# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1900593'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-26 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         ?
_chemical_formula_sum            'C129 H144 N6 O6'
_chemical_formula_weight         1874.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   19.6416(3)
_cell_length_b                   19.6416(3)
_cell_length_c                   23.8212(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7958.8(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      69.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I/mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65897
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         70.152
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10040
_reflns_number_gt                8337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0628P)²+5.7836P] 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_abs_structure_details 
;
 Flack x determined using 3254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10040
_refine_ls_number_parameters     651
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.100
_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
O1 O -0.31553(16) 0.35110(15) 0.13848(14) 0.0410(7) Uani 1 1 d . . . . .
O1' O -0.10884(17) -0.21761(16) 0.22838(15) 0.0449(8) Uani 1 1 d . . . . .
O2 O -0.44197(16) 0.07520(16) 0.11358(16) 0.0457(8) Uani 1 1 d . . . . .
N1 N -0.49995(18) 0.14699(19) 0.08960(16) 0.0325(8) Uani 1 1 d . . . . .
N2 N -0.43707(18) 0.28140(18) 0.09979(15) 0.0305(7) Uani 1 1 d . . . . .
C1 C -0.4977(2) 0.2146(2) 0.08439(18) 0.0308(9) Uani 1 1 d . . . . .
H1 H -0.5420 0.2151 0.0688 0.037 Uiso 1 1 calc R U . . .
C1' C 0.0000 -0.2925(3) 0.1667 0.0299(12) Uani 1 2 d S T P . .
H1' H 0.0000 -0.3409 0.1667 0.036 Uiso 1 2 calc R U P . .
C2 C -0.3658(2) 0.2863(2) 0.12196(18) 0.0289(8) Uani 1 1 d . . . . .
C2' C -0.0561(2) -0.2146(2) 0.19954(19) 0.0310(9) Uani 1 1 d . . . . .
C3 C -0.3649(2) 0.2144(2) 0.12219(17) 0.0262(8) Uani 1 1 d . . . . .
C3' C 0.0000 -0.1523(3) 0.1667 0.0299(12) Uani 1 2 d S T P . .
C4 C -0.4330(2) 0.1413(2) 0.11014(19) 0.0314(9) Uani 1 1 d . . . . .
C5 C -0.2902(2) 0.2159(2) 0.13507(17) 0.0263(8) Uani 1 1 d . . . . .
C5' C 0.0000 -0.0765(3) 0.1667 0.0274(11) Uani 1 2 d S T P . .
C6 C -0.2882(2) 0.1536(2) 0.16160(19) 0.0306(9) Uani 1 1 d . . . . .
H6 H -0.3359 0.1097 0.1742 0.037 Uiso 1 1 calc R U . . .
C6' C 0.0684(2) -0.0047(2) 0.1681(3) 0.0574(16) Uani 1 1 d . . . . .
H6' H 0.1173 -0.0035 0.1693 0.069 Uiso 1 1 calc R U . . .
C7 C -0.2174(2) 0.1548(2) 0.16999(19) 0.0313(9) Uani 1 1 d . . . . .
H7 H -0.2181 0.1114 0.1882 0.038 Uiso 1 1 calc R U . . .
C7' C 0.0683(2) 0.0656(2) 0.1677(3) 0.0542(15) Uani 1 1 d . . . . .
H7' H 0.1171 0.1134 0.1682 0.065 Uiso 1 1 calc R U . . .
C8 C -0.1463(2) 0.2170(2) 0.15265(18) 0.0273(8) Uani 1 1 d . . . . .
C8' C 0.0000 0.0688(3) 0.1667 0.0283(12) Uani 1 2 d S T P . .
C9 C -0.1484(2) 0.2799(2) 0.12689(19) 0.0319(9) Uani 1 1 d . . . . .
H9 H -0.1006 0.3239 0.1147 0.038 Uiso 1 1 calc R U . . .
C10 C -0.2181(2) 0.2796(2) 0.11860(18) 0.0305(9) Uani 1 1 d . . . . .
H10 H -0.2170 0.3238 0.1013 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0709(2) 0.2171(2) 0.16008(18) 0.0284(9) Uani 1 1 d . . . . .
C11' C 0.0000 0.1448(3) 0.1667 0.0299(12) Uani 1 2 d S T P . .
C12 C 0.0000 0.2877(3) 0.1667 0.0285(12) Uani 1 2 d S T P . .
H12 H 0.0000 0.3360 0.1667 0.034 Uiso 1 2 calc R U P . .
C12' C -0.0696(2) 0.1469(2) 0.16018(18) 0.0303(9) Uani 1 1 d . . . . .
H12' H -0.1176 0.0988 0.1557 0.036 Uiso 1 1 calc R U . . .
C13 C -0.4386(2) 0.3535(2) 0.0867(2) 0.0355(10) Uani 1 1 d . . . . .
C13' C -0.1017(2) -0.3523(2) 0.23460(19) 0.0331(9) Uani 1 1 d . . . . .
C14 C -0.4654(3) 0.3851(3) 0.1276(2) 0.0425(11) Uani 1 1 d . . . . .
C14' C -0.0906(3) -0.3471(3) 0.2923(2) 0.0430(11) Uani 1 1 d . . . . .
C15 C -0.4711(3) 0.4511(3) 0.1111(2) 0.0512(13) Uani 1 1 d . . . . .
H15 H -0.4905 0.4743 0.1368 0.061 Uiso 1 1 calc R U . . .
C15' C -0.1406(3) -0.4128(3) 0.3244(2) 0.0530(13) Uani 1 1 d . . . . .
H15' H -0.1351 -0.4111 0.3641 0.064 Uiso 1 1 calc R U . . .
C16 C -0.4490(4) 0.4817(3) 0.0585(3) 0.0595(14) Uani 1 1 d . . . . .
H16 H -0.4532 0.5263 0.0484 0.071 Uiso 1 1 calc R U . . .
C17 C -0.4207(3) 0.4504(3) 0.0196(2) 0.0525(13) Uani 1 1 d . . . . .
H17 H -0.4056 0.4734 -0.0166 0.063 Uiso 1 1 calc R U . . .
C18 C -0.4142(3) 0.3846(2) 0.0332(2) 0.0395(10) Uani 1 1 d . . . . .
C16' C -0.1975(3) -0.4798(3) 0.2988(3) 0.0599(16) Uani 1 1 d . . . . .
H16' H -0.2309 -0.5242 0.3211 0.072 Uiso 1 1 calc R U . . .
C17' C -0.2070(3) -0.4839(3) 0.2421(3) 0.0512(13) Uani 1 1 d . . . . .
H17' H -0.2462 -0.5316 0.2255 0.061 Uiso 1 1 calc R U . . .
C18' C -0.1602(2) -0.4193(2) 0.2074(2) 0.0403(11) Uani 1 1 d . . . . .
C19 C -0.4882(3) 0.3535(3) 0.1853(2) 0.0546(13) Uani 1 1 d . . . . .
H19 H -0.4698 0.3149 0.1915 0.066 Uiso 1 1 calc R U . . .
C19' C -0.0255(3) -0.2741(3) 0.3208(2) 0.0517(12) Uani 1 1 d . . . . .
H19' H -0.0042 -0.2307 0.2925 0.062 Uiso 1 1 calc R U . . .
C20 C -0.4515(4) 0.4163(4) 0.2303(3) 0.0715(17) Uani 1 1 d . . . . .
H20A H -0.4677 0.3919 0.2674 0.107 Uiso 1 1 calc R U . . .
H20B H -0.4690 0.4547 0.2252 0.107 Uiso 1 1 calc R U . . .
H20C H -0.3941 0.4429 0.2272 0.107 Uiso 1 1 calc R U . . .
C20' C 0.0414(5) -0.2879(5) 0.3375(4) 0.111(3) Uani 1 1 d . . . . .
H20D H 0.0884 -0.2374 0.3459 0.167 Uiso 1 1 calc R U . . .
H20E H 0.0527 -0.3136 0.3065 0.167 Uiso 1 1 calc R U . . .
H20F H 0.0262 -0.3216 0.3708 0.167 Uiso 1 1 calc R U . . .
C21 C -0.5787(4) 0.3090(4) 0.1913(3) 0.084(2) Uani 1 1 d . . . . .
H21A H -0.5935 0.2812 0.2273 0.127 Uiso 1 1 calc R U . . .
H21B H -0.6022 0.2710 0.1605 0.127 Uiso 1 1 calc R U . . .
H21C H -0.5976 0.3466 0.1897 0.127 Uiso 1 1 calc R U . . .
C22 C -0.3797(3) 0.3521(3) -0.0085(2) 0.0458(11) Uani 1 1 d . . . . .
H22 H -0.3971 0.2968 0.0029 0.055 Uiso 1 1 calc R U . . .
C23 C -0.2904(4) 0.3979(4) -0.0057(3) 0.080(2) Uani 1 1 d . . . . .
H23A H -0.2735 0.3993 0.0332 0.120 Uiso 1 1 calc R U . . .
H23B H -0.2690 0.3724 -0.0294 0.120 Uiso 1 1 calc R U . . .
H23C H -0.2711 0.4518 -0.0189 0.120 Uiso 1 1 calc R U . . .
C24 C -0.4061(5) 0.3497(5) -0.0677(3) 0.082(2) Uani 1 1 d . . . . .
H24A H -0.3814 0.3281 -0.0921 0.123 Uiso 1 1 calc R U . . .
H24B H -0.4634 0.3164 -0.0698 0.123 Uiso 1 1 calc R U . . .
H24C H -0.3909 0.4031 -0.0800 0.123 Uiso 1 1 calc R U . . .
C21' C -0.0525(6) -0.2471(5) 0.3701(4) 0.123(4) Uani 1 1 d . . . . .
H21D H -0.0074 -0.2016 0.3873 0.184 Uiso 1 1 calc R U . . .
H21E H -0.0770 -0.2898 0.3977 0.184 Uiso 1 1 calc R U . . .
H21F H -0.0909 -0.2322 0.3578 0.184 Uiso 1 1 calc R U . . .
C22' C -0.1732(3) -0.4250(3) 0.1450(2) 0.0503(12) Uani 1 1 d . . . . .
H22' H -0.1384 -0.3717 0.1286 0.060 Uiso 1 1 calc R U . . .
C23' C -0.2577(3) -0.4500(3) 0.1291(3) 0.0659(16) Uani 1 1 d . . . . .
H23D H -0.2627 -0.4514 0.0881 0.099 Uiso 1 1 calc R U . . .
H23E H -0.2716 -0.4123 0.1445 0.099 Uiso 1 1 calc R U . . .
H23F H -0.2932 -0.5024 0.1444 0.099 Uiso 1 1 calc R U . . .
C24' C -0.1489(3) -0.4814(3) 0.1193(3) 0.0724(18) Uani 1 1 d . . . . .
H24D H -0.1518 -0.4800 0.0783 0.109 Uiso 1 1 calc R U . . .
H24E H -0.1844 -0.5349 0.1327 0.109 Uiso 1 1 calc R U . . .
H24F H -0.0949 -0.4652 0.1306 0.109 Uiso 1 1 calc R U . . .
C25 C -0.5721(2) 0.0753(2) 0.0751(2) 0.0377(10) Uani 1 1 d . . . . .
C26 C -0.6358(2) 0.0501(3) 0.1113(2) 0.0463(12) Uani 1 1 d . . . . .
C27 C -0.7041(3) -0.0187(3) 0.0956(3) 0.0616(16) Uani 1 1 d . . . . .
H27 H -0.7496 -0.0378 0.1185 0.074 Uiso 1 1 calc R U . . .
C28 C -0.7071(3) -0.0589(3) 0.0484(3) 0.0688(18) Uani 1 1 d . . . . .
H28 H -0.7541 -0.1062 0.0394 0.083 Uiso 1 1 calc R U . . .
C29 C -0.6434(3) -0.0323(3) 0.0136(3) 0.0624(15) Uani 1 1 d . . . . .
H29 H -0.6465 -0.0612 -0.0192 0.075 Uiso 1 1 calc R U . . .
C30 C -0.5733(3) 0.0375(3) 0.0260(2) 0.0478(12) Uani 1 1 d . . . . .
C31 C -0.6317(3) 0.0935(3) 0.1652(2) 0.0526(13) Uani 1 1 d . . . . .
H31 H -0.5966 0.1509 0.1579 0.063 Uiso 1 1 calc R U . . .
C32 C -0.7107(3) 0.0816(4) 0.1849(3) 0.0756(19) Uani 1 1 d . . . . .
H32A H -0.7023 0.1178 0.2159 0.113 Uiso 1 1 calc R U . . .
H32B H -0.7438 0.0273 0.1977 0.113 Uiso 1 1 calc R U . . .
H32C H -0.7367 0.0922 0.1538 0.113 Uiso 1 1 calc R U . . .
C33 C -0.5941(3) 0.0705(4) 0.2113(3) 0.0681(16) Uani 1 1 d . . . . .
H33A H -0.5893 0.1007 0.2453 0.102 Uiso 1 1 calc R U . . .
H33B H -0.5418 0.0818 0.1992 0.102 Uiso 1 1 calc R U . . .
H33C H -0.6268 0.0143 0.2192 0.102 Uiso 1 1 calc R U . . .
C34 C -0.5050(3) 0.0696(3) -0.0152(2) 0.0525(13) Uani 1 1 d . . . . .
H34 H -0.4571 0.1084 0.0058 0.063 Uiso 1 1 calc R U . . .
C35 C -0.4880(4) 0.0083(4) -0.0383(4) 0.095(2) Uani 1 1 d . . . . .
H35A H -0.4784 -0.0185 -0.0072 0.143 Uiso 1 1 calc R U . . .
H35B H -0.4415 0.0335 -0.0624 0.143 Uiso 1 1 calc R U . . .
H35C H -0.5332 -0.0302 -0.0602 0.143 Uiso 1 1 calc R U . . .
C36 C -0.5169(4) 0.1140(5) -0.0624(3) 0.092(2) Uani 1 1 d . . . . .
H36A H -0.5234 0.1566 -0.0467 0.138 Uiso 1 1 calc R U . . .
H36B H -0.5641 0.0781 -0.0837 0.138 Uiso 1 1 calc R U . . .
H36C H -0.4711 0.1362 -0.0873 0.138 Uiso 1 1 calc R U . . .
C109 C 0.7589(5) 0.8690(5) 0.3271(4) 0.096(2) Uani 1 1 d D U . . .
C110 C 0.6901(4) 0.8404(4) 0.3541(3) 0.085(2) Uani 1 1 d D U . . .
H110 H 0.6789 0.8035 0.3835 0.101 Uiso 1 1 calc R U . . .
C111 C 0.6361(5) 0.8613(5) 0.3415(4) 0.093(2) Uani 1 1 d D U . . .
H111 H 0.5892 0.8403 0.3631 0.112 Uiso 1 1 calc R U . . .
C112 C 0.6470(6) 0.9110(5) 0.2994(4) 0.117(3) Uani 1 1 d D U . . .
H112 H 0.6083 0.9250 0.2906 0.140 Uiso 1 1 calc R U . . .
C113 C 0.7174(7) 0.9420(5) 0.2686(5) 0.139(4) Uani 1 1 d D U . . .
H113 H 0.7268 0.9765 0.2380 0.167 Uiso 1 1 calc R U . . .
C114 C 0.7738(6) 0.9210(6) 0.2839(4) 0.134(4) Uani 1 1 d D U . . .
H114 H 0.8223 0.9430 0.2642 0.160 Uiso 1 1 calc R U . . .
C115 C 0.8207(7) 0.8484(9) 0.3432(6) 0.183(7) Uani 1 1 d . . . . .
H11A H 0.7952 0.7948 0.3582 0.275 Uiso 1 1 calc R U . . .
H11B H 0.8554 0.8853 0.3719 0.275 Uiso 1 1 calc R U . . .
H11C H 0.8518 0.8518 0.3101 0.275 Uiso 1 1 calc R U . . .
C123 C -0.8737(6) 0.0000 0.3333 0.095(3) Uani 1 2 d DS TU P . .
C124 C -0.8109(6) 0.0550(5) 0.3625(4) 0.118(3) Uani 1 1 d D U . . .
H124 H -0.8165 0.0925 0.3841 0.142 Uiso 1 1 calc R U . . .
C125 C -0.7396(8) 0.0582(8) 0.3619(5) 0.174(5) Uani 1 1 d D U . . .
H125 H -0.6945 0.0985 0.3803 0.209 Uiso 1 1 calc R U . . .
C126 C -0.7382(10) 0.0000 0.3333 0.158(6) Uani 1 2 d DS TU P . .
H126 H -0.6898 0.0000 0.3333 0.189 Uiso 1 2 calc R U P . .
C129 C -0.9500(9) 0.0000 0.3333 0.239(14) Uani 1 2 d S T P . .
H12D H -0.9885 -0.0436 0.3102 0.287 Uiso 0.5 1 calc R U P A -1
H12E H -0.9698 -0.0062 0.3719 0.287 Uiso 0.5 1 calc R U P A -1
H12F H -0.9417 0.0498 0.3179 0.287 Uiso 0.5 1 calc R U P A -1
N1' N -0.04923(18) -0.28549(18) 0.19967(15) 0.0309(7) 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
O1 C2 1.222(5) . ?
O1' C2' 1.219(5) . ?
