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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_DippAu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H109 Au2 Cl15 N4 O5 P2'
_chemical_formula_weight         2470.56

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   11.131(2)
_cell_length_b                   24.888(5)
_cell_length_c                   21.128(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.78(3)
_cell_angle_gamma                90.00
_cell_volume                     5841(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    14158
_cell_measurement_theta_min      2.1753
_cell_measurement_theta_max      26.7444

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2476
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_T_max  0.5166
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(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  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40994
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.15
_reflns_number_total             10333
_reflns_number_gt                8022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0875P)²+35.1699P] 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         10333
_refine_ls_number_parameters     639
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Au1 Au 0.03902(3) 0.685232(11) 0.813134(14) 0.03620(13) Uani 1 1 d . . .
P1 P -0.0861(2) 0.74202(9) 0.75550(10) 0.0425(5) Uani 1 1 d . . .
C6 C 0.3864(7) 0.5086(3) 1.0207(4) 0.0350(16) Uani 1 1 d . . .
H6 H 0.3096 0.5142 1.0355 0.042 Uiso 1 1 calc R . .
O2 O 0.2563(5) 0.6120(3) 1.0219(2) 0.0437(13) Uani 1 1 d . . .
N1 N 0.1734(6) 0.6376(3) 0.9254(3) 0.0343(13) Uani 1 1 d . . .
C1 C 0.1610(7) 0.6377(3) 0.8616(4) 0.0337(15) Uani 1 1 d . . .
N2 N 0.2362(6) 0.6050(3) 0.8328(3) 0.0347(13) Uani 1 1 d . . .
O1 O 0.3854(6) 0.5432(3) 0.8289(3) 0.0506(15) Uani 1 1 d . . .
C3 C 0.3325(7) 0.5712(3) 0.9305(3) 0.0329(15) Uani 1 1 d . . .
C4 C 0.2574(7) 0.6056(3) 0.9642(4) 0.0373(16) Uani 1 1 d . . .
C5 C 0.4177(7) 0.5347(3) 0.9667(4) 0.0350(16) Uani 1 1 d . . .
C47 C -0.1622(9) 0.7084(4) 0.6874(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.3253(7) 0.5703(3) 0.8641(4) 0.0362(16) Uani 1 1 d . . .
C17 C 0.2299(8) 0.6053(4) 0.7647(4) 0.0420(18) Uani 1 1 d . . .
C11 C 0.0906(9) 0.6729(4) 0.9571(4) 0.0445(19) Uani 1 1 d . . .
C26 C 0.3657(10) 0.6871(4) 0.7674(5) 0.056(2) Uani 1 1 d . . .
H26 H 0.3402 0.6889 0.8114 0.067 Uiso 1 1 calc R . .
C41 C 0.0017(8) 0.7957(4) 0.7243(4) 0.0436(18) Uani 1 1 d . . .
C16 C -0.0175(8) 0.6512(4) 0.9727(5) 0.053(2) Uani 1 1 d . . .
C15 C -0.0970(11) 0.6872(5) 0.9984(5) 0.066(3) Uani 1 1 d . . .
H15 H -0.1735 0.6749 1.0080 0.079 Uiso 1 1 calc R . .
C12 C 0.1289(10) 0.7262(4) 0.9704(4) 0.055(2) Uani 1 1 d . . .
C35 C -0.2002(8) 0.7750(4) 0.7998(4) 0.049(2) Uani 1 1 d . . .
C14 C -0.0676(12) 0.7394(5) 1.0101(6) 0.078(4) Uani 1 1 d . . .
H14 H -0.1234 0.7622 1.0281 0.094 Uiso 1 1 calc R . .
C32 C 0.2515(11) 0.7475(4) 0.9571(5) 0.062(3) Uani 1 1 d . . .
H32 H 0.2995 0.7164 0.9441 0.075 Uiso 1 1 calc R . .
C13 C 0.0436(12) 0.7596(5) 0.9956(5) 0.070(3) Uani 1 1 d . . .
H13 H 0.0615 0.7961 1.0029 0.084 Uiso 1 1 calc R . .
C36 C -0.2310(10) 0.7527(5) 0.8576(5) 0.064(3) Uani 1 1 d . . .
H36 H -0.1929 0.7213 0.8733 0.077 Uiso 1 1 calc R . .
C23 C 0.0992(11) 0.5208(4) 0.7676(5) 0.060(3) Uani 1 1 d . . .
H23 H 0.1185 0.5269 0.8134 0.072 Uiso 1 1 calc R . .
C44 C 0.1566(10) 0.8732(4) 0.6810(5) 0.061(3) Uani 1 1 d . . .
H44 H 0.2086 0.8995 0.6664 0.074 Uiso 1 1 calc R . .
C22 C 0.1631(9) 0.5637(4) 0.7325(4) 0.052(2) Uani 1 1 d . . .
C31 C -0.1593(14) 0.5856(7) 0.9132(8) 0.103(5) Uani 1 1 d . . .
H31A H -0.2289 0.6037 0.9286 0.155 Uiso 1 1 calc R . .
H31B H -0.1769 0.5477 0.9076 0.155 Uiso 1 1 calc R . .
H31C H -0.1404 0.6011 0.8729 0.155 Uiso 1 1 calc R . .
C42 C 0.0510(10) 0.8356(4) 0.7642(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.0314 0.8362 0.8068 0.067 Uiso 1 1 calc R . .
C33 C 0.3167(16) 0.7707(6) 1.0152(7) 0.094(5) Uani 1 1 d . . .
H33A H 0.2790 0.8043 1.0261 0.141 Uiso 1 1 calc R . .
H33B H 0.4001 0.7773 1.0068 0.141 Uiso 1 1 calc R . .
H33C H 0.3133 0.7456 1.0501 0.141 Uiso 1 1 calc R . .
C40 C -0.2564(11) 0.8211(5) 0.7773(7) 0.072(3) Uani 1 1 d . . .
H40 H -0.2355 0.8363 0.7388 0.087 Uiso 1 1 calc R . .
C43 C 0.1258(11) 0.8735(4) 0.7439(5) 0.060(3) Uani 1 1 d . . .
H43 H 0.1572 0.9000 0.7720 0.073 Uiso 1 1 calc R . .
C28 C 0.351(2) 0.7429(5) 0.7397(9) 0.113(6) Uani 1 1 d . . .
H28A H 0.3998 0.7680 0.7651 0.169 Uiso 1 1 calc R . .
H28B H 0.2667 0.7535 0.7396 0.169 Uiso 1 1 calc R . .
H28C H 0.3755 0.7430 0.6965 0.169 Uiso 1 1 calc R . .
C45 C 0.1102(12) 0.8340(6) 0.6405(6) 0.074(3) Uani 1 1 d . . .
H45 H 0.1313 0.8332 0.5982 0.089 Uiso 1 1 calc R . .
C18 C 0.2862(9) 0.6456(4) 0.7328(4) 0.050(2) Uani 1 1 d . . .
C19 C 0.2751(15) 0.6453(5) 0.6669(5) 0.082(4) Uani 1 1 d . . .
H19 H 0.3131 0.6723 0.6443 0.098 Uiso 1 1 calc R . .
C21 C 0.1525(12) 0.5664(5) 0.6666(5) 0.073(3) Uani 1 1 d . . .
H21 H 0.1059 0.5407 0.6436 0.087 Uiso 1 1 calc R . .
C24 C -0.0352(13) 0.5232(5) 0.7567(8) 0.089(4) Uani 1 1 d . . .
H24A H -0.0624 0.5597 0.7636 0.133 Uiso 1 1 calc R . .
H24B H -0.0717 0.4992 0.7860 0.133 Uiso 1 1 calc R . .
H24C H -0.0584 0.5125 0.7135 0.133 Uiso 1 1 calc R . .
C29 C -0.0506(10) 0.5925(5) 0.9618(5) 0.066(3) Uani 1 1 d . . .
H29 H 0.0194 0.5743 0.9447 0.079 Uiso 1 1 calc R . .
C20 C 0.2101(15) 0.6066(6) 0.6345(5) 0.086(4) Uani 1 1 d . . .
H20 H 0.2041 0.6072 0.5899 0.104 Uiso 1 1 calc R . .
C30 C -0.0776(15) 0.5643(6) 1.0252(8) 0.095(4) Uani 1 1 d . . .
H30A H -0.0084 0.5678 1.0553 0.143 Uiso 1 1 calc R . .
H30B H -0.0942 0.5266 1.0172 0.143 Uiso 1 1 calc R . .
H30C H -0.1470 0.5810 1.0424 0.143 Uiso 1 1 calc R . .
C52 C -0.2708(10) 0.7268(5) 0.6589(5) 0.064(3) Uani 1 1 d . . .
H52 H -0.3061 0.7578 0.6750 0.077 Uiso 1 1 calc R . .
C7 C 0.5335(7) 0.5262(3) 0.9462(4) 0.0376(16) Uani 1 1 d . . .
