# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1417472'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#This is Compound 3 
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C118 H64 N4 O24, 0.66(C H2 Cl2)'
_chemical_formula_sum            'C118.66 H65.32 Cl1.32 N4 O24'
_chemical_formula_weight         1977.78

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9602(5)
_cell_length_b                   15.7483(5)
_cell_length_c                   20.3226(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.750(2)
_cell_angle_gamma                90
_cell_volume                     4650.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.4355
_cell_measurement_theta_max      29.6445

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2039
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.136
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58983
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         29.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13168
_reflns_number_gt                9605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker)'
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+2.1106P] 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         13168
_refine_ls_number_parameters     742
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6028(3) 1.1192(2) 0.1898(2) 0.1072(13) Uani 1 1 d . . . . .
N2 N 0.9468(2) 0.9940(2) 0.40219(16) 0.0852(10) Uani 1 1 d . . . . .
O1 O 0.61502(13) 0.69785(12) 0.26527(9) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.68140(9) 0.78925(10) 0.34675(7) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.40280(13) 0.82470(12) 0.35005(11) 0.0610(6) Uani 1 1 d . . . . .
O4 O 0.49437(11) 0.85692(12) 0.28142(10) 0.0533(5) Uani 1 1 d . . . . .
O5 O 0.33095(17) 0.18908(14) 0.31593(17) 0.0886(8) Uani 1 1 d . . . . .
O6 O 0.19711(13) 0.25174(12) 0.31016(12) 0.0598(5) Uani 1 1 d . . . . .
O7 O 0.27542(14) 0.44269(12) 0.21382(9) 0.0536(4) Uani 1 1 d . . . . .
O8 O 0.32547(16) 0.31400(15) 0.19201(9) 0.0654(6) Uani 1 1 d . . . . .
O9 O 0.76982(16) 0.33394(14) 0.34552(9) 0.0650(6) Uani 1 1 d . . . . .
O10 O 0.7920(2) 0.23463(12) 0.42529(12) 0.0794(8) Uani 1 1 d D . . . .
O11 O 0.90218(11) 0.42373(17) 0.55479(11) 0.0684(6) Uani 1 1 d . . . . .
O12 O 0.94006(12) 0.36988(18) 0.46523(12) 0.0774(7) Uani 1 1 d . . . . .
C60 C 0.1098(14) 0.5313(13) 0.0607(12) 0.150(8) Uani 0.33 1 d D . P A -1
H60A H 0.1010 0.4701 0.0500 0.180 Uiso 0.33 1 calc R U P A -1
H60B H 0.1577 0.5359 0.1036 0.180 Uiso 0.33 1 calc R U P A -1
Cl1 Cl 0.0141(5) 0.5681(4) 0.0744(3) 0.1557(19) Uani 0.33 1 d D . P A -1
Cl2 Cl 0.1507(6) 0.5763(4) 0.0001(5) 0.204(4) Uani 0.33 1 d D . P A -1
C1 C 0.49382(12) 0.65141(11) 0.35750(9) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.39718(11) 0.63011(12) 0.35897(9) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.37716(11) 0.54658(12) 0.33311(9) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.46250(11) 0.50887(12) 0.32204(8) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.53421(11) 0.56986(12) 0.34183(9) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.62184(11) 0.54380(11) 0.37537(9) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.64152(11) 0.45576(11) 0.38659(9) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.57152(11) 0.39654(11) 0.36730(9) 0.0248(3) Uani 1 1 d . . . . .
C9 C 0.48138(11) 0.42288(12) 0.33264(9) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.41359(12) 0.36168(12) 0.34846(9) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.31998(11) 0.40250(12) 0.35951(9) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.31259(11) 0.49673(12) 0.35419(9) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.35623(11) 0.65994(11) 0.40932(9) 0.0251(3) Uani 1 1 d . . . . .
C14 C 0.28991(11) 0.60900(12) 0.43128(9) 0.0252(3) Uani 1 1 d . . . . .
C15 C 0.27088(11) 0.52758(12) 0.40568(9) 0.0250(3) Uani 1 1 d . . . . .
C16 C 0.26198(11) 0.45622(12) 0.45036(9) 0.0243(3) Uani 1 1 d . . . . .
C17 C 0.29810(11) 0.38189(12) 0.42573(9) 0.0255(3) Uani 1 1 d . . . . .
C18 C 0.34930(11) 0.32425(11) 0.47165(9) 0.0254(3) Uani 1 1 d . . . . .
C19 C 0.43469(12) 0.28674(11) 0.46081(9) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.46721(12) 0.30824(11) 0.40447(9) 0.0255(3) Uani 1 1 d . . . . .
C21 C 0.56280(12) 0.32488(11) 0.41200(9) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.71702(11) 0.44608(12) 0.44864(9) 0.0248(3) Uani 1 1 d . . . . .
C23 C 0.70742(11) 0.36890(12) 0.49716(9) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.62377(12) 0.31508(11) 0.47454(9) 0.0250(3) Uani 1 1 d . . . . .
C25 C 0.59016(12) 0.29289(11) 0.53233(9) 0.0253(3) Uani 1 1 d . . . . .
C26 C 0.49712(12) 0.27587(11) 0.52537(9) 0.0253(3) Uani 1 1 d . . . . .
C27 C 0.44824(12) 0.29692(11) 0.57928(9) 0.0253(3) Uani 1 1 d . . . . .
C28 C 0.35982(11) 0.33632(11) 0.54256(9) 0.0247(3) Uani 1 1 d . . . . .
C29 C 0.32440(11) 0.40878(11) 0.56613(9) 0.0243(3) Uani 1 1 d . . . . .
C30 C 0.27171(11) 0.46818(12) 0.51955(9) 0.0246(3) Uani 1 1 d . . . . .
C31 C 0.53414(12) 0.73794(12) 0.34910(10) 0.0276(4) Uani 1 1 d . . . . .
C32 C 0.61446(13) 0.73806(12) 0.31495(10) 0.0297(4) Uani 1 1 d . . . . .
C33 C 0.75773(15) 0.79643(17) 0.31389(12) 0.0426(5) Uani 1 1 d . . . . .
H33A H 0.7338 0.8081 0.2650 0.051 Uiso 1 1 calc R U . . .
H33B H 0.7925 0.7424 0.3187 0.051 Uiso 1 1 calc R U . . .
C34 C 0.81974(15) 0.86698(16) 0.34597(12) 0.0412(5) Uani 1 1 d . . . . .
C35 C 0.8614(2) 0.9177(2) 0.30617(15) 0.0713(10) Uani 1 1 d . . . . .
H35 H 0.8475 0.9100 0.2584 0.086 Uiso 1 1 calc R U . . .
C36 C 0.9228(3) 0.9790(3) 0.3362(2) 0.0961(15) Uani 1 1 d . . . . .
H36 H 0.9500 1.0131 0.3076 0.115 Uiso 1 1 calc R U . . .
C37 C 0.9059(2) 0.9465(2) 0.43990(16) 0.0685(9) Uani 1 1 d . . . . .
H37 H 0.9212 0.9559 0.4874 0.082 Uiso 1 1 calc R U . . .
C38 C 0.84200(19) 0.88373(19) 0.41453(13) 0.0539(6) Uani 1 1 d . . . . .
H38 H 0.8138 0.8525 0.4441 0.065 Uiso 1 1 calc R U . . .
C39 C 0.46881(14) 0.81131(13) 0.32860(11) 0.0342(4) Uani 1 1 d . . . . .
C40 C 0.43732(19) 0.92901(19) 0.25355(19) 0.0664(9) Uani 1 1 d . . . . .
H40A H 0.4076 0.9528 0.2881 0.080 Uiso 1 1 calc R U . . .
H40B H 0.3885 0.9108 0.2141 0.080 Uiso 1 1 calc R U . . .
C41 C 0.49648(17) 0.99462(16) 0.23231(13) 0.0469(6) Uani 1 1 d . . . . .
C42 C 0.5700(2) 0.9745(2) 0.20550(17) 0.0611(7) Uani 1 1 d . . . . .
H42 H 0.5863 0.9169 0.2008 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6195(3) 1.0388(3) 0.1857(2) 0.0891(12) Uani 1 1 d . . . . .
H43 H 0.6701 1.0233 0.1674 0.107 Uiso 1 1 calc R U . . .
C44 C 0.5316(4) 1.1386(2) 0.2152(3) 0.0980(14) Uani 1 1 d . . . . .
H44 H 0.5173 1.1970 0.2187 0.118 Uiso 1 1 calc R U . . .
C45 C 0.4768(3) 1.0795(2) 0.23704(18) 0.0707(9) Uani 1 1 d . . . . .
H45 H 0.4266 1.0971 0.2549 0.085 Uiso 1 1 calc R U . . .
C46 C 0.32021(12) 0.34001(13) 0.30344(9) 0.0293(4) Uani 1 1 d . . . . .
C47 C 0.28408(16) 0.25104(15) 0.30958(11) 0.0391(5) Uani 1 1 d . . . . .
C48 C 0.1532(3) 0.1709(2) 0.3192(2) 0.0825(11) Uani 1 1 d D . . . .
H48A H 0.0856 0.1784 0.3055 0.099 Uiso 0.533(16) 1 calc R U P B 1
H48B H 0.1702 0.1283 0.2884 0.099 Uiso 0.533(16) 1 calc R U P B 1
H48C H 0.1097 0.1539 0.2764 0.099 Uiso 0.467(16) 1 calc R U P B 2
H48D H 0.2001 0.1258 0.3322 0.099 Uiso 0.467(16) 1 calc R U P B 2
C49 C 0.1775(13) 0.1378(8) 0.3878(4) 0.125(6) Uani 0.533(16) 1 d D U P B 1
H49A H 0.2414 0.1180 0.3983 0.188 Uiso 0.533(16) 1 calc R U P B 1
H49B H 0.1367 0.0903 0.3917 0.188 Uiso 0.533(16) 1 calc R U P B 1
H49C H 0.1707 0.1827 0.4196 0.188 Uiso 0.533(16) 1 calc R U P B 1
C52 C 0.3912(7) 0.3638(10) 0.1065(5) 0.078(4) Uani 0.366(13) 1 d D U P C 1
H52A H 0.4099 0.4171 0.1307 0.117 Uiso 0.366(13) 1 calc R U P C 1
H52B H 0.3802 0.3737 0.0576 0.117 Uiso 0.366(13) 1 calc R U P C 1
H52C H 0.4401 0.3215 0.1203 0.117 Uiso 0.366(13) 1 calc R U P C 1
C55 C 0.8177(14) 0.1669(8) 0.3839(8) 0.082(4) Uani 0.48(3) 1 d D U P D 1
H55A H 0.8384 0.1893 0.3445 0.099 Uiso 0.48(3) 1 calc R U P D 1
H55B H 0.8652 0.1286 0.4107 0.099 Uiso 0.48(3) 1 calc R U P D 1
C56 C 0.7271(16) 0.1263(18) 0.3642(17) 0.180(11) Uani 0.48(3) 1 d D U P D 1
H56A H 0.7152 0.0949 0.4028 0.269 Uiso 0.48(3) 1 calc R U P D 1
H56B H 0.7258 0.0871 0.3265 0.269 Uiso 0.48(3) 1 calc R U P D 1
H56C H 0.6797 0.1699 0.3500 0.269 Uiso 0.48(3) 1 calc R U P D 1
C59 C 1.0770(4) 0.3067(4) 0.5258(4) 0.074(2) Uani 0.598(11) 1 d D U P E 1
H59A H 1.0577 0.2973 0.5680 0.110 Uiso 0.598(11) 1 calc R U P E 1
H59B H 1.1442 0.3116 0.5356 0.110 Uiso 0.598(11) 1 calc R U P E 1
H59C H 1.0570 0.2588 0.4950 0.110 Uiso 0.598(11) 1 calc R U P E 1
C69 C 0.1047(13) 0.1829(10) 0.3718(8) 0.128(6) Uani 0.467(16) 1 d D U P B 2
H69A H 0.1488 0.1824 0.4161 0.192 Uiso 0.467(16) 1 calc R U P B 2
H69B H 0.0601 0.1369 0.3700 0.192 Uiso 0.467(16) 1 calc R U P B 2
H69C H 0.0724 0.2375 0.3653 0.192 Uiso 0.467(16) 1 calc R U P B 2
C72 C 0.3836(5) 0.2950(6) 0.0946(3) 0.083(3) Uani 0.634(13) 1 d D U P C 2
H72A H 0.4443 0.3160 0.1185 0.124 Uiso 0.634(13) 1 calc R U P C 2
H72B H 0.3734 0.3077 0.0462 0.124 Uiso 0.634(13) 1 calc R U P C 2
H72C H 0.3807 0.2335 0.1010 0.124 Uiso 0.634(13) 1 calc R U P C 2
C75 C 0.7681(18) 0.1699(7) 0.3683(8) 0.088(5) Uani 0.52(3) 1 d D U P D 2
H75A H 0.7327 0.1986 0.3269 0.105 Uiso 0.52(3) 1 calc R U P D 2
H75B H 0.8258 0.1482 0.3586 0.105 Uiso 0.52(3) 1 calc R U P D 2
C76 C 0.7143(11) 0.0982(8) 0.3837(9) 0.097(4) Uani 0.52(3) 1 d D U P D 2
H76A H 0.7479 0.0705 0.4255 0.146 Uiso 0.52(3) 1 calc R U P D 2
H76B H 0.7041 0.0573 0.3463 0.146 Uiso 0.52(3) 1 calc R U P D 2
H76C H 0.6549 0.1186 0.3896 0.146 Uiso 0.52(3) 1 calc R U P D 2
C79 C 1.0833(6) 0.3090(7) 0.4641(8) 0.097(5) Uani 0.402(11) 1 d D U P E 2
H79A H 1.0593 0.2539 0.4743 0.145 Uiso 0.402(11) 1 calc R U P E 2
H79B H 1.1501 0.3106 0.4825 0.145 Uiso 0.402(11) 1 calc R U P E 2
H79C H 1.0696 0.3171 0.4149 0.145 Uiso 0.402(11) 1 calc R U P E 2
C50 C 0.30320(13) 0.37350(15) 0.23133(10) 0.0355(4) Uani 1 1 d . . . . .
C51 C 0.3143(3) 0.3356(3) 0.12105(15) 0.0824(11) Uani 1 1 d D . . . .
H51A H 0.2929 0.2846 0.0932 0.099 Uiso 0.533(16) 1 calc R U P B 1
H51B H 0.2661 0.3797 0.1086 0.099 Uiso 0.533(16) 1 calc R U P B 1
H51C H 0.2528 0.3173 0.0950 0.099 Uiso 0.467(16) 1 calc R U P B 2
H51D H 0.3187 0.3979 0.1162 0.099 Uiso 0.467(16) 1 calc R U P B 2
C58 C 1.03828(18) 0.3795(3) 0.4961(2) 0.0900(13) Uani 1 1 d D . . . .
H58A H 1.0702 0.3969 0.4608 0.108 Uiso 0.533(16) 1 calc R U P B 1
H58B H 1.0469 0.4251 0.5305 0.108 Uiso 0.533(16) 1 calc R U P B 1
H58C H 1.0511 0.3725 0.5458 0.108 Uiso 0.467(16) 1 calc R U P B 2
H58D H 1.0606 0.4359 0.4856 0.108 Uiso 0.467(16) 1 calc R U P B 2
C53 C 0.78498(12) 0.37324(12) 0.46120(10) 0.0282(4) Uani 1 1 d . . . . .
C54 C 0.78096(14) 0.31224(14) 0.40287(11) 0.0353(4) Uani 1 1 d . . . . .
C57 C 0.88168(13) 0.39113(14) 0.50123(11) 0.0351(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C43 1.297(6) . ?
N1 C44 1.325(6) . ?
N2 C37 1.321(4) . ?
N2 C36 1.325(5) . ?
O1 C32 1.194(3) . ?
O2 C32 1.328(2) . ?
O2 C33 1.458(2) . ?
O3 C39 1.189(2) . ?
O4 C39 1.325(2) . ?
O4 C40 1.452(3) . ?
O5 C47 1.190(3) . ?
O6 C47 1.304(3) . ?
O6 C48 1.465(3) . ?
O7 C50 1.190(3) . ?
O8 C50 1.324(3) . ?
O8 C51 1.452(3) . ?
O9 C54 1.188(3) . ?
O10 C54 1.301(3) . ?
O10 C55 1.465(10) . ?
O10 C75 1.521(10) . ?
O11 C57 1.176(3) . ?
O12 C57 1.309(3) . ?
O12 C58 1.462(3) . ?
C60 Cl1 1.629(16) . ?
C60 Cl2 1.660(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C1 C5 1.486(3) . ?
C1 C2 1.491(2) . ?
C1 C31 1.516(2) . ?
C1 C27 1.592(3) 3_666 ?
C2 C13 1.393(2) . ?
C2 C3 1.422(3) . ?
C3 C12 1.389(2) . ?
C3 C4 1.473(2) . ?
C4 C9 1.390(3) . ?
C4 C5 1.425(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.424(3) . ?
C6 C29 1.471(3) 3_666 ?
C7 C8 1.387(2) . ?
C7 C22 1.487(2) . ?
C8 C9 1.427(2) . ?
C8 C21 1.474(2) . ?
C9 C10 1.489(2) . ?
C10 C20 1.488(3) . ?
C10 C46 1.516(2) . ?
C10 C11 1.605(2) . ?
C11 C12 1.490(3) . ?
C11 C17 1.494(2) . ?