O2 C4 1.222(5) . ?
N1 C1 1.312(5) . ?
N1 C25 1.455(5) . ?
N1 C4 1.459(5) . ?
N2 C1 1.308(5) . ?
N2 C2 1.454(5) . ?
N2 C13 1.465(5) . ?
C1 H1 0.9500 . ?
C1' N1' 1.306(4) 6 ?
C1' N1' 1.306(4) . ?
C1' H1' 0.9500 . ?
C2 C3 1.421(5) . ?
C2' C3' 1.405(5) . ?
C2' N1' 1.465(5) . ?
C3 C4 1.419(5) . ?
C3 C5 1.484(5) . ?
C3' C2' 1.405(5) 6 ?
C3' C5' 1.488(7) . ?
C5 C6 1.396(5) . ?
C5 C10 1.397(5) . ?
C5' C6' 1.378(5) 6 ?
C5' C6' 1.379(5) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C6' C7' 1.383(6) . ?
C6' H6' 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C7' C8' 1.374(5) . ?
C7' H7' 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C11 1.490(5) . ?
C8' C7' 1.374(5) 6 ?
C8' C11' 1.492(7) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12' 1.392(5) . ?
C11 C12 1.399(4) . ?
C11' C12' 1.396(4) . ?
C11' C12' 1.396(5) 6 ?
C12 C11 1.399(4) 6 ?
C12 H12 0.9500 . ?
C12' H12' 0.9500 . ?
C13 C18 1.390(7) . ?
C13 C14 1.394(6) . ?
C13' C14' 1.387(7) . ?
C13' C18' 1.399(6) . ?
C13' N1' 1.457(5) . ?
C14 C15 1.411(6) . ?
C14 C19 1.482(7) . ?
C14' C15' 1.395(7) . ?
C14' C19' 1.524(7) . ?
C15 C16 1.364(8) . ?
C15 H15 0.9500 . ?
C15' C16' 1.372(8) . ?
C15' H15' 0.9500 . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.513(7) . ?
C16' C17' 1.361(8) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.404(6) . ?
C17' H17' 0.9500 . ?
C18' C22' 1.505(7) . ?
C19 C20 1.517(8) . ?
C19 C21 1.546(9) . ?
C19 H19 1.0000 . ?
C19' C21' 1.492(9) . ?
C19' C20' 1.521(9) . ?
C19' H19' 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.494(8) . ?
C22 C23 1.520(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23' 1.525(7) . ?
C22' C24' 1.534(8) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 C30 1.378(7) . ?
C25 C26 1.392(7) . ?
C26 C27 1.397(7) . ?
C26 C31 1.521(8) . ?
C27 C28 1.360(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(7) . ?
C29 H29 0.9500 . ?
C30 C34 1.522(8) . ?
C31 C33 1.512(8) . ?
C31 C32 1.524(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.506(8) . ?
C34 C36 1.511(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C109 C110 1.339(9) . ?
C109 C114 1.375(11) . ?
C109 C115 1.509(14) . ?
C110 C111 1.349(9) . ?
C110 H110 0.9500 . ?
C111 C112 1.341(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.407(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.408(11) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C123 C124 1.355(10) . ?
C123 C124 1.355(10) 5 ?
C123 C129 1.500(19) . ?
C124 C125 1.370(12) . ?
C124 H124 0.9500 . ?
C125 C126 1.341(12) . ?
C125 H125 0.9500 . ?
C126 C125 1.341(12) 5 ?
C126 H126 0.9500 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 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
C1 N1 C25 118.7(3) . . ?
C1 N1 C4 122.3(3) . . ?
C25 N1 C4 119.0(3) . . ?
C1 N2 C2 122.1(3) . . ?
C1 N2 C13 117.4(3) . . ?
C2 N2 C13 119.9(3) . . ?
N2 C1 N1 122.8(3) . . ?
N2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1' C1' N1' 123.2(5) 6 . ?
N1' C1' H1' 118.4 6 . ?
N1' C1' H1' 118.4 . . ?
O1 C2 C3 128.9(3) . . ?
O1 C2 N2 115.8(3) . . ?
C3 C2 N2 115.2(3) . . ?
O1' C2' C3' 129.3(4) . . ?
O1' C2' N1' 115.6(3) . . ?
C3' C2' N1' 115.1(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 C5 119.0(3) . . ?
C2 C3 C5 119.0(3) . . ?
C2' C3' C2' 122.9(5) 6 . ?
C2' C3' C5' 118.5(2) 6 . ?
C2' C3' C5' 118.6(2) . . ?
O2 C4 C3 128.6(3) . . ?
O2 C4 N1 116.5(3) . . ?
C3 C4 N1 114.9(3) . . ?
C6 C5 C10 116.9(3) . . ?
C6 C5 C3 122.4(3) . . ?
C10 C5 C3 120.6(3) . . ?
C6' C5' C6' 115.2(5) 6 . ?
C6' C5' C3' 122.4(3) 6 . ?
C6' C5' C3' 122.4(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5' C6' C7' 122.3(4) . . ?
C5' C6' H6' 118.9 . . ?
C7' C6' H6' 118.9 . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C8' C7' C6' 122.4(4) . . ?
C8' C7' H7' 118.8 . . ?
C6' C7' H7' 118.8 . . ?
C7 C8 C9 116.7(3) . . ?
C7 C8 C11 122.0(3) . . ?
C9 C8 C11 121.3(3) . . ?
C7' C8' C7' 115.4(5) 6 . ?
C7' C8' C11' 122.3(3) 6 . ?
C7' C8' C11' 122.3(3) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C12' C11 C12 118.6(3) . . ?
C12' C11 C8 120.7(3) . . ?
C12 C11 C8 120.7(3) . . ?
C12' C11' C12' 117.5(5) . 6 ?
C12' C11' C8' 121.3(2) . . ?
C12' C11' C8' 121.3(2) 6 . ?
C11 C12 C11 120.9(5) 6 . ?
C11 C12 H12 119.6 6 . ?
C11 C12 H12 119.6 . . ?
C11 C12' C11' 122.2(3) . . ?
C11 C12' H12' 118.9 . . ?
C11' C12' H12' 118.9 . . ?
C18 C13 C14 124.7(4) . . ?
C18 C13 N2 116.9(4) . . ?
C14 C13 N2 118.4(4) . . ?
C14' C13' C18' 123.5(4) . . ?
C14' C13' N1' 119.0(4) . . ?
C18' C13' N1' 117.5(4) . . ?
C13 C14 C15 115.8(5) . . ?
C13 C14 C19 124.3(4) . . ?
C15 C14 C19 119.9(4) . . ?
C13' C14' C15' 117.6(5) . . ?
C13' C14' C19' 122.5(4) . . ?
C15' C14' C19' 119.8(5) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16' C15' C14' 120.1(5) . . ?
C16' C15' H15' 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C15 C16 C17 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 116.7(4) . . ?
C13 C18 C22 123.0(4) . . ?
C17 C18 C22 120.3(5) . . ?
C17' C16' C15' 121.4(5) . . ?
C17' C16' H16' 119.3 . . ?
C15' C16' H16' 119.3 . . ?
C16' C17' C18' 121.4(5) . . ?
C16' C17' H17' 119.3 . . ?
C18' C17' H17' 119.3 . . ?
C13' C18' C17' 115.9(5) . . ?
C13' C18' C22' 123.8(4) . . ?
C17' C18' C22' 120.2(4) . . ?
C14 C19 C20 113.1(5) . . ?
C14 C19 C21 110.0(5) . . ?
C20 C19 C21 109.8(5) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C21' C19' C20' 110.5(7) . . ?
C21' C19' C14' 113.9(5) . . ?
C20' C19' C14' 110.0(5) . . ?
C21' C19' H19' 107.4 . . ?
C20' C19' H19' 107.4 . . ?
C14' C19' H19' 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 114.2(4) . . ?
C24 C22 C23 109.9(5) . . ?
C18 C22 C23 110.4(4) . . ?
C24 C22 H22 107.3 . . ?
C18 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18' C22' C23' 112.7(5) . . ?
C18' C22' C24' 110.2(5) . . ?
C23' C22' C24' 110.5(4) . . ?
C18' C22' H22' 107.7 . . ?
C23' C22' H22' 107.7 . . ?
C24' C22' H22' 107.7 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30 C25 C26 124.3(4) . . ?
C30 C25 N1 118.0(4) . . ?
C26 C25 N1 117.6(4) . . ?
C25 C26 C27 115.9(5) . . ?
C25 C26 C31 122.6(4) . . ?
C27 C26 C31 121.6(5) . . ?
C28 C27 C26 121.6(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 116.6(5) . . ?
C25 C30 C34 123.3(4) . . ?
C29 C30 C34 120.0(5) . . ?
C33 C31 C26 110.1(4) . . ?
C33 C31 C32 110.1(5) . . ?
C26 C31 C32 114.2(5) . . ?
C33 C31 H31 107.4 . . ?
C26 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 110.5(6) . . ?
C35 C34 C30 113.9(5) . . ?
C36 C34 C30 111.1(5) . . ?
C35 C34 H34 107.0 . . ?
C36 C34 H34 107.0 . . ?
C30 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C110 C109 C114 117.8(9) . . ?
C110 C109 C115 122.9(10) . . ?
C114 C109 C115 119.3(10) . . ?
C109 C110 C111 123.2(9) . . ?
C109 C110 H110 118.4 . . ?
C111 C110 H110 118.4 . . ?
C112 C111 C110 121.6(9) . . ?
C112 C111 H111 119.2 . . ?
C110 C111 H111 119.2 . . ?
C111 C112 C113 118.0(10) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 H112 121.0 . . ?
C112 C113 C114 119.1(10) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C109 C114 C113 120.3(10) . . ?
C109 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C109 C115 H11A 109.5 . . ?
C109 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C109 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C124 C123 C124 118.5(13) . 5 ?
C124 C123 C129 120.7(7) . . ?
C124 C123 C129 120.8(7) 5 . ?
C123 C124 C125 122.2(12) . . ?
C123 C124 H124 118.9 . . ?
C125 C124 H124 118.9 . . ?
C126 C125 C124 115.0(16) . . ?
C126 C125 H125 122.5 . . ?
C124 C125 H125 122.5 . . ?
C125 C126 C125 127(2) 5 . ?
C125 C126 H126 116.5 5 . ?
C125 C126 H126 116.5 . . ?
C123 C129 H12D 109.5 . . ?
C123 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C123 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C1' N1' C13' 118.4(3) . . ?
C1' N1' C2' 121.6(3) . . ?
C13' N1' C2' 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 2.5(7) . . . . ?
C13 N2 C1 N1 174.0(4) . . . . ?
C25 N1 C1 N2 175.6(4) . . . . ?
C4 N1 C1 N2 -3.6(7) . . . . ?
C1 N2 C2 O1 -175.1(4) . . . . ?
C13 N2 C2 O1 13.6(6) . . . . ?
C1 N2 C2 C3 4.0(6) . . . . ?
C13 N2 C2 C3 -167.4(4) . . . . ?
O1 C2 C3 C4 169.3(4) . . . . ?
N2 C2 C3 C4 -9.6(6) . . . . ?
O1 C2 C3 C5 -11.1(7) . . . . ?
N2 C2 C3 C5 170.0(3) . . . . ?
O1' C2' C3' C2' -177.7(5) . . . 6 ?
N1' C2' C3' C2' 3.3(2) . . . 6 ?
O1' C2' C3' C5' 2.3(5) . . . . ?
N1' C2' C3' C5' -176.7(2) . . . . ?
C2 C3 C4 O2 -173.1(5) . . . . ?
C5 C3 C4 O2 7.4(7) . . . . ?
C2 C3 C4 N1 8.6(6) . . . . ?
C5 C3 C4 N1 -170.9(4) . . . . ?
C1 N1 C4 O2 179.5(4) . . . . ?
C25 N1 C4 O2 0.4(6) . . . . ?
C1 N1 C4 C3 -2.0(6) . . . . ?
C25 N1 C4 C3 178.9(4) . . . . ?
C4 C3 C5 C6 -31.3(6) . . . . ?
C2 C3 C5 C6 149.1(4) . . . . ?
C4 C3 C5 C10 145.9(4) . . . . ?
C2 C3 C5 C10 -33.7(6) . . . . ?
C2' C3' C5' C6' 139.0(4) 6 . . 6 ?
C2' C3' C5' C6' -41.0(4) . . . 6 ?
C2' C3' C5' C6' -41.0(4) 6 . . . ?
C2' C3' C5' C6' 139.0(4) . . . . ?
C10 C5 C6 C7 -1.3(6) . . . . ?
C3 C5 C6 C7 176.0(4) . . . . ?
C6' C5' C6' C7' -0.4(4) 6 . . . ?
C3' C5' C6' C7' 179.6(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C5' C6' C7' C8' 0.8(9) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 C11 -178.1(4) . . . . ?
C6' C7' C8' C7' -0.4(4) . . . 6 ?
C6' C7' C8' C11' 179.6(4) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C11 C8 C9 C10 178.5(4) . . . . ?
C8 C9 C10 C5 -0.7(7) . . . . ?
C6 C5 C10 C9 1.7(6) . . . . ?
C3 C5 C10 C9 -175.7(4) . . . . ?
C7 C8 C11 C12' 29.4(6) . . . . ?
C9 C8 C11 C12' -149.6(4) . . . . ?
C7 C8 C11 C12 -151.1(4) . . . . ?
C9 C8 C11 C12 29.9(6) . . . . ?
C7' C8' C11' C12' -6.2(4) 6 . . . ?
C7' C8' C11' C12' 173.8(4) . . . . ?
C7' C8' C11' C12' 173.8(4) 6 . . 6 ?
C7' C8' C11' C12' -6.2(4) . . . 6 ?
C12' C11 C12 C11 0.0(3) . . . 6 ?
C8 C11 C12 C11 -179.5(4) . . . 6 ?
C12 C11 C12' C11' 0.1(6) . . . . ?
C8 C11 C12' C11' 179.6(3) . . . . ?
C12' C11' C12' C11 0.0(3) 6 . . . ?
C8' C11' C12' C11 180.0(3) . . . . ?
C1 N2 C13 C18 -84.0(5) . . . . ?
C2 N2 C13 C18 87.8(5) . . . . ?
C1 N2 C13 C14 94.9(5) . . . . ?
C2 N2 C13 C14 -93.4(5) . . . . ?
C18 C13 C14 C15 3.3(7) . . . . ?
N2 C13 C14 C15 -175.4(4) . . . . ?
C18 C13 C14 C19 -177.3(5) . . . . ?
N2 C13 C14 C19 3.9(7) . . . . ?
C18' C13' C14' C15' 0.5(6) . . . . ?
N1' C13' C14' C15' -178.4(4) . . . . ?
C18' C13' C14' C19' 178.8(4) . . . . ?
N1' C13' C14' C19' -0.1(6) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C19 C14 C15 C16 178.7(5) . . . . ?
C13' C14' C15' C16' 0.8(7) . . . . ?
C19' C14' C15' C16' -177.6(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C14 C13 C18 C17 -2.9(7) . . . . ?
N2 C13 C18 C17 175.9(4) . . . . ?
C14 C13 C18 C22 175.2(4) . . . . ?
N2 C13 C18 C22 -6.0(6) . . . . ?
C16 C17 C18 C13 1.0(7) . . . . ?
C16 C17 C18 C22 -177.2(5) . . . . ?
C14' C15' C16' C17' -0.3(8) . . . . ?
C15' C16' C17' C18' -1.5(8) . . . . ?
C14' C13' C18' C17' -2.2(6) . . . . ?
N1' C13' C18' C17' 176.8(4) . . . . ?
C14' C13' C18' C22' 179.3(4) . . . . ?
N1' C13' C18' C22' -1.7(6) . . . . ?
C16' C17' C18' C13' 2.7(7) . . . . ?
C16' C17' C18' C22' -178.8(4) . . . . ?
C13 C14 C19 C20 131.6(5) . . . . ?
C15 C14 C19 C20 -49.0(7) . . . . ?
C13 C14 C19 C21 -105.2(5) . . . . ?
C15 C14 C19 C21 74.1(6) . . . . ?
C13' C14' C19' C21' 132.2(6) . . . . ?
C15' C14' C19' C21' -49.5(7) . . . . ?
C13' C14' C19' C20' -103.1(6) . . . . ?
C15' C14' C19' C20' 75.2(7) . . . . ?
C13 C18 C22 C24 140.3(5) . . . . ?
C17 C18 C22 C24 -41.7(7) . . . . ?
C13 C18 C22 C23 -95.2(6) . . . . ?
C17 C18 C22 C23 82.8(6) . . . . ?
C13' C18' C22' C23' -126.3(5) . . . . ?
C17' C18' C22' C23' 55.3(6) . . . . ?
C13' C18' C22' C24' 109.7(5) . . . . ?
C17' C18' C22' C24' -68.7(5) . . . . ?
C1 N1 C25 C30 106.7(5) . . . . ?
C4 N1 C25 C30 -74.1(5) . . . . ?
C1 N1 C25 C26 -72.4(5) . . . . ?
C4 N1 C25 C26 106.9(5) . . . . ?
C30 C25 C26 C27 0.6(7) . . . . ?
N1 C25 C26 C27 179.5(4) . . . . ?