H7 H 0.5574 0.5440 0.9099 0.045 Uiso 1 1 calc R . .
Cl2 Cl 0.5579(3) 0.66600(14) 1.01696(17) 0.0793(8) Uani 1 1 d . . .
C90 C 0.5237(10) 0.6279(5) 1.0842(5) 0.063(3) Uani 1 1 d . . .
H90 H 0.4619 0.6009 1.0708 0.076 Uiso 1 1 calc R . .
C51 C -0.3271(13) 0.7012(6) 0.6086(6) 0.082(4) Uani 1 1 d . . .
H51 H -0.4014 0.7137 0.5906 0.098 Uiso 1 1 calc R . .
C38 C -0.3738(13) 0.8228(7) 0.8679(8) 0.095(5) Uani 1 1 d . . .
H38 H -0.4337 0.8387 0.8910 0.114 Uiso 1 1 calc R . .
C37 C -0.3173(13) 0.7774(6) 0.8908(6) 0.082(4) Uani 1 1 d . . .
H37 H -0.3378 0.7629 0.9297 0.099 Uiso 1 1 calc R . .
C39 C -0.3445(13) 0.8455(6) 0.8118(8) 0.092(4) Uani 1 1 d . . .
H39 H -0.3832 0.8770 0.7968 0.110 Uiso 1 1 calc R . .
Cl1 Cl 0.4641(3) 0.67027(16) 1.14109(16) 0.0810(9) Uani 1 1 d . . .
Cl3 Cl 0.6485(4) 0.59480(19) 1.1165(2) 0.1092(14) Uani 1 1 d . . .
C48 C -0.1078(12) 0.6645(4) 0.6623(6) 0.068(3) Uani 1 1 d . . .
H48 H -0.0330 0.6527 0.6804 0.081 Uiso 1 1 calc R . .
C46 C 0.0328(11) 0.7958(5) 0.6617(5) 0.063(3) Uani 1 1 d . . .
H46 H 0.0007 0.7695 0.6335 0.075 Uiso 1 1 calc R . .
C50 C -0.2725(15) 0.6559(6) 0.5840(7) 0.090(5) Uani 1 1 d . . .
H50 H -0.3107 0.6378 0.5493 0.108 Uiso 1 1 calc R . .
C49 C -0.1623(14) 0.6372(5) 0.6102(7) 0.087(4) Uani 1 1 d . . .
H49 H -0.1255 0.6069 0.5933 0.105 Uiso 1 1 calc R . .
Cl5 Cl 0.5868(7) 0.4521(3) 0.7527(4) 0.131(2) Uani 0.75 1 d P . .
Cl6 Cl 0.4470(7) 0.4934(4) 0.6528(3) 0.109(2) Uani 0.65 1 d P . .
Cl66 Cl 0.482(3) 0.5335(15) 0.6522(14) 0.067(7) Uani 0.10 1 d P . .
Cl7 Cl -0.2563(13) 0.5220(3) 0.4867(4) 0.178(4) Uani 0.75 1 d P . .
C34 C 0.2461(15) 0.7866(6) 0.9023(7) 0.089(4) Uani 1 1 d . . .
H34A H 0.1880 0.7741 0.8693 0.133 Uiso 1 1 calc R . .
H34B H 0.3249 0.7892 0.8854 0.133 Uiso 1 1 calc R . .
H34C H 0.2220 0.8217 0.9169 0.133 Uiso 1 1 calc R . .
C25 C 0.1467(13) 0.4647(5) 0.7520(9) 0.094(5) Uani 1 1 d . . .
H25A H 0.1089 0.4381 0.7777 0.141 Uiso 1 1 calc R . .
H25B H 0.2332 0.4637 0.7610 0.141 Uiso 1 1 calc R . .
H25C H 0.1278 0.4570 0.7074 0.141 Uiso 1 1 calc R . .
C91 C 0.5338(12) 0.5119(6) 0.7210(8) 0.067(4) Uani 0.75 1 d P . .
H91 H 0.4825 0.5299 0.7511 0.081 Uiso 0.75 1 calc PR . .
C27 C 0.4947(16) 0.6726(9) 0.7717(14) 0.149(10) Uani 1 1 d . . .
H27A H 0.5182 0.6613 0.7303 0.223 Uiso 1 1 calc R . .
H27B H 0.5083 0.6433 0.8017 0.223 Uiso 1 1 calc R . .
H27C H 0.5423 0.7035 0.7859 0.223 Uiso 1 1 calc R . .
C92 C -0.289(4) 0.4777(15) 0.5502(15) 0.162(15) Uani 0.75 1 d P . .
H92 H -0.3295 0.4973 0.5835 0.195 Uiso 0.75 1 calc PR . .
Cl4 Cl 0.629(3) 0.5571(12) 0.6909(11) 0.097(10) Uani 0.25 1 d P . .
Cl44 Cl 0.6605(17) 0.5546(9) 0.7132(11) 0.156(9) Uani 0.50 1 d P . .
Cl9 Cl -0.1525(18) 0.4524(7) 0.5799(8) 0.262(8) Uani 0.75 1 d P . .
Cl8 Cl -0.3798(12) 0.4277(4) 0.5183(6) 0.193(5) Uani 0.75 1 d P . .
O3W O -0.0400(8) 0.4443(4) 0.6872(4) 0.0278(19) Uani 0.50 1 d PU . .


_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
Au1 C1 2.027(7) . ?
Au1 P1 2.280(2) . ?
P1 C41 1.805(9) . ?
P1 C35 1.822(10) . ?
P1 C47 1.825(9) . ?
C6 C5 1.378(11) . ?
C6 C7 1.396(11) 3_667 ?
O2 C4 1.230(10) . ?
N1 C1 1.346(10) . ?
N1 C4 1.441(10) . ?
N1 C11 1.468(11) . ?
C1 N2 1.342(10) . ?
N2 C17 1.435(10) . ?
N2 C2 1.443(10) . ?
O1 C2 1.233(10) . ?
C3 C2 1.399(11) . ?
C3 C4 1.422(11) . ?
C3 C5 1.487(10) . ?
C5 C7 1.402(11) . ?
C47 C48 1.371(16) . ?
C47 C52 1.391(14) . ?
C17 C18 1.382(13) . ?
C17 C22 1.421(13) . ?
C11 C16 1.379(14) . ?
C11 C12 1.417(14) . ?
C26 C27 1.48(2) . ?
C26 C28 1.513(16) . ?
C26 C18 1.516(15) . ?
C41 C46 1.389(14) . ?
C41 C42 1.394(14) . ?
C16 C15 1.395(14) . ?
C16 C29 1.519(16) . ?
C15 C14 1.359(19) . ?
C12 C13 1.394(15) . ?
C12 C32 1.508(17) . ?
C35 C40 1.376(13) . ?
C35 C36 1.404(14) . ?
C14 C13 1.39(2) . ?
C32 C33 1.500(15) . ?
C32 C34 1.511(17) . ?
C36 C37 1.372(17) . ?
C23 C24 1.500(18) . ?
C23 C22 1.505(15) . ?
C23 C25 1.535(17) . ?
C44 C45 1.377(17) . ?
C44 C43 1.394(16) . ?
C22 C21 1.391(15) . ?
C31 C29 1.545(19) . ?
C42 C43 1.347(15) . ?
C40 C39 1.398(18) . ?
C45 C46 1.377(16) . ?
C18 C19 1.389(14) . ?
C19 C20 1.36(2) . ?
C21 C20 1.39(2) . ?
C29 C30 1.558(17) . ?
C52 C51 1.357(17) . ?
C7 C6 1.396(11) 3_667 ?
Cl2 C90 1.770(13) . ?
C90 Cl3 1.718(12) . ?
C90 Cl1 1.761(11) . ?
C51 C50 1.40(2) . ?
C38 C37 1.37(2) . ?
C38 C39 1.37(2) . ?
C48 C49 1.398(16) . ?
C50 C49 1.39(2) . ?
Cl5 C91 1.720(16) . ?
Cl6 Cl66 1.07(4) . ?
Cl6 C91 1.743(19) . ?
Cl66 Cl4 1.87(4) . ?
Cl66 Cl44 2.35(4) . ?
Cl7 C92 1.79(4) . ?
C91 Cl4 1.70(3) . ?
C92 Cl8 1.71(3) . ?
C92 Cl9 1.72(4) . ?
Cl4 Cl44 0.57(5) . ?

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
C1 Au1 P1 175.6(2) . . ?
C41 P1 C35 105.5(4) . . ?
C41 P1 C47 106.6(4) . . ?
C35 P1 C47 108.0(5) . . ?
C41 P1 Au1 109.1(3) . . ?
C35 P1 Au1 115.3(3) . . ?
C47 P1 Au1 111.9(3) . . ?
C5 C6 C7 121.3(7) . 3_667 ?
C1 N1 C4 126.2(7) . . ?
C1 N1 C11 115.5(6) . . ?
C4 N1 C11 118.3(6) . . ?