C11 C46 1.506(3) . ?
C12 C15 1.425(2) . ?
C13 C14 1.427(2) . ?
C13 C25 1.466(3) 3_666 ?
C14 C15 1.388(3) . ?
C14 C23 1.487(3) 3_666 ?
C15 C16 1.471(2) . ?
C16 C30 1.392(2) . ?
C16 C17 1.429(2) . ?
C17 C18 1.393(3) . ?
C18 C28 1.425(3) . ?
C18 C19 1.471(2) . ?
C19 C20 1.388(2) . ?
C19 C26 1.428(3) . ?
C20 C21 1.426(2) . ?
C21 C24 1.386(3) . ?
C22 C30 1.489(3) 3_666 ?
C22 C53 1.514(2) . ?
C22 C23 1.593(2) . ?
C23 C14 1.487(3) 3_666 ?
C23 C24 1.491(2) . ?
C23 C53 1.513(2) . ?
C24 C25 1.427(2) . ?
C25 C26 1.391(2) . ?
C25 C13 1.466(3) 3_666 ?
C26 C27 1.492(2) . ?
C27 C28 1.491(2) . ?
C27 C31 1.519(2) 3_666 ?
C27 C1 1.592(3) 3_666 ?
C28 C29 1.390(3) . ?
C29 C30 1.428(2) . ?
C29 C6 1.471(3) 3_666 ?
C30 C22 1.489(3) 3_666 ?
C31 C39 1.507(3) . ?
C31 C27 1.519(2) 3_666 ?
C31 C32 1.524(2) . ?
C33 C34 1.494(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.379(4) . ?
C34 C35 1.385(3) . ?
C35 C36 1.372(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.490(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C45 1.377(4) . ?
C41 C42 1.376(4) . ?
C42 C43 1.371(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.381(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.518(3) . ?
C46 C50 1.521(3) . ?
C48 C69 1.440(10) . ?
C48 C49 1.451(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C52 C51 1.331(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 C56 1.466(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 C58 1.359(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C72 C51 1.426(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C75 C76 1.464(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C79 C58 1.521(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C53 C57 1.508(3) . ?
C53 C54 1.516(3) . ?

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
C43 N1 C44 115.8(3) . . ?
C37 N2 C36 115.8(3) . . ?
C32 O2 C33 113.98(16) . . ?
C39 O4 C40 117.53(18) . . ?
C47 O6 C48 118.2(3) . . ?
C50 O8 C51 116.6(2) . . ?
C54 O10 C55 120.8(6) . . ?
C54 O10 C75 112.0(7) . . ?
C57 O12 C58 118.0(2) . . ?
Cl1 C60 Cl2 117.9(15) . . ?
Cl1 C60 H60A 107.9 . . ?
Cl2 C60 H60A 107.9 . . ?
Cl1 C60 H60B 107.8 . . ?
Cl2 C60 H60B 107.8 . . ?
H60A C60 H60B 107.2 . . ?
C5 C1 C2 104.80(15) . . ?
C5 C1 C31 124.05(14) . . ?
C2 C1 C31 128.17(15) . . ?
C5 C1 C27 116.33(14) . 3_666 ?
C2 C1 C27 116.32(14) . 3_666 ?
C31 C1 C27 58.44(11) . 3_666 ?
C13 C2 C3 119.52(15) . . ?
C13 C2 C1 122.44(17) . . ?
C3 C2 C1 108.71(15) . . ?
C12 C3 C2 120.64(16) . . ?
C12 C3 C4 120.72(16) . . ?
C2 C3 C4 108.38(15) . . ?
C9 C4 C5 120.10(16) . . ?
C9 C4 C3 121.39(15) . . ?
C5 C4 C3 107.87(15) . . ?
C6 C5 C4 119.95(16) . . ?
C6 C5 C1 122.35(16) . . ?
C4 C5 C1 109.03(14) . . ?
C5 C6 C7 120.09(16) . . ?
C5 C6 C29 121.19(16) . 3_666 ?
C7 C6 C29 108.20(15) . 3_666 ?
C8 C7 C6 119.72(15) . . ?
C8 C7 C22 122.73(16) . . ?
C6 C7 C22 108.78(16) . . ?
C7 C8 C9 120.36(16) . . ?
C7 C8 C21 120.81(16) . . ?
C9 C8 C21 108.38(14) . . ?
C4 C9 C8 119.56(16) . . ?
C4 C9 C10 122.73(15) . . ?
C8 C9 C10 108.52(15) . . ?
C20 C10 C9 105.10(14) . . ?
C20 C10 C46 125.90(16) . . ?
C9 C10 C46 126.37(16) . . ?
C20 C10 C11 116.70(14) . . ?
C9 C10 C11 115.65(15) . . ?
C46 C10 C11 57.64(11) . . ?
C12 C11 C17 104.67(14) . . ?
C12 C11 C46 127.54(16) . . ?
C17 C11 C46 125.43(16) . . ?
C12 C11 C10 116.17(14) . . ?
C17 C11 C10 115.11(15) . . ?
C46 C11 C10 58.22(11) . . ?
C3 C12 C15 119.46(17) . . ?
C3 C12 C11 122.69(15) . . ?
C15 C12 C11 108.91(15) . . ?
C2 C13 C14 119.98(17) . . ?
C2 C13 C25 120.89(15) . 3_666 ?
C14 C13 C25 108.62(15) . 3_666 ?
C15 C14 C13 119.87(15) . . ?
C15 C14 C23 122.59(16) . 3_666 ?
C13 C14 C23 108.37(16) . 3_666 ?
C14 C15 C12 120.25(16) . . ?
C14 C15 C16 121.01(16) . . ?
C12 C15 C16 108.21(16) . . ?
C30 C16 C17 120.49(16) . . ?
C30 C16 C15 121.16(16) . . ?
C17 C16 C15 108.21(15) . . ?
C18 C17 C16 119.51(16) . . ?
C18 C17 C11 122.79(15) . . ?
C16 C17 C11 108.64(15) . . ?
C17 C18 C28 120.10(16) . . ?
C17 C18 C19 121.33(15) . . ?
C28 C18 C19 108.30(15) . . ?
C20 C19 C26 120.40(16) . . ?
C20 C19 C18 120.85(16) . . ?
C26 C19 C18 108.19(15) . . ?
C19 C20 C21 119.71(17) . . ?
C19 C20 C10 122.56(15) . . ?
C21 C20 C10 108.82(15) . . ?
C24 C21 C20 120.17(16) . . ?
C24 C21 C8 121.01(16) . . ?
C20 C21 C8 107.95(15) . . ?
C7 C22 C30 105.06(14) . 3_666 ?
C7 C22 C53 124.40(16) . . ?
C30 C22 C53 127.71(16) 3_666 . ?
C7 C22 C23 116.17(14) . . ?
C30 C22 C23 116.14(14) 3_666 . ?
C53 C22 C23 58.21(11) . . ?
C14 C23 C24 105.08(14) 3_666 . ?
C14 C23 C53 128.07(16) 3_666 . ?
C24 C23 C53 124.12(16) . . ?
C14 C23 C22 116.20(15) 3_666 . ?
C24 C23 C22 115.82(15) . . ?
C53 C23 C22 58.27(11) . . ?
C21 C24 C25 119.90(15) . . ?
C21 C24 C23 122.74(16) . . ?
C25 C24 C23 108.65(16) . . ?
C26 C25 C24 120.22(17) . . ?
C26 C25 C13 121.45(16) . 3_666 ?
C24 C25 C13 108.03(15) . 3_666 ?
C25 C26 C19 119.36(16) . . ?
C25 C26 C27 122.38(17) . . ?
C19 C26 C27 108.68(15) . . ?
C28 C27 C26 104.85(15) . . ?
C28 C27 C31 124.15(14) . 3_666 ?
C26 C27 C31 128.29(15) . 3_666 ?
C28 C27 C1 116.07(15) . 3_666 ?
C26 C27 C1 115.99(14) . 3_666 ?
C31 C27 C1 58.28(11) 3_666 3_666 ?
C29 C28 C18 119.90(16) . . ?
C29 C28 C27 122.32(16) . . ?
C18 C28 C27 108.81(15) . . ?
C28 C29 C30 120.34(16) . . ?
C28 C29 C6 121.02(15) . 3_666 ?
C30 C29 C6 108.23(15) . 3_666 ?
C16 C30 C29 119.33(16) . . ?
C16 C30 C22 122.36(16) . 3_666 ?
C29 C30 C22 108.58(15) . 3_666 ?
C39 C31 C1 118.10(15) . . ?
C39 C31 C27 119.71(16) . 3_666 ?
C1 C31 C27 63.28(12) . 3_666 ?
C39 C31 C32 113.77(15) . . ?
C1 C31 C32 115.48(15) . . ?
C27 C31 C32 117.44(15) 3_666 . ?
O1 C32 O2 125.30(17) . . ?
O1 C32 C31 123.33(18) . . ?
O2 C32 C31 111.36(16) . . ?
O2 C33 C34 109.30(18) . . ?
O2 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C38 C34 C35 116.5(2) . . ?
C38 C34 C33 124.0(2) . . ?
C35 C34 C33 119.5(2) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N2 C36 C35 124.5(3) . . ?
N2 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
N2 C37 C38 124.2(3) . . ?
N2 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C34 C38 C37 119.5(2) . . ?
C34 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
O3 C39 O4 125.22(19) . . ?
O3 C39 C31 125.11(18) . . ?
O4 C39 C31 109.63(16) . . ?
O4 C40 C41 108.71(19) . . ?
O4 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C45 C41 C42 117.1(3) . . ?
C45 C41 C40 120.1(3) . . ?
C42 C41 C40 122.7(2) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
N1 C43 C42 125.2(4) . . ?
N1 C43 H43 117.4 . . ?
C42 C43 H43 117.4 . . ?
N1 C44 C45 124.3(4) . . ?
N1 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C41 C45 C44 118.6(3) . . ?
C41 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C11 C46 C10 64.14(12) . . ?
C11 C46 C47 118.43(16) . . ?
C10 C46 C47 116.97(17) . . ?
C11 C46 C50 118.18(17) . . ?
C10 C46 C50 115.00(15) . . ?
C47 C46 C50 114.72(17) . . ?
O5 C47 O6 124.7(2) . . ?
O5 C47 C46 123.6(2) . . ?
O6 C47 C46 111.6(2) . . ?
C69 C48 O6 107.4(6) . . ?
C49 C48 O6 114.5(4) . . ?
C49 C48 H48A 108.6 . . ?
O6 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
O6 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C69 C48 H48C 110.2 . . ?
O6 C48 H48C 110.2 . . ?
C69 C48 H48D 110.3 . . ?
O6 C48 H48D 110.2 . . ?
H48C C48 H48D 108.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C55 O10 97.1(12) . . ?
C56 C55 H55A 112.3 . . ?
O10 C55 H55A 112.4 . . ?
C56 C55 H55B 112.4 . . ?
O10 C55 H55B 112.3 . . ?
H55A C55 H55B 109.9 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C69 H69A 109.5 . . ?
C48 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C48 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C51 C72 H72A 109.5 . . ?
C51 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C51 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C75 O10 113.3(10) . . ?
C76 C75 H75A 108.9 . . ?
O10 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
O10 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C79 H79A 109.5 . . ?
C58 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C58 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O7 C50 O8 126.0(2) . . ?
O7 C50 C46 124.9(2) . . ?
O8 C50 C46 109.1(2) . . ?
C52 C51 O8 113.5(5) . . ?
C72 C51 O8 110.3(4) . . ?
C52 C51 H51A 108.9 . . ?
O8 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O8 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C72 C51 H51C 109.6 . . ?
O8 C51 H51C 109.6 . . ?
C72 C51 H51D 109.6 . . ?
O8 C51 H51D 109.6 . . ?
H51C C51 H51D 108.1 . . ?
C59 C58 O12 112.5(4) . . ?
O12 C58 C79 104.1(5) . . ?
C59 C58 H58A 109.1 . . ?
O12 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
O12 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
O12 C58 H58C 110.9 . . ?
C79 C58 H58C 110.9 . . ?
O12 C58 H58D 110.9 . . ?
C79 C58 H58D 110.9 . . ?
H58C C58 H58D 109.0 . . ?
C57 C53 C23 119.70(16) . . ?
C57 C53 C22 117.98(17) . . ?
C23 C53 C22 63.52(11) . . ?
C57 C53 C54 113.25(15) . . ?
C23 C53 C54 117.18(16) . . ?
C22 C53 C54 116.62(16) . . ?
O9 C54 O10 126.2(2) . . ?
O9 C54 C53 123.7(2) . . ?
O10 C54 C53 110.08(19) . . ?
O11 C57 O12 124.5(2) . . ?
O11 C57 C53 125.89(18) . . ?
O12 C57 C53 109.43(19) . . ?

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 C1 C2 C13 135.71(17) . . . . ?
C31 C1 C2 C13 -63.5(3) . . . . ?
C27 C1 C2 C13 5.7(2) 3_666 . . . ?
C5 C1 C2 C3 -10.55(18) . . . . ?
C31 C1 C2 C3 150.20(18) . . . . ?
C27 C1 C2 C3 -140.53(15) 3_666 . . . ?
C13 C2 C3 C12 4.4(3) . . . . ?
C1 C2 C3 C12 151.82(16) . . . . ?
C13 C2 C3 C4 -140.92(16) . . . . ?
C1 C2 C3 C4 6.49(19) . . . . ?
C12 C3 C4 C9 -0.4(3) . . . . ?
C2 C3 C4 C9 144.91(17) . . . . ?
C12 C3 C4 C5 -144.88(17) . . . . ?
C2 C3 C4 C5 0.42(19) . . . . ?
C9 C4 C5 C6 -3.8(2) . . . . ?
C3 C4 C5 C6 141.20(16) . . . . ?
C9 C4 C5 C1 -152.24(15) . . . . ?
C3 C4 C5 C1 -7.20(19) . . . . ?
C2 C1 C5 C6 -136.65(16) . . . . ?
C31 C1 C5 C6 61.6(2) . . . . ?
C27 C1 C5 C6 -6.7(2) 3_666 . . . ?
C2 C1 C5 C4 10.85(18) . . . . ?
C31 C1 C5 C4 -150.92(16) . . . . ?
C27 C1 C5 C4 140.82(14) 3_666 . . . ?
C4 C5 C6 C7 3.6(2) . . . . ?
C1 C5 C6 C7 147.71(16) . . . . ?
C4 C5 C6 C29 -137.02(17) . . . 3_666 ?
C1 C5 C6 C29 7.1(2) . . . 3_666 ?
C5 C6 C7 C8 -3.6(2) . . . . ?
C29 C6 C7 C8 141.51(16) 3_666 . . . ?
C5 C6 C7 C22 -152.03(15) . . . . ?
C29 C6 C7 C22 -6.88(17) 3_666 . . . ?
C6 C7 C8 C9 3.8(2) . . . . ?
C22 C7 C8 C9 147.69(16) . . . . ?
C6 C7 C8 C21 -136.93(17) . . . . ?
C22 C7 C8 C21 6.9(2) . . . . ?
C5 C4 C9 C8 4.0(2) . . . . ?
C3 C4 C9 C8 -136.29(17) . . . . ?
C5 C4 C9 C10 146.99(17) . . . . ?
C3 C4 C9 C10 6.7(3) . . . . ?
C7 C8 C9 C4 -4.1(2) . . . . ?
C21 C8 C9 C4 141.02(16) . . . . ?
C7 C8 C9 C10 -151.78(16) . . . . ?
C21 C8 C9 C10 -6.70(19) . . . . ?
C4 C9 C10 C20 -135.75(17) . . . . ?
C8 C9 C10 C20 10.73(19) . . . . ?
C4 C9 C10 C46 61.9(3) . . . . ?
C8 C9 C10 C46 -151.60(17) . . . . ?
C4 C9 C10 C11 -5.5(2) . . . . ?
C8 C9 C10 C11 140.96(15) . . . . ?
C20 C10 C11 C12 123.10(17) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C46 C10 C11 C12 -119.62(18) . . . . ?
C20 C10 C11 C17 0.3(2) . . . . ?
C9 C10 C11 C17 -124.11(17) . . . . ?
C46 C10 C11 C17 117.57(18) . . . . ?
C20 C10 C11 C46 -117.28(18) . . . . ?
C9 C10 C11 C46 118.32(18) . . . . ?
C2 C3 C12 C15 -4.4(2) . . . . ?
C4 C3 C12 C15 136.73(18) . . . . ?
C2 C3 C12 C11 -147.97(17) . . . . ?
C4 C3 C12 C11 -6.9(3) . . . . ?
C17 C11 C12 C3 135.52(17) . . . . ?
C46 C11 C12 C3 -61.3(2) . . . . ?
C10 C11 C12 C3 7.4(2) . . . . ?
C17 C11 C12 C15 -11.37(18) . . . . ?
C46 C11 C12 C15 151.77(16) . . . . ?
C10 C11 C12 C15 -139.49(15) . . . . ?
C3 C2 C13 C14 -4.3(2) . . . . ?
C1 C2 C13 C14 -147.10(17) . . . . ?
C3 C2 C13 C25 136.48(17) . . . 3_666 ?
C1 C2 C13 C25 -6.3(3) . . . 3_666 ?
C2 C13 C14 C15 4.3(3) . . . . ?
C25 C13 C14 C15 -140.78(16) 3_666 . . . ?
C2 C13 C14 C23 151.98(16) . . . 3_666 ?