C30 C25 C26 C31 179.7(4) . . . . ?
N1 C25 C26 C31 -1.4(6) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C31 C26 C27 C28 -177.8(5) . . . . ?
C26 C27 C28 C29 -1.5(9) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C26 C25 C30 C29 -2.1(7) . . . . ?
N1 C25 C30 C29 179.0(4) . . . . ?
C26 C25 C30 C34 175.0(4) . . . . ?
N1 C25 C30 C34 -3.9(7) . . . . ?
C28 C29 C30 C25 1.8(8) . . . . ?
C28 C29 C30 C34 -175.4(5) . . . . ?
C25 C26 C31 C33 -81.7(6) . . . . ?
C27 C26 C31 C33 97.3(6) . . . . ?
C25 C26 C31 C32 154.0(5) . . . . ?
C27 C26 C31 C32 -27.0(7) . . . . ?
C25 C30 C34 C35 137.9(6) . . . . ?
C29 C30 C34 C35 -45.1(7) . . . . ?
C25 C30 C34 C36 -96.4(6) . . . . ?
C29 C30 C34 C36 80.5(7) . . . . ?
C114 C109 C110 C111 -1.3(11) . . . . ?
C115 C109 C110 C111 176.8(8) . . . . ?
C109 C110 C111 C112 2.1(12) . . . . ?
C110 C111 C112 C113 -0.7(12) . . . . ?
C111 C112 C113 C114 -1.3(13) . . . . ?
C110 C109 C114 C113 -0.9(13) . . . . ?
C115 C109 C114 C113 -179.0(9) . . . . ?
C112 C113 C114 C109 2.1(14) . . . . ?
C124 C123 C124 C125 2.2(8) 5 . . . ?
C129 C123 C124 C125 -177.8(8) . . . . ?
C123 C124 C125 C126 -4.1(16) . . . . ?
C124 C125 C126 C125 2.0(8) . . . 5 ?
N1' C1' N1' C13' 179.8(4) 6 . . . ?
N1' C1' N1' C2' 3.8(3) 6 . . . ?
C14' C13' N1' C1' 111.0(4) . . . . ?
C18' C13' N1' C1' -68.0(4) . . . . ?
C14' C13' N1' C2' -72.8(5) . . . . ?
C18' C13' N1' C2' 108.2(4) . . . . ?
O1' C2' N1' C1' 173.6(3) . . . . ?
C3' C2' N1' C1' -7.2(5) . . . . ?
O1' C2' N1' C13' -2.3(6) . . . . ?
C3' C2' N1' C13' 176.8(3) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1900595'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H174 Ag3 N6 O6 P3'
_chemical_formula_weight         2861.70

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.8106(16)
_cell_length_b                   21.7138(16)
_cell_length_c                   23.4910(16)
_cell_angle_alpha                90
_cell_angle_beta                 125.324(3)
_cell_angle_gamma                90
_cell_volume                     15319.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             5976
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            223523
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14232
_reflns_number_gt                12235
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0377P)²+128.6354P] 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         14232
_refine_ls_number_parameters     958
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.20730(2) -0.06179(2) 0.72344(2) 0.02468(9) Uani 1 1 d . . . . .
P1 P 0.15135(3) -0.11835(5) 0.71949(6) 0.0240(2) Uani 1 1 d . . . . .
O2 O 0.27155(9) 0.07618(14) 0.61502(15) 0.0320(7) Uani 1 1 d . . . . .
O1 O 0.36986(9) 0.02694(13) 0.85587(15) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.24990(10) 0.02256(14) 0.67371(17) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.29911(11) -0.00817(15) 0.78752(18) 0.0254(7) Uani 1 1 d . . . . .
C1 C 0.25749(13) -0.00920(17) 0.7282(2) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.33510(13) 0.02692(17) 0.7960(2) 0.0246(8) Uani 1 1 d . . . . .
C3 C 0.32629(13) 0.05688(17) 0.7361(2) 0.0231(8) Uani 1 1 d . . . . .
C4 C 0.28356(13) 0.05471(17) 0.6717(2) 0.0251(8) Uani 1 1 d . . . . .
C5 C 0.36214(13) 0.09225(17) 0.7393(2) 0.0234(8) Uani 1 1 d . . . . .
C6 C 0.35264(13) 0.14449(17) 0.6980(2) 0.0250(8) Uani 1 1 d . . . . .
H6 H 0.322629 0.157782 0.667310 0.030 Uiso 1 1 calc R U . . .
C7 C 0.38582(13) 0.17722(17) 0.7009(2) 0.0236(8) Uani 1 1 d . . . . .
H7 H 0.378342 0.212641 0.672431 0.028 Uiso 1 1 calc R U . . .
C8 C 0.43031(12) 0.15880(17) 0.7453(2) 0.0219(8) Uani 1 1 d . . . . .
C9 C 0.44013(13) 0.10667(18) 0.7866(2) 0.0269(8) Uani 1 1 d . . . . .
H9 H 0.470111 0.093172 0.817008 0.032 Uiso 1 1 calc R U . . .
C10 C 0.40665(13) 0.07431(17) 0.7839(2) 0.0263(8) Uani 1 1 d . . . . .
H10 H 0.414166 0.039296 0.812998 0.032 Uiso 1 1 calc R U . . .
C11 C 0.46613(12) 0.19341(17) 0.7476(2) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.500000 0.1621(2) 0.750000 0.0240(11) Uani 1 2 d S T P . .
H12 H 0.500000 0.118350 0.750001 0.029 Uiso 1 2 calc R U P . .
C13 C 0.30535(13) -0.04167(18) 0.8453(2) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.32206(15) -0.1025(2) 0.8575(3) 0.0369(10) Uani 1 1 d . . . . .
C15 C 0.32286(18) -0.1356(2) 0.9090(3) 0.0461(12) Uani 1 1 d . . . . .
H15 H 0.334207 -0.176450 0.919222 0.055 Uiso 1 1 calc R U . . .
C16 C 0.30753(18) -0.1105(2) 0.9457(3) 0.0478(13) Uani 1 1 d . . . . .
H16 H 0.307116 -0.134901 0.978951 0.057 Uiso 1 1 calc R U . . .
C17 C 0.29301(17) -0.0508(2) 0.9344(3) 0.0416(11) Uani 1 1 d . . . . .
H17 H 0.283336 -0.033826 0.960769 0.050 Uiso 1 1 calc R U . . .
C18 C 0.29219(14) -0.0145(2) 0.8846(2) 0.0307(9) Uani 1 1 d . . . . .
C19 C 0.33775(16) -0.1296(2) 0.8160(3) 0.0386(10) Uani 1 1 d . . . . .
H19 H 0.345753 -0.094879 0.797184 0.046 Uiso 1 1 calc R U . . .
C20 C 0.30092(17) -0.1671(2) 0.7545(3) 0.0465(12) Uani 1 1 d . . . . .
H20A H 0.311829 -0.184116 0.728350 0.070 Uiso 1 1 calc R U . . .
H20B H 0.292014 -0.200730 0.771742 0.070 Uiso 1 1 calc R U . . .
H20C H 0.275229 -0.140405 0.723805 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3795(2) -0.1702(3) 0.8621(3) 0.0612(16) Uani 1 1 d . . . . .
H21A H 0.388824 -0.186993 0.833706 0.092 Uiso 1 1 calc R U . . .
H21B H 0.403630 -0.145205 0.899948 0.092 Uiso 1 1 calc R U . . .
H21C H 0.372520 -0.204037 0.881849 0.092 Uiso 1 1 calc R U . . .
C22 C 0.27711(16) 0.0524(2) 0.8740(3) 0.0363(10) Uani 1 1 d . . . . .
H22 H 0.279604 0.070374 0.837251 0.044 Uiso 1 1 calc R U . . .
C23 C 0.22894(18) 0.0586(2) 0.8494(3) 0.0509(13) Uani 1 1 d . . . . .
H23A H 0.220813 0.102301 0.843439 0.076 Uiso 1 1 calc R U . . .
H23B H 0.209518 0.037142 0.804834 0.076 Uiso 1 1 calc R U . . .
H23C H 0.225455 0.040447 0.884208 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3074(2) 0.0893(3) 0.9409(3) 0.0564(15) Uani 1 1 d . . . . .
H24A H 0.338382 0.084998 0.956422 0.085 Uiso 1 1 calc R U . . .
H24B H 0.298829 0.132803 0.932039 0.085 Uiso 1 1 calc R U . . .
H24C H 0.304516 0.073746 0.977295 0.085 Uiso 1 1 calc R U . . .
C25 C 0.20473(13) 0.02443(18) 0.6116(2) 0.0252(8) Uani 1 1 d . . . . .
C26 C 0.18926(14) -0.02422(19) 0.5639(2) 0.0298(9) Uani 1 1 d . . . . .
C27 C 0.14510(15) -0.0229(2) 0.5067(2) 0.0356(10) Uani 1 1 d . . . . .
H27 H 0.133512 -0.055703 0.473959 0.043 Uiso 1 1 calc R U . . .
C28 C 0.11788(15) 0.0255(2) 0.4969(2) 0.0383(11) Uani 1 1 d . . . . .
H28 H 0.087714 0.025890 0.457415 0.046 Uiso 1 1 calc R U . . .
C29 C 0.13419(15) 0.0738(2) 0.5444(2) 0.0392(11) Uani 1 1 d . . . . .
H29 H 0.115069 0.107130 0.536392 0.047 Uiso 1 1 calc R U . . .
C30 C 0.17784(14) 0.0743(2) 0.6032(2) 0.0319(9) Uani 1 1 d . . . . .
C31 C 0.21970(17) -0.0757(2) 0.5722(2) 0.0374(10) Uani 1 1 d . . . . .
H31 H 0.247333 -0.073955 0.620932 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1988(2) -0.1394(2) 0.5612(3) 0.0587(15) Uani 1 1 d . . . . .
H32A H 0.219647 -0.171118 0.567145 0.088 Uiso 1 1 calc R U . . .
H32B H 0.192027 -0.145899 0.595512 0.088 Uiso 1 1 calc R U . . .
H32C H 0.171222 -0.142032 0.514046 0.088 Uiso 1 1 calc R U . . .
C33 C 0.2333(2) -0.0664(3) 0.5220(3) 0.0550(14) Uani 1 1 d . . . . .
H33A H 0.252934 -0.100001 0.527978 0.083 Uiso 1 1 calc R U . . .
H33B H 0.206564 -0.066144 0.473843 0.083 Uiso 1 1 calc R U . . .
H33C H 0.248913 -0.027009 0.532236 0.083 Uiso 1 1 calc R U . . .
C34 C 0.19546(17) 0.1272(2) 0.6546(3) 0.0405(11) Uani 1 1 d . . . . .
H34 H 0.223995 0.113669 0.698418 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2056(2) 0.1827(2) 0.6259(3) 0.0522(13) Uani 1 1 d . . . . .
H35A H 0.216918 0.216587 0.659609 0.078 Uiso 1 1 calc R U . . .
H35B H 0.228012 0.171311 0.617811 0.078 Uiso 1 1 calc R U . . .
H35C H 0.178272 0.195870 0.581779 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1633(2) 0.1454(3) 0.6731(3) 0.0579(15) Uani 1 1 d . . . . .
H36A H 0.175890 0.179643 0.706316 0.087 Uiso 1 1 calc R U . . .
H36B H 0.134746 0.157983 0.630656 0.087 Uiso 1 1 calc R U . . .
H36C H 0.158554 0.110053 0.694080 0.087 Uiso 1 1 calc R U . . .
C37 C 0.14436(13) -0.19657(17) 0.6869(2) 0.0252(8) Uani 1 1 d D . . . .
C38 C 0.18022(15) -0.2231(2) 0.6910(2) 0.0343(10) Uani 1 1 d D . . . .
H38 H 0.206416 -0.199648 0.708208 0.041 Uiso 1 1 calc R U . . .
C39 C 0.17803(16) -0.2838(2) 0.6702(3) 0.0396(11) Uani 1 1 d D . . . .
H39 H 0.202652 -0.301668 0.673246 0.048 Uiso 1 1 calc R U . . .
C40 C 0.14000(17) -0.3179(2) 0.6451(2) 0.0391(11) Uani 1 1 d D . . . .
H40 H 0.138510 -0.359458 0.631153 0.047 Uiso 1 1 calc R U . . .
C41 C 0.10404(16) -0.29188(19) 0.6403(2) 0.0369(10) Uani 1 1 d D . . . .
H41 H 0.077839 -0.315495 0.622658 0.044 Uiso 1 1 calc R U . . .
C42 C 0.10599(15) -0.23131(19) 0.6612(2) 0.0308(9) Uani 1 1 d D . . . .
H42 H 0.081233 -0.213668 0.657949 0.037 Uiso 1 1 calc R U . . .
C43 C 0.16282(14) -0.1265(2) 0.8058(2) 0.0306(9) Uani 1 1 d . . . . .
C44 C 0.18214(17) -0.1793(2) 0.8446(2) 0.0437(12) Uani 1 1 d . . . . .
H44 H 0.186479 -0.214048 0.824550 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1953(2) -0.1813(3) 0.9134(3) 0.0656(17) Uani 1 1 d . . . . .
H45 H 0.207986 -0.217988 0.939921 0.079 Uiso 1 1 calc R U . . .
C46 C 0.1900(2) -0.1308(4) 0.9434(3) 0.0664(19) Uani 1 1 d . . . . .
H46 H 0.200260 -0.131817 0.990901 0.080 Uiso 1 1 calc R U . . .
C47 C 0.16990(19) -0.0789(3) 0.9040(3) 0.0561(16) Uani 1 1 d . . . . .
H47 H 0.164908 -0.044658 0.923841 0.067 Uiso 1 1 calc R U . . .
C48 C 0.15683(16) -0.0758(2) 0.8359(3) 0.0425(11) Uani 1 1 d . . . . .
H48 H 0.143751 -0.039196 0.809626 0.051 Uiso 1 1 calc R U . . .
C49 C 0.09877(14) -0.07762(19) 0.6677(2) 0.0276(9) Uani 1 1 d . . . . .
C50 C 0.09462(15) -0.0286(2) 0.6264(2) 0.0341(10) Uani 1 1 d . . . . .
H50 H 0.118380 -0.019141 0.622731 0.041 Uiso 1 1 calc R U . . .
C51 C 0.05643(16) 0.0063(2) 0.5907(3) 0.0432(11) Uani 1 1 d . . . . .
H51 H 0.054122 0.040197 0.563174 0.052 Uiso 1 1 calc R U . . .
C52 C 0.02118(16) -0.0079(2) 0.5949(3) 0.0417(11) Uani 1 1 d . . . . .
H52 H -0.005066 0.016540 0.570638 0.050 Uiso 1 1 calc R U . . .
C53 C 0.02435(15) -0.0573(2) 0.6341(2) 0.0342(10) Uani 1 1 d . . . . .
H53 H -0.000093 -0.067622 0.635747 0.041 Uiso 1 1 calc R U . . .
C54 C 0.06288(14) -0.0919(2) 0.6711(2) 0.0320(9) Uani 1 1 d . . . . .
H54 H 0.065081 -0.125520 0.698881 0.038 Uiso 1 1 calc R U . . .
Ag1' Ag 0.50664(4) 0.78492(3) 0.76710(3) 0.0440(3) Uani 0.5 1 d . . P A -1
P1' P 0.50963(11) 0.89133(12) 0.78998(19) 0.0742(12) Uani 0.5 1 d . . P A -1
O1' O 0.55841(10) 0.56789(13) 0.87070(15) 0.0326(7) Uani 1 1 d . . . . .
N2' N 0.53028(12) 0.65546(14) 0.80593(17) 0.0265(7) Uani 1 1 d . . . . .
C1' C 0.500000 0.6871(3) 0.750000 0.0305(13) Uani 1 2 d S T P . .
C2' C 0.53134(13) 0.58900(17) 0.8126(2) 0.0248(8) Uani 1 1 d . . . . .
C3' C 0.500000 0.5580(2) 0.750000 0.0211(11) Uani 1 2 d S T P . .
C5' C 0.500000 0.4887(2) 0.750000 0.0210(11) Uani 1 2 d S T P . .
C6' C 0.53978(12) 0.45564(17) 0.7919(2) 0.0218(8) Uani 1 1 d . . . . .
H6' H 0.567119 0.477233 0.820495 0.026 Uiso 1 1 calc R U . . .
C7' C 0.53973(12) 0.39198(17) 0.7920(2) 0.0218(8) Uani 1 1 d . . . . .
H7' H 0.567097 0.370541 0.821148 0.026 Uiso 1 1 calc R U . . .
C8' C 0.500000 0.3583(2) 0.750000 0.0201(10) Uani 1 2 d S T P . .
C11' C 0.500000 0.2903(2) 0.750000 0.0209(11) Uani 1 2 d S T P . .
C12' C 0.46629(12) 0.25741(16) 0.7471(2) 0.0211(8) Uani 1 1 d . . . . .
H12' H 0.443063 0.279228 0.744641 0.025 Uiso 1 1 calc R U . . .
C13' C 0.56502(16) 0.69039(19) 0.8660(2) 0.0362(10) Uani 1 1 d . . . . .
C14' C 0.55936(17) 0.7043(2) 0.9188(3) 0.0408(11) Uani 1 1 d . . . . .