N2 C1 N1 115.3(6) . . ?
N2 C1 Au1 122.8(5) . . ?
N1 C1 Au1 121.9(6) . . ?
C1 N2 C17 117.4(6) . . ?
C1 N2 C2 125.8(6) . . ?
C17 N2 C2 116.8(6) . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 C5 119.9(7) . . ?
C4 C3 C5 119.1(7) . . ?
O2 C4 C3 128.2(7) . . ?
O2 C4 N1 116.4(7) . . ?
C3 C4 N1 115.4(7) . . ?
C6 C5 C7 118.1(7) . . ?
C6 C5 C3 121.8(7) . . ?
C7 C5 C3 120.1(7) . . ?
C48 C47 C52 119.2(10) . . ?
C48 C47 P1 118.4(8) . . ?
C52 C47 P1 122.4(8) . . ?
O1 C2 C3 128.0(7) . . ?
O1 C2 N2 115.7(7) . . ?
C3 C2 N2 116.3(7) . . ?
C18 C17 C22 122.3(8) . . ?
C18 C17 N2 120.0(8) . . ?
C22 C17 N2 117.7(8) . . ?
C16 C11 C12 125.2(9) . . ?
C16 C11 N1 117.2(8) . . ?
C12 C11 N1 117.6(9) . . ?
C27 C26 C28 109.4(15) . . ?
C27 C26 C18 113.3(11) . . ?
C28 C26 C18 113.1(11) . . ?
C46 C41 C42 117.5(9) . . ?
C46 C41 P1 121.7(8) . . ?
C42 C41 P1 120.5(7) . . ?
C11 C16 C15 115.2(10) . . ?
C11 C16 C29 123.2(9) . . ?
C15 C16 C29 121.5(10) . . ?
C14 C15 C16 122.3(12) . . ?
C13 C12 C11 115.5(11) . . ?
C13 C12 C32 120.7(11) . . ?
C11 C12 C32 123.8(9) . . ?
C40 C35 C36 119.9(11) . . ?
C40 C35 P1 121.0(9) . . ?
C36 C35 P1 119.1(7) . . ?
C15 C14 C13 120.9(10) . . ?
C33 C32 C12 112.2(11) . . ?
C33 C32 C34 111.8(11) . . ?
C12 C32 C34 112.2(10) . . ?
C14 C13 C12 120.5(12) . . ?
C37 C36 C35 119.1(11) . . ?
C24 C23 C22 113.3(10) . . ?
C24 C23 C25 111.0(10) . . ?
C22 C23 C25 111.1(11) . . ?
C45 C44 C43 119.4(10) . . ?
C21 C22 C17 116.9(10) . . ?
C21 C22 C23 120.9(10) . . ?
C17 C22 C23 122.1(8) . . ?
C43 C42 C41 122.2(10) . . ?
C35 C40 C39 120.0(13) . . ?
C42 C43 C44 119.8(10) . . ?
C44 C45 C46 120.3(11) . . ?
C17 C18 C19 118.2(10) . . ?
C17 C18 C26 121.8(8) . . ?
C19 C18 C26 119.8(10) . . ?
C20 C19 C18 121.1(12) . . ?
C20 C21 C22 120.7(11) . . ?
C16 C29 C31 112.3(11) . . ?
C16 C29 C30 111.2(11) . . ?
C31 C29 C30 109.5(11) . . ?
C19 C20 C21 120.7(10) . . ?
C51 C52 C47 121.9(13) . . ?
C6 C7 C5 120.6(7) 3_667 . ?
Cl3 C90 Cl1 110.3(6) . . ?
Cl3 C90 Cl2 111.4(6) . . ?
Cl1 C90 Cl2 109.7(6) . . ?
C52 C51 C50 118.7(12) . . ?
C37 C38 C39 121.1(13) . . ?
C38 C37 C36 120.7(13) . . ?
C38 C39 C40 119.1(12) . . ?
C47 C48 C49 120.7(11) . . ?
C45 C46 C41 120.8(11) . . ?
C49 C50 C51 121.1(12) . . ?
C50 C49 C48 118.4(13) . . ?
Cl66 Cl6 C91 65.2(17) . . ?
Cl6 Cl66 Cl4 127(2) . . ?
Cl6 Cl66 Cl44 120(2) . . ?
Cl4 Cl66 Cl44 8.4(12) . . ?
Cl4 C91 Cl5 120.9(15) . . ?
Cl4 C91 Cl6 101.0(13) . . ?
Cl5 C91 Cl6 104.6(10) . . ?
Cl8 C92 Cl9 111(2) . . ?
Cl8 C92 Cl7 107.2(19) . . ?
Cl9 C92 Cl7 106.3(19) . . ?
Cl44 Cl4 C91 89(4) . . ?
Cl44 Cl4 Cl66 143(5) . . ?
C91 Cl4 Cl66 53.7(14) . . ?
Cl4 Cl44 Cl66 29(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.332
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.166

# start Validation Reply Form
_vrf_PLAT220_DippAu              
;
PROBLEM: Large Non-Solvent   C  Ueq(max)/Ueq(min) ...   4.5 Ratio
RESPONSE: There is likely some disorder of methyl groups in the
structure as indicated by their thermal ellipsoids.  Attempts were
made to split the C positions and refine in a disordered model,
but these did not greatly improve the model and the methyl groups
were left in their average form.
;
_vrf_PLAT311_DippAu              
;
PROBLEM: Isolated Disordered Oxygen Atom (No H's ?) .....    O3W      
RESPONSE: Hydrogen atoms on this solvent water molecule could not
be reliably located from the difference electron density map,
most likely owing to the presence of a very heavy atom (Au) in
the structure.
;
_vrf_PLAT601_DippAu              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .  38 Ang3      
RESPONSE: This void was tested for the presence of water, even
though it is a bit smaller than 40 Ang3.  There does not appear
to be enough volume to support a water molecule, as even a single
oxygen atom is sterically hindered by several H atoms attached
to well-refined C atoms on aromatic rings in the structure.
;
_vrf_FORMU01_DippAu              
;
PROBLEM: Discrepency in atom counts      
RESPONSE: Hydrogen atoms on O3W could not
be reliably located from the difference electron density map,
most likely owing to the presence of a very heavy atom (Au) in
the structure.
;
_vrf_CELLZ01_DippAu              
;
PROBLEM: Difference between formula and atom site contents       
RESPONSE: Hydrogen atoms on O3W could not
be reliably located from the difference electron density map,
most likely owing to the presence of a very heavy atom (Au) in
the structure.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 985394'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_DippAg

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H109 Ag2 Cl17 N4 O4 P2'
_chemical_formula_weight         2359.28

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.194(2)
_cell_length_b                   24.889(5)
_cell_length_c                   21.474(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.25(3)
_cell_angle_gamma                90.00
_cell_volume                     5978(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    16457
_cell_measurement_theta_min      2.5061
_cell_measurement_theta_max      26.7590

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(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  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40841
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.15
_reflns_number_total             10575
_reflns_number_gt                7885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0111P)²+0.0845P] 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         10575
_refine_ls_number_parameters     638
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46036(5) 0.31482(2) 0.18348(3) 0.0796(8) Uani 1 1 d . . .
P1 P 0.58883(18) 0.25752(8) 0.24281(10) 0.0821(9) Uani 1 1 d . . .
O1 O 0.2441(5) 0.3878(2) -0.0234(2) 0.0820(14) Uani 1 1 d . . .
O2 O 0.1084(5) 0.4570(2) 0.1669(2) 0.0909(16) Uani 1 1 d . . .
N2 N 0.3228(5) 0.3622(2) 0.0717(2) 0.0711(14) Uani 1 1 d . . .
N1 N 0.2564(5) 0.3949(2) 0.1628(2) 0.0728(15) Uani 1 1 d . . .
C1 C 0.3337(6) 0.3625(3) 0.1336(3) 0.0705(16) Uani 1 1 d . . .
C28 C 0.1912(12) 0.2265(5) -0.0167(6) 0.137(4) Uani 1 1 d . . .
H28A H 0.1842 0.2529 -0.0499 0.205 Uiso 1 1 calc R . .
H28B H 0.1123 0.2137 -0.0070 0.205 Uiso 1 1 calc R . .
H28C H 0.2394 0.1966 -0.0301 0.205 Uiso 1 1 calc R . .
C26 C 0.2504(9) 0.2522(3) 0.0410(4) 0.101(3) Uani 1 1 d . . .
H26 H 0.2003 0.2830 0.0531 0.122 Uiso 1 1 calc R . .
C18 C 0.3727(8) 0.2735(3) 0.0280(4) 0.091(2) Uani 1 1 d . . .
C17 C 0.4090(7) 0.3273(3) 0.0404(3) 0.0797(18) Uani 1 1 d . . .
C19 C 0.4614(10) 0.2417(4) 0.0022(4) 0.108(3) Uani 1 1 d . . .