C25 C13 C14 C23 6.92(19) 3_666 . . 3_666 ?
C13 C14 C15 C12 -4.3(3) . . . . ?
C23 C14 C15 C12 -147.25(16) 3_666 . . . ?
C13 C14 C15 C16 136.33(17) . . . . ?
C23 C14 C15 C16 -6.7(2) 3_666 . . . ?
C3 C12 C15 C14 4.3(2) . . . . ?
C11 C12 C15 C14 152.47(16) . . . . ?
C3 C12 C15 C16 -140.72(16) . . . . ?
C11 C12 C15 C16 7.42(19) . . . . ?
C14 C15 C16 C30 0.5(2) . . . . ?
C12 C15 C16 C30 145.20(16) . . . . ?
C14 C15 C16 C17 -144.94(16) . . . . ?
C12 C15 C16 C17 -0.20(19) . . . . ?
C30 C16 C17 C18 -4.8(2) . . . . ?
C15 C16 C17 C18 140.89(15) . . . . ?
C30 C16 C17 C11 -152.73(15) . . . . ?
C15 C16 C17 C11 -7.06(18) . . . . ?
C12 C11 C17 C18 -135.46(17) . . . . ?
C46 C11 C17 C18 60.9(2) . . . . ?
C10 C11 C17 C18 -6.7(2) . . . . ?
C12 C11 C17 C16 11.21(18) . . . . ?
C46 C11 C17 C16 -152.39(16) . . . . ?
C10 C11 C17 C16 139.97(15) . . . . ?
C16 C17 C18 C28 4.5(2) . . . . ?
C11 C17 C18 C28 147.76(16) . . . . ?
C16 C17 C18 C19 -136.55(17) . . . . ?
C11 C17 C18 C19 6.7(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C28 C18 C19 C20 -144.62(17) . . . . ?
C17 C18 C19 C26 145.18(17) . . . . ?
C28 C18 C19 C26 0.12(19) . . . . ?
C26 C19 C20 C21 -4.0(3) . . . . ?
C18 C19 C20 C21 136.48(18) . . . . ?
C26 C19 C20 C10 -147.65(18) . . . . ?
C18 C19 C20 C10 -7.1(3) . . . . ?
C9 C10 C20 C19 136.08(17) . . . . ?
C46 C10 C20 C19 -61.5(3) . . . . ?
C11 C10 C20 C19 6.5(2) . . . . ?
C9 C10 C20 C21 -10.93(19) . . . . ?
C46 C10 C20 C21 151.51(17) . . . . ?
C11 C10 C20 C21 -140.54(16) . . . . ?
C19 C20 C21 C24 3.6(3) . . . . ?
C10 C20 C21 C24 151.67(17) . . . . ?
C19 C20 C21 C8 -140.99(17) . . . . ?
C10 C20 C21 C8 7.1(2) . . . . ?
C7 C8 C21 C24 0.4(2) . . . . ?
C9 C8 C21 C24 -144.45(16) . . . . ?
C7 C8 C21 C20 144.65(16) . . . . ?
C9 C8 C21 C20 -0.2(2) . . . . ?
C8 C7 C22 C30 -136.74(16) . . . 3_666 ?
C6 C7 C22 C30 10.50(17) . . . 3_666 ?
C8 C7 C22 C53 61.1(2) . . . . ?
C6 C7 C22 C53 -151.68(16) . . . . ?
C8 C7 C22 C23 -6.9(2) . . . . ?
C6 C7 C22 C23 140.34(14) . . . . ?
C7 C22 C23 C14 -123.89(16) . . . 3_666 ?
C30 C22 C23 C14 0.4(2) 3_666 . . 3_666 ?
C53 C22 C23 C14 120.25(17) . . . 3_666 ?
C7 C22 C23 C24 0.2(2) . . . . ?
C30 C22 C23 C24 124.49(16) 3_666 . . . ?
C53 C22 C23 C24 -115.68(17) . . . . ?
C7 C22 C23 C53 115.86(17) . . . . ?
C30 C22 C23 C53 -119.82(17) 3_666 . . . ?
C20 C21 C24 C25 -3.5(3) . . . . ?
C8 C21 C24 C25 136.43(17) . . . . ?
C20 C21 C24 C23 -147.43(17) . . . . ?
C8 C21 C24 C23 -7.5(2) . . . . ?
C14 C23 C24 C21 136.52(17) 3_666 . . . ?
C53 C23 C24 C21 -60.9(2) . . . . ?
C22 C23 C24 C21 6.9(2) . . . . ?
C14 C23 C24 C25 -10.88(18) 3_666 . . . ?
C53 C23 C24 C25 151.66(16) . . . . ?
C22 C23 C24 C25 -140.55(15) . . . . ?
C21 C24 C25 C26 4.0(3) . . . . ?
C23 C24 C25 C26 152.50(16) . . . . ?
C21 C24 C25 C13 -141.54(17) . . . 3_666 ?
C23 C24 C25 C13 6.94(19) . . . 3_666 ?
C24 C25 C26 C19 -4.5(3) . . . . ?
C13 C25 C26 C19 136.45(18) 3_666 . . . ?
C24 C25 C26 C27 -146.82(17) . . . . ?
C13 C25 C26 C27 -5.9(3) 3_666 . . . ?
C20 C19 C26 C25 4.5(3) . . . . ?
C18 C19 C26 C25 -140.39(17) . . . . ?
C20 C19 C26 C27 151.56(16) . . . . ?
C18 C19 C26 C27 6.63(19) . . . . ?
C25 C26 C27 C28 135.35(17) . . . . ?
C19 C26 C27 C28 -10.47(19) . . . . ?
C25 C26 C27 C31 -63.0(3) . . . 3_666 ?
C19 C26 C27 C31 151.22(18) . . . 3_666 ?
C25 C26 C27 C1 5.9(2) . . . 3_666 ?
C19 C26 C27 C1 -139.89(15) . . . 3_666 ?
C17 C18 C28 C29 -4.5(2) . . . . ?
C19 C18 C28 C29 141.09(16) . . . . ?
C17 C18 C28 C27 -152.40(15) . . . . ?
C19 C18 C28 C27 -6.83(19) . . . . ?
C26 C27 C28 C29 -136.43(16) . . . . ?
C31 C27 C28 C29 60.9(2) 3_666 . . . ?
C1 C27 C28 C29 -7.0(2) 3_666 . . . ?
C26 C27 C28 C18 10.56(18) . . . . ?
C31 C27 C28 C18 -152.10(17) 3_666 . . . ?
C1 C27 C28 C18 139.94(15) 3_666 . . . ?
C18 C28 C29 C30 4.6(2) . . . . ?
C27 C28 C29 C30 148.08(16) . . . . ?
C18 C28 C29 C6 -136.20(17) . . . 3_666 ?
C27 C28 C29 C6 7.3(2) . . . 3_666 ?
C17 C16 C30 C29 4.9(2) . . . . ?
C15 C16 C30 C29 -136.37(16) . . . . ?
C17 C16 C30 C22 146.95(16) . . . 3_666 ?
C15 C16 C30 C22 5.7(2) . . . 3_666 ?
C28 C29 C30 C16 -4.8(2) . . . . ?
C6 C29 C30 C16 140.40(15) 3_666 . . . ?
C28 C29 C30 C22 -151.61(15) . . . 3_666 ?
C6 C29 C30 C22 -6.39(17) 3_666 . . 3_666 ?
C5 C1 C31 C39 146.57(18) . . . . ?
C2 C1 C31 C39 -10.8(3) . . . . ?
C27 C1 C31 C39 -111.11(19) 3_666 . . . ?
C5 C1 C31 C27 -102.31(18) . . . 3_666 ?
C2 C1 C31 C27 100.3(2) . . . 3_666 ?
C5 C1 C31 C32 7.1(3) . . . . ?
C2 C1 C31 C32 -150.33(18) . . . . ?
C27 C1 C31 C32 109.36(17) 3_666 . . . ?
C33 O2 C32 O1 2.6(3) . . . . ?
C33 O2 C32 C31 -176.18(17) . . . . ?
C39 C31 C32 O1 -96.5(2) . . . . ?
C1 C31 C32 O1 44.8(3) . . . . ?
C27 C31 C32 O1 116.5(2) 3_666 . . . ?
C39 C31 C32 O2 82.4(2) . . . . ?
C1 C31 C32 O2 -136.37(17) . . . . ?
C27 C31 C32 O2 -64.7(2) 3_666 . . . ?
C32 O2 C33 C34 169.47(19) . . . . ?
O2 C33 C34 C38 39.3(3) . . . . ?
O2 C33 C34 C35 -143.4(3) . . . . ?
C38 C34 C35 C36 1.6(5) . . . . ?
C33 C34 C35 C36 -175.9(4) . . . . ?
C37 N2 C36 C35 -1.4(7) . . . . ?
C34 C35 C36 N2 0.4(7) . . . . ?
C36 N2 C37 C38 0.4(6) . . . . ?
C35 C34 C38 C37 -2.4(4) . . . . ?
C33 C34 C38 C37 174.9(3) . . . . ?
N2 C37 C38 C34 1.5(6) . . . . ?
C40 O4 C39 O3 0.0(4) . . . . ?
C40 O4 C39 C31 177.9(2) . . . . ?
C1 C31 C39 O3 41.6(3) . . . . ?
C27 C31 C39 O3 -32.1(3) 3_666 . . . ?
C32 C31 C39 O3 -178.3(2) . . . . ?
C1 C31 C39 O4 -136.36(19) . . . . ?
C27 C31 C39 O4 150.03(19) 3_666 . . . ?
C32 C31 C39 O4 3.8(3) . . . . ?
C39 O4 C40 C41 150.5(3) . . . . ?
O4 C40 C41 C45 -146.9(3) . . . . ?
O4 C40 C41 C42 35.2(4) . . . . ?
C45 C41 C42 C43 0.4(5) . . . . ?
C40 C41 C42 C43 178.4(3) . . . . ?
C44 N1 C43 C42 -0.2(7) . . . . ?
C41 C42 C43 N1 -0.2(7) . . . . ?
C43 N1 C44 C45 0.3(7) . . . . ?
C42 C41 C45 C44 -0.3(5) . . . . ?
C40 C41 C45 C44 -178.3(3) . . . . ?
N1 C44 C45 C41 -0.1(7) . . . . ?
C12 C11 C46 C10 100.26(19) . . . . ?
C17 C11 C46 C10 -99.89(18) . . . . ?
C12 C11 C46 C47 -151.64(18) . . . . ?
C17 C11 C46 C47 8.2(3) . . . . ?
C10 C11 C46 C47 108.1(2) . . . . ?
C12 C11 C46 C50 -5.6(3) . . . . ?
C17 C11 C46 C50 154.27(17) . . . . ?
C10 C11 C46 C50 -105.85(18) . . . . ?
C20 C10 C46 C11 101.42(19) . . . . ?
C9 C10 C46 C11 -99.78(19) . . . . ?
C20 C10 C46 C47 -8.9(3) . . . . ?
C9 C10 C46 C47 149.91(18) . . . . ?
C11 C10 C46 C47 -110.30(18) . . . . ?
C20 C10 C46 C50 -147.90(18) . . . . ?
C9 C10 C46 C50 10.9(3) . . . . ?
C11 C10 C46 C50 110.68(19) . . . . ?
C48 O6 C47 O5 0.0(4) . . . . ?
C48 O6 C47 C46 -177.1(2) . . . . ?
C11 C46 C47 O5 -113.9(3) . . . . ?
C10 C46 C47 O5 -40.3(3) . . . . ?
C50 C46 C47 O5 98.9(3) . . . . ?
C11 C46 C47 O6 63.1(3) . . . . ?
C10 C46 C47 O6 136.8(2) . . . . ?
C50 C46 C47 O6 -84.1(2) . . . . ?
C47 O6 C48 C69 130.5(10) . . . . ?
C47 O6 C48 C49 74.6(9) . . . . ?
C54 O10 C55 C56 -104.8(16) . . . . ?
C54 O10 C75 C76 -136.8(16) . . . . ?
C51 O8 C50 O7 -0.3(4) . . . . ?
C51 O8 C50 C46 -179.4(2) . . . . ?
C11 C46 C50 O7 -12.5(3) . . . . ?
C10 C46 C50 O7 -85.3(3) . . . . ?
C47 C46 C50 O7 134.8(2) . . . . ?
C11 C46 C50 O8 166.61(18) . . . . ?
C10 C46 C50 O8 93.8(2) . . . . ?
C47 C46 C50 O8 -46.1(2) . . . . ?
C50 O8 C51 C52 95.2(8) . . . . ?
C50 O8 C51 C72 146.3(5) . . . . ?
C57 O12 C58 C59 94.1(5) . . . . ?
C57 O12 C58 C79 148.8(6) . . . . ?
C14 C23 C53 C57 8.5(3) 3_666 . . . ?
C24 C23 C53 C57 -149.87(18) . . . . ?
C22 C23 C53 C57 108.6(2) . . . . ?
C14 C23 C53 C22 -100.1(2) 3_666 . . . ?
C24 C23 C53 C22 101.51(19) . . . . ?
C14 C23 C53 C54 152.04(18) 3_666 . . . ?
C24 C23 C53 C54 -6.4(3) . . . . ?
C22 C23 C53 C54 -107.88(19) . . . . ?
C7 C22 C53 C57 146.97(17) . . . . ?
C30 C22 C53 C57 -11.1(3) 3_666 . . . ?
C23 C22 C53 C57 -111.23(19) . . . . ?
C7 C22 C53 C23 -101.80(18) . . . . ?
C30 C22 C53 C23 100.14(19) 3_666 . . . ?
C7 C22 C53 C54 6.9(2) . . . . ?
C30 C22 C53 C54 -151.13(17) 3_666 . . . ?
C23 C22 C53 C54 108.73(18) . . . . ?
C55 O10 C54 O9 17.5(11) . . . . ?
C75 O10 C54 O9 -12.9(10) . . . . ?
C55 O10 C54 C53 -162.0(10) . . . . ?
C75 O10 C54 C53 167.6(9) . . . . ?
C57 C53 C54 O9 -101.3(3) . . . . ?
C23 C53 C54 O9 113.0(2) . . . . ?
C22 C53 C54 O9 40.6(3) . . . . ?
C57 C53 C54 O10 78.3(2) . . . . ?
C23 C53 C54 O10 -67.5(2) . . . . ?
C22 C53 C54 O10 -139.8(2) . . . . ?
C58 O12 C57 O11 6.3(5) . . . . ?
C58 O12 C57 C53 -177.8(3) . . . . ?
C23 C53 C57 O11 -21.1(3) . . . . ?
C22 C53 C57 O11 52.8(3) . . . . ?
C54 C53 C57 O11 -165.9(2) . . . . ?
C23 C53 C57 O12 163.1(2) . . . . ?
C22 C53 C57 O12 -123.0(2) . . . . ?
C54 C53 C57 O12 18.3(3) . . . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1417473'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C59 H32 Ag N2 O12 P F6), 2(C2 H3 N)'
_chemical_formula_sum            'C122 H70 Ag2 F12 N6 O24 P2'
_chemical_formula_weight         2509.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1664(4)
_cell_length_b                   14.1537(6)
_cell_length_c                   20.4581(8)
_cell_angle_alpha                72.474(2)
_cell_angle_beta                 81.9800(18)
_cell_angle_gamma                78.445(2)
_cell_volume                     2740.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      68.25


_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    3.995
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker ApexDUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            39479
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         63.684
_diffrn_reflns_theta_full        63.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             8706
_reflns_number_gt                7026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;The structure contains multiple sites for solvate molecules of
acetonitrile. Two such molecules were included in the refinement,
but the remainder were of variable low occupancy and could not be
satisfactorily modeled. Therefore, the program SQUEEZE was
employed to account for the missing electron density. The output
from the program is attached to this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1893P)²+4.9619P] 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         8706
_refine_ls_number_parameters     866
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.2323
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag -0.1179(3) 0.5079(4) 0.46183(18) 0.0703(9) Uani 0.4 1 d . . P . .
Ag1B Ag 0.1224(4) 0.4773(5) 0.5461(3) 0.1064(14) Uani 0.4 1 d . U P A 1
Ag1C Ag 0.0949(4) 0.5541(5) 0.5130(2) 0.1024(12) Uani 0.2 1 d D U P A 2
O1 O 1.3670(3) 0.6060(2) 0.16141(19) 0.0407(8) Uani 1 1 d . . . . .
O2 O 1.2641(4) 0.7387(2) 0.19821(18) 0.0408(8) Uani 1 1 d . . . . .
O3 O 1.0103(3) 0.8653(2) 0.10611(19) 0.0409(8) Uani 1 1 d . . . . .
O4 O 1.2200(3) 0.8729(2) 0.05581(17) 0.0363(8) Uani 1 1 d . . . . .
O5 O 1.5100(3) 0.2070(2) 0.04132(17) 0.0395(8) Uani 1 1 d . . . . .
O6 O 1.5188(3) 0.1065(2) 0.15043(17) 0.0390(8) Uani 1 1 d . . . . .
O7 O 1.2387(4) 0.1551(3) 0.24220(17) 0.0437(8) Uani 1 1 d . . . . .
O8 O 1.2400(4) 0.0514(2) 0.17757(18) 0.0402(8) Uani 1 1 d . . . . .
O9 O 0.5454(3) 0.3120(3) 0.17053(18) 0.0419(8) Uani 1 1 d . . . . .
O10 O 0.4722(3) 0.3698(3) 0.26280(17) 0.0409(8) Uani 1 1 d . . . . .