C15' C 0.5913(2) 0.7418(2) 0.9728(3) 0.0551(14) Uani 1 1 d . . . . .
H15' H 0.588980 0.752165 1.009846 0.066 Uiso 1 1 calc R U . . .
C16' C 0.6263(2) 0.7639(2) 0.9727(3) 0.0574(15) Uani 1 1 d . . . . .
H16' H 0.647494 0.790011 1.009758 0.069 Uiso 1 1 calc R U . . .
C17' C 0.6318(2) 0.7497(2) 0.9213(3) 0.0564(15) Uani 1 1 d . . . . .
H17' H 0.656499 0.765735 0.923234 0.068 Uiso 1 1 calc R U . . .
C18' C 0.60048(18) 0.7111(2) 0.8652(3) 0.0452(12) Uani 1 1 d . . . . .
C19' C 0.52066(19) 0.6805(2) 0.9182(3) 0.0481(13) Uani 1 1 d . . . . .
H19' H 0.503733 0.650975 0.878377 0.058 Uiso 1 1 calc R U . . .
C20' C 0.5371(2) 0.6453(3) 0.9853(3) 0.0600(16) Uani 1 1 d . . . . .
H20D H 0.511434 0.630224 0.983826 0.090 Uiso 1 1 calc R U . . .
H20E H 0.555322 0.610307 0.989625 0.090 Uiso 1 1 calc R U . . .
H20F H 0.554915 0.672759 1.025428 0.090 Uiso 1 1 calc R U . . .
C21' C 0.4889(3) 0.7330(3) 0.9058(4) 0.0732(19) Uani 1 1 d . . . . .
H21D H 0.464078 0.716328 0.905605 0.110 Uiso 1 1 calc R U . . .
H21E H 0.504989 0.763547 0.943159 0.110 Uiso 1 1 calc R U . . .
H21F H 0.477349 0.752535 0.860769 0.110 Uiso 1 1 calc R U . . .
C22' C 0.60646(18) 0.6913(2) 0.8096(3) 0.0488(13) Uani 1 1 d . . . . .
H22' H 0.575994 0.688050 0.765104 0.059 Uiso 1 1 calc R U . . .
C23' C 0.6275(2) 0.6278(3) 0.8242(4) 0.0657(17) Uani 1 1 d . . . . .
H23D H 0.630820 0.616605 0.787014 0.099 Uiso 1 1 calc R U . . .
H23E H 0.656832 0.628271 0.869053 0.099 Uiso 1 1 calc R U . . .
H23F H 0.608408 0.597527 0.825946 0.099 Uiso 1 1 calc R U . . .
C24' C 0.6326(3) 0.7371(4) 0.7963(5) 0.098(3) Uani 1 1 d . . . . .
H24D H 0.635043 0.720888 0.759620 0.148 Uiso 1 1 calc R U . . .
H24E H 0.617017 0.776693 0.781355 0.148 Uiso 1 1 calc R U . . .
H24F H 0.662489 0.742790 0.839259 0.148 Uiso 1 1 calc R U . . .
C37' C 0.5047(3) 0.9075(5) 0.8665(7) 0.068(3) Uani 0.5 1 d D U P A -1
C38' C 0.5419(4) 0.9000(5) 0.9320(5) 0.068(3) Uani 0.5 1 d D U P A -1
H38' H 0.568880 0.887470 0.938781 0.081 Uiso 0.5 1 calc R U P A -1
C39' C 0.5409(4) 0.9103(6) 0.9882(7) 0.073(3) Uani 0.5 1 d D U P A -1
H39' H 0.567502 0.905062 1.033651 0.087 Uiso 0.5 1 calc R U P A -1
C40' C 0.5030(3) 0.9278(5) 0.9813(7) 0.072(3) Uani 0.5 1 d D U P A -1
H40' H 0.502435 0.932464 1.020987 0.086 Uiso 0.5 1 calc R U P A -1
C41' C 0.4664(4) 0.9382(5) 0.9162(6) 0.073(3) Uani 0.5 1 d D U P A -1
H41' H 0.440057 0.954010 0.909429 0.088 Uiso 0.5 1 calc R U P A -1
C42' C 0.4674(4) 0.9260(5) 0.8611(8) 0.076(3) Uani 0.5 1 d D U P A -1
H42' H 0.440606 0.930602 0.815691 0.092 Uiso 0.5 1 calc R U P A -1
C43' C 0.5605(5) 0.9317(5) 0.8160(8) 0.069(3) Uani 0.5 1 d D U P A -1
C44' C 0.5927(4) 0.8990(6) 0.8131(9) 0.071(3) Uani 0.5 1 d D U P A -1
H44' H 0.587172 0.857386 0.797751 0.085 Uiso 0.5 1 calc R U P A -1
C45' C 0.6330(5) 0.9273(5) 0.8328(7) 0.071(3) Uani 0.5 1 d D U P A -1
H45' H 0.652338 0.907943 0.823691 0.086 Uiso 0.5 1 calc R U P A -1
C46' C 0.6437(5) 0.9850(5) 0.8663(7) 0.068(2) Uani 0.5 1 d D U P A -1
H46' H 0.672086 1.002755 0.885191 0.081 Uiso 0.5 1 calc R U P A -1
C47' C 0.6122(4) 1.0166(6) 0.8718(9) 0.073(3) Uani 0.5 1 d D U P A -1
H47' H 0.618619 1.057124 0.890526 0.087 Uiso 0.5 1 calc R U P A -1
C48' C 0.5713(4) 0.9888(5) 0.8498(7) 0.070(3) Uani 0.5 1 d D U P A -1
H48' H 0.551565 1.008412 0.857753 0.084 Uiso 0.5 1 calc R U P A -1
C49' C 0.4651(6) 0.9299(6) 0.7198(11) 0.137(5) Uani 0.5 1 d D U P A -1
C50' C 0.4601(6) 0.9922(5) 0.7054(9) 0.123(5) Uani 0.5 1 d D U P A -1
H50' H 0.484027 1.017559 0.739238 0.147 Uiso 0.5 1 calc R U P A -1
C51' C 0.4247(5) 1.0224(7) 0.6481(9) 0.132(5) Uani 0.5 1 d D U P A -1
H51' H 0.428179 1.057549 0.627604 0.158 Uiso 0.5 1 calc R U P A -1
C52' C 0.3834(6) 0.9966(7) 0.6233(13) 0.148(6) Uani 0.5 1 d D U P A -1
H52' H 0.357296 1.021141 0.597828 0.178 Uiso 0.5 1 calc R U P A -1
C54' C 0.4214(5) 0.9109(9) 0.6897(14) 0.148(6) Uani 0.5 1 d D U P A -1
H54' H 0.419187 0.874471 0.709844 0.177 Uiso 0.5 1 calc R U P A -1
C53' C 0.3804(7) 0.9347(7) 0.6359(11) 0.154(6) Uani 0.5 1 d D U P A -1
H53' H 0.353591 0.911574 0.610680 0.185 Uiso 0.5 1 calc R U P A -1
C55 C 0.4146(3) 0.2031(5) 0.5648(4) 0.100(3) Uani 1 1 d D . . . .
H55 H 0.394590 0.180014 0.569507 0.120 Uiso 1 1 calc R U . . .
C56 C 0.4145(3) 0.2663(5) 0.5668(4) 0.105(3) Uani 1 1 d D . . . .
H56 H 0.393571 0.288054 0.570581 0.126 Uiso 1 1 calc R U . . .
C57 C 0.4461(3) 0.2972(4) 0.5629(4) 0.099(3) Uani 1 1 d D . . . .
H57 H 0.448090 0.340818 0.566865 0.119 Uiso 1 1 calc R U . . .
C58 C 0.4739(3) 0.2662(5) 0.5536(4) 0.084(2) Uani 1 1 d D . . . .
H58 H 0.494419 0.288508 0.549408 0.101 Uiso 1 1 calc R U . . .
C59 C 0.4733(3) 0.2048(6) 0.5502(4) 0.103(3) Uani 1 1 d D . . . .
H59 H 0.493191 0.183372 0.543775 0.124 Uiso 1 1 calc R U . . .
C60 C 0.4439(3) 0.1738(5) 0.5561(4) 0.101(3) Uani 1 1 d D . . . .
H60 H 0.443512 0.130101 0.554107 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.119(4) . ?
Ag1 P1 2.3531(10) . ?
P1 C49 1.813(4) . ?
P1 C37 1.819(4) . ?
P1 C43 1.825(4) . ?
O2 C4 1.226(5) . ?
O1 C2 1.238(5) . ?
N1 C1 1.335(5) . ?
N1 C25 1.446(5) . ?
N1 C4 1.447(5) . ?
N2 C1 1.349(5) . ?
N2 C13 1.437(5) . ?
N2 C2 1.438(5) . ?
C2 C3 1.408(5) . ?
C3 C4 1.420(6) . ?
C3 C5 1.491(5) . ?
C5 C10 1.396(6) . ?
C5 C6 1.399(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C11 1.491(5) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12' 1.390(5) . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.396(6) . ?
C13 C14 1.415(6) . ?
C14 C15 1.392(7) . ?
C14 C19 1.511(6) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.522(6) . ?
C19 C20 1.523(7) . ?
C19 C21 1.545(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(7) . ?
C22 C24 1.526(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(6) . ?
C25 C30 1.401(6) . ?
C26 C27 1.386(6) . ?
C26 C31 1.513(6) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.516(6) . ?
C31 C32 1.531(7) . ?
C31 C33 1.536(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(7) . ?
C34 C36 1.531(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.392(6) . ?
C37 C42 1.394(5) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.378(7) . ?
C43 C48 1.393(6) . ?
C44 C45 1.396(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 C54 1.403(5) . ?
C50 C51 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Ag1' C1' 2.149(5) . ?
Ag1' P1' 2.360(3) . ?
P1' C49' 1.727(15) . ?
P1' C43' 1.824(15) . ?
P1' C37' 1.939(15) . ?
O1' C2' 1.223(5) . ?
N2' C1' 1.322(4) . ?
N2' C2' 1.450(5) . ?
N2' C13' 1.454(5) . ?
C2' C3' 1.408(5) . ?
C3' C5' 1.505(7) . ?
C5' C6' 1.400(4) 2_656 ?
C5' C6' 1.400(4) . ?
C6' C7' 1.382(5) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.407(5) . ?
C7' H7' 0.9500 . ?
C8' C11' 1.476(7) . ?
C11' C12' 1.398(4) . ?
C11' C12' 1.398(4) 2_656 ?
C12' H12' 0.9500 . ?
C13' C18' 1.391(7) . ?
C13' C14' 1.405(7) . ?
C14' C15' 1.388(7) . ?
C14' C19' 1.507(7) . ?
C15' C16' 1.376(8) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.369(8) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.419(7) . ?
C17' H17' 0.9500 . ?
C18' C22' 1.507(8) . ?
C19' C20' 1.528(8) . ?
C19' C21' 1.535(8) . ?
C19' H19' 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23' 1.521(8) . ?
C22' C24' 1.537(8) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C37' C38' 1.354(8) . ?
C37' C42' 1.366(8) . ?
C38' C39' 1.359(8) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.362(8) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.352(8) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.344(8) . ?
C41' H41' 0.9500 . ?
C42' H42' 0.9500 . ?
C43' C48' 1.400(9) . ?
C43' C44' 1.418(9) . ?
C44' C45' 1.413(9) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.410(9) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.417(9) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.413(9) . ?
C47' H47' 0.9500 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.379(10) . ?
C49' C54' 1.394(10) . ?
C50' C51' 1.383(10) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.392(10) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.393(10) . ?
C52' H52' 0.9500 . ?
C54' C53' 1.392(10) . ?
C54' H54' 0.9500 . ?
C53' H53' 0.9500 . ?
C55 C60 1.364(11) . ?
C55 C56 1.373(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.342(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.336(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.348(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 P1 178.66(10) . . ?
C49 P1 C37 109.69(19) . . ?
C49 P1 C43 105.30(19) . . ?
C37 P1 C43 105.22(19) . . ?
C49 P1 Ag1 110.03(13) . . ?
C37 P1 Ag1 114.30(13) . . ?
C43 P1 Ag1 111.84(13) . . ?
C1 N1 C25 117.6(3) . . ?
C1 N1 C4 125.0(3) . . ?
C25 N1 C4 117.4(3) . . ?
C1 N2 C13 115.6(3) . . ?
C1 N2 C2 123.9(3) . . ?
C13 N2 C2 120.4(3) . . ?
N1 C1 N2 117.7(3) . . ?
N1 C1 Ag1 122.4(3) . . ?
N2 C1 Ag1 119.9(3) . . ?
O1 C2 C3 128.6(3) . . ?
O1 C2 N2 115.0(3) . . ?
C3 C2 N2 116.4(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 C5 120.2(4) . . ?
C4 C3 C5 118.2(3) . . ?
O2 C4 C3 128.8(3) . . ?
O2 C4 N1 116.2(3) . . ?
C3 C4 N1 115.0(3) . . ?
C10 C5 C6 117.5(3) . . ?
C10 C5 C3 120.9(3) . . ?
C6 C5 C3 121.6(3) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C11 121.0(3) . . ?
C7 C8 C11 120.8(3) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12' C11 C12 118.7(4) . . ?
C12' C11 C8 120.8(3) . . ?
C12 C11 C8 120.5(3) . . ?
C11 C12 C11 121.5(5) 2_656 . ?
C11 C12 H12 119.2 2_656 . ?
C11 C12 H12 119.2 . . ?
C18 C13 C14 122.5(4) . . ?
C18 C13 N2 118.9(4) . . ?
C14 C13 N2 118.5(4) . . ?
C15 C14 C13 116.5(4) . . ?
C15 C14 C19 122.4(4) . . ?
C13 C14 C19 121.1(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 117.8(4) . . ?
C13 C18 C22 122.0(4) . . ?
C17 C18 C22 120.2(4) . . ?
C14 C19 C20 110.9(4) . . ?
C14 C19 C21 111.4(4) . . ?
C20 C19 C21 109.8(4) . . ?
C14 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 112.5(4) . . ?
C23 C22 C24 110.0(4) . . ?
C18 C22 C24 110.7(4) . . ?
C23 C22 H22 107.8 . . ?
C18 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.9(4) . . ?
C26 C25 N1 119.0(4) . . ?
C30 C25 N1 118.1(4) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C31 120.4(4) . . ?
C25 C26 C31 121.7(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 116.9(4) . . ?
C29 C30 C34 121.0(4) . . ?
C25 C30 C34 122.1(4) . . ?
C26 C31 C32 112.5(4) . . ?
C26 C31 C33 110.4(4) . . ?
C32 C31 C33 110.2(4) . . ?
C26 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 110.4(4) . . ?
C30 C34 C36 112.1(4) . . ?
C35 C34 C36 110.4(4) . . ?
C30 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 119.3(4) . . ?
C38 C37 P1 117.4(3) . . ?
C42 C37 P1 123.3(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 C48 119.6(4) . . ?
C44 C43 P1 120.9(3) . . ?
C48 C43 P1 119.0(4) . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.0(5) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 118.9(4) . . ?
C50 C49 P1 119.1(3) . . ?
C54 C49 P1 121.9(3) . . ?
C51 C50 C49 120.7(4) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C1' Ag1' P1' 174.43(14) . . ?
C49' P1' C43' 108.1(9) . . ?
C49' P1' C37' 104.6(10) . . ?
C43' P1' C37' 103.3(5) . . ?
C49' P1' Ag1' 111.4(5) . . ?
C43' P1' Ag1' 116.8(4) . . ?
C37' P1' Ag1' 111.8(4) . . ?
C1' N2' C2' 125.4(4) . . ?
C1' N2' C13' 117.2(3) . . ?
C2' N2' C13' 117.5(3) . . ?
N2' C1' N2' 117.4(5) . 2_656 ?
N2' C1' Ag1' 112.9(2) . . ?
N2' C1' Ag1' 129.7(3) 2_656 . ?
O1' C2' C3' 129.3(4) . . ?
O1' C2' N2' 116.6(3) . . ?
C3' C2' N2' 114.2(4) . . ?
C2' C3' C2' 122.8(5) . 2_656 ?
C2' C3' C5' 118.6(2) . . ?
C2' C3' C5' 118.6(2) 2_656 . ?
C6' C5' C6' 118.4(5) 2_656 . ?
C6' C5' C3' 120.8(2) 2_656 . ?
C6' C5' C3' 120.8(2) . . ?
C7' C6' C5' 120.8(4) . . ?
C7' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
C6' C7' C8' 121.4(4) . . ?
C6' C7' H7' 119.3 . . ?
C8' C7' H7' 119.3 . . ?
C7' C8' C7' 117.3(5) . 2_656 ?
C7' C8' C11' 121.4(2) . . ?
C7' C8' C11' 121.4(2) 2_656 . ?
C12' C11' C12' 118.6(5) . 2_656 ?
C12' C11' C8' 120.7(2) . . ?
C12' C11' C8' 120.7(2) 2_656 . ?
C11 C12' C11' 121.2(3) . . ?
C11 C12' H12' 119.4 . . ?
C11' C12' H12' 119.4 . . ?
C18' C13' C14' 124.2(4) . . ?
C18' C13' N2' 117.5(4) . . ?
C14' C13' N2' 118.2(4) . . ?