H19 H 0.4440 0.2056 -0.0074 0.130 Uiso 1 1 calc R . .
C3 C 0.1644(6) 0.4283(3) 0.0668(3) 0.0706(16) Uani 1 1 d . . .
C22 C 0.5166(7) 0.3486(3) 0.0263(4) 0.091(2) Uani 1 1 d . . .
C2 C 0.2398(6) 0.3934(3) 0.0334(3) 0.0728(16) Uani 1 1 d . . .
C21 C 0.5990(8) 0.3125(5) 0.0007(4) 0.105(3) Uani 1 1 d . . .
H21 H 0.6749 0.3253 -0.0093 0.126 Uiso 1 1 calc R . .
C23 C 0.5498(8) 0.4074(4) 0.0368(5) 0.102(3) Uani 1 1 d . . .
H23 H 0.4799 0.4254 0.0546 0.122 Uiso 1 1 calc R . .
C20 C 0.5733(10) 0.2613(5) -0.0097(5) 0.114(3) Uani 1 1 d . . .
H20 H 0.6315 0.2383 -0.0253 0.137 Uiso 1 1 calc R . .
C4 C 0.1690(6) 0.4293(3) 0.1325(3) 0.0762(17) Uani 1 1 d . . .
C11 C 0.2632(7) 0.3952(3) 0.2304(3) 0.0786(18) Uani 1 1 d . . .
C16 C 0.2063(9) 0.3543(4) 0.2624(4) 0.097(2) Uani 1 1 d . . .
C12 C 0.3278(8) 0.4364(3) 0.2600(4) 0.092(2) Uani 1 1 d . . .
C29 C 0.1311(9) 0.3122(4) 0.2289(5) 0.107(3) Uani 1 1 d . . .
H29 H 0.1562 0.3108 0.1852 0.129 Uiso 1 1 calc R . .
C32 C 0.3905(10) 0.4796(4) 0.2250(5) 0.107(3) Uani 1 1 d . . .
H32 H 0.3742 0.4728 0.1801 0.128 Uiso 1 1 calc R . .
C13 C 0.3375(12) 0.4349(5) 0.3250(5) 0.122(3) Uani 1 1 d . . .
H13 H 0.3827 0.4612 0.3467 0.146 Uiso 1 1 calc R . .
C33 C 0.3414(11) 0.5356(4) 0.2388(7) 0.133(4) Uani 1 1 d . . .
H33A H 0.2547 0.5345 0.2373 0.199 Uiso 1 1 calc R . .
H33B H 0.3684 0.5609 0.2079 0.199 Uiso 1 1 calc R . .
H33C H 0.3701 0.5470 0.2799 0.199 Uiso 1 1 calc R . .
C34 C 0.5257(12) 0.4774(5) 0.2363(8) 0.150(5) Uani 1 1 d . . .
H34A H 0.5459 0.4871 0.2792 0.224 Uiso 1 1 calc R . .
H34B H 0.5635 0.5024 0.2085 0.224 Uiso 1 1 calc R . .
H34C H 0.5539 0.4413 0.2283 0.224 Uiso 1 1 calc R . .
C27 C 0.2551(12) 0.2129(5) 0.0944(6) 0.139(4) Uani 1 1 d . . .
H27A H 0.2973 0.1807 0.0823 0.209 Uiso 1 1 calc R . .
H27B H 0.1744 0.2035 0.1052 0.209 Uiso 1 1 calc R . .
H27C H 0.2966 0.2291 0.1302 0.209 Uiso 1 1 calc R . .
C5 C 0.0798(6) 0.4645(2) 0.0324(3) 0.0694(16) Uani 1 1 d . . .
C6 C 0.1129(5) 0.4912(3) -0.0213(3) 0.0691(16) Uani 1 1 d . . .
H6 H 0.1895 0.4854 -0.0364 0.083 Uiso 1 1 calc R . .
C7 C -0.0352(6) 0.4736(3) 0.0531(3) 0.0734(17) Uani 1 1 d . . .
H7 H -0.0604 0.4559 0.0889 0.088 Uiso 1 1 calc R . .
C25 C 0.5754(12) 0.4366(5) -0.0262(6) 0.142(4) Uani 1 1 d . . .
H25A H 0.6444 0.4203 -0.0446 0.213 Uiso 1 1 calc R . .
H25B H 0.5913 0.4743 -0.0182 0.213 Uiso 1 1 calc R . .
H25C H 0.5064 0.4331 -0.0547 0.213 Uiso 1 1 calc R . .
C35 C 0.6655(8) 0.2915(3) 0.3086(4) 0.093(2) Uani 1 1 d . . .
C47 C 0.7034(7) 0.2238(3) 0.1994(4) 0.087(2) Uani 1 1 d . . .
C41 C 0.5009(7) 0.2045(3) 0.2764(4) 0.0825(19) Uani 1 1 d . . .
C48 C 0.7336(9) 0.2444(4) 0.1412(5) 0.106(3) Uani 1 1 d . . .
H48 H 0.6943 0.2749 0.1246 0.127 Uiso 1 1 calc R . .
C52 C 0.7583(9) 0.1776(4) 0.2212(5) 0.113(3) Uani 1 1 d . . .
H52 H 0.7360 0.1622 0.2590 0.135 Uiso 1 1 calc R . .
C46 C 0.4506(10) 0.1647(4) 0.2379(4) 0.104(3) Uani 1 1 d . . .
H46 H 0.4695 0.1636 0.1957 0.125 Uiso 1 1 calc R . .
C51 C 0.8470(11) 0.1537(5) 0.1869(7) 0.137(4) Uani 1 1 d . . .
H51 H 0.8872 0.1231 0.2024 0.165 Uiso 1 1 calc R . .
C40 C 0.7669(9) 0.2718(4) 0.3393(4) 0.105(3) Uani 1 1 d . . .
H40 H 0.7993 0.2391 0.3261 0.126 Uiso 1 1 calc R . .
C42 C 0.4714(9) 0.2047(4) 0.3381(4) 0.106(3) Uani 1 1 d . . .
H42 H 0.5032 0.2312 0.3651 0.128 Uiso 1 1 calc R . .
C43 C 0.3952(10) 0.1659(5) 0.3607(5) 0.119(3) Uani 1 1 d . . .
H43 H 0.3767 0.1662 0.4030 0.143 Uiso 1 1 calc R . .
C44 C 0.3469(8) 0.1274(4) 0.3223(5) 0.103(3) Uani 1 1 d . . .
H44 H 0.2952 0.1012 0.3377 0.124 Uiso 1 1 calc R . .
C15 C 0.2151(13) 0.3550(5) 0.3266(4) 0.126(4) Uani 1 1 d . . .
H15 H 0.1763 0.3284 0.3494 0.152 Uiso 1 1 calc R . .
C45 C 0.3748(10) 0.1275(4) 0.2605(5) 0.111(3) Uani 1 1 d . . .
H45 H 0.3410 0.1014 0.2335 0.133 Uiso 1 1 calc R . .
C39 C 0.8215(11) 0.2980(6) 0.3882(5) 0.127(4) Uani 1 1 d . . .
H39 H 0.8909 0.2838 0.4080 0.152 Uiso 1 1 calc R . .
C38 C 0.7756(15) 0.3443(6) 0.4079(7) 0.151(5) Uani 1 1 d . . .
H38 H 0.8184 0.3643 0.4385 0.181 Uiso 1 1 calc R . .
C36 C 0.6160(15) 0.3369(4) 0.3313(6) 0.150(5) Uani 1 1 d . . .
H36 H 0.5466 0.3507 0.3110 0.180 Uiso 1 1 calc R . .
C49 C 0.8209(11) 0.2195(5) 0.1088(6) 0.129(4) Uani 1 1 d . . .
H49 H 0.8435 0.2339 0.0705 0.155 Uiso 1 1 calc R . .
C50 C 0.8753(11) 0.1745(5) 0.1314(7) 0.140(4) Uani 1 1 d . . .
H50 H 0.9336 0.1575 0.1080 0.168 Uiso 1 1 calc R . .
C14 C 0.2806(14) 0.3946(6) 0.3581(5) 0.145(5) Uani 1 1 d . . .
H14 H 0.2866 0.3943 0.4019 0.173 Uiso 1 1 calc R . .
C24 C 0.6561(12) 0.4142(6) 0.0840(6) 0.150(5) Uani 1 1 d . . .
H24A H 0.6289 0.4089 0.1259 0.225 Uiso 1 1 calc R . .
H24B H 0.6891 0.4500 0.0804 0.225 Uiso 1 1 calc R . .
H24C H 0.7171 0.3878 0.0755 0.225 Uiso 1 1 calc R . .
C37 C 0.6640(16) 0.3642(5) 0.3840(7) 0.157(5) Uani 1 1 d . . .
H37 H 0.6251 0.3935 0.4020 0.188 Uiso 1 1 calc R . .
C30 C 0.1499(17) 0.2568(5) 0.2570(7) 0.175(6) Uani 1 1 d . . .