O11 O 0.6355(4) 0.5530(2) 0.25841(17) 0.0397(8) Uani 1 1 d . . . . .
O12 O 0.7022(3) 0.3903(3) 0.31293(16) 0.0401(8) Uani 1 1 d . . . . .
N1 N 0.0386(6) 0.4475(7) 0.3946(4) 0.089(2) Uani 1 1 d . . . . .
N2 N 0.2939(5) 0.4740(6) 0.4758(3) 0.081(2) Uani 1 1 d D . . . .
C1 C 0.6957(4) 0.4919(3) 0.1264(2) 0.0283(9) Uani 1 1 d . . . . .
C2 C 1.2013(4) 0.6033(3) -0.1638(2) 0.0282(9) Uani 1 1 d . . . . .
C3 C 1.0743(5) 0.5824(3) -0.1811(2) 0.0307(10) Uani 1 1 d . . . . .
C4 C 0.9488(5) 0.5145(3) 0.1715(2) 0.0293(9) Uani 1 1 d . . . . .
C5 C 0.8546(4) 0.6022(3) 0.1360(2) 0.0294(9) Uani 1 1 d . . . . .
C6 C 0.7391(4) 0.5912(3) 0.1117(2) 0.0298(9) Uani 1 1 d . . . . .
C7 C 0.7012(4) 0.6505(3) 0.0461(2) 0.0275(9) Uani 1 1 d . . . . .
C8 C 1.3508(4) 0.4119(3) -0.0132(2) 0.0289(9) Uani 1 1 d . . . . .
C9 C 1.3453(4) 0.5101(3) -0.0598(2) 0.0279(9) Uani 1 1 d . . . . .
C10 C 1.3070(4) 0.5935(3) -0.0348(2) 0.0283(9) Uani 1 1 d . . . . .
C11 C 1.2120(4) 0.6808(3) -0.0693(2) 0.0302(10) Uani 1 1 d . . . . .
C12 C 1.1580(4) 0.6836(3) -0.1287(2) 0.0286(9) Uani 1 1 d . . . . .
C13 C 1.0182(4) 0.7207(3) -0.1363(2) 0.0284(9) Uani 1 1 d . . . . .
C14 C 0.9672(5) 0.6581(3) -0.1692(2) 0.0286(9) Uani 1 1 d . . . . .
C15 C 1.1625(5) 0.3641(3) 0.1509(2) 0.0289(9) Uani 1 1 d . . . . .
C16 C 1.1864(4) 0.4631(3) 0.1410(2) 0.0285(9) Uani 1 1 d . . . . .
C17 C 1.0821(4) 0.5369(3) 0.1536(2) 0.0288(9) Uani 1 1 d . . . . .
C18 C 1.0729(4) 0.6443(3) 0.1127(2) 0.0283(9) Uani 1 1 d . . . . .
C19 C 0.9301(4) 0.6780(3) 0.0965(2) 0.0287(9) Uani 1 1 d . . . . .
C20 C 0.8929(4) 0.7355(3) 0.0320(2) 0.0295(10) Uani 1 1 d . . . . .
C21 C 0.7756(4) 0.7244(3) 0.0073(2) 0.0295(9) Uani 1 1 d . . . . .
C22 C 0.7929(5) 0.7523(3) -0.0693(2) 0.0295(9) Uani 1 1 d . . . . .
C23 C 1.2615(4) 0.3155(3) 0.1053(2) 0.0292(9) Uani 1 1 d . . . . .
C24 C 1.3273(4) 0.3986(3) 0.0576(2) 0.0285(9) Uani 1 1 d . . . . .
C25 C 1.2893(4) 0.4842(3) 0.0827(2) 0.0285(9) Uani 1 1 d . . . . .
C26 C 1.2837(4) 0.5804(3) 0.0375(2) 0.0280(9) Uani 1 1 d . . . . .
C27 C 1.1844(4) 0.6677(3) 0.0493(2) 0.0287(9) Uani 1 1 d . . . . .
C28 C 1.1314(4) 0.7218(3) -0.0186(2) 0.0282(9) Uani 1 1 d . . . . .
C29 C 0.9947(4) 0.7586(3) -0.0263(2) 0.0285(9) Uani 1 1 d . . . . .
C30 C 0.9385(4) 0.7610(3) -0.0868(2) 0.0281(9) Uani 1 1 d . . . . .
C31 C 1.3121(5) 0.2028(3) 0.1209(2) 0.0311(10) Uani 1 1 d . . . . .
C32 C 1.2606(5) 0.1354(3) 0.1884(2) 0.0334(10) Uani 1 1 d . . . . .
C33 C 1.1774(7) -0.0187(4) 0.2359(3) 0.0552(15) Uani 1 1 d . . . . .
H33A H 1.2056 -0.0157 0.2795 0.066 Uiso 1 1 calc R U . . .
H33B H 1.2063 -0.0882 0.2323 0.066 Uiso 1 1 calc R U . . .
C34 C 1.0262(8) 0.0098(7) 0.2351(4) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.9973 0.0755 0.2439 0.123 Uiso 1 1 calc R U . . .
H34B H 0.9831 -0.0408 0.2709 0.123 Uiso 1 1 calc R U . . .
H34C H 0.9999 0.0132 0.1901 0.123 Uiso 1 1 calc R U . . .
C35 C 1.4579(5) 0.1730(3) 0.0978(2) 0.0340(10) Uani 1 1 d . . . . .
C36 C 1.6654(5) 0.0795(4) 0.1417(3) 0.0447(12) Uani 1 1 d . . . . .
H36A H 1.6967 0.0988 0.0922 0.054 Uiso 1 1 calc R U . . .
H36B H 1.7080 0.1160 0.1651 0.054 Uiso 1 1 calc R U . . .
C37 C 1.7039(7) -0.0281(5) 0.1710(4) 0.0672(18) Uani 1 1 d . . . . .
H37A H 1.6679 -0.0474 0.2192 0.101 Uiso 1 1 calc R U . . .
H37B H 1.8024 -0.0458 0.1681 0.101 Uiso 1 1 calc R U . . .
H37C H 1.6674 -0.0638 0.1452 0.101 Uiso 1 1 calc R U . . .
C38 C 1.1739(4) 0.7136(3) 0.1085(2) 0.0302(9) Uani 1 1 d . . . . .
C39 C 1.1208(5) 0.8264(3) 0.0912(2) 0.0324(10) Uani 1 1 d . . . . .
C40 C 1.1941(5) 0.9826(3) 0.0348(3) 0.0382(11) Uani 1 1 d . . . . .
H40A H 1.1420 1.0086 0.0722 0.046 Uiso 1 1 calc R U . . .
H40B H 1.1433 1.0087 -0.0066 0.046 Uiso 1 1 calc R U . . .
C41 C 1.3313(5) 1.0125(4) 0.0197(3) 0.0418(12) Uani 1 1 d . . . . .
H41A H 1.3742 0.9954 0.0628 0.063 Uiso 1 1 calc R U . . .
H41B H 1.3225 1.0850 -0.0021 0.063 Uiso 1 1 calc R U . . .
H41C H 1.3868 0.9764 -0.0113 0.063 Uiso 1 1 calc R U . . .
C42 C 1.2816(5) 0.6784(3) 0.1572(2) 0.0329(10) Uani 1 1 d . . . . .
C43 C 1.3719(6) 0.7234(4) 0.2431(3) 0.0479(13) Uani 1 1 d . . . . .
H43A H 1.4090 0.6508 0.2590 0.057 Uiso 1 1 calc R U . . .
H43B H 1.3347 0.7466 0.2840 0.057 Uiso 1 1 calc R U . . .
C44 C 1.4806(7) 0.7794(5) 0.2059(4) 0.0624(16) Uani 1 1 d . . . . .
H44A H 1.5182 0.7557 0.1657 0.094 Uiso 1 1 calc R U . . .
H44B H 1.5516 0.7683 0.2365 0.094 Uiso 1 1 calc R U . . .
H44C H 1.4440 0.8513 0.1907 0.094 Uiso 1 1 calc R U . . .
C45 C 0.6606(4) 0.4259(3) 0.1984(2) 0.0302(9) Uani 1 1 d . . . . .
C46 C 0.5549(5) 0.3614(3) 0.2074(2) 0.0319(10) Uani 1 1 d . . . . .
C47 C 0.3723(5) 0.3048(4) 0.2847(3) 0.0454(12) Uani 1 1 d . . . . .
H47A H 0.4102 0.2395 0.3159 0.054 Uiso 1 1 calc R U . . .
H47B H 0.3427 0.2922 0.2445 0.054 Uiso 1 1 calc R U . . .
C48 C 0.2551(6) 0.3569(6) 0.3216(3) 0.0585(17) Uani 1 1 d . . . . .
C49 C 0.2334(6) 0.4585(6) 0.3152(3) 0.0580(15) Uani 1 1 d . . . . .
H49 H 0.2923 0.4998 0.2850 0.070 Uiso 1 1 calc R U . . .
C50 C 0.1260(7) 0.5003(7) 0.3525(4) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.1142 0.5702 0.3478 0.090 Uiso 1 1 calc R U . . .
C51 C 0.0559(9) 0.3537(9) 0.4004(5) 0.106(3) Uani 1 1 d . . . . .
H51 H -0.0060 0.3153 0.4309 0.127 Uiso 1 1 calc R U . . .
C52 C 0.1620(9) 0.3033(7) 0.3641(4) 0.094(3) Uani 1 1 d . . . . .
H52 H 0.1686 0.2336 0.3691 0.113 Uiso 1 1 calc R U . . .
C53 C 0.6624(4) 0.4662(3) 0.2588(2) 0.0309(10) Uani 1 1 d . . . . .
C54 C 0.6976(5) 0.4180(5) 0.3766(3) 0.0462(12) Uani 1 1 d . . . . .
H54A H 0.7385 0.4792 0.3667 0.055 Uiso 1 1 calc R U . . .
H54B H 0.7518 0.3632 0.4097 0.055 Uiso 1 1 calc R U . . .
C55 C 0.5565(6) 0.4372(4) 0.4086(3) 0.0470(13) Uani 1 1 d . . . . .
C56 C 0.4908(6) 0.5335(5) 0.4067(3) 0.0508(13) Uani 1 1 d . . . . .
H56 H 0.5319 0.5903 0.3825 0.061 Uiso 1 1 calc R U . . .
C57 C 0.3627(7) 0.5450(6) 0.4410(3) 0.0674(19) Uani 1 1 d . . . . .
H57 H 0.3206 0.6119 0.4390 0.081 Uiso 1 1 calc R U . . .
C58 C 0.3624(7) 0.3787(7) 0.4758(3) 0.072(2) Uani 1 1 d . . . . .
H58 H 0.3184 0.3235 0.5002 0.087 Uiso 1 1 calc R U . . .
C59 C 0.4910(7) 0.3567(5) 0.4429(3) 0.0553(14) Uani 1 1 d . . . . .
H59 H 0.5313 0.2897 0.4440 0.066 Uiso 1 1 calc R U . . .
P1A P 0.0567(5) 0.7882(4) 0.4268(2) 0.1182(16) Uani 0.678(5) 1 d D U P B 1
F1A F 0.1015(12) 0.8993(7) 0.4048(6) 0.157(4) Uani 0.678(5) 1 d D U P B 1
F2A F 0.1647(14) 0.7542(10) 0.4801(7) 0.140(5) Uani 0.678(5) 1 d D U P B 1
F3A F 0.0056(13) 0.6862(7) 0.4433(6) 0.173(5) Uani 0.678(5) 1 d D U P B 1
F4A F -0.0713(11) 0.8437(9) 0.3853(7) 0.182(5) Uani 0.678(5) 1 d D U P B 1
F5A F 0.1308(13) 0.7742(9) 0.3583(5) 0.152(4) Uani 0.678(5) 1 d D U P B 1
F6A F -0.0460(13) 0.8276(9) 0.4807(7) 0.182(5) Uani 0.678(5) 1 d D U P B 1
P1B P 0.1912(7) 0.8509(5) 0.4438(2) 0.080(2) Uani 0.322(5) 1 d D U P B 2
F1B F 0.2030(17) 0.9653(8) 0.4071(6) 0.109(4) Uani 0.322(5) 1 d D U P B 2
F2B F 0.2834(15) 0.8524(11) 0.4991(6) 0.101(4) Uani 0.322(5) 1 d D U P B 2
F3B F 0.1731(18) 0.7405(8) 0.4804(6) 0.067(4) Uani 0.322(5) 1 d D U P B 2
F4B F 0.124(2) 0.8468(14) 0.3793(7) 0.119(5) Uani 0.322(5) 1 d D U P B 2
F5B F 0.3187(14) 0.8172(9) 0.3977(6) 0.097(4) Uani 0.322(5) 1 d D U P B 2
F6B F 0.0628(15) 0.8894(11) 0.4878(7) 0.108(5) Uani 0.322(5) 1 d D U P B 2
N3 N 0.6991(11) 0.1513(8) 0.3015(6) 0.073(3) Uani 0.5 1 d G . P . .
C60 C 0.7951(10) 0.1562(6) 0.3243(5) 0.071(4) Uani 0.5 1 d G . P . .
C61 C 0.9152(12) 0.1624(12) 0.3527(9) 0.095(6) Uani 0.5 1 d G . P . .
H53A H 0.9081 0.1313 0.4025 0.143 Uiso 0.5 1 calc R U P . .
H53B H 0.9240 0.2331 0.3432 0.143 Uiso 0.5 1 calc R U P . .
H53C H 0.9946 0.1271 0.3316 0.143 Uiso 0.5 1 calc R U P . .
N4 N -0.2652(16) 0.6884(13) 0.3613(6) 0.151(10) Uani 0.5 1 d G . P . .
C62 C -0.1853(11) 0.7090(7) 0.3152(4) 0.078(4) Uani 0.5 1 d G . P . .
C63 C -0.0854(11) 0.7349(8) 0.2575(5) 0.056(3) Uani 0.5 1 d G . P . .
H51A H -0.1309 0.7683 0.2154 0.084 Uiso 0.5 1 calc R U P . .
H51B H -0.0254 0.6736 0.2524 0.084 Uiso 0.5 1 calc R U P . .
H51C H -0.0326 0.7803 0.2659 0.084 Uiso 0.5 1 calc R U 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
Ag1A Ag1B 0.224(12) 2_566 ?
Ag1A Ag1C 0.876(7) 2_566 ?
Ag1A N2 2.066(5) 2_566 ?
Ag1A N1 2.170(7) . ?
Ag1A Ag1C 2.796(5) . ?
Ag1A Ag1A 2.977(5) 2_566 ?
Ag1A Ag1B 3.071(3) . ?
Ag1B Ag1A 0.224(12) 2_566 ?
Ag1B N2 2.102(6) . ?
Ag1B N1 2.194(8) 2_566 ?
Ag1B Ag1B 3.177(9) 2_566 ?
Ag1C Ag1A 0.876(7) 2_566 ?
Ag1C N1 2.165(7) 2_566 ?
Ag1C N2 2.265(4) . ?
Ag1C C51 2.650(10) 2_566 ?
Ag1C Ag1C 2.882(10) 2_566 ?
O1 C42 1.193(6) . ?
O2 C42 1.339(5) . ?
O2 C43 1.469(6) . ?
O3 C39 1.190(6) . ?
O4 C39 1.323(5) . ?
O4 C40 1.460(5) . ?
O5 C35 1.201(6) . ?
O6 C35 1.332(6) . ?
O6 C36 1.461(6) . ?
O7 C32 1.195(6) . ?
O8 C32 1.335(5) . ?
O8 C33 1.463(6) . ?
O9 C46 1.196(6) . ?
O10 C46 1.335(5) . ?
O10 C47 1.441(5) . ?
O11 C53 1.202(5) . ?
O12 C53 1.333(6) . ?
O12 C54 1.461(6) . ?
N1 C51 1.274(12) . ?
N1 C50 1.324(10) . ?
N1 Ag1C 2.165(7) 2_566 ?
N1 Ag1B 2.194(8) 2_566 ?
N2 C57 1.310(10) . ?
N2 C58 1.389(10) . ?
N2 Ag1A 2.066(5) 2_566 ?
C1 C9 1.489(6) 2_765 ?
C1 C6 1.489(6) . ?
C1 C45 1.527(6) . ?
C1 C2 1.592(7) 2_765 ?
C2 C12 1.484(6) . ?
C2 C3 1.490(6) . ?
C2 C45 1.520(6) 2_765 ?
C2 C1 1.592(7) 2_765 ?
C3 C4 1.389(6) 2_765 ?
C3 C14 1.416(6) . ?
C4 C3 1.389(6) 2_765 ?
C4 C17 1.427(6) . ?
C4 C5 1.469(7) . ?
C5 C6 1.390(7) . ?
C5 C19 1.424(6) . ?
C6 C7 1.411(7) . ?
C7 C21 1.394(6) . ?
C7 C8 1.469(6) 2_765 ?
C8 C24 1.395(6) . ?
C8 C9 1.425(6) . ?
C8 C7 1.469(6) 2_765 ?
C9 C10 1.390(6) . ?
C9 C1 1.489(6) 2_765 ?
C10 C26 1.425(6) . ?
C10 C11 1.465(7) . ?
C11 C12 1.389(7) . ?
C11 C28 1.421(6) . ?
C12 C13 1.426(6) . ?
C13 C30 1.393(6) . ?
C13 C14 1.466(6) . ?
C14 C15 1.390(6) 2_765 ?