C15' C14' C13' 116.9(5) . . ?
C15' C14' C19' 120.5(5) . . ?
C13' C14' C19' 122.6(4) . . ?
C16' C15' C14' 120.2(5) . . ?
C16' C15' H15' 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C17' C16' C15' 122.6(5) . . ?
C17' C16' H16' 118.7 . . ?
C15' C16' H16' 118.7 . . ?
C16' C17' C18' 119.8(5) . . ?
C16' C17' H17' 120.1 . . ?
C18' C17' H17' 120.1 . . ?
C13' C18' C17' 116.3(5) . . ?
C13' C18' C22' 121.9(5) . . ?
C17' C18' C22' 121.8(5) . . ?
C14' C19' C20' 110.7(5) . . ?
C14' C19' C21' 111.1(5) . . ?
C20' C19' C21' 111.7(5) . . ?
C14' C19' H19' 107.7 . . ?
C20' C19' H19' 107.7 . . ?
C21' C19' H19' 107.7 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18' C22' C23' 112.0(5) . . ?
C18' C22' C24' 114.5(5) . . ?
C23' C22' C24' 109.6(5) . . ?
C18' C22' H22' 106.8 . . ?
C23' C22' H22' 106.8 . . ?
C24' C22' H22' 106.8 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C38' C37' C42' 116.3(12) . . ?
C38' C37' P1' 117.2(8) . . ?
C42' C37' P1' 126.5(9) . . ?
C37' C38' C39' 120.5(12) . . ?
C37' C38' H38' 119.8 . . ?
C39' C38' H38' 119.8 . . ?
C38' C39' C40' 122.1(12) . . ?
C38' C39' H39' 119.0 . . ?
C40' C39' H39' 119.0 . . ?
C41' C40' C39' 117.7(12) . . ?
C41' C40' H40' 121.2 . . ?
C39' C40' H40' 121.2 . . ?
C42' C41' C40' 119.5(13) . . ?
C42' C41' H41' 120.3 . . ?
C40' C41' H41' 120.3 . . ?
C41' C42' C37' 123.8(13) . . ?
C41' C42' H42' 118.1 . . ?
C37' C42' H42' 118.1 . . ?
C48' C43' C44' 120.0(13) . . ?
C48' C43' P1' 121.1(9) . . ?
C44' C43' P1' 118.0(8) . . ?
C45' C44' C43' 121.0(12) . . ?
C45' C44' H44' 119.5 . . ?
C43' C44' H44' 119.5 . . ?
C46' C45' C44' 118.0(12) . . ?
C46' C45' H45' 121.0 . . ?
C44' C45' H45' 121.0 . . ?
C45' C46' C47' 120.3(12) . . ?
C45' C46' H46' 119.9 . . ?
C47' C46' H46' 119.9 . . ?
C48' C47' C46' 120.9(12) . . ?
C48' C47' H47' 119.5 . . ?
C46' C47' H47' 119.5 . . ?
C43' C48' C47' 118.7(12) . . ?
C43' C48' H48' 120.7 . . ?
C47' C48' H48' 120.7 . . ?
C50' C49' C54' 102.3(16) . . ?
C50' C49' P1' 128.9(12) . . ?
C54' C49' P1' 121.3(12) . . ?
C49' C50' C51' 128.4(14) . . ?
C49' C50' H50' 115.8 . . ?
C51' C50' H50' 115.8 . . ?
C50' C51' C52' 113.7(16) . . ?
C50' C51' H51' 123.1 . . ?
C52' C51' H51' 123.1 . . ?
C51' C52' C53' 120.1(17) . . ?
C51' C52' H52' 120.0 . . ?
C53' C52' H52' 120.0 . . ?
C53' C54' C49' 133(2) . . ?
C53' C54' H54' 113.7 . . ?
C49' C54' H54' 113.7 . . ?
C54' C53' C52' 111.9(17) . . ?
C54' C53' H53' 124.0 . . ?
C52' C53' H53' 124.0 . . ?
C60 C55 C56 119.4(8) . . ?
C60 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 117.3(8) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C58 C57 C56 120.9(9) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 121.6(8) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 118.5(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C59 C60 C55 122.2(10) . . ?
C59 C60 H60 118.9 . . ?
C55 C60 H60 118.9 . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.091


# start Validation Reply Form
_vrf_PLAT331_11                  
;
PROBLEM: Small Aver Phenyl C-C Dist C123      -C124_b   .       1.35 Ang.  
RESPONSE: This phenyl ring is a disordered toluene solvent molecule,
which is generally well-behaved using SADI and SIMU restraints.  The 
locations and atom identities are not in question, and free solvent 
molecules often exhibit such a degree of slightly shorter or longer 
bond lengths.
;
_vrf_PLAT220_12                  
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.8 Ratio 
RESPONSE: The combination of methyl groups in a structure with aromatic 
and carbene carbon atoms leads to a wider range of "flexible" versus
"inflexible" carbon atoms, so some range of Ueq is not surprising.  The
onset of disorder of the PPh3 ligands may also contribute here, but we 
are confident in the atomic identities and positions.
;
_vrf_PLAT234_12                  
;
PROBLEM: Large Hirshfeld Difference C40'     --C41'     .       0.27 Ang.  
RESPONSE: These atoms are on the phenyl ring of a PPh3 ligand, so we are
quite confident in their identity, and the Hirshfeld difference 
calculation may indicate the onset of disorder.  Modeling such disorder
does not give any additional information about the structure, nor does
it account for any additional electron density of significance.
;
_vrf_PLAT342_12                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02573 Ang.  
RESPONSE: Generally weak diffraction was observed from this crystal
leading to slightly lower precision in the bond lengths.  However 
given the complexity of the molecule the data quality is rather good
and the structure itself is quite apparent.
;
_vrf_PLAT220_13                  
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.7 Ratio 
RESPONSE: The main residue contains C atoms of phenyl rings that are 
disordered across a symmetry operation, likely resulting in the slightly
larger Ueq values for these atoms.
;
_vrf_PLAT331_13                  
;
PROBLEM: Small Average Phenyl C-C Dist C37'     -C42'           1.35 Ang.  
RESPONSE: These phenyl rings, disordered C37'-C42', and solvent C55-C60
are modeled using SADI and SIMU restraints.  Though they may have 
slightly shorter than expected C-C distances, their locations and 
identity are not in question.  Disorder, or probable disorder, is 
likely the cause of this situation, and attempting to further model
disorder using additional split positions does not significantly 
improve the model, nor does it provide any addition chemical insights
into the system.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1900594'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-26 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         ?
_chemical_formula_sum            'C177 H177 Au3 N6 O6 P3'
_chemical_formula_weight         3168.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.1658(11)
_cell_length_b                   21.5918(11)
_cell_length_c                   22.3912(12)
_cell_angle_alpha                62.407(2)
_cell_angle_beta                 66.748(2)
_cell_angle_gamma                60.859(2)
_cell_volume                     7729.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.42

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             3222
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    2.929
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            240728
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             28689
_reflns_number_gt                24617
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0080P)²+208.5209P] 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         28689
_refine_ls_number_parameters     1793
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Au1 Au 0.19920(2) 0.83930(2) 0.22381(2) 0.02492(11) Uani 1 1 d . . . . .
P1 P 0.09274(15) 0.94354(15) 0.22389(14) 0.0271(6) Uani 1 1 d . . . . .
O1 O 0.3805(5) 0.5801(5) 0.3533(4) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.4403(4) 0.6583(4) 0.1086(4) 0.0326(17) Uani 1 1 d . . . . .
N1 N 0.3365(4) 0.7260(4) 0.1695(4) 0.0230(18) Uani 1 1 d . . . . .
N2 N 0.3116(5) 0.6937(5) 0.2859(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.2920(5) 0.7425(5) 0.2270(5) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.3745(6) 0.6222(6) 0.2934(6) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.4196(6) 0.6082(6) 0.2312(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.4038(5) 0.6606(5) 0.1669(5) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.4862(5) 0.5389(6) 0.2344(6) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.5317(6) 0.5109(6) 0.2791(6) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.5191 0.5363 0.3096 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5958(6) 0.4459(6) 0.2797(6) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.6270 0.4290 0.3095 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6147(5) 0.4057(6) 0.2382(6) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.5686(6) 0.4328(6) 0.1942(6) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.5802 0.4056 0.1655 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5060(6) 0.4986(6) 0.1912(6) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.4764 0.5166 0.1596 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6829(6) 0.3371(6) 0.2397(6) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.6811(5) 0.2718(5) 0.2415(5) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.6366 0.2721 0.2403 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2653(7) 0.7100(7) 0.3486(6) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.2112(7) 0.6789(9) 0.3886(6) 0.056(4) Uani 1 1 d . . . . .
C15 C 0.1652(10) 0.7015(14) 0.4456(8) 0.089(7) Uani 1 1 d . . . . .
H15 H 0.1281 0.6812 0.4746 0.107 Uiso 1 1 calc R U . . .
C16 C 0.1720(12) 0.7517(15) 0.4609(9) 0.100(8) Uani 1 1 d . . . . .
H16 H 0.1379 0.7677 0.4987 0.120 Uiso 1 1 calc R U . . .
C17 C 0.2287(11) 0.7803(11) 0.4218(9) 0.081(6) Uani 1 1 d . . . . .
H17 H 0.2348 0.8128 0.4349 0.097 Uiso 1 1 calc R U . . .
C18 C 0.2760(8) 0.7604(9) 0.3636(7) 0.060(4) Uani 1 1 d . . . . .
C19 C 0.2008(8) 0.6251(8) 0.3717(7) 0.056(4) Uani 1 1 d . . . . .
H19 H 0.2433 0.6109 0.3335 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1299(9) 0.6642(11) 0.3451(10) 0.081(6) Uani 1 1 d . . . . .
H20A H 0.1315 0.7101 0.3058 0.121 Uiso 1 1 calc R U . . .
H20B H 0.1257 0.6303 0.3305 0.121 Uiso 1 1 calc R U . . .
H20C H 0.0871 0.6773 0.3820 0.121 Uiso 1 1 calc R U . . .
C21 C 0.2018(11) 0.5542(11) 0.4321(10) 0.095(7) Uani 1 1 d . . . . .
H21A H 0.1949 0.5205 0.4193 0.143 Uiso 1 1 calc R U . . .
H21B H 0.2495 0.5291 0.4456 0.143 Uiso 1 1 calc R U . . .
H21C H 0.1617 0.5665 0.4710 0.143 Uiso 1 1 calc R U . . .
C22 C 0.3381(9) 0.7882(9) 0.3200(9) 0.062(4) Uani 1 1 d . . . . .
H22 H 0.3420 0.7951 0.2715 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3242(10) 0.8634(10) 0.3190(10) 0.075(5) Uani 1 1 d . . . . .
H23A H 0.3670 0.8776 0.2896 0.113 Uiso 1 1 calc R U . . .
H23B H 0.2799 0.9011 0.3007 0.113 Uiso 1 1 calc R U . . .
H23C H 0.3165 0.8609 0.3661 0.113 Uiso 1 1 calc R U . . .
C24 C 0.4117(10) 0.7306(13) 0.3371(12) 0.097(7) Uani 1 1 d . . . . .
H24A H 0.4188 0.6821 0.3373 0.145 Uiso 1 1 calc R U . . .
H24B H 0.4515 0.7471 0.3024 0.145 Uiso 1 1 calc R U . . .
H24C H 0.4126 0.7249 0.3828 0.145 Uiso 1 1 calc R U . . .
C25 C 0.3128(5) 0.7760(5) 0.1052(5) 0.024(2) Uani 1 1 d . . . . .
C26 C 0.3371(6) 0.8365(6) 0.0648(5) 0.028(2) Uani 1 1 d . . . . .
C27 C 0.3113(7) 0.8853(7) 0.0049(6) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.3245 0.9282 -0.0225 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2666(7) 0.8723(8) -0.0153(6) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.2503 0.9062 -0.0570 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2446(6) 0.8109(8) 0.0238(7) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.2139 0.8030 0.0085 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2682(6) 0.7603(6) 0.0861(6) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.3900(7) 0.8480(7) 0.0849(6) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.4022 0.8063 0.1289 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3549(9) 0.9215(9) 0.0985(9) 0.061(4) Uani 1 1 d . . . . .
H32A H 0.3905 0.9271 0.1113 0.092 Uiso 1 1 calc R U . . .
H32B H 0.3405 0.9634 0.0567 0.092 Uiso 1 1 calc R U . . .
H32C H 0.3109 0.9216 0.1362 0.092 Uiso 1 1 calc R U . . .
C33 C 0.4620(8) 0.8437(10) 0.0311(8) 0.060(4) Uani 1 1 d . . . . .
H33A H 0.4947 0.8513 0.0459 0.090 Uiso 1 1 calc R U . . .
H33B H 0.4862 0.7940 0.0257 0.090 Uiso 1 1 calc R U . . .
H33C H 0.4515 0.8828 -0.0131 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2480(7) 0.6920(8) 0.1276(8) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.2558 0.6738 0.1751 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1676(8) 0.7097(9) 0.1350(10) 0.068(5) Uani 1 1 d . . . . .
H35A H 0.1570 0.6637 0.1624 0.102 Uiso 1 1 calc R U . . .
H35B H 0.1363 0.7472 0.1583 0.102 Uiso 1 1 calc R U . . .
H35C H 0.1574 0.7299 0.0892 0.102 Uiso 1 1 calc R U . . .
C36 C 0.2972(9) 0.6286(9) 0.0988(10) 0.066(4) Uani 1 1 d . . . . .
H36A H 0.2821 0.5853 0.1273 0.098 Uiso 1 1 calc R U . . .
H36B H 0.2926 0.6453 0.0513 0.098 Uiso 1 1 calc R U . . .
H36C H 0.3488 0.6140 0.0990 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0373(6) 0.9540(6) 0.1722(6) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.0742(7) 0.9242(6) 0.1195(6) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.1268 0.9010 0.1098 0.045 Uiso 1 1 calc R U . . .
C39 C 0.0342(8) 0.9282(8) 0.0812(7) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.0592 0.9073 0.0452 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0427(9) 0.9628(9) 0.0948(7) 0.059(4) Uani 1 1 d . . . . .
H40 H -0.0704 0.9647 0.0689 0.071 Uiso 1 1 calc R U . . .
C41 C -0.0778(8) 0.9939(10) 0.1457(7) 0.058(4) Uani 1 1 d . . . . .
H41 H -0.1301 1.0196 0.1538 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0387(7) 0.9887(9) 0.1852(7) 0.052(4) Uani 1 1 d . . . . .
H42 H -0.0640 1.0090 0.2217 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1057(6) 1.0320(6) 0.1921(5) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.1681(7) 1.0303(6) 0.2001(6) 0.035(3) Uani 1 1 d . . . . .
H44 H 0.2042 0.9833 0.2196 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1788(8) 1.0967(7) 0.1798(6) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.2224 1.0950 0.1844 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1257(8) 1.1643(7) 0.1533(6) 0.044(3) Uani 1 1 d . . . . .
H46 H 0.1320 1.2099 0.1402 0.052 Uiso 1 1 calc R U . . .
C47 C 0.0634(8) 1.1668(7) 0.1454(6) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.0273 1.2140 0.1264 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0527(6) 1.1016(6) 0.1649(6) 0.037(3) Uani 1 1 d . . . . .
H48 H 0.0090 1.1040 0.1597 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0339(12) 0.9366(10) 0.3107(9) 0.090(3) Uani 1 1 d . U . . .
C50 C 0.0140(12) 0.8764(10) 0.3462(9) 0.094(3) Uani 1 1 d . U . . .
H50 H 0.0255 0.8416 0.3253 0.113 Uiso 1 1 calc R U . . .
C51 C -0.0252(12) 0.8667(11) 0.4164(9) 0.097(3) Uani 1 1 d . U . . .
H51 H -0.0353 0.8220 0.4431 0.116 Uiso 1 1 calc R U . . .
C52 C -0.0474(12) 0.9149(10) 0.4455(9) 0.096(3) Uani 1 1 d . U . . .
H52 H -0.0757 0.9074 0.4916 0.115 Uiso 1 1 calc R U . . .
C53 C -0.0290(12) 0.9789(11) 0.4080(9) 0.096(3) Uani 1 1 d . U . . .
H53 H -0.0442 1.0157 0.4280 0.115 Uiso 1 1 calc R U . . .
C54 C 0.0134(12) 0.9872(10) 0.3388(9) 0.093(3) Uani 1 1 d . U . . .
H54 H 0.0269 1.0300 0.3125 0.111 Uiso 1 1 calc R U . . .
Au1' Au 1.30333(2) 0.25614(3) 0.28889(2) 0.03092(12) Uani 1 1 d . . . . .
P1' P 1.41792(18) 0.2363(2) 0.29388(17) 0.0451(9) Uani 1 1 d . . . . .
O1' O 1.0518(4) 0.2147(4) 0.3872(4) 0.0315(17) Uani 1 1 d . . . . .
O2' O 1.1133(4) 0.3424(5) 0.1461(4) 0.0346(18) Uani 1 1 d . . . . .
N1' N 1.1832(5) 0.3063(5) 0.2210(4) 0.0247(18) Uani 1 1 d . . . . .
N2' N 1.1592(4) 0.2362(5) 0.3340(4) 0.0225(17) Uani 1 1 d . . . . .