H30A H 0.2325 0.2460 0.2529 0.262 Uiso 1 1 calc R . .
H30B H 0.0977 0.2312 0.2353 0.262 Uiso 1 1 calc R . .
H30C H 0.1314 0.2576 0.3007 0.262 Uiso 1 1 calc R . .
C31 C 0.0006(14) 0.3274(7) 0.2277(10) 0.208(9) Uani 1 1 d . . .
H31A H -0.0394 0.3074 0.2595 0.312 Uiso 1 1 calc R . .
H31B H -0.0358 0.3190 0.1871 0.312 Uiso 1 1 calc R . .
H31C H -0.0069 0.3656 0.2357 0.312 Uiso 1 1 calc R . .
Cl17 Cl 0.9447(2) 0.16837(12) 0.48501(14) 0.1186(11) Uani 1 1 d . . .
Cl18 Cl 0.8603(3) 0.09584(15) 0.38844(18) 0.1498(14) Uani 1 1 d . . .
Cl19 Cl 1.0378(3) 0.17381(13) 0.36145(13) 0.1226(11) Uani 1 1 d . . .
C100 C 0.9821(8) 0.1314(4) 0.4187(4) 0.102(3) Uani 1 1 d . . .
H100 H 1.0454 0.1053 0.4312 0.123 Uiso 1 1 calc R . .
Cl8 Cl 0.9104(5) 0.5506(3) 0.2449(3) 0.244(3) Uani 1 1 d . . .
Cl9 Cl 0.8484(4) 0.4453(3) 0.2950(3) 0.212(5) Uani 0.50 1 d PU . .
Cl39 Cl 0.8224(4) 0.4582(3) 0.2533(3) 0.399(14) Uani 0.50 1 d PU . .
Cl10 Cl 1.0391(7) 0.5000(4) 0.3382(3) 0.282(4) Uani 1 1 d . . .
C103 C 0.9559(11) 0.4902(6) 0.2705(6) 0.144(5) Uani 1 1 d . . .
H103 H 1.0055 0.4728 0.2391 0.173 Uiso 1 1 calc R . .
Cl21 Cl 0.4217(9) 0.6032(4) 0.4066(4) 0.183(3) Uani 0.50 1 d P . .
Cl22 Cl 0.6534(12) 0.5450(4) 0.3988(5) 0.210(5) Uani 0.50 1 d P . .
Cl24 Cl 0.2135(12) 0.5268(5) 0.4823(4) 0.212(5) Uani 0.50 1 d P . .
Cl25 Cl 0.0821(12) 0.4316(5) 0.5057(5) 0.230(6) Uani 0.50 1 d P . .
Cl23 Cl 0.5375(18) 0.5781(5) 0.5160(5) 0.315(11) Uani 0.50 1 d P . .
C102 C 0.1863(6) 0.4779(7) 0.5450(7) 0.222(17) Uani 0.50 1 d PU . .
H10A H 0.2602 0.4597 0.5589 0.266 Uiso 0.50 1 calc PR . .
H10B H 0.1504 0.4952 0.5808 0.266 Uiso 0.50 1 calc PR . .
C101 C 0.5007(5) 0.5565(5) 0.4392(4) 0.185(13) Uani 0.50 1 d PU . .
H101 H 0.4545 0.5226 0.4400 0.222 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.109(7) . ?
Ag1 P1 2.362(2) . ?
P1 C41 1.814(8) . ?
P1 C47 1.819(8) . ?
P1 C35 1.830(9) . ?
O1 C2 1.230(8) . ?
O2 C4 1.234(8) . ?
N2 C1 1.330(8) . ?
N2 C2 1.443(8) . ?
N2 C17 1.478(8) . ?
N1 C1 1.354(8) . ?
N1 C4 1.435(9) . ?
N1 C11 1.451(9) . ?
C28 C26 1.523(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C26 C18 1.504(13) . ?
C26 C27 1.507(14) . ?
C26 H26 0.9900 . ?
C18 C19 1.401(12) . ?
C18 C17 1.423(11) . ?
C17 C22 1.360(11) . ?
C19 C20 1.377(16) . ?
C19 H19 0.9400 . ?
C3 C4 1.410(9) . ?
C3 C2 1.424(9) . ?
C3 C5 1.484(9) . ?
C22 C21 1.415(11) . ?
C22 C23 1.526(13) . ?
C21 C20 1.322(15) . ?
C21 H21 0.9400 . ?
C23 C24 1.542(15) . ?
C23 C25 1.571(14) . ?
C23 H23 0.9900 . ?
C20 H20 0.9400 . ?
C11 C12 1.395(11) . ?
C11 C16 1.395(11) . ?
C16 C15 1.378(12) . ?
C16 C29 1.510(14) . ?
C12 C13 1.397(13) . ?
C12 C32 1.501(13) . ?
C29 C31 1.508(18) . ?
C29 C30 1.518(15) . ?
C29 H29 0.9900 . ?
C32 C34 1.525(16) . ?
C32 C33 1.531(13) . ?
C32 H32 0.9900 . ?
C13 C14 1.397(18) . ?
C13 H13 0.9400 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C5 C6 1.392(9) . ?
C5 C7 1.396(9) . ?
C6 C7 1.394(9) 3_565 ?
C6 H6 0.9400 . ?
C7 C6 1.394(9) 3_565 ?
C7 H7 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C35 C36 1.357(15) . ?
C35 C40 1.381(12) . ?
C47 C52 1.378(12) . ?
C47 C48 1.406(12) . ?
C41 C42 1.378(12) . ?
C41 C46 1.394(12) . ?
C48 C49 1.370(14) . ?
C48 H48 0.9400 . ?
C52 C51 1.392(15) . ?
C52 H52 0.9400 . ?
C46 C45 1.358(13) . ?
C46 H46 0.9400 . ?
C51 C50 1.347(18) . ?
C51 H51 0.9400 . ?
C40 C39 1.361(14) . ?
C40 H40 0.9400 . ?
C42 C43 1.389(13) . ?
C42 H42 0.9400 . ?
C43 C44 1.363(14) . ?
C43 H43 0.9400 . ?
C44 C45 1.374(14) . ?
C44 H44 0.9400 . ?
C15 C14 1.387(18) . ?
C15 H15 0.9400 . ?
C45 H45 0.9400 . ?
C39 C38 1.336(19) . ?
C39 H39 0.9400 . ?
C38 C37 1.42(2) . ?
C38 H38 0.9400 . ?
C36 C37 1.409(17) . ?
C36 H36 0.9400 . ?
C49 C50 1.355(17) . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C14 H14 0.9400 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C37 H37 0.9400 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
Cl17 C100 1.761(10) . ?
Cl18 C100 1.730(11) . ?
Cl19 C100 1.754(9) . ?
C100 H100 0.9900 . ?
Cl8 C103 1.675(16) . ?
Cl9 Cl39 0.9845(2) . ?
Cl9 C103 1.738(14) . ?
Cl10 C103 1.712(16) . ?
C103 H103 0.9900 . ?
Cl21 C101 1.605(9) . ?
Cl22 C101 1.968(12) . ?
Cl22 C102 2.198(14) 3_666 ?
Cl24 C102 1.849(12) . ?
Cl25 C102 1.823(11) . ?
Cl23 C101 1.768(10) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C101 H101 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 P1 175.26(18) . . ?
C41 P1 C47 105.8(4) . . ?
C41 P1 C35 106.0(4) . . ?
C47 P1 C35 106.8(4) . . ?
C41 P1 Ag1 109.0(2) . . ?
C47 P1 Ag1 115.4(3) . . ?
C35 P1 Ag1 113.2(3) . . ?
C1 N2 C2 126.8(5) . . ?
C1 N2 C17 115.0(5) . . ?
C2 N2 C17 118.2(5) . . ?
C1 N1 C4 125.5(6) . . ?
C1 N1 C11 117.1(5) . . ?
C4 N1 C11 117.3(5) . . ?
N2 C1 N1 115.5(6) . . ?
N2 C1 Ag1 122.5(5) . . ?
N1 C1 Ag1 122.0(5) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C26 C27 111.4(9) . . ?
C18 C26 C28 111.5(9) . . ?
C27 C26 C28 110.4(9) . . ?
C18 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C19 C18 C17 113.8(9) . . ?
C19 C18 C26 122.7(8) . . ?
C17 C18 C26 123.5(7) . . ?
C22 C17 C18 124.9(7) . . ?
C22 C17 N2 118.2(7) . . ?
C18 C17 N2 116.9(7) . . ?
C20 C19 C18 122.5(9) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 C5 119.0(6) . . ?
C2 C3 C5 120.0(6) . . ?
C17 C22 C21 115.9(9) . . ?
C17 C22 C23 123.6(7) . . ?
C21 C22 C23 120.5(8) . . ?
O1 C2 C3 127.9(6) . . ?
O1 C2 N2 117.1(6) . . ?
C3 C2 N2 115.0(6) . . ?