C15 C14 1.390(6) 2_765 ?
C15 C16 1.419(6) . ?
C15 C23 1.485(6) . ?
C16 C17 1.387(6) . ?
C16 C25 1.472(6) . ?
C17 C18 1.489(6) . ?
C18 C19 1.486(6) . ?
C18 C38 1.533(6) . ?
C18 C27 1.599(5) . ?
C19 C20 1.383(7) . ?
C20 C21 1.413(6) . ?
C20 C29 1.469(6) . ?
C21 C22 1.490(6) . ?
C22 C30 1.494(6) . ?
C22 C31 1.516(7) 2_765 ?
C22 C23 1.588(6) 2_765 ?
C23 C24 1.492(6) . ?
C23 C31 1.524(6) . ?
C23 C22 1.588(6) 2_765 ?
C24 C25 1.419(6) . ?
C25 C26 1.392(6) . ?
C26 C27 1.489(6) . ?
C27 C28 1.486(7) . ?
C27 C38 1.519(6) . ?
C28 C29 1.396(6) . ?
C29 C30 1.423(6) . ?
C31 C35 1.508(6) . ?
C31 C32 1.515(6) . ?
C31 C22 1.516(7) 2_765 ?
C33 C34 1.511(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.452(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C42 1.493(7) . ?
C38 C39 1.528(6) . ?
C40 C41 1.502(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C44 1.477(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(6) . ?
C45 C53 1.511(6) . ?
C45 C2 1.520(6) 2_765 ?
C47 C48 1.505(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C52 1.374(9) . ?
C48 C49 1.378(10) . ?
C49 C50 1.381(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.419(12) . ?
C51 Ag1C 2.650(10) 2_566 ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C54 C55 1.500(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.384(8) . ?
C55 C59 1.387(8) . ?
C56 C57 1.394(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.407(10) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
P1A F5A 1.543(8) . ?
P1A F3A 1.557(8) . ?
P1A F6A 1.559(9) . ?
P1A F2A 1.560(9) . ?
P1A F4A 1.591(9) . ?
P1A F1A 1.639(9) . ?
P1B F3B 1.553(9) . ?
P1B F2B 1.574(10) . ?
P1B F5B 1.574(9) . ?
P1B F6B 1.580(10) . ?
P1B F1B 1.587(9) . ?
P1B F4B 1.590(10) . ?
N3 C60 1.1609 . ?
C60 C61 1.4519 . ?
C61 H53A 0.9800 . ?
C61 H53B 0.9800 . ?
C61 H53C 0.9800 . ?
N4 C62 1.1621 . ?
C62 C63 1.4531 . ?
C63 H51A 0.9800 . ?
C63 H51B 0.9800 . ?
C63 H51C 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
Ag1B Ag1A N2 96.1(17) 2_566 2_566 ?
Ag1C Ag1A N2 91.5(4) 2_566 2_566 ?
Ag1B Ag1A N1 93.1(17) 2_566 . ?
Ag1C Ag1A N1 78.0(4) 2_566 . ?
N2 Ag1A N1 161.1(3) 2_566 . ?
Ag1C Ag1A Ag1C 86.8(4) 2_566 . ?
N2 Ag1A Ag1C 110.64(19) 2_566 . ?
N1 Ag1A Ag1C 84.7(2) . . ?
Ag1B Ag1A Ag1A 112.8(16) 2_566 2_566 ?
Ag1C Ag1A Ag1A 69.7(4) 2_566 2_566 ?
N2 Ag1A Ag1A 109.8(2) 2_566 2_566 ?
N1 Ag1A Ag1A 81.5(2) . 2_566 ?
Ag1C Ag1A Ag1A 17.09(14) . 2_566 ?
Ag1B Ag1A Ag1B 116.6(15) 2_566 . ?
N2 Ag1A Ag1B 108.69(17) 2_566 . ?
N1 Ag1A Ag1B 81.5(2) . . ?
Ag1A Ag1A Ag1B 3.9(2) 2_566 . ?
Ag1A Ag1B N2 77.8(17) 2_566 . ?
Ag1A Ag1B N1 81.0(18) 2_566 2_566 ?
N2 Ag1B N1 153.2(5) . 2_566 ?
Ag1A Ag1B Ag1A 63.4(15) 2_566 . ?
N2 Ag1B Ag1A 105.5(2) . . ?
N1 Ag1B Ag1A 79.0(2) 2_566 . ?
Ag1A Ag1B Ag1B 59.7(14) 2_566 2_566 ?
N2 Ag1B Ag1B 104.1(3) . 2_566 ?
N1 Ag1B Ag1B 78.7(3) 2_566 2_566 ?
Ag1A Ag1B Ag1B 3.6(2) . 2_566 ?
Ag1A Ag1C N1 78.7(4) 2_566 2_566 ?
Ag1A Ag1C N2 65.8(3) 2_566 . ?
N1 Ag1C N2 141.2(4) 2_566 . ?
Ag1A Ag1C C51 104.5(4) 2_566 2_566 ?
N1 Ag1C C51 28.5(3) 2_566 2_566 ?
N2 Ag1C C51 151.8(3) . 2_566 ?
Ag1A Ag1C Ag1A 93.2(4) 2_566 . ?
N1 Ag1C Ag1A 86.0(2) 2_566 . ?
N2 Ag1C Ag1A 110.1(2) . . ?
C51 Ag1C Ag1A 96.4(2) 2_566 . ?
Ag1A Ag1C Ag1C 75.6(4) 2_566 2_566 ?
N1 Ag1C Ag1C 82.7(3) 2_566 2_566 ?
N2 Ag1C Ag1C 102.0(3) . 2_566 ?
C51 Ag1C Ag1C 100.6(3) 2_566 2_566 ?
Ag1A Ag1C Ag1C 17.67(14) . 2_566 ?
C42 O2 C43 116.3(4) . . ?
C39 O4 C40 117.4(3) . . ?
C35 O6 C36 117.4(4) . . ?
C32 O8 C33 116.4(4) . . ?
C46 O10 C47 117.0(4) . . ?
C53 O12 C54 114.9(4) . . ?
C51 N1 C50 117.7(7) . . ?
C51 N1 Ag1C 97.4(6) . 2_566 ?
C50 N1 Ag1C 141.0(6) . 2_566 ?
C51 N1 Ag1A 118.2(6) . . ?
C50 N1 Ag1A 123.7(6) . . ?
Ag1C N1 Ag1A 23.3(2) 2_566 . ?
C51 N1 Ag1B 123.1(6) . 2_566 ?
C50 N1 Ag1B 119.1(6) . 2_566 ?
Ag1A N1 Ag1B 5.8(3) . 2_566 ?
C57 N2 C58 112.5(5) . . ?
C57 N2 Ag1A 126.1(5) . 2_566 ?
C58 N2 Ag1A 120.7(5) . 2_566 ?
C57 N2 Ag1B 130.9(5) . . ?
C58 N2 Ag1B 115.2(5) . . ?
Ag1A N2 Ag1B 6.1(3) 2_566 . ?
C57 N2 Ag1C 105.8(5) . . ?
C58 N2 Ag1C 141.7(5) . . ?
Ag1A N2 Ag1C 22.8(2) 2_566 . ?
C9 C1 C6 105.0(4) 2_765 . ?
C9 C1 C45 128.0(3) 2_765 . ?
C6 C1 C45 124.3(4) . . ?
C9 C1 C2 115.8(3) 2_765 2_765 ?
C6 C1 C2 115.9(4) . 2_765 ?
C45 C1 C2 58.3(3) . 2_765 ?
C12 C2 C3 105.2(4) . . ?
C12 C2 C45 128.0(4) . 2_765 ?
C3 C2 C45 123.5(4) . 2_765 ?
C12 C2 C1 116.6(4) . 2_765 ?
C3 C2 C1 116.3(3) . 2_765 ?
C45 C2 C1 58.7(3) 2_765 2_765 ?
C4 C3 C14 120.2(4) 2_765 . ?
C4 C3 C2 122.5(4) 2_765 . ?
C14 C3 C2 108.4(4) . . ?
C3 C4 C17 120.1(4) 2_765 . ?
C3 C4 C5 120.8(4) 2_765 . ?
C17 C4 C5 108.3(4) . . ?
C6 C5 C19 119.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C19 C5 C4 108.5(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 C1 122.4(4) . . ?
C7 C6 C1 108.5(4) . . ?
C21 C7 C6 119.8(4) . . ?
C21 C7 C8 120.7(4) . 2_765 ?
C6 C7 C8 108.8(4) . 2_765 ?
C24 C8 C9 120.6(4) . . ?
C24 C8 C7 120.9(4) . 2_765 ?
C9 C8 C7 108.0(4) . 2_765 ?
C10 C9 C8 119.6(4) . . ?
C10 C9 C1 122.4(4) . 2_765 ?
C8 C9 C1 108.4(3) . 2_765 ?
C9 C10 C26 119.9(4) . . ?
C9 C10 C11 121.3(4) . . ?
C26 C10 C11 108.3(4) . . ?
C12 C11 C28 120.5(4) . . ?
C12 C11 C10 121.1(4) . . ?
C28 C11 C10 108.6(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 C2 122.3(4) . . ?
C13 C12 C2 108.4(4) . . ?
C30 C13 C12 120.1(4) . . ?
C30 C13 C14 121.4(4) . . ?
C12 C13 C14 108.2(4) . . ?
C15 C14 C3 119.6(4) 2_765 . ?
C15 C14 C13 120.6(4) 2_765 . ?
C3 C14 C13 108.6(4) . . ?
C14 C15 C16 120.3(4) 2_765 . ?
C14 C15 C23 122.4(4) 2_765 . ?
C16 C15 C23 109.1(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C25 122.2(4) . . ?
C15 C16 C25 107.6(4) . . ?
C16 C17 C4 119.4(4) . . ?
C16 C17 C18 122.3(4) . . ?
C4 C17 C18 108.3(4) . . ?
C19 C18 C17 105.5(3) . . ?
C19 C18 C38 125.5(4) . . ?
C17 C18 C38 126.4(4) . . ?
C19 C18 C27 116.3(4) . . ?
C17 C18 C27 115.5(3) . . ?
C38 C18 C27 58.0(3) . . ?
C20 C19 C5 119.5(4) . . ?
C20 C19 C18 122.9(4) . . ?
C5 C19 C18 108.4(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 C29 120.9(4) . . ?
C21 C20 C29 108.5(4) . . ?
C7 C21 C20 119.9(4) . . ?
C7 C21 C22 122.5(4) . . ?
C20 C21 C22 109.0(4) . . ?
C21 C22 C30 104.6(4) . . ?
C21 C22 C31 129.6(4) . 2_765 ?
C30 C22 C31 123.0(4) . 2_765 ?
C21 C22 C23 116.8(3) . 2_765 ?
C30 C22 C23 115.4(3) . 2_765 ?
C31 C22 C23 58.8(3) 2_765 2_765 ?
C15 C23 C24 104.9(3) . . ?
C15 C23 C31 124.6(4) . . ?
C24 C23 C31 127.9(4) . . ?
C15 C23 C22 116.9(4) . 2_765 ?
C24 C23 C22 115.3(4) . 2_765 ?
C31 C23 C22 58.3(3) . 2_765 ?
C8 C24 C25 119.4(4) . . ?
C8 C24 C23 123.2(4) . . ?
C25 C24 C23 108.2(4) . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 C16 120.3(4) . . ?
C24 C25 C16 108.9(3) . . ?
C25 C26 C10 120.0(4) . . ?
C25 C26 C27 122.3(4) . . ?
C10 C26 C27 108.3(4) . . ?
C28 C27 C26 105.3(3) . . ?
C28 C27 C38 124.4(4) . . ?
C26 C27 C38 127.2(4) . . ?
C28 C27 C18 115.5(4) . . ?
C26 C27 C18 116.8(3) . . ?
C38 C27 C18 58.8(3) . . ?
C29 C28 C11 119.6(4) . . ?
C29 C28 C27 122.8(4) . . ?
C11 C28 C27 108.4(4) . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 C20 121.0(4) . . ?
C30 C29 C20 108.1(4) . . ?
C13 C30 C29 119.8(4) . . ?
C13 C30 C22 122.5(4) . . ?
C29 C30 C22 108.6(4) . . ?
C35 C31 C32 115.6(4) . . ?
C35 C31 C22 120.9(4) . 2_765 ?
C32 C31 C22 113.9(4) . 2_765 ?
C35 C31 C23 115.4(3) . . ?
C32 C31 C23 118.0(4) . . ?
C22 C31 C23 63.0(3) 2_765 . ?
O7 C32 O8 125.5(4) . . ?
O7 C32 C31 125.8(4) . . ?
O8 C32 C31 108.7(4) . . ?
O8 C33 C34 108.7(5) . . ?
O8 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O8 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 O6 126.3(4) . . ?
O5 C35 C31 124.7(5) . . ?
O6 C35 C31 108.9(4) . . ?
C37 C36 O6 109.3(4) . . ?
C37 C36 H36A 109.8 . . ?
O6 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
O6 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C38 C27 119.1(4) . . ?
C42 C38 C39 114.1(4) . . ?
C27 C38 C39 115.3(4) . . ?
C42 C38 C18 118.7(4) . . ?
C27 C38 C18 63.2(3) . . ?
C39 C38 C18 117.3(4) . . ?
O3 C39 O4 126.2(4) . . ?
O3 C39 C38 126.5(4) . . ?
O4 C39 C38 107.3(4) . . ?
O4 C40 C41 104.9(4) . . ?
O4 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O4 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 O2 124.7(5) . . ?
O1 C42 C38 126.1(4) . . ?
O2 C42 C38 109.1(4) . . ?
O2 C43 C44 110.5(5) . . ?
O2 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O2 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C53 114.2(3) . . ?
C46 C45 C2 119.2(3) . 2_765 ?
C53 C45 C2 114.8(4) . 2_765 ?
C46 C45 C1 118.2(4) . . ?
C53 C45 C1 118.0(3) . . ?
C2 C45 C1 63.0(3) 2_765 . ?
O9 C46 O10 125.7(4) . . ?
O9 C46 C45 125.8(4) . . ?
O10 C46 C45 108.4(3) . . ?
O10 C47 C48 107.4(4) . . ?
O10 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O10 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C52 C48 C49 116.3(7) . . ?
C52 C48 C47 120.2(7) . . ?
C49 C48 C47 123.5(5) . . ?
C48 C49 C50 120.0(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N1 C50 C49 123.1(8) . . ?
N1 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N1 C51 C52 123.8(7) . . ?
N1 C51 Ag1C 54.1(5) . 2_566 ?
C52 C51 Ag1C 165.9(8) . 2_566 ?
N1 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
Ag1C C51 H51 65.9 2_566 . ?
C48 C52 C51 118.9(8) . . ?
C48 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
O11 C53 O12 124.6(4) . . ?
O11 C53 C45 126.0(4) . . ?
O12 C53 C45 109.4(4) . . ?
O12 C54 C55 112.2(4) . . ?
O12 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
O12 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C59 118.8(5) . . ?
C56 C55 C54 121.6(5) . . ?
C59 C55 C54 119.6(5) . . ?
C55 C56 C57 118.3(6) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
N2 C57 C56 127.5(7) . . ?
N2 C57 H57 116.3 . . ?
C56 C57 H57 116.3 . . ?
N2 C58 C59 125.8(6) . . ?
N2 C58 H58 117.1 . . ?
C59 C58 H58 117.1 . . ?
C55 C59 C58 117.1(6) . . ?
C55 C59 H59 121.4 . . ?
C58 C59 H59 121.4 . . ?
F5A P1A F3A 91.2(6) . . ?
F5A P1A F6A 162.6(8) . . ?
F3A P1A F6A 94.7(6) . . ?
F5A P1A F2A 106.5(9) . . ?
F3A P1A F2A 97.7(6) . . ?
F6A P1A F2A 88.9(9) . . ?
F5A P1A F4A 87.5(8) . . ?
F3A P1A F4A 90.0(6) . . ?
F6A P1A F4A 76.2(8) . . ?
F2A P1A F4A 163.8(9) . . ?
F5A P1A F1A 87.6(5) . . ?
F3A P1A F1A 175.4(7) . . ?
F6A P1A F1A 85.3(6) . . ?
F2A P1A F1A 86.9(6) . . ?
F4A P1A F1A 85.5(6) . . ?
F3B P1B F2B 92.6(7) . . ?
F3B P1B F5B 92.2(7) . . ?
F2B P1B F5B 90.8(9) . . ?
F3B P1B F6B 90.2(7) . . ?
F2B P1B F6B 89.9(10) . . ?
F5B P1B F6B 177.5(7) . . ?
F3B P1B F1B 177.5(9) . . ?
F2B P1B F1B 88.4(7) . . ?
F5B P1B F1B 90.1(7) . . ?
F6B P1B F1B 87.6(7) . . ?
F3B P1B F4B 89.6(7) . . ?
F2B P1B F4B 169.4(11) . . ?
F5B P1B F4B 78.8(11) . . ?
F6B P1B F4B 100.5(12) . . ?
F1B P1B F4B 89.8(7) . . ?
N3 C60 C61 180.0 . . ?
C60 C61 H53A 109.5 . . ?
C60 C61 H53B 109.5 . . ?
H53A C61 H53B 109.5 . . ?
C60 C61 H53C 109.5 . . ?
H53A C61 H53C 109.5 . . ?
H53B C61 H53C 109.5 . . ?
N4 C62 C63 180.0 . . ?
C62 C63 H51A 109.5 . . ?