C1' C 1.2038(5) 0.2679(6) 0.2799(5) 0.024(2) Uani 1 1 d . . . . .
C2' C 1.0892(6) 0.2414(6) 0.3317(5) 0.026(2) Uani 1 1 d . . . . .
C3' C 1.0743(5) 0.2747(5) 0.2642(5) 0.022(2) Uani 1 1 d . . . . .
C4' C 1.1203(6) 0.3105(6) 0.2066(5) 0.026(2) Uani 1 1 d . . . . .
C5' C 1.0094(5) 0.2726(6) 0.2567(5) 0.025(2) Uani 1 1 d . . . . .
C6' C 0.9704(6) 0.3281(6) 0.2052(6) 0.029(2) Uani 1 1 d . . . . .
H6' H 0.9873 0.3677 0.1727 0.035 Uiso 1 1 calc R U . . .
C7' C 0.9080(6) 0.3271(6) 0.2004(6) 0.033(2) Uani 1 1 d . . . . .
H7' H 0.8824 0.3664 0.1653 0.040 Uiso 1 1 calc R U . . .
C8' C 0.8820(6) 0.2702(6) 0.2453(6) 0.027(2) Uani 1 1 d . . . . .
C9' C 0.9237(6) 0.2109(6) 0.2943(5) 0.025(2) Uani 1 1 d . . . . .
H9' H 0.9089 0.1694 0.3242 0.030 Uiso 1 1 calc R U . . .
C10' C 0.9856(6) 0.2125(6) 0.2994(6) 0.028(2) Uani 1 1 d . . . . .
H10' H 1.0129 0.1717 0.3327 0.034 Uiso 1 1 calc R U . . .
C11' C 0.8127(6) 0.2707(6) 0.2429(5) 0.025(2) Uani 1 1 d . . . . .
C12' C 0.7490(6) 0.3356(6) 0.2398(6) 0.032(2) Uani 1 1 d . . . . .
H12' H 0.7508 0.3797 0.2377 0.038 Uiso 1 1 calc R U . . .
C13' C 1.1831(6) 0.1903(6) 0.3986(5) 0.026(2) Uani 1 1 d . . . . .
C14' C 1.1685(6) 0.2259(7) 0.4446(6) 0.035(3) Uani 1 1 d . . . . .
C15' C 1.1956(7) 0.1796(9) 0.5043(6) 0.045(3) Uani 1 1 d . . . . .
H15' H 1.1883 0.2010 0.5363 0.054 Uiso 1 1 calc R U . . .
C16' C 1.2326(7) 0.1035(10) 0.5181(6) 0.054(4) Uani 1 1 d . . . . .
H16' H 1.2509 0.0733 0.5592 0.064 Uiso 1 1 calc R U . . .
C17' C 1.2440(7) 0.0698(8) 0.4729(7) 0.049(3) Uani 1 1 d . . . . .
H17' H 1.2690 0.0168 0.4838 0.059 Uiso 1 1 calc R U . . .
C18' C 1.2188(6) 0.1134(7) 0.4118(6) 0.034(3) Uani 1 1 d . . . . .
C19' C 1.1263(7) 0.3090(7) 0.4307(6) 0.042(3) Uani 1 1 d . . . . .
H19' H 1.1149 0.3317 0.3840 0.051 Uiso 1 1 calc R U . . .
C20' C 1.0521(8) 0.3254(9) 0.4834(8) 0.056(4) Uani 1 1 d . . . . .
H20D H 1.0260 0.3800 0.4728 0.083 Uiso 1 1 calc R U . . .
H20E H 1.0215 0.3045 0.4809 0.083 Uiso 1 1 calc R U . . .
H20F H 1.0614 0.3021 0.5300 0.083 Uiso 1 1 calc R U . . .
C21' C 1.1702(10) 0.3489(10) 0.4298(10) 0.073(5) Uani 1 1 d . . . . .
H21D H 1.1399 0.4027 0.4206 0.109 Uiso 1 1 calc R U . . .
H21E H 1.1831 0.3270 0.4747 0.109 Uiso 1 1 calc R U . . .
H21F H 1.2156 0.3424 0.3936 0.109 Uiso 1 1 calc R U . . .
C22' C 1.2319(8) 0.0760(7) 0.3610(7) 0.044(3) Uani 1 1 d . . . . .
H22' H 1.2113 0.1177 0.3204 0.053 Uiso 1 1 calc R U . . .
C23' C 1.3131(8) 0.0368(8) 0.3335(9) 0.064(5) Uani 1 1 d . . . . .
H23D H 1.3385 0.0720 0.3139 0.096 Uiso 1 1 calc R U . . .
H23E H 1.3350 -0.0066 0.3712 0.096 Uiso 1 1 calc R U . . .
H23F H 1.3184 0.0197 0.2976 0.096 Uiso 1 1 calc R U . . .
C24' C 1.1892(9) 0.0261(11) 0.3919(10) 0.075(5) Uani 1 1 d . . . . .
H24D H 1.1370 0.0542 0.4088 0.113 Uiso 1 1 calc R U . . .
H24E H 1.1928 0.0088 0.3567 0.113 Uiso 1 1 calc R U . . .
H24F H 1.2095 -0.0175 0.4304 0.113 Uiso 1 1 calc R U . . .
C25' C 1.2306(6) 0.3469(7) 0.1637(6) 0.035(3) Uani 1 1 d . . . . .
C26' C 1.2853(6) 0.3094(7) 0.1195(5) 0.033(3) Uani 1 1 d . . . . .
C27' C 1.3349(8) 0.3447(9) 0.0690(6) 0.047(3) Uani 1 1 d . . . . .
H27' H 1.3735 0.3210 0.0373 0.057 Uiso 1 1 calc R U . . .
C28' C 1.3278(10) 0.4112(10) 0.0657(8) 0.066(5) Uani 1 1 d . . . . .
H28' H 1.3627 0.4331 0.0325 0.079 Uiso 1 1 calc R U . . .
C29' C 1.2710(11) 0.4491(11) 0.1094(10) 0.081(6) Uani 1 1 d . . . . .
H29' H 1.2669 0.4965 0.1056 0.097 Uiso 1 1 calc R U . . .
C30' C 1.2202(10) 0.4170(9) 0.1587(10) 0.073(5) Uani 1 1 d . . . . .
C31' C 1.2924(7) 0.2359(8) 0.1201(6) 0.043(3) Uani 1 1 d . . . . .
H31' H 1.2528 0.2207 0.1591 0.052 Uiso 1 1 calc R U . . .
C32' C 1.3654(9) 0.1732(10) 0.1345(10) 0.071(5) Uani 1 1 d . . . . .
H32D H 1.3727 0.1687 0.1772 0.107 Uiso 1 1 calc R U . . .
H32E H 1.3650 0.1257 0.1398 0.107 Uiso 1 1 calc R U . . .
H32F H 1.4058 0.1845 0.0961 0.107 Uiso 1 1 calc R U . . .
C33' C 1.2775(10) 0.2462(12) 0.0549(8) 0.075(5) Uani 1 1 d . . . . .
H33D H 1.2297 0.2874 0.0476 0.112 Uiso 1 1 calc R U . . .
H33E H 1.3169 0.2583 0.0155 0.112 Uiso 1 1 calc R U . . .
H33F H 1.2761 0.1995 0.0592 0.112 Uiso 1 1 calc R U . . .
C34' C 1.1637(12) 0.4510(12) 0.2137(16) 0.125(12) Uani 1 1 d D . . . .
H34' H 1.1552 0.4071 0.2546 0.150 Uiso 1 1 calc R U . . .
C35' C 1.1785(16) 0.4877(16) 0.2391(13) 0.134(11) Uani 1 1 d . . . . .
H35D H 1.2255 0.4558 0.2541 0.201 Uiso 1 1 calc R U . . .
H35E H 1.1821 0.5348 0.2029 0.201 Uiso 1 1 calc R U . . .
H35F H 1.1385 0.4989 0.2784 0.201 Uiso 1 1 calc R U . . .
C36' C 1.096(2) 0.492(2) 0.190(2) 0.195(16) Uani 1 1 d D U . . .
H36D H 1.0898 0.4620 0.1729 0.292 Uiso 1 1 calc R U . . .
H36E H 1.0548 0.5034 0.2286 0.292 Uiso 1 1 calc R U . . .
H36F H 1.0984 0.5393 0.1531 0.292 Uiso 1 1 calc R U . . .
C37' C 1.4201(8) 0.2985(10) 0.3248(7) 0.051(4) Uani 1 1 d . . . . .
C38' C 1.4783(10) 0.2816(12) 0.3506(7) 0.069(5) Uani 1 1 d . . . . .
H38' H 1.5179 0.2339 0.3543 0.083 Uiso 1 1 calc R U . . .
C39' C 1.4811(12) 0.3303(13) 0.3707(8) 0.077(6) Uani 1 1 d . . . . .
H39' H 1.5212 0.3170 0.3891 0.092 Uiso 1 1 calc R U . . .
C40' C 1.4260(11) 0.3974(11) 0.3640(7) 0.062(5) Uani 1 1 d . . . . .
H40' H 1.4285 0.4319 0.3772 0.074 Uiso 1 1 calc R U . . .
C41' C 1.3640(13) 0.4204(13) 0.3383(8) 0.090(7) Uani 1 1 d . . . . .
H41' H 1.3246 0.4680 0.3356 0.108 Uiso 1 1 calc R U . . .
C42' C 1.3644(11) 0.3677(11) 0.3170(8) 0.069(5) Uani 1 1 d . . . . .
H42' H 1.3255 0.3808 0.2971 0.082 Uiso 1 1 calc R U . . .
C43' C 1.4616(7) 0.1410(11) 0.3463(7) 0.062(5) Uani 1 1 d . . . . .
C44' C 1.5388(8) 0.1020(12) 0.3370(7) 0.072(6) Uani 1 1 d . . . . .
H44' H 1.5710 0.1275 0.3041 0.086 Uiso 1 1 calc R U . . .
C45' C 1.5682(10) 0.0268(13) 0.3753(10) 0.090(7) Uani 1 1 d . . . . .
H45' H 1.6203 0.0000 0.3675 0.108 Uiso 1 1 calc R U . . .
C46' C 1.5209(11) -0.0095(14) 0.4253(11) 0.102(8) Uani 1 1 d . . . . .
H46' H 1.5412 -0.0601 0.4541 0.122 Uiso 1 1 calc R U . . .
C47' C 1.4478(10) 0.0257(13) 0.4335(11) 0.096(7) Uani 1 1 d . . . . .
H47' H 1.4164 -0.0005 0.4668 0.116 Uiso 1 1 calc R U . . .
C48' C 1.4176(9) 0.0991(12) 0.3943(8) 0.071(5) Uani 1 1 d . . . . .
H48' H 1.3652 0.1226 0.3997 0.085 Uiso 1 1 calc R U . . .
C49' C 1.4780(7) 0.2478(9) 0.2083(7) 0.048(4) Uani 1 1 d . . . . .
C50' C 1.5038(7) 0.1940(10) 0.1792(7) 0.055(4) Uani 1 1 d . . . . .
H50' H 1.4945 0.1488 0.2058 0.066 Uiso 1 1 calc R U . . .
C51' C 1.5436(8) 0.2046(11) 0.1110(7) 0.063(5) Uani 1 1 d . . . . .
H51' H 1.5612 0.1671 0.0911 0.075 Uiso 1 1 calc R U . . .
C52' C 1.5571(8) 0.2695(11) 0.0730(8) 0.065(5) Uani 1 1 d . . . . .
H52' H 1.5842 0.2770 0.0265 0.078 Uiso 1 1 calc R U . . .
C53' C 1.5316(9) 0.3244(11) 0.1013(8) 0.066(4) Uani 1 1 d . . . . .
H53' H 1.5410 0.3695 0.0745 0.079 Uiso 1 1 calc R U . . .
C54' C 1.4918(8) 0.3132(11) 0.1701(7) 0.061(4) Uani 1 1 d . . . . .
H54' H 1.4744 0.3504 0.1902 0.073 Uiso 1 1 calc R U . . .
Au1" Au 0.76996(5) -0.28751(3) 0.21966(4) 0.0205(2) Uani 0.742(3) 1 d . . P A 1
Au1B Au 0.7316(2) -0.28815(13) 0.2592(3) 0.0669(14) Uani 0.258(3) 1 d . . P A 2
P1" P 0.7980(2) -0.39315(19) 0.19845(18) 0.0458(8) Uani 1 1 d . . . . .
O1" O 0.6873(6) 0.0006(4) 0.1456(4) 0.050(3) Uani 1 1 d . . . . .
O2" O 0.7716(5) -0.1423(4) 0.3543(4) 0.038(2) Uani 1 1 d . . . . .
N1" N 0.7666(5) -0.1949(5) 0.2885(4) 0.0258(19) Uani 1 1 d . . . . .
N2" N 0.7187(5) -0.1239(5) 0.1937(4) 0.0257(18) Uani 1 1 d . . . . .
C1" C 0.7473(6) -0.1921(6) 0.2378(5) 0.030(2) Uani 1 1 d . . . . .
C2" C 0.7134(6) -0.0536(6) 0.1915(5) 0.030(2) Uani 1 1 d . . . . .
C3" C 0.7372(6) -0.0604(6) 0.2461(5) 0.024(2) Uani 1 1 d . . . . .
C4" C 0.7570(6) -0.1293(5) 0.3009(5) 0.025(2) Uani 1 1 d . . . . .
C5" C 0.7361(6) 0.0082(5) 0.2486(5) 0.025(2) Uani 1 1 d . . . . .
C6" C 0.7783(6) 0.0026(6) 0.2873(5) 0.026(2) Uani 1 1 d . . . . .
H6" H 0.8064 -0.0458 0.3143 0.032 Uiso 1 1 calc R U . . .
C7" C 0.7796(6) 0.0659(6) 0.2868(5) 0.026(2) Uani 1 1 d . . . . .
H7" H 0.8082 0.0598 0.3143 0.031 Uiso 1 1 calc R U . . .
C8" C 0.7409(5) 0.1384(6) 0.2479(5) 0.026(2) Uani 1 1 d . . . . .
C9" C 0.6985(5) 0.1442(5) 0.2087(5) 0.023(2) Uani 1 1 d . . . . .
H9" H 0.6711 0.1927 0.1813 0.027 Uiso 1 1 calc R U . . .
C10" C 0.6959(5) 0.0815(5) 0.2091(5) 0.023(2) Uani 1 1 d . . . . .
H10" H 0.6665 0.0875 0.1824 0.028 Uiso 1 1 calc R U . . .
C11" C 0.7445(6) 0.2076(6) 0.2449(6) 0.029(2) Uani 1 1 d . U . . .
C12" C 0.8092(6) 0.2055(6) 0.2471(6) 0.026(2) Uani 1 1 d . . . . .
H12" H 0.8516 0.1600 0.2515 0.031 Uiso 1 1 calc R U . . .
C13" C 0.6934(7) -0.1185(6) 0.1377(6) 0.037(3) Uani 1 1 d . . . . .
C14" C 0.6203(8) -0.1054(7) 0.1488(8) 0.048(3) Uani 1 1 d . . . . .
C15" C 0.5993(9) -0.1050(8) 0.0942(9) 0.058(4) Uani 1 1 d . . . . .
H15" H 0.5500 -0.0986 0.0992 0.070 Uiso 1 1 calc R U . . .
C16" C 0.6502(11) -0.1135(9) 0.0371(9) 0.068(5) Uani 1 1 d . . . . .
H16" H 0.6351 -0.1127 0.0019 0.082 Uiso 1 1 calc R U . . .
C17" C 0.7217(10) -0.1234(8) 0.0253(8) 0.057(4) Uani 1 1 d . . . . .
H17" H 0.7550 -0.1289 -0.0169 0.069 Uiso 1 1 calc R U . . .
C18" C 0.7460(8) -0.1254(7) 0.0758(6) 0.045(3) Uani 1 1 d . . . . .
C19" C 0.5663(8) -0.0912(10) 0.2135(10) 0.072(5) Uani 1 1 d . . . . .
H19" H 0.5937 -0.0915 0.2412 0.086 Uiso 1 1 calc R U . . .
C20" C 0.5009(13) -0.0164(13) 0.2011(13) 0.123(10) Uani 1 1 d . . . . .
H20G H 0.4684 -0.0114 0.2455 0.184 Uiso 1 1 calc R U . . .
H20H H 0.5190 0.0249 0.1758 0.184 Uiso 1 1 calc R U . . .
H20I H 0.4730 -0.0146 0.1738 0.184 Uiso 1 1 calc R U . . .
C21" C 0.5377(13) -0.1590(15) 0.2575(13) 0.127(10) Uani 1 1 d . . . . .
H21G H 0.5024 -0.1504 0.2999 0.190 Uiso 1 1 calc R U . . .
H21H H 0.5133 -0.1619 0.2303 0.190 Uiso 1 1 calc R U . . .
H21I H 0.5800 -0.2063 0.2695 0.190 Uiso 1 1 calc R U . . .
C22" C 0.8247(9) -0.1326(9) 0.0620(8) 0.063(4) Uani 1 1 d . . . . .
H22" H 0.8298 -0.1286 0.1026 0.076 Uiso 1 1 calc R U . . .