C20 C21 C22 122.4(9) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C22 C23 C24 112.2(9) . . ?
C22 C23 C25 111.6(9) . . ?
C24 C23 C25 110.7(9) . . ?
C22 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C4 C3 127.6(6) . . ?
O2 C4 N1 116.3(6) . . ?
C3 C4 N1 116.2(6) . . ?
C12 C11 C16 123.4(7) . . ?
C12 C11 N1 117.7(7) . . ?
C16 C11 N1 118.9(7) . . ?
C15 C16 C11 117.9(9) . . ?
C15 C16 C29 120.2(9) . . ?
C11 C16 C29 121.8(7) . . ?
C11 C12 C13 116.9(9) . . ?
C11 C12 C32 123.0(7) . . ?
C13 C12 C32 120.0(9) . . ?
C31 C29 C16 110.8(10) . . ?
C31 C29 C30 110.7(12) . . ?
C16 C29 C30 112.0(10) . . ?
C31 C29 H29 107.7 . . ?
C16 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C12 C32 C34 112.1(9) . . ?
C12 C32 C33 112.2(9) . . ?
C34 C32 C33 111.3(9) . . ?
C12 C32 H32 107.0 . . ?
C34 C32 H32 107.0 . . ?
C33 C32 H32 107.0 . . ?
C12 C13 C14 120.6(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 C7 117.7(6) . . ?
C6 C5 C3 121.1(6) . . ?
C7 C5 C3 121.2(6) . . ?
C5 C6 C7 121.6(6) . 3_565 ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 3_565 . ?
C6 C7 C5 120.7(6) 3_565 . ?
C6 C7 H7 119.6 3_565 . ?
C5 C7 H7 119.6 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C35 C40 117.6(9) . . ?
C36 C35 P1 118.4(8) . . ?
C40 C35 P1 123.8(7) . . ?
C52 C47 C48 119.1(8) . . ?
C52 C47 P1 121.7(7) . . ?
C48 C47 P1 119.1(6) . . ?
C42 C41 C46 117.8(8) . . ?
C42 C41 P1 122.3(7) . . ?
C46 C41 P1 119.6(6) . . ?
C49 C48 C47 119.2(10) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C47 C52 C51 119.7(10) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C45 C46 C41 121.1(9) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C50 C51 C52 120.1(11) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C39 C40 C35 122.3(11) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
C41 C42 C43 120.5(9) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.7(9) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.0(9) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C16 C15 C14 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C46 C45 C44 120.9(9) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C38 C39 C40 119.4(12) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C38 C37 122.0(12) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C35 C36 C37 122.9(12) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C50 C49 C48 120.8(11) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 121.1(11) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C37 C38 115.1(13) . . ?
C36 C37 H37 122.5 . . ?
C38 C37 H37 122.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl18 C100 Cl19 110.0(5) . . ?
Cl18 C100 Cl17 111.2(5) . . ?
Cl19 C100 Cl17 110.7(5) . . ?
Cl18 C100 H100 108.3 . . ?
Cl19 C100 H100 108.3 . . ?
Cl17 C100 H100 108.3 . . ?
Cl39 Cl9 C103 72.5(5) . . ?
Cl8 C103 Cl10 107.4(9) . . ?
Cl8 C103 Cl9 118.1(8) . . ?
Cl10 C103 Cl9 101.2(8) . . ?
Cl8 C103 H103 109.9 . . ?
Cl10 C103 H103 109.9 . . ?
Cl9 C103 H103 109.9 . . ?
C101 Cl22 C102 120.0(5) . 3_666 ?
Cl25 C102 Cl24 101.5(5) . . ?
Cl25 C102 H10A 111.5 . . ?
Cl24 C102 H10A 111.5 . . ?
Cl25 C102 H10B 111.5 . . ?
Cl24 C102 H10B 111.5 . . ?
H10A C102 H10B 109.3 . . ?
Cl21 C101 Cl23 106.9(7) . . ?
Cl21 C101 Cl22 112.7(5) . . ?
Cl23 C101 Cl22 106.3(8) . . ?
Cl21 C101 H101 110.2 . . ?
Cl23 C101 H101 110.2 . . ?
Cl22 C101 H101 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ag1 P1 C41 9(2) . . . . ?
C1 Ag1 P1 C47 128(2) . . . . ?
C1 Ag1 P1 C35 -109(2) . . . . ?
C2 N2 C1 N1 1.5(9) . . . . ?
C17 N2 C1 N1 179.1(6) . . . . ?
C2 N2 C1 Ag1 -179.7(5) . . . . ?
C17 N2 C1 Ag1 -2.0(8) . . . . ?
C4 N1 C1 N2 -2.3(9) . . . . ?
C11 N1 C1 N2 178.3(6) . . . . ?
C4 N1 C1 Ag1 178.8(5) . . . . ?
C11 N1 C1 Ag1 -0.6(8) . . . . ?
P1 Ag1 C1 N2 -115(2) . . . . ?
P1 Ag1 C1 N1 64(3) . . . . ?
C27 C26 C18 C19 70.1(11) . . . . ?
C28 C26 C18 C19 -53.7(12) . . . . ?
C27 C26 C18 C17 -110.0(10) . . . . ?
C28 C26 C18 C17 126.1(9) . . . . ?
C19 C18 C17 C22 3.4(12) . . . . ?
C26 C18 C17 C22 -176.5(8) . . . . ?
C19 C18 C17 N2 -175.9(7) . . . . ?
C26 C18 C17 N2 4.2(11) . . . . ?
C1 N2 C17 C22 -88.1(8) . . . . ?
C2 N2 C17 C22 89.7(8) . . . . ?
C1 N2 C17 C18 91.2(8) . . . . ?
C2 N2 C17 C18 -91.0(8) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C26 C18 C19 C20 180.0(9) . . . . ?
C18 C17 C22 C21 -3.8(12) . . . . ?
N2 C17 C22 C21 175.4(7) . . . . ?
C18 C17 C22 C23 176.2(8) . . . . ?
N2 C17 C22 C23 -4.6(12) . . . . ?
C4 C3 C2 O1 178.9(7) . . . . ?
C5 C3 C2 O1 -1.5(11) . . . . ?
C4 C3 C2 N2 -2.9(9) . . . . ?
C5 C3 C2 N2 176.7(6) . . . . ?
C1 N2 C2 O1 179.4(6) . . . . ?
C17 N2 C2 O1 1.9(9) . . . . ?
C1 N2 C2 C3 1.0(10) . . . . ?
C17 N2 C2 C3 -176.5(6) . . . . ?
C17 C22 C21 C20 0.8(13) . . . . ?
C23 C22 C21 C20 -179.2(9) . . . . ?
C17 C22 C23 C24 117.3(10) . . . . ?
C21 C22 C23 C24 -62.7(12) . . . . ?
C17 C22 C23 C25 -117.7(10) . . . . ?
C21 C22 C23 C25 62.2(11) . . . . ?
C22 C21 C20 C19 2.4(15) . . . . ?
C18 C19 C20 C21 -2.9(15) . . . . ?
C2 C3 C4 O2 -179.3(7) . . . . ?
C5 C3 C4 O2 1.0(11) . . . . ?
C2 C3 C4 N1 2.2(10) . . . . ?
C5 C3 C4 N1 -177.4(6) . . . . ?
C1 N1 C4 O2 -178.1(7) . . . . ?
C11 N1 C4 O2 1.3(9) . . . . ?
C1 N1 C4 C3 0.5(10) . . . . ?
C11 N1 C4 C3 179.9(6) . . . . ?
C1 N1 C11 C12 97.9(8) . . . . ?
C4 N1 C11 C12 -81.6(8) . . . . ?
C1 N1 C11 C16 -81.7(9) . . . . ?
C4 N1 C11 C16 98.9(8) . . . . ?
C12 C11 C16 C15 -0.2(14) . . . . ?
N1 C11 C16 C15 179.3(9) . . . . ?
C12 C11 C16 C29 176.3(8) . . . . ?
N1 C11 C16 C29 -4.3(12) . . . . ?
C16 C11 C12 C13 2.0(13) . . . . ?
N1 C11 C12 C13 -177.5(8) . . . . ?
C16 C11 C12 C32 178.9(8) . . . . ?
N1 C11 C12 C32 -0.6(12) . . . . ?
C15 C16 C29 C31 80.4(15) . . . . ?
C11 C16 C29 C31 -95.9(13) . . . . ?
C15 C16 C29 C30 -43.8(14) . . . . ?
C11 C16 C29 C30 139.9(10) . . . . ?
C11 C12 C32 C34 -115.5(10) . . . . ?
C13 C12 C32 C34 61.4(13) . . . . ?
C11 C12 C32 C33 118.4(10) . . . . ?
C13 C12 C32 C33 -64.7(13) . . . . ?
C11 C12 C13 C14 -2.4(16) . . . . ?
C32 C12 C13 C14 -179.4(11) . . . . ?
C4 C3 C5 C6 139.4(7) . . . . ?