C62 C63 H51B 109.5 . . ?
H51A C63 H51B 109.5 . . ?
C62 C63 H51C 109.5 . . ?
H51A C63 H51C 109.5 . . ?
H51B C63 H51C 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
C12 C2 C3 C4 -136.7(4) . . . 2_765 ?
C45 C2 C3 C4 62.5(6) 2_765 . . 2_765 ?
C1 C2 C3 C4 -6.0(6) 2_765 . . 2_765 ?
C12 C2 C3 C14 10.5(5) . . . . ?
C45 C2 C3 C14 -150.3(4) 2_765 . . . ?
C1 C2 C3 C14 141.3(4) 2_765 . . . ?
C3 C4 C5 C6 0.8(6) 2_765 . . . ?
C17 C4 C5 C6 145.0(4) . . . . ?
C3 C4 C5 C19 -144.2(4) 2_765 . . . ?
C17 C4 C5 C19 0.1(5) . . . . ?
C19 C5 C6 C7 4.1(6) . . . . ?
C4 C5 C6 C7 -137.0(4) . . . . ?
C19 C5 C6 C1 147.8(4) . . . . ?
C4 C5 C6 C1 6.7(6) . . . . ?
C9 C1 C6 C5 -136.4(4) 2_765 . . . ?
C45 C1 C6 C5 60.7(6) . . . . ?
C2 C1 C6 C5 -7.2(6) 2_765 . . . ?
C9 C1 C6 C7 10.9(4) 2_765 . . . ?
C45 C1 C6 C7 -152.0(4) . . . . ?
C2 C1 C6 C7 140.0(4) 2_765 . . . ?
C5 C6 C7 C21 -3.8(6) . . . . ?
C1 C6 C7 C21 -151.9(4) . . . . ?
C5 C6 C7 C8 140.9(4) . . . 2_765 ?
C1 C6 C7 C8 -7.3(4) . . . 2_765 ?
C24 C8 C9 C10 -4.5(6) . . . . ?
C7 C8 C9 C10 140.5(4) 2_765 . . . ?
C24 C8 C9 C1 -151.5(4) . . . 2_765 ?
C7 C8 C9 C1 -6.5(4) 2_765 . . 2_765 ?
C8 C9 C10 C26 4.9(6) . . . . ?
C1 C9 C10 C26 147.1(4) 2_765 . . . ?
C8 C9 C10 C11 -135.7(4) . . . . ?
C1 C9 C10 C11 6.5(6) 2_765 . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C26 C10 C11 C12 -145.3(4) . . . . ?
C9 C10 C11 C28 145.2(4) . . . . ?
C26 C10 C11 C28 0.5(4) . . . . ?
C28 C11 C12 C13 -5.0(6) . . . . ?
C10 C11 C12 C13 136.9(4) . . . . ?
C28 C11 C12 C2 -147.1(4) . . . . ?
C10 C11 C12 C2 -5.2(6) . . . . ?
C3 C2 C12 C11 135.7(4) . . . . ?
C45 C2 C12 C11 -64.7(6) 2_765 . . . ?
C1 C2 C12 C11 5.1(5) 2_765 . . . ?
C3 C2 C12 C13 -10.1(4) . . . . ?
C45 C2 C12 C13 149.6(4) 2_765 . . . ?
C1 C2 C12 C13 -140.7(4) 2_765 . . . ?
C11 C12 C13 C30 4.9(6) . . . . ?
C2 C12 C13 C30 151.7(4) . . . . ?
C11 C12 C13 C14 -140.8(4) . . . . ?
C2 C12 C13 C14 6.1(4) . . . . ?
C4 C3 C14 C15 -2.9(7) 2_765 . . 2_765 ?
C2 C3 C14 C15 -151.0(4) . . . 2_765 ?
C4 C3 C14 C13 141.0(4) 2_765 . . . ?
C2 C3 C14 C13 -7.1(5) . . . . ?
C30 C13 C14 C15 -1.0(7) . . . 2_765 ?
C12 C13 C14 C15 144.1(4) . . . 2_765 ?
C30 C13 C14 C3 -144.5(4) . . . . ?
C12 C13 C14 C3 0.7(5) . . . . ?
C14 C15 C16 C17 4.1(7) 2_765 . . . ?
C23 C15 C16 C17 153.3(4) . . . . ?
C14 C15 C16 C25 -142.1(4) 2_765 . . . ?
C23 C15 C16 C25 7.1(5) . . . . ?
C15 C16 C17 C4 -4.9(6) . . . . ?
C25 C16 C17 C4 136.4(4) . . . . ?
C15 C16 C17 C18 -146.4(4) . . . . ?
C25 C16 C17 C18 -5.1(7) . . . . ?
C3 C4 C17 C16 4.7(6) 2_765 . . . ?
C5 C4 C17 C16 -139.8(4) . . . . ?
C3 C4 C17 C18 151.1(4) 2_765 . . . ?
C5 C4 C17 C18 6.6(4) . . . . ?
C16 C17 C18 C19 134.8(4) . . . . ?
C4 C17 C18 C19 -10.4(4) . . . . ?
C16 C17 C18 C38 -63.0(6) . . . . ?
C4 C17 C18 C38 151.9(4) . . . . ?
C16 C17 C18 C27 4.8(6) . . . . ?
C4 C17 C18 C27 -140.3(4) . . . . ?
C6 C5 C19 C20 -4.5(6) . . . . ?
C4 C5 C19 C20 141.1(4) . . . . ?
C6 C5 C19 C18 -152.3(4) . . . . ?
C4 C5 C19 C18 -6.7(4) . . . . ?
C17 C18 C19 C20 -136.0(4) . . . . ?
C38 C18 C19 C20 61.5(5) . . . . ?
C27 C18 C19 C20 -6.6(5) . . . . ?
C17 C18 C19 C5 10.4(4) . . . . ?
C38 C18 C19 C5 -152.1(4) . . . . ?
C27 C18 C19 C5 139.9(3) . . . . ?
C5 C19 C20 C21 4.4(6) . . . . ?
C18 C19 C20 C21 147.4(4) . . . . ?
C5 C19 C20 C29 -137.0(4) . . . . ?
C18 C19 C20 C29 5.9(6) . . . . ?
C6 C7 C21 C20 3.7(6) . . . . ?
C8 C7 C21 C20 -136.8(4) 2_765 . . . ?
C6 C7 C21 C22 147.7(4) . . . . ?
C8 C7 C21 C22 7.3(6) 2_765 . . . ?
C19 C20 C21 C7 -4.0(6) . . . . ?
C29 C20 C21 C7 141.6(4) . . . . ?
C19 C20 C21 C22 -152.5(4) . . . . ?
C29 C20 C21 C22 -6.8(5) . . . . ?
C7 C21 C22 C30 -136.6(4) . . . . ?
C20 C21 C22 C30 10.9(4) . . . . ?
C7 C21 C22 C31 62.7(6) . . . 2_765 ?
C20 C21 C22 C31 -149.9(4) . . . 2_765 ?
C7 C21 C22 C23 -7.7(6) . . . 2_765 ?
C20 C21 C22 C23 139.7(4) . . . 2_765 ?
C14 C15 C23 C24 137.3(4) 2_765 . . . ?
C16 C15 C23 C24 -11.2(5) . . . . ?
C14 C15 C23 C31 -60.1(7) 2_765 . . . ?
C16 C15 C23 C31 151.4(4) . . . . ?
C14 C15 C23 C22 8.3(6) 2_765 . . 2_765 ?
C16 C15 C23 C22 -140.2(4) . . . 2_765 ?
C9 C8 C24 C25 4.1(6) . . . . ?
C7 C8 C24 C25 -136.5(4) 2_765 . . . ?
C9 C8 C24 C23 146.8(4) . . . . ?
C7 C8 C24 C23 6.3(7) 2_765 . . . ?
C15 C23 C24 C8 -135.2(4) . . . . ?
C31 C23 C24 C8 63.0(7) . . . . ?
C22 C23 C24 C8 -5.3(6) 2_765 . . . ?
C15 C23 C24 C25 11.1(5) . . . . ?
C31 C23 C24 C25 -150.7(4) . . . . ?
C22 C23 C24 C25 141.0(4) 2_765 . . . ?
C8 C24 C25 C26 -4.0(6) . . . . ?
C23 C24 C25 C26 -151.8(4) . . . . ?
C8 C24 C25 C16 140.7(4) . . . . ?
C23 C24 C25 C16 -7.1(5) . . . . ?
C17 C16 C25 C26 -0.6(6) . . . . ?
C15 C16 C25 C26 144.8(4) . . . . ?
C17 C16 C25 C24 -145.4(4) . . . . ?
C15 C16 C25 C24 0.0(5) . . . . ?
C24 C25 C26 C10 4.4(6) . . . . ?
C16 C25 C26 C10 -136.3(4) . . . . ?
C24 C25 C26 C27 147.1(4) . . . . ?
C16 C25 C26 C27 6.4(6) . . . . ?
C9 C10 C26 C25 -4.9(6) . . . . ?
C11 C10 C26 C25 140.3(4) . . . . ?
C9 C10 C26 C27 -152.3(4) . . . . ?
C11 C10 C26 C27 -7.1(4) . . . . ?
C25 C26 C27 C28 -135.8(4) . . . . ?
C10 C26 C27 C28 10.6(4) . . . . ?
C25 C26 C27 C38 63.7(6) . . . . ?
C10 C26 C27 C38 -149.8(4) . . . . ?
C25 C26 C27 C18 -6.1(6) . . . . ?
C10 C26 C27 C18 140.3(4) . . . . ?
C19 C18 C27 C28 0.8(5) . . . . ?
C17 C18 C27 C28 125.2(4) . . . . ?
C38 C18 C27 C28 -116.2(4) . . . . ?
C19 C18 C27 C26 -123.9(4) . . . . ?
C17 C18 C27 C26 0.6(5) . . . . ?
C38 C18 C27 C26 119.1(5) . . . . ?
C19 C18 C27 C38 117.0(4) . . . . ?
C17 C18 C27 C38 -118.5(4) . . . . ?
C12 C11 C28 C29 4.6(6) . . . . ?
C10 C11 C28 C29 -141.5(4) . . . . ?
C12 C11 C28 C27 152.4(4) . . . . ?
C10 C11 C28 C27 6.2(4) . . . . ?
C26 C27 C28 C29 136.2(4) . . . . ?
C38 C27 C28 C29 -62.6(5) . . . . ?
C18 C27 C28 C29 5.8(5) . . . . ?
C26 C27 C28 C11 -10.3(4) . . . . ?
C38 C27 C28 C11 150.9(4) . . . . ?
C18 C27 C28 C11 -140.7(3) . . . . ?
C11 C28 C29 C30 -4.1(6) . . . . ?
C27 C28 C29 C30 -147.1(4) . . . . ?
C11 C28 C29 C20 136.0(4) . . . . ?
C27 C28 C29 C20 -7.0(6) . . . . ?
C19 C20 C29 C28 1.0(6) . . . . ?
C21 C20 C29 C28 -144.5(4) . . . . ?
C19 C20 C29 C30 145.2(4) . . . . ?
C21 C20 C29 C30 -0.2(5) . . . . ?
C12 C13 C30 C29 -4.4(6) . . . . ?
C14 C13 C30 C29 136.7(4) . . . . ?
C12 C13 C30 C22 -147.6(4) . . . . ?
C14 C13 C30 C22 -6.4(7) . . . . ?
C28 C29 C30 C13 4.1(6) . . . . ?
C20 C29 C30 C13 -140.6(4) . . . . ?
C28 C29 C30 C22 151.8(4) . . . . ?
C20 C29 C30 C22 7.2(5) . . . . ?
C21 C22 C30 C13 135.7(4) . . . . ?
C31 C22 C30 C13 -61.9(6) 2_765 . . . ?
C23 C22 C30 C13 6.0(6) 2_765 . . . ?
C21 C22 C30 C29 -11.0(4) . . . . ?
C31 C22 C30 C29 151.4(4) 2_765 . . . ?
C23 C22 C30 C29 -140.7(4) 2_765 . . . ?
C15 C23 C31 C35 -144.0(4) . . . . ?
C24 C23 C31 C35 14.4(7) . . . . ?
C22 C23 C31 C35 113.3(4) 2_765 . . . ?
C15 C23 C31 C32 -1.5(7) . . . . ?
C24 C23 C31 C32 157.0(4) . . . . ?
C22 C23 C31 C32 -104.1(4) 2_765 . . . ?
C15 C23 C31 C22 102.6(5) . . . 2_765 ?
C24 C23 C31 C22 -98.9(5) . . . 2_765 ?
C33 O8 C32 O7 4.1(8) . . . . ?
C33 O8 C32 C31 -174.2(4) . . . . ?
C35 C31 C32 O7 105.3(5) . . . . ?
C22 C31 C32 O7 -108.0(5) 2_765 . . . ?
C23 C31 C32 O7 -37.1(7) . . . . ?
C35 C31 C32 O8 -76.4(5) . . . . ?
C22 C31 C32 O8 70.3(5) 2_765 . . . ?
C23 C31 C32 O8 141.2(4) . . . . ?
C32 O8 C33 C34 87.8(7) . . . . ?
C36 O6 C35 O5 6.9(6) . . . . ?
C36 O6 C35 C31 -170.9(4) . . . . ?
C32 C31 C35 O5 167.5(4) . . . . ?
C22 C31 C35 O5 23.3(6) 2_765 . . . ?
C23 C31 C35 O5 -49.1(6) . . . . ?
C32 C31 C35 O6 -14.7(5) . . . . ?
C22 C31 C35 O6 -158.8(3) 2_765 . . . ?
C23 C31 C35 O6 128.8(4) . . . . ?
C35 O6 C36 C37 -138.4(5) . . . . ?
C28 C27 C38 C42 -149.1(4) . . . . ?
C26 C27 C38 C42 7.8(6) . . . . ?
C18 C27 C38 C42 109.5(4) . . . . ?
C28 C27 C38 C39 -7.9(6) . . . . ?
C26 C27 C38 C39 149.0(4) . . . . ?
C18 C27 C38 C39 -109.2(4) . . . . ?
C28 C27 C38 C18 101.3(4) . . . . ?
C26 C27 C38 C18 -101.7(4) . . . . ?
C19 C18 C38 C42 148.5(4) . . . . ?
C17 C18 C38 C42 -10.4(6) . . . . ?
C27 C18 C38 C42 -110.2(4) . . . . ?
C19 C18 C38 C27 -101.3(5) . . . . ?
C17 C18 C38 C27 99.8(4) . . . . ?
C19 C18 C38 C39 4.8(6) . . . . ?
C17 C18 C38 C39 -154.1(4) . . . . ?
C27 C18 C38 C39 106.1(4) . . . . ?
C40 O4 C39 O3 2.3(7) . . . . ?
C40 O4 C39 C38 -178.4(4) . . . . ?
C42 C38 C39 O3 -113.8(5) . . . . ?
C27 C38 C39 O3 103.0(5) . . . . ?
C18 C38 C39 O3 31.5(7) . . . . ?
C42 C38 C39 O4 67.0(5) . . . . ?
C27 C38 C39 O4 -76.2(5) . . . . ?
C18 C38 C39 O4 -147.7(4) . . . . ?
C39 O4 C40 C41 160.3(4) . . . . ?
C43 O2 C42 O1 10.8(6) . . . . ?
C43 O2 C42 C38 -171.9(4) . . . . ?
C27 C38 C42 O1 -12.3(6) . . . . ?
C39 C38 C42 O1 -154.0(4) . . . . ?
C18 C38 C42 O1 61.2(6) . . . . ?
C27 C38 C42 O2 170.5(3) . . . . ?
C39 C38 C42 O2 28.8(5) . . . . ?
C18 C38 C42 O2 -116.0(4) . . . . ?
C42 O2 C43 C44 84.7(5) . . . . ?
C9 C1 C45 C46 -10.8(6) 2_765 . . . ?
C6 C1 C45 C46 148.1(4) . . . . ?
C2 C1 C45 C46 -110.4(4) 2_765 . . . ?
C9 C1 C45 C53 -155.3(4) 2_765 . . . ?
C6 C1 C45 C53 3.6(6) . . . . ?
C2 C1 C45 C53 105.2(4) 2_765 . . . ?
C9 C1 C45 C2 99.6(5) 2_765 . . 2_765 ?
C6 C1 C45 C2 -101.5(5) . . . 2_765 ?
C47 O10 C46 O9 7.6(7) . . . . ?
C47 O10 C46 C45 -173.3(4) . . . . ?
C53 C45 C46 O9 -170.4(5) . . . . ?
C2 C45 C46 O9 -29.3(7) 2_765 . . . ?
C1 C45 C46 O9 43.9(7) . . . . ?
C53 C45 C46 O10 10.5(6) . . . . ?
C2 C45 C46 O10 151.6(4) 2_765 . . . ?
C1 C45 C46 O10 -135.2(4) . . . . ?
C46 O10 C47 C48 -152.9(5) . . . . ?
O10 C47 C48 C52 -162.2(6) . . . . ?
O10 C47 C48 C49 18.4(8) . . . . ?
C52 C48 C49 C50 2.7(10) . . . . ?
C47 C48 C49 C50 -177.8(6) . . . . ?
C51 N1 C50 C49 0.1(13) . . . . ?
Ag1C N1 C50 C49 151.7(8) 2_566 . . . ?
Ag1A N1 C50 C49 173.2(6) . . . . ?
Ag1B N1 C50 C49 177.5(6) 2_566 . . . ?