C23" C 0.8824(12) -0.2091(11) 0.0549(10) 0.105(8) Uani 1 1 d . . . . .
H23G H 0.8710 -0.2499 0.0960 0.158 Uiso 1 1 calc R U . . .
H23H H 0.8810 -0.2135 0.0138 0.158 Uiso 1 1 calc R U . . .
H23I H 0.9320 -0.2128 0.0504 0.158 Uiso 1 1 calc R U . . .
C24" C 0.8420(10) -0.0696(10) -0.0009(9) 0.078(5) Uani 1 1 d . . . . .
H24G H 0.8934 -0.0761 -0.0081 0.117 Uiso 1 1 calc R U . . .
H24H H 0.8355 -0.0706 -0.0414 0.117 Uiso 1 1 calc R U . . .
H24I H 0.8084 -0.0212 0.0060 0.117 Uiso 1 1 calc R U . . .
C25" C 0.8042(7) -0.2676(6) 0.3351(6) 0.034(3) Uani 1 1 d . . . . .
C26" C 0.8819(7) -0.2980(7) 0.3162(7) 0.041(3) Uani 1 1 d . . . . .
C27" C 0.9167(9) -0.3680(8) 0.3616(8) 0.056(4) Uani 1 1 d . . . . .
H27" H 0.9693 -0.3901 0.3515 0.067 Uiso 1 1 calc R U . . .
C28" C 0.8786(11) -0.4054(8) 0.4191(8) 0.062(5) Uani 1 1 d . . . . .
H28" H 0.9046 -0.4531 0.4485 0.075 Uiso 1 1 calc R U . . .
C29" C 0.8026(10) -0.3753(8) 0.4355(7) 0.057(4) Uani 1 1 d . . . . .
H29" H 0.7765 -0.4029 0.4757 0.068 Uiso 1 1 calc R U . . .
C30" C 0.7634(8) -0.3049(7) 0.3942(7) 0.045(3) Uani 1 1 d . . . . .
C31" C 0.9247(8) -0.2570(9) 0.2532(9) 0.062(4) Uani 1 1 d . . . . .
H31" H 0.8881 -0.2136 0.2253 0.074 Uiso 1 1 calc R U . . .
C32" C 0.9607(11) -0.2233(11) 0.2717(13) 0.094(7) Uani 1 1 d . . . . .
H32G H 0.9885 -0.1966 0.2294 0.142 Uiso 1 1 calc R U . . .
H32H H 0.9221 -0.1879 0.2955 0.142 Uiso 1 1 calc R U . . .
H32I H 0.9945 -0.2638 0.3020 0.142 Uiso 1 1 calc R U . . .
C33" C 0.9812(10) -0.3037(13) 0.2073(10) 0.088(6) Uani 1 1 d . . . . .
H33G H 1.0072 -0.2733 0.1669 0.132 Uiso 1 1 calc R U . . .
H33H H 1.0170 -0.3482 0.2333 0.132 Uiso 1 1 calc R U . . .
H33I H 0.9557 -0.3195 0.1920 0.132 Uiso 1 1 calc R U . . .
C34" C 0.6815(9) -0.2685(10) 0.4132(8) 0.069(5) Uani 1 1 d . . . . .
H34" H 0.6655 -0.2214 0.3738 0.082 Uiso 1 1 calc R U . . .
C35" C 0.6564(10) -0.2463(11) 0.4766(9) 0.087(6) Uani 1 1 d . . . . .
H35G H 0.6022 -0.2225 0.4874 0.130 Uiso 1 1 calc R U . . .
H35H H 0.6729 -0.2913 0.5159 0.130 Uiso 1 1 calc R U . . .
H35I H 0.6780 -0.2107 0.4673 0.130 Uiso 1 1 calc R U . . .
C36" C 0.6429(14) -0.3197(16) 0.4243(11) 0.125(10) Uani 1 1 d . . . . .
H36G H 0.5891 -0.2943 0.4367 0.188 Uiso 1 1 calc R U . . .
H36H H 0.6562 -0.3297 0.3815 0.188 Uiso 1 1 calc R U . . .
H36I H 0.6592 -0.3674 0.4615 0.188 Uiso 1 1 calc R U . . .
C37" C 0.8752(8) -0.4082(8) 0.1247(7) 0.049(3) Uani 1 1 d . . . . .
C38" C 0.9458(8) -0.4648(7) 0.1300(7) 0.050(3) Uani 1 1 d . . . . .
H38" H 0.9554 -0.4986 0.1743 0.060 Uiso 1 1 calc R U . . .
C39" C 1.0004(9) -0.4723(9) 0.0732(8) 0.059(4) Uani 1 1 d . . . . .
H39" H 1.0472 -0.5120 0.0781 0.071 Uiso 1 1 calc R U . . .
C40" C 0.9891(9) -0.4234(9) 0.0090(8) 0.062(4) Uani 1 1 d . . . . .
H40" H 1.0287 -0.4282 -0.0302 0.075 Uiso 1 1 calc R U . . .
C41" C 0.9215(9) -0.3678(9) 0.0005(8) 0.060(4) Uani 1 1 d . . . . .
H41" H 0.9131 -0.3365 -0.0446 0.071 Uiso 1 1 calc R U . . .
C42" C 0.8642(9) -0.3566(9) 0.0583(7) 0.059(4) Uani 1 1 d . . . . .
H42" H 0.8186 -0.3149 0.0528 0.070 Uiso 1 1 calc R U . . .
C43" C 0.8277(9) -0.4783(8) 0.2708(7) 0.051(3) Uani 1 1 d . . . . .
C44" C 0.8669(9) -0.4787(8) 0.3070(7) 0.056(4) Uani 1 1 d . . . . .
H44" H 0.8686 -0.4327 0.3004 0.067 Uiso 1 1 calc R U . . .
C45" C 0.9046(10) -0.5458(9) 0.3538(9) 0.069(5) Uani 1 1 d . . . . .
H45" H 0.9333 -0.5459 0.3775 0.083 Uiso 1 1 calc R U . . .
C46" C 0.8993(10) -0.6129(8) 0.3652(8) 0.063(5) Uani 1 1 d . . . . .
H46" H 0.9266 -0.6594 0.3947 0.076 Uiso 1 1 calc R U . . .
C47" C 0.8555(13) -0.6105(8) 0.3340(9) 0.083(6) Uani 1 1 d . . . . .
H47" H 0.8476 -0.6547 0.3453 0.100 Uiso 1 1 calc R U . . .
C48" C 0.8210(12) -0.5436(8) 0.2846(11) 0.084(6) Uani 1 1 d . . . . .
H48" H 0.7927 -0.5439 0.2608 0.101 Uiso 1 1 calc R U . . .
C49" C 0.7232(9) -0.3903(7) 0.1756(7) 0.051(4) Uani 1 1 d . . . . .
C50" C 0.6524(9) -0.3369(10) 0.1869(8) 0.058(4) Uani 1 1 d . . . . .
H50" H 0.6422 -0.3055 0.2110 0.070 Uiso 1 1 calc R U . . .
C51" C 0.5959(10) -0.3291(12) 0.1630(10) 0.081(6) Uani 1 1 d . . . . .
H51" H 0.5481 -0.2909 0.1687 0.098 Uiso 1 1 calc R U . . .
C52" C 0.6113(10) -0.3787(11) 0.1305(7) 0.061(5) Uani 1 1 d . . . . .
H52" H 0.5735 -0.3753 0.1151 0.074 Uiso 1 1 calc R U . . .
C53" C 0.6797(12) -0.4308(11) 0.1214(10) 0.076(5) Uani 1 1 d . . . . .
H53" H 0.6894 -0.4635 0.0988 0.091 Uiso 1 1 calc R U . . .
C54" C 0.7364(11) -0.4390(9) 0.1433(9) 0.067(5) Uani 1 1 d . . . . .
H54" H 0.7839 -0.4772 0.1366 0.080 Uiso 1 1 calc R U . . .
C55 C 0.7816(12) 0.3649(14) 0.0468(12) 0.098(3) Uani 1 1 d . U . . .
H55 H 0.7381 0.4085 0.0495 0.118 Uiso 1 1 calc R U . . .
C56 C 0.7780(12) 0.2947(13) 0.0715(12) 0.095(3) Uani 1 1 d . U . . .
H56 H 0.7313 0.2898 0.0898 0.114 Uiso 1 1 calc R U . . .
C57 C 0.8436(12) 0.2307(14) 0.0696(12) 0.094(3) Uani 1 1 d . U . . .
H57 H 0.8413 0.1823 0.0875 0.112 Uiso 1 1 calc R U . . .
C58 C 0.9091(12) 0.2383(14) 0.0425(12) 0.095(3) Uani 1 1 d . U . . .
H58 H 0.9533 0.1950 0.0414 0.114 Uiso 1 1 calc R U . . .
C59 C 0.9133(13) 0.3094(13) 0.0156(12) 0.098(3) Uani 1 1 d . U . . .
H59 H 0.9599 0.3149 -0.0040 0.117 Uiso 1 1 calc R U . . .
C60 C 0.8505(12) 0.3692(14) 0.0182(12) 0.099(3) Uani 1 1 d . U . . .
H60 H 0.8535 0.4174 -0.0008 0.119 Uiso 1 1 calc R U . . .
C61 C 0.5771(14) 0.5822(19) 0.3806(12) 0.153(5) Uani 1 1 d D U . . .
H61 H 0.5570 0.6241 0.3433 0.183 Uiso 1 1 calc R U . . .
C62 C 0.6449(15) 0.5264(16) 0.3708(13) 0.153(5) Uani 1 1 d D U . . .
H62 H 0.6712 0.5277 0.3249 0.184 Uiso 1 1 calc R U . . .
C63 C 0.6764(15) 0.4686(18) 0.4245(10) 0.153(5) Uani 1 1 d D U . . .
H63 H 0.7230 0.4302 0.4157 0.184 Uiso 1 1 calc R U . . .
C64 C 0.6403(14) 0.4667(18) 0.4909(12) 0.153(5) Uani 1 1 d D U . . .
H64 H 0.6627 0.4280 0.5283 0.184 Uiso 1 1 calc R U . . .
C65 C 0.5716(14) 0.5206(16) 0.5034(13) 0.153(5) Uani 1 1 d D U . . .
H65 H 0.5464 0.5214 0.5490 0.183 Uiso 1 1 calc R U . . .
C66 C 0.5404(15) 0.5734(19) 0.4481(10) 0.153(5) Uani 1 1 d D U . . .
H66 H 0.4901 0.6060 0.4571 0.184 Uiso 1 1 calc R U . . .
C67 C 0.6432(17) 0.146(2) 0.4461(15) 0.080(5) Uani 0.5 1 d D U P . .
H67 H 0.6410 0.1150 0.4279 0.096 Uiso 0.5 1 calc R U P . .
C68 C 0.700(2) 0.1700(18) 0.4241(17) 0.080(5) Uani 0.5 1 d D U P . .
H68 H 0.7459 0.1410 0.4016 0.096 Uiso 0.5 1 calc R U P . .
C69 C 0.6999(18) 0.2306(17) 0.4300(16) 0.080(5) Uani 0.5 1 d D U P . .
H69 H 0.7388 0.2493 0.4075 0.096 Uiso 0.5 1 calc R U P . .
C70 C 0.6354(16) 0.260(2) 0.4733(15) 0.080(5) Uani 0.5 1 d D U P . .
H70 H 0.6246 0.3086 0.4733 0.096 Uiso 0.5 1 calc R U P . .
C71 C 0.585(2) 0.2263(17) 0.5165(16) 0.080(5) Uani 0.5 1 d D U P . .
H71 H 0.5507 0.2394 0.5556 0.096 Uiso 0.5 1 calc R U P . .
C72 C 0.5896(19) 0.1715(18) 0.4981(15) 0.080(5) Uani 0.5 1 d D U P . .
H72 H 0.5528 0.1499 0.5231 0.096 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
Au1 C1 2.050(9) . ?
Au1 P1 2.281(3) . ?
P1 C43 1.825(11) . ?
P1 C37 1.828(12) . ?
P1 C49 1.830(15) . ?
O1 C2 1.238(14) . ?
O2 C4 1.236(12) . ?
N1 C1 1.346(13) . ?
N1 C4 1.442(12) . ?
N1 C25 1.447(13) . ?
N2 C1 1.319(13) . ?
N2 C13 1.447(15) . ?
N2 C2 1.456(14) . ?
C2 C3 1.414(16) . ?
C3 C4 1.404(15) . ?
C3 C5 1.470(14) . ?
C5 C6 1.388(15) . ?
C5 C10 1.404(16) . ?
C6 C7 1.397(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(15) . ?
C8 C11 1.480(14) . ?
C9 C10 1.388(15) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12' 1.383(15) . ?
C11 C12 1.411(13) . ?
C12 C11" 1.378(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 C18 1.41(2) . ?
C14 C15 1.40(2) . ?
C14 C19 1.51(2) . ?
C15 C16 1.36(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.50(2) . ?
C19 C21 1.50(2) . ?
C19 C20 1.52(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.49(2) . ?
C22 C24 1.50(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.395(15) . ?
C25 C26 1.409(14) . ?
C26 C27 1.385(16) . ?
C26 C31 1.511(16) . ?
C27 C28 1.374(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.414(17) . ?
C29 H29 0.9500 . ?
C30 C34 1.501(17) . ?
C31 C32 1.512(18) . ?
C31 C33 1.516(17) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.505(18) . ?
C34 C36 1.510(19) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.374(17) . ?
C37 C38 1.380(16) . ?
C38 C39 1.375(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.39(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.381(16) . ?
C43 C48 1.392(15) . ?
C44 C45 1.395(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(18) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.32(3) . ?
C49 C50 1.34(2) . ?
C50 C51 1.43(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.28(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.40(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.43(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Au1' C1' 2.077(10) . ?
Au1' P1' 2.288(3) . ?
P1' C43' 1.798(18) . ?
P1' C37' 1.798(15) . ?
P1' C49' 1.815(13) . ?
O1' C2' 1.227(12) . ?
O2' C4' 1.234(12) . ?
N1' C1' 1.305(13) . ?
N1' C4' 1.443(13) . ?
N1' C25' 1.490(12) . ?
N2' C1' 1.336(13) . ?
N2' C13' 1.447(13) . ?
N2' C2' 1.450(12) . ?
C2' C3' 1.431(14) . ?
C3' C4' 1.423(14) . ?
C3' C5' 1.473(14) . ?
C5' C6' 1.399(15) . ?
C5' C10' 1.400(14) . ?
C6' C7' 1.377(15) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.379(15) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.409(15) . ?
C8' C11' 1.484(14) . ?
C9' C10' 1.376(14) . ?
C9' H9' 0.9500 . ?
C10' H10' 0.9500 . ?
C11' C12' 1.390(15) . ?
C11' C12" 1.402(14) . ?
C12' H12' 0.9500 . ?
C13' C18' 1.384(16) . ?
C13' C14' 1.412(15) . ?
C14' C15' 1.388(17) . ?
C14' C19' 1.502(18) . ?
C15' C16' 1.37(2) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.39(2) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.392(17) . ?
C17' H17' 0.9500 . ?
C18' C22' 1.551(16) . ?
C19' C21' 1.534(18) . ?
C19' C20' 1.539(17) . ?
C19' H19' 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C24' 1.49(2) . ?
C22' C23' 1.509(19) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C30' 1.37(2) . ?
C25' C26' 1.379(17) . ?
C26' C27' 1.417(15) . ?
C26' C31' 1.512(17) . ?
C27' C28' 1.34(2) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.39(3) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.39(2) . ?
C29' H29' 0.9500 . ?
C30' C34' 1.52(3) . ?
C31' C32' 1.51(2) . ?
C31' C33' 1.510(19) . ?
C31' H31' 1.0000 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' C35' 1.36(3) . ?
C34' C36' 1.420(18) . ?
C34' H34' 1.0000 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' C42' 1.36(2) . ?
C37' C38' 1.38(2) . ?
C38' C39' 1.36(2) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.33(3) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.41(3) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.42(2) . ?
C41' H41' 0.9500 . ?
C42' H42' 0.9500 . ?
C43' C48' 1.40(2) . ?
C43' C44' 1.407(19) . ?
C44' C45' 1.38(3) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.39(3) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.33(2) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.36(3) . ?
C47' H47' 0.9500 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.37(2) . ?
C49' C54' 1.38(2) . ?
C50' C51' 1.394(19) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.36(2) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.38(2) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.40(2) . ?
C53' H53' 0.9500 . ?
C54' H54' 0.9500 . ?
Au1" C1" 2.073(12) . ?
Au1" P1" 2.290(3) . ?
Au1B C1" 2.065(12) . ?
Au1B P1" 2.686(5) . ?
P1" C49" 1.815(15) . ?
P1" C43" 1.821(14) . ?
P1" C37" 1.831(15) . ?
O1" C2" 1.199(13) . ?
O2" C4" 1.225(12) . ?
N1" C1" 1.318(13) . ?
N1" C25" 1.452(13) . ?
N1" C4" 1.470(12) . ?
N2" C1" 1.329(13) . ?
N2" C2" 1.446(14) . ?
N2" C13" 1.486(14) . ?
C2" C3" 1.420(14) . ?
C3" C4" 1.414(14) . ?