C2 C3 C5 C6 -40.3(9) . . . . ?
C4 C3 C5 C7 -39.8(9) . . . . ?
C2 C3 C5 C7 140.6(7) . . . . ?
C7 C5 C6 C7 0.8(11) . . . 3_565 ?
C3 C5 C6 C7 -178.4(6) . . . 3_565 ?
C6 C5 C7 C6 -0.8(11) . . . 3_565 ?
C3 C5 C7 C6 178.4(6) . . . 3_565 ?
C41 P1 C35 C36 -96.5(10) . . . . ?
C47 P1 C35 C36 151.0(10) . . . . ?
Ag1 P1 C35 C36 22.9(10) . . . . ?
C41 P1 C35 C40 78.9(9) . . . . ?
C47 P1 C35 C40 -33.6(9) . . . . ?
Ag1 P1 C35 C40 -161.7(7) . . . . ?
C41 P1 C47 C52 -38.1(9) . . . . ?
C35 P1 C47 C52 74.5(9) . . . . ?
Ag1 P1 C47 C52 -158.7(7) . . . . ?
C41 P1 C47 C48 139.6(7) . . . . ?
C35 P1 C47 C48 -107.8(8) . . . . ?
Ag1 P1 C47 C48 19.1(8) . . . . ?
C47 P1 C41 C42 132.4(8) . . . . ?
C35 P1 C41 C42 19.2(8) . . . . ?
Ag1 P1 C41 C42 -102.9(7) . . . . ?
C47 P1 C41 C46 -54.2(8) . . . . ?
C35 P1 C41 C46 -167.4(7) . . . . ?
Ag1 P1 C41 C46 70.5(7) . . . . ?
C52 C47 C48 C49 -3.1(15) . . . . ?
P1 C47 C48 C49 179.1(9) . . . . ?
C48 C47 C52 C51 3.4(16) . . . . ?
P1 C47 C52 C51 -178.9(9) . . . . ?
C42 C41 C46 C45 0.2(14) . . . . ?
P1 C41 C46 C45 -173.5(8) . . . . ?
C47 C52 C51 C50 -3(2) . . . . ?
C36 C35 C40 C39 -4.3(16) . . . . ?
P1 C35 C40 C39 -179.8(8) . . . . ?
C46 C41 C42 C43 0.7(15) . . . . ?
P1 C41 C42 C43 174.2(8) . . . . ?
C41 C42 C43 C44 -0.9(18) . . . . ?
C42 C43 C44 C45 0.1(17) . . . . ?
C11 C16 C15 C14 -1.3(17) . . . . ?
C29 C16 C15 C14 -177.8(11) . . . . ?
C41 C46 C45 C44 -1.0(16) . . . . ?
C43 C44 C45 C46 0.9(16) . . . . ?
C35 C40 C39 C38 0.6(18) . . . . ?
C40 C39 C38 C37 7(2) . . . . ?
C40 C35 C36 C37 0(2) . . . . ?
P1 C35 C36 C37 176.1(12) . . . . ?
C47 C48 C49 C50 2.2(19) . . . . ?
C52 C51 C50 C49 2(2) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C16 C15 C14 C13 1(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C35 C36 C37 C38 7(2) . . . . ?
C39 C38 C37 C36 -10(2) . . . . ?
Cl39 Cl9 C103 Cl8 51.4(8) . . . . ?
Cl39 Cl9 C103 Cl10 168.2(7) . . . . ?
C102 Cl22 C101 Cl21 145.5(6) 3_666 . . . ?
C102 Cl22 C101 Cl23 28.6(7) 3_666 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.086
_refine_diff_density_min         -0.061
_refine_diff_density_rms         0.006
_database_code_depnum_ccdc_archive 'CCDC 985395'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zwitt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H78 Cl4 N4 O4'
_chemical_formula_weight         1109.10

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.968(3)
_cell_length_b                   9.4610(19)
_cell_length_c                   21.052(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.31(3)
_cell_angle_gamma                90.00
_cell_volume                     3154.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    6156
_cell_measurement_theta_min      2.3634
_cell_measurement_theta_max      26.6569

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_process_details   'REQAB, CrystalClear'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(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  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23716
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.15
_reflns_number_total             5647
_reflns_number_gt                2812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0100P)²+12.5500P] 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         5647
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.1226
_refine_ls_wR_factor_ref         0.2829
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4476(3) 0.2239(6) 0.14825(19) 0.0502(12) Uani 1 1 d . . .
N1 N 0.3309(3) 0.3598(6) 0.1193(2) 0.0385(12) Uani 1 1 d . . .
N2 N 0.2695(3) 0.3813(6) 0.0149(2) 0.0398(12) Uani 1 1 d . . .
O1 O 0.3155(3) 0.2576(6) -0.0670(2) 0.0612(15) Uani 1 1 d . . .
C2 C 0.3276(4) 0.2803(8) -0.0088(3) 0.0441(16) Uani 1 1 d . . .
C11 C 0.3297(4) 0.3923(7) 0.1872(3) 0.0388(15) Uani 1 1 d . . .
C3 C 0.3886(4) 0.2219(7) 0.0377(3) 0.0384(14) Uani 1 1 d . . .
C5 C 0.4476(4) 0.1091(7) 0.0183(3) 0.0394(14) Uani 1 1 d . . .
C1 C 0.2728(4) 0.4122(7) 0.0769(3) 0.0375(14) Uani 1 1 d . . .
H1 H 0.2322 0.4735 0.0903 0.045 Uiso 1 1 calc R . .
C4 C 0.3959(4) 0.2589(7) 0.1036(3) 0.0421(15) Uani 1 1 d . . .
C16 C 0.2791(4) 0.3068(7) 0.2219(3) 0.0424(15) Uani 1 1 d . . .
C15 C 0.2838(4) 0.3378(8) 0.2882(3) 0.0467(16) Uani 1 1 d . . .
H15 H 0.2517 0.2842 0.3140 0.056 Uiso 1 1 calc R . .
C14 C 0.3343(4) 0.4442(8) 0.3152(3) 0.0461(16) Uani 1 1 d . . .
H14 H 0.3358 0.4621 0.3593 0.055 Uiso 1 1 calc R . .
C17 C 0.2049(4) 0.4444(8) -0.0311(3) 0.0443(16) Uani 1 1 d . . .
C7 C 0.4745(4) -0.0004(8) 0.0601(3) 0.0456(16) Uani 1 1 d . . .
H7 H 0.4577 -0.0020 0.1013 0.055 Uiso 1 1 calc R . .
C12 C 0.3826(4) 0.5004(7) 0.2140(3) 0.0417(15) Uani 1 1 d . . .
C22 C 0.2178(4) 0.5816(8) -0.0535(3) 0.0474(17) Uani 1 1 d . . .
C6 C 0.4735(4) 0.1085(8) -0.0415(3) 0.0456(16) Uani 1 1 d . . .
H6 H 0.4562 0.1817 -0.0704 0.055 Uiso 1 1 calc R . .
C13 C 0.3823(4) 0.5249(8) 0.2805(3) 0.0492(17) Uani 1 1 d . . .
H13 H 0.4157 0.5978 0.3007 0.059 Uiso 1 1 calc R . .
C18 C 0.1336(4) 0.3665(8) -0.0526(3) 0.0497(17) Uani 1 1 d . . .
C21 C 0.1556(5) 0.6400(10) -0.0982(4) 0.062(2) Uani 1 1 d . . .
H21 H 0.1619 0.7325 -0.1133 0.075 Uiso 1 1 calc R . .
C29 C 0.2224(5) 0.1891(8) 0.1912(3) 0.0541(18) Uani 1 1 d . . .
H29 H 0.2282 0.1867 0.1450 0.065 Uiso 1 1 calc R . .
C20 C 0.0849(5) 0.5625(10) -0.1203(4) 0.066(2) Uani 1 1 d . . .
H20 H 0.0435 0.6025 -0.1507 0.079 Uiso 1 1 calc R . .
C19 C 0.0740(5) 0.4286(11) -0.0987(4) 0.066(2) Uani 1 1 d . . .
H19 H 0.0257 0.3772 -0.1152 0.079 Uiso 1 1 calc R . .
C26 C 0.1183(5) 0.2190(10) -0.0286(4) 0.066(2) Uani 1 1 d . . .
H26 H 0.1697 0.1895 -0.0003 0.079 Uiso 1 1 calc R . .
C23 C 0.2994(5) 0.6663(9) -0.0314(4) 0.059(2) Uani 1 1 d . . .
H23 H 0.3300 0.6186 0.0065 0.071 Uiso 1 1 calc R . .
C31 C 0.1330(6) 0.2078(15) 0.1975(6) 0.120(5) Uani 1 1 d . . .
H31A H 0.1018 0.1245 0.1813 0.180 Uiso 1 1 calc R . .
H31B H 0.1115 0.2899 0.1731 0.180 Uiso 1 1 calc R . .