C48 C49 C50 N1 -1.2(11) . . . . ?
C50 N1 C51 C52 -0.6(16) . . . . ?
Ag1C N1 C51 C52 -163.0(10) 2_566 . . . ?
Ag1A N1 C51 C52 -174.2(8) . . . . ?
Ag1B N1 C51 C52 -177.9(8) 2_566 . . . ?
C50 N1 C51 Ag1C 162.4(9) . . . 2_566 ?
Ag1A N1 C51 Ag1C -11.1(3) . . . 2_566 ?
C49 C48 C52 C51 -3.1(12) . . . . ?
C47 C48 C52 C51 177.4(8) . . . . ?
N1 C51 C52 C48 2.2(17) . . . . ?
Ag1C C51 C52 C48 -75(4) 2_566 . . . ?
C54 O12 C53 O11 6.5(6) . . . . ?
C54 O12 C53 C45 -175.2(4) . . . . ?
C46 C45 C53 O11 -114.1(5) . . . . ?
C2 C45 C53 O11 103.0(5) 2_765 . . . ?
C1 C45 C53 O11 31.7(6) . . . . ?
C46 C45 C53 O12 67.6(5) . . . . ?
C2 C45 C53 O12 -75.3(4) 2_765 . . . ?
C1 C45 C53 O12 -146.6(4) . . . . ?
C53 O12 C54 C55 74.8(6) . . . . ?
O12 C54 C55 C56 -106.6(6) . . . . ?
O12 C54 C55 C59 75.3(6) . . . . ?
C59 C55 C56 C57 1.8(8) . . . . ?
C54 C55 C56 C57 -176.3(5) . . . . ?
C58 N2 C57 C56 -0.5(10) . . . . ?
Ag1A N2 C57 C56 170.0(5) 2_566 . . . ?
Ag1B N2 C57 C56 165.3(5) . . . . ?
Ag1C N2 C57 C56 -178.5(6) . . . . ?
C55 C56 C57 N2 -0.4(10) . . . . ?
C57 N2 C58 C59 -0.1(9) . . . . ?
Ag1A N2 C58 C59 -171.1(5) 2_566 . . . ?
Ag1B N2 C58 C59 -168.2(5) . . . . ?
Ag1C N2 C58 C59 176.8(5) . . . . ?
C56 C55 C59 C58 -2.2(8) . . . . ?
C54 C55 C59 C58 175.9(5) . . . . ?
N2 C58 C59 C55 1.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C61 H53A F6B 0.98 2.23 3.15(2) 156.7 2_666
C63 H51A O3 0.98 2.64 3.223(10) 118.1 1_455
C61 H53A F6B 0.98 2.23 3.15(2) 156.7 2_666

_refine_diff_density_max         1.515
_refine_diff_density_min         -1.028
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1417474'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#This is Compound 5 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C118 H64 Ag2 F3 N4 O30 P2, 2(C H1.5 N0.5)'
_chemical_formula_sum            'C120 H67 Ag2 F3 N5 O30 P2'
_chemical_formula_weight         2393.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0038 '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 0.0145 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0240 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.2293 2.1516 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1820 0.2009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0370 0.0231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0910(6)
_cell_length_b                   14.7707(9)
_cell_length_c                   16.9006(11)
_cell_angle_alpha                105.067(3)
_cell_angle_beta                 94.215(4)
_cell_angle_gamma                93.227(3)
_cell_volume                     2418.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      5.9
_cell_measurement_theta_max      38.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
__exptl_crystal_density_meas     ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1213
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.0333
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, beamline 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with Photon 100 CMOS detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            32870
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         38.640
_diffrn_reflns_theta_full        38.315
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8653
_reflns_number_gt                6518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex 2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
By refinement of the disordered, superimposed H2PO4 and PF6 anions, 
we obtained a ratio of 0.789(12):0.211(12) PO4:PF5. Because of 
coordination to Ag, one F (F6) of the PF6" is actually sharing a position
with one O (O16) of H2PO4. Similarly, the P atom is shared by both PF6
and H2PO4. The P was refined at full occupancy with an
anisotropic thermal parameter.  The H atoms of the H2PO4 group were not
identified. It was not possible to determine if the tetrahedral anion
H2PO4 might be partially F instead of O. In the final cycles of refinement,
the F6 grouping was assigned a fixed occupancy of 0.25 and the O4 grouping 
assigned an occupancy of 0.75. The F atoms were kept isotropic except for F6 
which was made anisotropic in order to use EADP and EXYZ with O16.
Distance restraints were used for the P-F distances of the PF6 group (1.57(2) Å).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+36.1713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8653
_refine_ls_number_parameters     760
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.2400
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.09962(8) 0.11367(6) 0.00644(5) 0.0523(3) Uani 1 1 d . . . . .
P1 P -0.0178(3) 0.0008(2) 0.18538(18) 0.0489(7) Uani 1 1 d D . . . .
O13 O -0.1161(18) -0.0533(11) 0.2120(10) 0.102(5) Uani 0.75 1 d . . P A 1
O14 O 0.1170(13) -0.0302(11) 0.2060(7) 0.080(4) Uani 0.75 1 d . . P A 1
O15 O -0.0059(15) 0.0985(7) 0.2434(6) 0.070(4) Uani 0.75 1 d . . P A 1
O16 O -0.0272(9) 0.0157(7) 0.1020(5) 0.081(3) Uani 0.75 1 d . . P A 1
F1 F 0.046(3) -0.0945(14) 0.1610(18) 0.062(7) Uiso 0.25 1 d D . P A 2
F2 F 0.117(2) 0.062(2) 0.2297(17) 0.072(8) Uiso 0.25 1 d D . P A 2
F3 F -0.093(3) 0.019(3) 0.2636(16) 0.087(10) Uiso 0.25 1 d D . P A 2
F4 F -0.160(2) -0.053(3) 0.153(3) 0.104(12) Uiso 0.25 1 d D . P A 2
F5 F -0.074(5) 0.099(2) 0.212(3) 0.133(19) Uiso 0.25 1 d D . P A 2
F6 F -0.0272(9) 0.0157(7) 0.1020(5) 0.081(3) Uani 0.25 1 d D . P A 2
O1 O 0.8004(7) 0.8799(4) 0.4626(4) 0.0370(15) Uani 1 1 d . . . . .
O2 O 0.8585(6) 0.9431(4) 0.5979(4) 0.0352(15) Uani 1 1 d . . . . .
O3 O 0.6170(7) 0.7665(5) 0.6620(4) 0.0417(16) Uani 1 1 d . . . . .
O4 O 0.5787(6) 0.8755(4) 0.5936(4) 0.0323(14) Uani 1 1 d . . . . .
O5 O 0.7617(7) 0.4480(4) 0.8154(4) 0.0394(16) Uani 1 1 d . . . . .
O6 O 0.8062(8) 0.2975(5) 0.7712(4) 0.0491(19) Uani 1 1 d . . . . .
O7 O 0.5317(6) 0.2817(4) 0.5746(4) 0.0350(15) Uani 1 1 d . . . . .
O8 O 0.5307(6) 0.2863(5) 0.7086(4) 0.0407(16) Uani 1 1 d . . . . .
O9 O 0.5277(6) 0.4776(5) 0.2582(4) 0.0415(16) Uani 1 1 d . . . . .
O10 O 0.5347(6) 0.3599(4) 0.1427(4) 0.0393(16) Uani 1 1 d . . . . .
O11 O 0.7823(7) 0.2554(4) 0.1411(4) 0.0402(16) Uani 1 1 d . . . . .
O12 O 0.6427(6) 0.1972(4) 0.2183(4) 0.0312(14) Uani 1 1 d . . . . .
N1 N 0.0776(8) 0.2113(6) 0.0377(5) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.2968(8) -0.0462(5) 0.0473(5) 0.0381(19) Uani 1 1 d . . . . .
N3 N 0.727(3) 0.5245(17) 0.0882(18) 0.087(8) Uani 0.5 1 d . . P . .
C1 C 0.6926(8) 0.5683(5) 0.5730(5) 0.0250(18) Uani 1 1 d . . . . .
C2 C 0.6739(8) 0.4679(6) 0.5625(5) 0.0238(18) Uani 1 1 d . . . . .
C3 C 0.7452(8) 0.4452(6) 0.6339(5) 0.0239(17) Uani 1 1 d . . . . .
C4 C 0.8271(8) 0.5323(5) 0.6783(5) 0.0249(18) Uani 1 1 d . . . . .
C5 C 0.7865(8) 0.6073(5) 0.6467(5) 0.0225(17) Uani 1 1 d . . . . .
C6 C 0.8765(8) 0.6842(5) 0.6506(5) 0.0225(17) Uani 1 1 d . . . . .
C7 C 0.8747(8) 0.7357(5) 0.5871(5) 0.0240(18) Uani 1 1 d . . . . .
C8 C 0.7720(8) 0.6931(5) 0.5064(5) 0.0253(18) Uani 1 1 d . . . . .
C9 C 0.6904(8) 0.6057(6) 0.5071(5) 0.0242(18) Uani 1 1 d . . . . .
C10 C 0.6810(7) 0.5438(6) 0.4248(5) 0.0239(18) Uani 1 1 d . . . . .
C11 C 0.6628(8) 0.4462(5) 0.4134(5) 0.0235(18) Uani 1 1 d . . . . .
C12 C 0.6655(8) 0.4094(5) 0.4826(5) 0.0254(18) Uani 1 1 d . . . . .
C13 C 0.7366(8) 0.3228(5) 0.4639(5) 0.0233(18) Uani 1 1 d . . . . .
C14 C 0.8148(8) 0.2979(5) 0.5250(5) 0.0241(18) Uani 1 1 d . . . . .
C15 C 0.8227(8) 0.3512(6) 0.6133(5) 0.0265(18) Uani 1 1 d . . . . .
C16 C 0.9666(8) 0.3624(5) 0.6428(5) 0.0232(17) Uani 1 1 d . . . . .
C17 C 1.0296(8) 0.4467(5) 0.6924(5) 0.0220(17) Uani 1 1 d . . . . .
C18 C 0.9577(8) 0.5325(5) 0.7103(5) 0.0223(17) Uani 1 1 d . . . . .
C19 C 0.7196(8) 0.3789(5) 0.3448(5) 0.0239(18) Uani 1 1 d . . . . .
C20 C 0.7777(8) 0.3091(5) 0.3839(5) 0.0255(18) Uani 1 1 d . . . . .
C21 C 0.9018(8) 0.2750(5) 0.3672(5) 0.0246(18) Uani 1 1 d . . . . .
C22 C 0.9841(8) 0.2498(5) 0.4293(5) 0.0237(18) Uani 1 1 d . . . . .
C23 C 0.9426(8) 0.2649(5) 0.5074(5) 0.0251(18) Uani 1 1 d . . . . .
C24 C 1.0371(8) 0.3041(5) 0.5815(5) 0.0239(18) Uani 1 1 d . . . . .
C25 C 1.1704(8) 0.3292(5) 0.5727(5) 0.0238(18) Uani 1 1 d . . . . .
C26 C 1.2328(8) 0.4158(5) 0.6244(5) 0.0229(17) Uani 1 1 d . . . . .
C27 C 1.1656(8) 0.4718(5) 0.6852(5) 0.0248(18) Uani 1 1 d . . . . .
C28 C 1.1871(8) 0.5772(5) 0.7082(5) 0.0248(18) Uani 1 1 d . . . . .
C29 C 1.0505(8) 0.6105(5) 0.7145(5) 0.0245(18) Uani 1 1 d . . . . .
C30 C 1.0110(8) 0.6831(5) 0.6823(5) 0.0224(17) Uani 1 1 d . . . . .
C31 C 0.7635(8) 0.7910(5) 0.5619(5) 0.0261(18) Uani 1 1 d . . . . .
C32 C 0.8081(8) 0.8755(6) 0.5322(6) 0.0289(19) Uani 1 1 d . . . . .
C33 C 0.8869(10) 1.0380(6) 0.5873(6) 0.040(2) Uani 1 1 d . . . . .
H33A H 0.8833 1.0355 0.5281 0.048 Uiso 1 1 calc R U . . .
H33B H 0.9769 1.0640 0.6133 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7840(14) 1.0980(8) 0.6273(8) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.6959 1.0739 0.5989 0.095 Uiso 1 1 calc R U . . .
H34B H 0.8033 1.1627 0.6243 0.095 Uiso 1 1 calc R U . . .
H34C H 0.7850 1.0970 0.6851 0.095 Uiso 1 1 calc R U . . .
C35 C 0.6461(8) 0.8090(6) 0.6123(5) 0.0286(19) Uani 1 1 d . . . . .
C36 C 0.4639(9) 0.9037(7) 0.6401(6) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.4935 0.9510 0.6926 0.043 Uiso 1 1 calc R U . . .
H36B H 0.4191 0.8484 0.6528 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3708(10) 0.9440(8) 0.5885(7) 0.051(3) Uani 1 1 d . . . . .
H37A H 0.4188 0.9941 0.5713 0.076 Uiso 1 1 calc R U . . .
H37B H 0.2980 0.9699 0.6205 0.076 Uiso 1 1 calc R U . . .
H37C H 0.3341 0.8946 0.5398 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7135(8) 0.3636(6) 0.6716(5) 0.0274(19) Uani 1 1 d . . . . .
C39 C 0.7610(8) 0.3769(6) 0.7618(6) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.8513(13) 0.2967(9) 0.8554(7) 0.070(4) Uani 1 1 d D . . . .
H40A H 0.9166 0.3510 0.8808 0.084 Uiso 1 1 calc R U . B 1
H40B H 0.8945 0.2382 0.8553 0.084 Uiso 1 1 calc R U . B 1
C41A C 0.724(3) 0.303(3) 0.906(2) 0.078(10) Uiso 0.5 1 d D . P C 1
H41A H 0.7501 0.3025 0.9625 0.117 Uiso 0.5 1 calc R U P C 1
H41B H 0.6817 0.3611 0.9053 0.117 Uiso 0.5 1 calc R U P C 1
H41C H 0.6598 0.2488 0.8799 0.117 Uiso 0.5 1 calc R U P C 1
C41B C 0.741(3) 0.267(2) 0.8990(19) 0.067(8) Uiso 0.5 1 d D . P C 2
H41D H 0.7755 0.2672 0.9549 0.100 Uiso 0.5 1 calc R U P C 2
H41E H 0.6709 0.3103 0.9017 0.100 Uiso 0.5 1 calc R U P C 2
H41F H 0.7049 0.2031 0.8692 0.100 Uiso 0.5 1 calc R U P C 2
C42 C 0.5807(9) 0.3059(6) 0.6434(6) 0.030(2) Uani 1 1 d . . . . .
C43 C 0.4051(11) 0.2259(8) 0.6906(7) 0.055(3) Uani 1 1 d . . . . .
H43A H 0.3462 0.2444 0.6490 0.066 Uiso 1 1 calc R U . D 1
H43B H 0.4239 0.1595 0.6680 0.066 Uiso 1 1 calc R U . D 1
C44A C 0.339(4) 0.235(3) 0.765(2) 0.076(10) Uiso 0.4 1 d . . P E 1
H44A H 0.2556 0.1950 0.7532 0.114 Uiso 0.4 1 calc R U P E 1
H44B H 0.3973 0.2162 0.8063 0.114 Uiso 0.4 1 calc R U P E 1
H44C H 0.3197 0.3009 0.7873 0.114 Uiso 0.4 1 calc R U P E 1
C44B C 0.401(2) 0.1758(17) 0.7570(14) 0.070(6) Uiso 0.6 1 d . . P E 2
H44D H 0.3186 0.1344 0.7476 0.105 Uiso 0.6 1 calc R U P E 2
H44E H 0.4780 0.1381 0.7562 0.105 Uiso 0.6 1 calc R U P E 2
H44F H 0.4033 0.2219 0.8106 0.105 Uiso 0.6 1 calc R U P E 2
C45 C 0.6863(8) 0.3618(6) 0.2527(5) 0.0247(18) Uani 1 1 d . . . . .
C46 C 0.5733(9) 0.4084(6) 0.2213(6) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.4346(10) 0.3987(7) 0.0964(6) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.4693 0.4065 0.0451 0.047 Uiso 1 1 calc R U . . .
H47B H 0.4135 0.4610 0.1296 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3100(10) 0.3314(6) 0.0760(6) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.2630(11) 0.2916(8) -0.0041(7) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.3087 0.3050 -0.0475 0.062 Uiso 1 1 calc R U . . .
C50 C 0.1472(11) 0.2312(9) -0.0216(7) 0.057(3) Uani 1 1 d . . . . .
H50 H 0.1162 0.2028 -0.0775 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1272(10) 0.2513(8) 0.1141(7) 0.049(3) Uani 1 1 d . . . . .
H51 H 0.0800 0.2385 0.1571 0.059 Uiso 1 1 calc R U . . .
C52 C 0.2418(10) 0.3099(7) 0.1361(6) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.2731 0.3351 0.1924 0.054 Uiso 1 1 calc R U . . .
C53 C 0.7110(8) 0.2662(6) 0.1959(5) 0.0276(19) Uani 1 1 d . . . . .
C54 C 0.6617(9) 0.1011(6) 0.1753(6) 0.035(2) Uani 1 1 d . . . . .
H54A H 0.6966 0.0676 0.2151 0.042 Uiso 1 1 calc R U . . .