H31C H 0.1263 0.2214 0.2422 0.180 Uiso 1 1 calc R . .
C90 C 0.1704(5) 0.6646(11) 0.2293(4) 0.073(3) Uani 1 1 d . . .
H90A H 0.2113 0.5874 0.2374 0.088 Uiso 1 1 calc R . .
H90B H 0.1945 0.7485 0.2519 0.088 Uiso 1 1 calc R . .
C28 C 0.1020(7) 0.1096(12) -0.0826(5) 0.093(3) Uani 1 1 d . . .
H28A H 0.0471 0.1266 -0.1068 0.140 Uiso 1 1 calc R . .
H28B H 0.1034 0.0153 -0.0644 0.140 Uiso 1 1 calc R . .
H28C H 0.1453 0.1177 -0.1109 0.140 Uiso 1 1 calc R . .
C25 C 0.3563(8) 0.669(2) -0.0839(7) 0.152(7) Uani 1 1 d . . .
H25A H 0.3278 0.7183 -0.1210 0.227 Uiso 1 1 calc R . .
H25B H 0.3692 0.5735 -0.0956 0.227 Uiso 1 1 calc R . .
H25C H 0.4082 0.7186 -0.0686 0.227 Uiso 1 1 calc R . .
C24 C 0.2798(7) 0.8164(12) -0.0129(7) 0.111(4) Uani 1 1 d . . .
H24A H 0.3319 0.8698 -0.0048 0.166 Uiso 1 1 calc R . .
H24B H 0.2520 0.8151 0.0254 0.166 Uiso 1 1 calc R . .
H24C H 0.2430 0.8603 -0.0476 0.166 Uiso 1 1 calc R . .
C27 C 0.0434(7) 0.2188(14) 0.0119(5) 0.103(4) Uani 1 1 d . . .
H27A H 0.0531 0.2899 0.0452 0.155 Uiso 1 1 calc R . .
H27B H 0.0390 0.1266 0.0313 0.155 Uiso 1 1 calc R . .
H27C H -0.0086 0.2399 -0.0155 0.155 Uiso 1 1 calc R . .
Cl1 Cl 0.15426(15) 0.7000(3) 0.14660(12) 0.0811(7) Uani 1 1 d . . .
Cl2 Cl 0.07813(18) 0.6184(4) 0.25957(13) 0.1055(10) Uani 1 1 d . . .
C32 C 0.4365(4) 0.5913(8) 0.1755(3) 0.0486(16) Uani 1 1 d . . .
H32 H 0.4238 0.5651 0.1297 0.058 Uiso 1 1 calc R . .
C34 C 0.4151(7) 0.7465(9) 0.1826(5) 0.087(3) Uani 1 1 d . . .
H34A H 0.3554 0.7611 0.1689 0.130 Uiso 1 1 calc R . .
H34B H 0.4479 0.8032 0.1564 0.130 Uiso 1 1 calc R . .
H34C H 0.4283 0.7743 0.2271 0.130 Uiso 1 1 calc R . .
C33 C 0.5292(5) 0.5677(10) 0.1963(4) 0.067(2) Uani 1 1 d . . .
H33A H 0.5418 0.5861 0.2418 0.100 Uiso 1 1 calc R . .
H33B H 0.5619 0.6312 0.1728 0.100 Uiso 1 1 calc R . .
H33C H 0.5436 0.4707 0.1875 0.100 Uiso 1 1 calc R . .
C30 C 0.2503(11) 0.0486(12) 0.2193(10) 0.199(11) Uani 1 1 d . . .
H30A H 0.2503 0.0514 0.2654 0.299 Uiso 1 1 calc R . .
H30B H 0.3068 0.0279 0.2096 0.299 Uiso 1 1 calc R . .
H30C H 0.2118 -0.0243 0.2012 0.299 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
O2 C4 1.216(7) . ?
N1 C1 1.301(8) . ?
N1 C11 1.465(7) . ?
N1 C4 1.478(8) . ?
N2 C1 1.330(7) . ?
N2 C17 1.450(8) . ?
N2 C2 1.464(8) . ?
O1 C2 1.235(7) . ?
C2 C3 1.403(9) . ?
C11 C12 1.398(9) . ?
C11 C16 1.410(9) . ?
C3 C4 1.421(8) . ?
C3 C5 1.514(9) . ?
C5 C6 1.373(8) . ?
C5 C7 1.391(9) . ?
C16 C15 1.420(9) . ?
C16 C29 1.526(10) . ?
C15 C14 1.367(10) . ?
C14 C13 1.360(10) . ?
C17 C18 1.385(10) . ?
C17 C22 1.406(10) . ?
C7 C6 1.404(9) 3_655 ?
C12 C13 1.419(8) . ?
C12 C32 1.522(10) . ?
C22 C21 1.392(10) . ?
C22 C23 1.549(10) . ?
C6 C7 1.404(9) 3_655 ?
C18 C19 1.399(10) . ?
C18 C26 1.515(11) . ?
C21 C20 1.377(11) . ?
C29 C31 1.461(12) . ?
C29 C30 1.500(14) . ?
C20 C19 1.364(13) . ?
C26 C28 1.536(13) . ?
C26 C27 1.555(12) . ?
C23 C24 1.515(14) . ?
C23 C25 1.517(13) . ?
C90 Cl2 1.734(9) . ?
C90 Cl1 1.759(9) . ?
C32 C33 1.506(10) . ?
C32 C34 1.519(11) . ?

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
C1 N1 C11 119.6(5) . . ?
C1 N1 C4 123.5(5) . . ?
C11 N1 C4 116.8(5) . . ?
C1 N2 C17 120.0(5) . . ?
C1 N2 C2 122.0(5) . . ?
C17 N2 C2 118.0(5) . . ?
O1 C2 C3 129.1(6) . . ?
O1 C2 N2 115.2(6) . . ?
C3 C2 N2 115.7(5) . . ?
C12 C11 C16 124.5(5) . . ?
C12 C11 N1 117.7(6) . . ?
C16 C11 N1 117.6(6) . . ?
C2 C3 C4 123.2(6) . . ?
C2 C3 C5 119.3(5) . . ?
C4 C3 C5 117.4(5) . . ?
C6 C5 C7 118.1(6) . . ?
C6 C5 C3 121.4(6) . . ?
C7 C5 C3 120.4(5) . . ?
N1 C1 N2 121.7(6) . . ?
O2 C4 C3 130.7(6) . . ?
O2 C4 N1 115.4(5) . . ?
C3 C4 N1 113.9(5) . . ?
C11 C16 C15 115.4(6) . . ?
C11 C16 C29 123.2(6) . . ?
C15 C16 C29 121.4(6) . . ?
C14 C15 C16 121.0(6) . . ?
C13 C14 C15 122.2(6) . . ?
C18 C17 C22 122.1(6) . . ?
C18 C17 N2 119.0(7) . . ?
C22 C17 N2 118.9(6) . . ?
C5 C7 C6 120.8(6) . 3_655 ?
C11 C12 C13 116.1(6) . . ?
C11 C12 C32 123.5(5) . . ?
C13 C12 C32 120.4(6) . . ?
C21 C22 C17 118.1(7) . . ?
C21 C22 C23 119.9(7) . . ?
C17 C22 C23 122.0(6) . . ?
C5 C6 C7 121.1(6) . 3_655 ?
C14 C13 C12 120.7(7) . . ?
C17 C18 C19 117.5(7) . . ?
C17 C18 C26 122.8(7) . . ?
C19 C18 C26 119.7(7) . . ?
C20 C21 C22 120.0(8) . . ?
C31 C29 C30 108.4(11) . . ?
C31 C29 C16 114.1(7) . . ?
C30 C29 C16 110.4(7) . . ?
C19 C20 C21 121.1(7) . . ?
C20 C19 C18 121.1(8) . . ?
C18 C26 C28 113.1(8) . . ?
C18 C26 C27 110.6(8) . . ?
C28 C26 C27 109.6(8) . . ?
C24 C23 C25 109.3(10) . . ?
C24 C23 C22 111.6(7) . . ?
C25 C23 C22 110.5(8) . . ?
Cl2 C90 Cl1 112.8(5) . . ?
C33 C32 C34 109.8(7) . . ?
C33 C32 C12 111.3(6) . . ?
C34 C32 C12 110.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.106

# start Validation Reply Form
_vrf_PLAT220_zwitt               
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.3 Ratio
RESPONSE: This methyl group is likely disordered, though attempts
to split the position and refine the disorder did not appreciably
improve the statistics of the refinement.  Thus it was left as the
average structure with a bit larger ellipsoid.
;
_vrf_PLAT242_zwitt               
;
PROBLEM: Check Low       Ueq as Compared to Neighbors for        C29      
RESPONSE: The methyl groups attached to this atom are likely
disordered, causing their ellipsoids to be larger than C29 and C23.
Attempts to split their positions and refine the disorder did not
appreciably improve the statistics of the refinement, so the
structure was left in its average form, causing this alert.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 985396'