H54B H 0.7278 0.1007 0.1348 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5316(10) 0.0513(6) 0.1315(5) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.4146(10) 0.0943(7) 0.1340(6) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.4118 0.1580 0.1642 0.048 Uiso 1 1 calc R U . . .
C57 C 0.3003(10) 0.0429(7) 0.0914(7) 0.045(3) Uani 1 1 d . . . . .
H57 H 0.2194 0.0731 0.0938 0.054 Uiso 1 1 calc R U . . .
C58 C 0.4114(10) -0.0879(6) 0.0462(6) 0.040(2) Uani 1 1 d . . . . .
H58 H 0.4108 -0.1517 0.0152 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5308(10) -0.0433(6) 0.0877(6) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.6095 -0.0759 0.0864 0.044 Uiso 1 1 calc R U . . .
C60 C 0.821(3) 0.4842(14) 0.0842(12) 0.045(5) Uani 0.5 1 d . . P . .
C61 C 0.939(2) 0.4388(12) 0.0805(10) 0.035(5) Uani 0.5 1 d . . P . .
H61A H 0.9819 0.4442 0.0316 0.052 Uiso 0.5 1 calc R U P . .
H61B H 0.9189 0.3723 0.0775 0.052 Uiso 0.5 1 calc R U P . .
H61C H 0.9992 0.4682 0.1299 0.052 Uiso 0.5 1 calc R U 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 N1 2.175(8) . ?
Ag1 N2 2.195(8) 2 ?
Ag1 F6 2.530(8) . ?
Ag1 O16 2.530(8) . ?
P1 O13 1.410(14) . ?
P1 F6 1.479(8) . ?
P1 O16 1.479(8) . ?
P1 O14 1.505(11) . ?
P1 O15 1.511(9) . ?
P1 F3 1.543(18) . ?
P1 F1 1.553(17) . ?
P1 F5 1.56(2) . ?
P1 F4 1.591(19) . ?
P1 F2 1.604(17) . ?
F3 F5 1.65(6) . ?
O1 C32 1.193(11) . ?
O2 C32 1.331(10) . ?
O2 C33 1.473(10) . ?
O3 C35 1.214(11) . ?
O4 C35 1.318(10) . ?
O4 C36 1.467(10) . ?
O5 C39 1.195(11) . ?
O6 C39 1.325(11) . ?
O6 C40 1.465(13) . ?
O7 C42 1.185(10) . ?
O8 C42 1.336(11) . ?
O8 C43 1.473(11) . ?
O9 C46 1.188(11) . ?
O10 C46 1.350(11) . ?
O10 C47 1.463(11) . ?
O11 C53 1.196(10) . ?
O12 C53 1.349(10) . ?
O12 C54 1.446(9) . ?
N1 C51 1.320(13) . ?
N1 C50 1.348(14) . ?
N2 C57 1.329(12) . ?
N2 C58 1.340(13) . ?
N2 Ag1 2.195(8) 2 ?
N3 C60 1.15(3) . ?
C1 C9 1.367(12) . ?
C1 C2 1.447(11) . ?
C1 C5 1.474(11) . ?
C2 C12 1.395(12) . ?
C2 C3 1.483(12) . ?
C3 C4 1.479(10) . ?
C3 C38 1.531(12) . ?
C3 C15 1.604(11) . ?
C4 C18 1.387(11) . ?
C4 C5 1.417(12) . ?
C5 C6 1.399(11) . ?
C6 C30 1.425(11) . ?
C6 C7 1.467(12) . ?
C7 C22 1.485(11) 2_766 ?
C7 C31 1.524(11) . ?
C7 C8 1.613(11) . ?
C8 C25 1.463(12) 2_766 ?
C8 C9 1.494(11) . ?
C8 C31 1.517(11) . ?
C9 C10 1.445(11) . ?
C10 C11 1.405(11) . ?
C10 C26 1.452(12) 2_766 ?
C11 C12 1.410(12) . ?
C11 C19 1.491(11) . ?
C12 C13 1.475(11) . ?
C13 C14 1.391(11) . ?
C13 C20 1.410(12) . ?
C14 C23 1.429(11) . ?
C14 C15 1.490(11) . ?
C15 C16 1.485(11) . ?
C15 C38 1.518(12) . ?
C16 C17 1.396(11) . ?
C16 C24 1.426(11) . ?
C17 C27 1.424(11) . ?
C17 C18 1.470(11) . ?
C18 C29 1.426(11) . ?
C19 C20 1.487(12) . ?
C19 C45 1.519(11) . ?
C19 C28 1.571(12) 2_766 ?
C20 C21 1.396(12) . ?
C21 C22 1.428(12) . ?
C21 C30 1.474(12) 2_766 ?
C22 C23 1.381(12) . ?
C22 C7 1.485(11) 2_766 ?
C23 C24 1.483(11) . ?
C24 C25 1.404(11) . ?
C25 C26 1.429(10) . ?
C25 C8 1.463(12) 2_766 ?
C26 C27 1.387(11) . ?
C26 C10 1.452(12) 2_766 ?
C27 C28 1.503(11) . ?
C28 C29 1.491(11) . ?
C28 C45 1.522(11) 2_766 ?
C28 C19 1.571(12) 2_766 ?
C29 C30 1.388(12) . ?
C30 C21 1.474(12) 2_766 ?
C31 C35 1.505(12) . ?
C31 C32 1.518(12) . ?
C33 C34 1.489(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.488(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C42 1.522(11) . ?
C38 C39 1.523(12) . ?
C40 C41B 1.485(18) . ?
C40 C41A 1.589(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C43 C44A 1.45(4) . ?
C43 C44B 1.50(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C46 1.499(12) . ?
C45 C28 1.522(11) 2_766 ?
C45 C53 1.532(11) . ?
C47 C48 1.518(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C52 1.360(14) . ?
C48 C49 1.366(14) . ?
C49 C50 1.394(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.371(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C54 C55 1.509(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.370(13) . ?
C55 C59 1.401(12) . ?
C56 C57 1.386(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.387(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.40(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N1 Ag1 N2 161.9(3) . 2 ?
N1 Ag1 F6 95.1(3) . . ?
N2 Ag1 F6 102.9(3) 2 . ?
N1 Ag1 O16 95.1(3) . . ?
N2 Ag1 O16 102.9(3) 2 . ?
O13 P1 O16 122.7(8) . . ?
O13 P1 O14 108.8(9) . . ?
O16 P1 O14 110.7(6) . . ?
O13 P1 O15 107.6(9) . . ?
O16 P1 O15 105.0(6) . . ?
O14 P1 O15 99.6(8) . . ?
F6 P1 F3 140.8(14) . . ?
F6 P1 F1 95.8(11) . . ?
F3 P1 F1 116.1(18) . . ?
F6 P1 F5 85(2) . . ?
F3 P1 F5 64(2) . . ?
F1 P1 F5 177(2) . . ?
F6 P1 F4 81.6(17) . . ?
F3 P1 F4 77(2) . . ?
F1 P1 F4 89.6(19) . . ?
F5 P1 F4 94(3) . . ?
F6 P1 F2 103.8(12) . . ?
F3 P1 F2 95.4(18) . . ?
F1 P1 F2 95.7(16) . . ?
F5 P1 F2 81(2) . . ?
F4 P1 F2 172(2) . . ?
P1 O16 Ag1 149.3(6) . . ?
P1 F3 F5 58.4(14) . . ?
P1 F5 F3 57.3(14) . . ?
P1 F6 Ag1 149.3(6) . . ?
C32 O2 C33 117.9(7) . . ?
C35 O4 C36 116.8(7) . . ?
C39 O6 C40 116.2(8) . . ?
C42 O8 C43 115.3(7) . . ?
C46 O10 C47 117.9(7) . . ?
C53 O12 C54 117.5(7) . . ?
C51 N1 C50 115.8(9) . . ?
C51 N1 Ag1 123.2(7) . . ?
C50 N1 Ag1 120.9(6) . . ?
C57 N2 C58 116.9(8) . . ?
C57 N2 Ag1 116.3(7) . 2 ?
C58 N2 Ag1 126.5(6) . 2 ?
C9 C1 C2 121.5(7) . . ?
C9 C1 C5 121.5(7) . . ?
C2 C1 C5 107.3(7) . . ?
C12 C2 C1 117.8(8) . . ?
C12 C2 C3 123.3(7) . . ?
C1 C2 C3 108.5(7) . . ?
C4 C3 C2 105.3(7) . . ?
C4 C3 C38 123.7(7) . . ?
C2 C3 C38 128.5(7) . . ?
C4 C3 C15 115.7(7) . . ?
C2 C3 C15 115.8(7) . . ?
C38 C3 C15 57.9(5) . . ?
C18 C4 C5 120.4(7) . . ?
C18 C4 C3 123.0(7) . . ?
C5 C4 C3 109.0(7) . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 C1 120.3(7) . . ?
C4 C5 C1 108.6(7) . . ?
C5 C6 C30 118.9(7) . . ?
C5 C6 C7 123.0(7) . . ?
C30 C6 C7 108.8(7) . . ?
C6 C7 C22 106.0(7) . 2_766 ?
C6 C7 C31 127.8(7) . . ?
C22 C7 C31 123.6(7) 2_766 . ?
C6 C7 C8 116.5(7) . . ?
C22 C7 C8 115.2(7) 2_766 . ?
C31 C7 C8 57.7(5) . . ?
C25 C8 C9 105.1(7) 2_766 . ?
C25 C8 C31 125.7(7) 2_766 . ?
C9 C8 C31 126.8(7) . . ?
C25 C8 C7 116.4(7) 2_766 . ?
C9 C8 C7 114.7(7) . . ?
C31 C8 C7 58.2(5) . . ?
C1 C9 C10 119.5(7) . . ?
C1 C9 C8 123.5(7) . . ?
C10 C9 C8 107.4(7) . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 C26 121.5(7) . 2_766 ?
C9 C10 C26 108.8(7) . 2_766 ?
C10 C11 C12 119.6(7) . . ?
C10 C11 C19 121.5(7) . . ?
C12 C11 C19 109.1(7) . . ?
C2 C12 C11 121.6(7) . . ?
C2 C12 C13 120.6(7) . . ?
C11 C12 C13 108.2(7) . . ?
C14 C13 C20 120.8(7) . . ?
C14 C13 C12 121.1(7) . . ?
C20 C13 C12 107.9(7) . . ?
C13 C14 C23 118.9(8) . . ?
C13 C14 C15 122.8(7) . . ?
C23 C14 C15 108.3(7) . . ?
C16 C15 C14 105.6(7) . . ?
C16 C15 C38 122.6(7) . . ?
C14 C15 C38 128.8(7) . . ?
C16 C15 C3 116.0(6) . . ?
C14 C15 C3 116.1(7) . . ?
C38 C15 C3 58.7(5) . . ?
C17 C16 C24 119.5(7) . . ?
C17 C16 C15 122.9(7) . . ?
C24 C16 C15 108.7(7) . . ?
C16 C17 C27 120.3(7) . . ?
C16 C17 C18 120.3(7) . . ?
C27 C17 C18 108.7(7) . . ?
C4 C18 C29 119.9(7) . . ?
C4 C18 C17 121.3(7) . . ?
C29 C18 C17 108.1(7) . . ?
C20 C19 C11 104.2(7) . . ?
C20 C19 C45 124.1(7) . . ?
C11 C19 C45 128.6(7) . . ?
C20 C19 C28 116.3(7) . 2_766 ?
C11 C19 C28 116.6(6) . 2_766 ?
C45 C19 C28 59.0(5) . 2_766 ?
C21 C20 C13 119.6(8) . . ?
C21 C20 C19 122.6(8) . . ?
C13 C20 C19 109.5(7) . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 C30 120.3(7) . 2_766 ?
C22 C21 C30 108.1(7) . 2_766 ?
C23 C22 C21 118.9(7) . . ?
C23 C22 C7 123.4(7) . 2_766 ?
C21 C22 C7 108.0(7) . 2_766 ?
C22 C23 C14 121.1(7) . . ?
C22 C23 C24 121.2(7) . . ?
C14 C23 C24 108.3(7) . . ?
C25 C24 C16 120.6(7) . . ?
C25 C24 C23 119.8(8) . . ?
C16 C24 C23 107.9(7) . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 C8 123.2(7) . 2_766 ?
C26 C25 C8 109.9(7) . 2_766 ?
C27 C26 C25 120.8(7) . . ?
C27 C26 C10 121.7(7) . 2_766 ?
C25 C26 C10 107.5(7) . 2_766 ?
C26 C27 C17 119.8(7) . . ?
C26 C27 C28 121.6(8) . . ?
C17 C27 C28 108.4(7) . . ?
C29 C28 C27 104.7(7) . . ?
C29 C28 C45 123.9(7) . 2_766 ?
C27 C28 C45 128.0(7) . 2_766 ?
C29 C28 C19 116.7(7) . 2_766 ?
C27 C28 C19 116.7(7) . 2_766 ?
C45 C28 C19 58.8(5) 2_766 2_766 ?
C30 C29 C18 119.6(7) . . ?
C30 C29 C28 122.1(8) . . ?
C18 C29 C28 109.1(7) . . ?
C29 C30 C6 120.8(7) . . ?
C29 C30 C21 121.2(7) . 2_766 ?
C6 C30 C21 108.0(7) . 2_766 ?
C35 C31 C8 118.3(7) . . ?
C35 C31 C32 112.3(7) . . ?
C8 C31 C32 119.0(7) . . ?
C35 C31 C7 119.7(7) . . ?
C8 C31 C7 64.1(5) . . ?
C32 C31 C7 115.7(7) . . ?
O1 C32 O2 126.3(8) . . ?
O1 C32 C31 126.1(8) . . ?
O2 C32 C31 107.6(8) . . ?
O2 C33 C34 107.5(8) . . ?
O2 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O2 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 O4 125.2(8) . . ?
O3 C35 C31 124.4(8) . . ?
O4 C35 C31 110.4(8) . . ?
O4 C36 C37 107.7(8) . . ?
O4 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O4 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C38 C42 118.8(7) . . ?
C15 C38 C39 115.2(7) . . ?
C42 C38 C39 114.7(7) . . ?
C15 C38 C3 63.5(6) . . ?
C42 C38 C3 117.9(7) . . ?
C39 C38 C3 117.5(7) . . ?
O5 C39 O6 125.1(9) . . ?
O5 C39 C38 125.9(8) . . ?
O6 C39 C38 109.0(8) . . ?
O6 C40 C41B 112.0(15) . . ?
O6 C40 C41A 107.2(15) . . ?
O6 C40 H40A 110.3 . . ?
C41A C40 H40A 110.3 . . ?
O6 C40 H40B 110.3 . . ?
C41A C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
O7 C42 O8 126.2(8) . . ?
O7 C42 C38 125.1(8) . . ?
O8 C42 C38 108.7(7) . . ?
C44A C43 O8 109.7(17) . . ?
O8 C43 C44B 106.4(12) . . ?
C44A C43 H43A 109.7 . . ?
O8 C43 H43A 109.7 . . ?
C44A C43 H43B 109.7 . . ?
O8 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44A H44A 109.5 . . ?
C43 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43 C44B H44D 109.5 . . ?
C43 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46 C45 C19 119.8(7) . . ?
C46 C45 C28 117.9(7) . 2_766 ?
C19 C45 C28 62.2(5) . 2_766 ?
C46 C45 C53 114.1(7) . . ?
C19 C45 C53 118.7(7) . . ?
C28 C45 C53 114.1(7) 2_766 . ?
O9 C46 O10 125.7(8) . . ?
O9 C46 C45 125.9(8) . . ?
O10 C46 C45 108.4(7) . . ?
O10 C47 C48 108.6(8) . . ?
O10 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O10 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C52 C48 C49 118.4(10) . . ?
C52 C48 C47 121.5(9) . . ?
C49 C48 C47 120.1(10) . . ?
C48 C49 C50 119.2(11) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
N1 C50 C49 122.6(10) . . ?
N1 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
N1 C51 C52 124.9(11) . . ?
N1 C51 H51 117.6 . . ?
C52 C51 H51 117.6 . . ?
C48 C52 C51 119.0(9) . . ?
C48 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
O11 C53 O12 125.8(8) . . ?
O11 C53 C45 124.6(8) . . ?
O12 C53 C45 109.5(7) . . ?
O12 C54 C55 110.4(7) . . ?
O12 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
O12 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C59 119.0(9) . . ?
C56 C55 C54 122.8(8) . . ?
C59 C55 C54 118.3(8) . . ?
C55 C56 C57 118.6(9) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
N2 C57 C56 124.0(10) . . ?
N2 C57 H57 118.0 . . ?
C56 C57 H57 118.0 . . ?
N2 C58 C59 123.6(9) . . ?
N2 C58 H58 118.2 . . ?
C59 C58 H58 118.2 . . ?
C58 C59 C55 117.8(9) . . ?
C58 C59 H59 121.1 . . ?
C55 C59 H59 121.1 . . ?
N3 C60 C61 178(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.135


# start Validation Reply Form
_vrf_PLAT412_5                   
;
PROBLEM: Short Intra XH3..XHn  H43B..H44E    1.66 Ang. 
RESPONSE: The C44 methyl group is disordered and the 
corresponding hydrogen atom positions were fixed by
torsion angles rather than being allowed to refine as
a rigid group. This method led to a short distance.
;

_vrf_PLAT201_5                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s)      1 Report 
RESPONSE: Two of the methyl groups (C41 and C44) suffered 
from large thermal motion and their positions were split. 
It was therefore reasonable to keep their displacement parameters
isotropic during the final cycles of refinement.
;