C3" C5" 1.497(13) . ?
C5" C6" 1.404(14) . ?
C5" C10" 1.412(14) . ?
C6" C7" 1.375(14) . ?
C6" H6" 0.9500 . ?
C7" C8" 1.390(14) . ?
C7" H7" 0.9500 . ?
C8" C9" 1.415(15) . ?
C8" C11" 1.503(15) . ?
C9" C10" 1.378(14) . ?
C9" H9" 0.9500 . ?
C10" H10" 0.9500 . ?
C11" C12" 1.368(14) . ?
C12" H12" 0.9500 . ?
C13" C14" 1.368(18) . ?
C13" C18" 1.412(18) . ?
C14" C15" 1.45(2) . ?
C14" C19" 1.50(2) . ?
C15" C16" 1.33(2) . ?
C15" H15" 0.9500 . ?
C16" C17" 1.35(2) . ?
C16" H16" 0.9500 . ?
C17" C18" 1.391(18) . ?
C17" H17" 0.9500 . ?
C18" C22" 1.51(2) . ?
C19" C20" 1.52(2) . ?
C19" C21" 1.59(3) . ?
C19" H19" 1.0000 . ?
C20" H20G 0.9800 . ?
C20" H20H 0.9800 . ?
C20" H20I 0.9800 . ?
C21" H21G 0.9800 . ?
C21" H21H 0.9800 . ?
C21" H21I 0.9800 . ?
C22" C24" 1.51(2) . ?
C22" C23" 1.54(2) . ?
C22" H22" 1.0000 . ?
C23" H23G 0.9800 . ?
C23" H23H 0.9800 . ?
C23" H23I 0.9800 . ?
C24" H24G 0.9800 . ?
C24" H24H 0.9800 . ?
C24" H24I 0.9800 . ?
C25" C30" 1.391(17) . ?
C25" C26" 1.404(18) . ?
C26" C27" 1.394(17) . ?
C26" C31" 1.49(2) . ?
C27" C28" 1.35(2) . ?
C27" H27" 0.9500 . ?
C28" C29" 1.37(2) . ?
C28" H28" 0.9500 . ?
C29" C30" 1.389(18) . ?
C29" H29" 0.9500 . ?
C30" C34" 1.48(2) . ?
C31" C33" 1.52(2) . ?
C31" C32" 1.53(2) . ?
C31" H31" 1.0000 . ?
C32" H32G 0.9800 . ?
C32" H32H 0.9800 . ?
C32" H32I 0.9800 . ?
C33" H33G 0.9800 . ?
C33" H33H 0.9800 . ?
C33" H33I 0.9800 . ?
C34" C35" 1.52(3) . ?
C34" C36" 1.55(3) . ?
C34" H34" 1.0000 . ?
C35" H35G 0.9800 . ?
C35" H35H 0.9800 . ?
C35" H35I 0.9800 . ?
C36" H36G 0.9800 . ?
C36" H36H 0.9800 . ?
C36" H36I 0.9800 . ?
C37" C38" 1.403(19) . ?
C37" C42" 1.410(19) . ?
C38" C39" 1.35(2) . ?
C38" H38" 0.9500 . ?
C39" C40" 1.36(2) . ?
C39" H39" 0.9500 . ?
C40" C41" 1.36(2) . ?
C40" H40" 0.9500 . ?
C41" C42" 1.40(2) . ?
C41" H41" 0.9500 . ?
C42" H42" 0.9500 . ?
C43" C48" 1.36(2) . ?
C43" C44" 1.37(2) . ?
C44" C45" 1.40(2) . ?
C44" H44" 0.9500 . ?
C45" C46" 1.40(2) . ?
C45" H45" 0.9500 . ?
C46" C47" 1.33(2) . ?
C46" H46" 0.9500 . ?
C47" C48" 1.40(2) . ?
C47" H47" 0.9500 . ?
C48" H48" 0.9500 . ?
C49" C50" 1.39(2) . ?
C49" C54" 1.40(2) . ?
C50" C51" 1.40(2) . ?
C50" H50" 0.9500 . ?
C51" C52" 1.41(3) . ?
C51" H51" 0.9500 . ?
C52" C53" 1.34(3) . ?
C52" H52" 0.9500 . ?
C53" C54" 1.37(2) . ?
C53" H53" 0.9500 . ?
C54" H54" 0.9500 . ?
C55 C60 1.37(3) . ?
C55 C56 1.38(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.41(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.33(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.33(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.369(12) . ?
C61 C62 1.369(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.371(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.371(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(12) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.370(10) . ?
C67 C72 1.377(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.374(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.376(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 177.3(3) . . ?
C43 P1 C37 107.9(5) . . ?
C43 P1 C49 104.9(7) . . ?
C37 P1 C49 105.9(9) . . ?
C43 P1 Au1 115.3(4) . . ?
C37 P1 Au1 110.2(4) . . ?
C49 P1 Au1 112.0(7) . . ?
C1 N1 C4 125.7(9) . . ?
C1 N1 C25 117.3(8) . . ?
C4 N1 C25 116.9(8) . . ?
C1 N2 C13 118.0(9) . . ?
C1 N2 C2 125.1(9) . . ?
C13 N2 C2 116.8(9) . . ?
N2 C1 N1 116.6(9) . . ?
N2 C1 Au1 121.3(7) . . ?
N1 C1 Au1 122.1(7) . . ?
O1 C2 C3 128.1(10) . . ?
O1 C2 N2 116.2(10) . . ?
C3 C2 N2 115.7(9) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 C5 119.7(10) . . ?
C2 C3 C5 118.9(10) . . ?
O2 C4 C3 128.5(9) . . ?
O2 C4 N1 116.1(9) . . ?
C3 C4 N1 115.4(9) . . ?
C6 C5 C10 117.7(9) . . ?
C6 C5 C3 122.1(10) . . ?
C10 C5 C3 120.2(10) . . ?
C5 C6 C7 120.9(10) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.5(10) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 117.8(9) . . ?
C7 C8 C11 120.4(10) . . ?
C9 C8 C11 121.7(10) . . ?
C10 C9 C8 121.6(10) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 120.5(10) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12' C11 C12 119.0(9) . . ?
C12' C11 C8 121.1(9) . . ?
C12 C11 C8 119.9(9) . . ?
C11" C12 C11 119.4(9) . . ?
C11" C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 123.8(13) . . ?
C14 C13 N2 119.5(13) . . ?
C18 C13 N2 116.6(12) . . ?
C13 C14 C15 116.2(17) . . ?
C13 C14 C19 123.0(12) . . ?
C15 C14 C19 120.8(16) . . ?
C16 C15 C14 122.1(19) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 121.1(17) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C13 117.2(16) . . ?
C17 C18 C22 122.2(18) . . ?
C13 C18 C22 120.5(13) . . ?
C21 C19 C14 111.7(15) . . ?
C21 C19 C20 112.1(14) . . ?
C14 C19 C20 109.9(14) . . ?
C21 C19 H19 107.7 . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 114.4(14) . . ?
C23 C22 C24 111.9(16) . . ?
C18 C22 C24 112.1(15) . . ?
C23 C22 H22 105.9 . . ?
C18 C22 H22 105.9 . . ?
C24 C22 H22 105.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 123.9(10) . . ?
C30 C25 N1 117.9(9) . . ?
C26 C25 N1 118.3(9) . . ?
C27 C26 C25 117.2(11) . . ?
C27 C26 C31 120.8(10) . . ?
C25 C26 C31 122.0(10) . . ?
C28 C27 C26 120.6(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.9(12) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.6(12) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 116.7(11) . . ?
C25 C30 C34 122.5(11) . . ?
C29 C30 C34 120.7(11) . . ?
C26 C31 C32 111.6(11) . . ?
C26 C31 C33 111.9(10) . . ?
C32 C31 C33 110.4(11) . . ?
C26 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.4(12) . . ?
C30 C34 C36 112.1(12) . . ?
C35 C34 C36 110.4(12) . . ?
C30 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.1(12) . . ?
C42 C37 P1 122.3(10) . . ?
C38 C37 P1 117.6(9) . . ?
C39 C38 C37 119.3(12) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.6(13) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.1(14) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.9(14) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.0(14) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 118.8(11) . . ?
C44 C43 P1 118.6(8) . . ?
C48 C43 P1 122.5(9) . . ?
C43 C44 C45 120.8(11) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 119.2(13) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.5(12) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 120.7(12) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.0(12) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 120.6(16) . . ?
C54 C49 P1 121.6(13) . . ?
C50 C49 P1 117.8(14) . . ?
C49 C50 C51 117.8(19) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 H50 121.1 . . ?
C52 C51 C50 123.7(17) . . ?
C52 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
C51 C52 C53 118.6(16) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 118.0(18) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C49 C54 C53 121.1(17) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C1' Au1' P1' 175.2(3) . . ?
C43' P1' C37' 108.1(7) . . ?
C43' P1' C49' 106.0(7) . . ?
C37' P1' C49' 105.9(6) . . ?
C43' P1' Au1' 110.7(5) . . ?
C37' P1' Au1' 115.7(5) . . ?
C49' P1' Au1' 109.8(4) . . ?
C1' N1' C4' 125.5(9) . . ?
C1' N1' C25' 116.6(9) . . ?
C4' N1' C25' 117.9(9) . . ?
C1' N2' C13' 118.7(8) . . ?
C1' N2' C2' 124.3(8) . . ?
C13' N2' C2' 117.0(8) . . ?
N1' C1' N2' 118.2(9) . . ?
N1' C1' Au1' 120.8(7) . . ?
N2' C1' Au1' 121.0(7) . . ?
O1' C2' C3' 128.6(9) . . ?
O1' C2' N2' 116.1(9) . . ?
C3' C2' N2' 115.2(9) . . ?
C4' C3' C2' 120.5(9) . . ?
C4' C3' C5' 121.3(9) . . ?
C2' C3' C5' 118.2(9) . . ?
O2' C4' C3' 127.4(9) . . ?
O2' C4' N1' 117.2(9) . . ?
C3' C4' N1' 115.4(9) . . ?
C6' C5' C10' 116.4(9) . . ?
C6' C5' C3' 122.3(9) . . ?
C10' C5' C3' 121.2(9) . . ?
C7' C6' C5' 121.8(10) . . ?
C7' C6' H6' 119.1 . . ?
C5' C6' H6' 119.1 . . ?
C6' C7' C8' 121.5(10) . . ?
C6' C7' H7' 119.3 . . ?
C8' C7' H7' 119.3 . . ?
C7' C8' C9' 117.5(9) . . ?
C7' C8' C11' 121.9(10) . . ?
C9' C8' C11' 120.6(9) . . ?
C10' C9' C8' 120.8(10) . . ?
C10' C9' H9' 119.6 . . ?
C8' C9' H9' 119.6 . . ?
C9' C10' C5' 121.8(10) . . ?
C9' C10' H10' 119.1 . . ?
C5' C10' H10' 119.1 . . ?
C12' C11' C12" 119.0(10) . . ?
C12' C11' C8' 119.7(9) . . ?
C12" C11' C8' 121.2(9) . . ?
C11 C12' C11' 121.1(10) . . ?
C11 C12' H12' 119.4 . . ?
C11' C12' H12' 119.4 . . ?
C18' C13' C14' 123.9(10) . . ?
C18' C13' N2' 117.4(9) . . ?
C14' C13' N2' 118.7(10) . . ?
C15' C14' C13' 116.2(12) . . ?
C15' C14' C19' 121.0(11) . . ?
C13' C14' C19' 122.9(11) . . ?
C16' C15' C14' 121.3(12) . . ?
C16' C15' H15' 119.4 . . ?
C14' C15' H15' 119.4 . . ?
C15' C16' C17' 121.2(12) . . ?
C15' C16' H16' 119.4 . . ?
C17' C16' H16' 119.4 . . ?
C16' C17' C18' 120.2(13) . . ?
C16' C17' H17' 119.9 . . ?
C18' C17' H17' 119.9 . . ?
C13' C18' C17' 117.2(11) . . ?
C13' C18' C22' 122.4(10) . . ?
C17' C18' C22' 120.4(12) . . ?
C14' C19' C21' 113.3(12) . . ?
C14' C19' C20' 111.7(11) . . ?
C21' C19' C20' 108.9(11) . . ?
C14' C19' H19' 107.6 . . ?
C21' C19' H19' 107.6 . . ?
C20' C19' H19' 107.6 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C24' C22' C23' 112.8(11) . . ?
C24' C22' C18' 111.1(11) . . ?
C23' C22' C18' 112.8(12) . . ?
C24' C22' H22' 106.5 . . ?
C23' C22' H22' 106.5 . . ?
C18' C22' H22' 106.5 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30' C25' C26' 123.5(11) . . ?
C30' C25' N1' 119.8(12) . . ?
C26' C25' N1' 116.6(10) . . ?
C25' C26' C27' 116.8(11) . . ?
C25' C26' C31' 123.9(10) . . ?
C27' C26' C31' 119.3(11) . . ?
C28' C27' C26' 120.3(14) . . ?
C28' C27' H27' 119.8 . . ?
C26' C27' H27' 119.8 . . ?
C27' C28' C29' 122.0(13) . . ?
C27' C28' H28' 119.0 . . ?
C29' C28' H28' 119.0 . . ?
C28' C29' C30' 119.4(16) . . ?
C28' C29' H29' 120.3 . . ?
C30' C29' H29' 120.3 . . ?
C25' C30' C29' 117.8(17) . . ?
C25' C30' C34' 120.2(14) . . ?
C29' C30' C34' 121.1(16) . . ?
C32' C31' C33' 112.4(13) . . ?
C32' C31' C26' 112.6(11) . . ?
C33' C31' C26' 111.2(12) . . ?
C32' C31' H31' 106.7 . . ?
C33' C31' H31' 106.7 . . ?
C26' C31' H31' 106.7 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C35' C34' C36' 114(2) . . ?
C35' C34' C30' 122(2) . . ?
C36' C34' C30' 105(3) . . ?
C35' C34' H34' 104.6 . . ?
C36' C34' H34' 104.6 . . ?
C30' C34' H34' 104.6 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C42' C37' C38' 119.2(16) . . ?
C42' C37' P1' 117.7(12) . . ?
C38' C37' P1' 122.9(14) . . ?
C39' C38' C37' 122(2) . . ?
C39' C38' H38' 118.8 . . ?
C37' C38' H38' 118.8 . . ?
C40' C39' C38' 118.1(18) . . ?
C40' C39' H39' 120.9 . . ?
C38' C39' H39' 120.9 . . ?
C39' C40' C41' 124.0(16) . . ?
C39' C40' H40' 118.0 . . ?
C41' C40' H40' 118.0 . . ?
C40' C41' C42' 116(2) . . ?
C40' C41' H41' 122.2 . . ?
C42' C41' H41' 122.2 . . ?
C37' C42' C41' 120.6(18) . . ?
C37' C42' H42' 119.7 . . ?
C41' C42' H42' 119.7 . . ?
C48' C43' C44' 116.7(17) . . ?
C48' C43' P1' 119.2(11) . . ?
C44' C43' P1' 123.7(13) . . ?
C45' C44' C43' 120.4(17) . . ?
C45' C44' H44' 119.8 . . ?
C43' C44' H44' 119.8 . . ?
C44' C45' C46' 119.5(16) . . ?
C44' C45' H45' 120.2 . . ?
C46' C45' H45' 120.2 . . ?
C47' C46' C45' 121(2) . . ?
C47' C46' H46' 119.6 . . ?
C45' C46' H46' 119.6 . . ?
C46' C47' C48' 121(2) . . ?
C46' C47' H47' 119.7 . . ?
C48' C47' H47' 119.7 . . ?
C47' C48' C43' 121.8(16) . . ?
C47' C48' H48' 119.1 . . ?
C43' C48' H48' 119.1 . . ?
C50' C49' C54' 119.8(13) . . ?
C50' C49' P1' 119.3(12) . . ?
C54' C49' P1' 120.5(11) . . ?
C49' C50' C51' 120.9(17) . . ?
C49' C50' H50' 119.6 . . ?
C51' C50' H50' 119.6 . . ?
C52' C51' C50' 119.3(16) . . ?
C52' C51' H51' 120.3 . . ?
C50' C51' H51' 120.3 . . ?
C51' C52' C53' 120.7(14) . . ?
C51' C52' H52' 119.7 . . ?
C53' C52' H52' 119.7 . . ?
C52' C53' C54' 119.6(17) . . ?
C52' C53' H53' 120.2 . . ?
C54' C53' H53' 120.2 . . ?
C49' C54' C53' 119.6(16) . . ?
C49' C54' H54' 120.2 . . ?
C53' C54' H54' 120.2 . . ?
C1" Au1" P1" 178.5(3) . . ?
C1" Au1B P1" 132.9(4) . . ?
C49" P1" C43" 110.5(6) . . ?
C49" P1" C37" 102.7(7) . . ?
C43" P1" C37" 104.2(7) . . ?
C49" P1" Au1" 113.3(5) . . ?
C43" P1" Au1" 111.5(5) . . ?
C37" P1" Au1" 114.0(5) . . ?
C49" P1" Au1B 104.1(5) . . ?
C43" P1" Au1B 100.8(5) . . ?
C37" P1" Au1B 133.7(5) . . ?
C1" N1" C25" 119.3(9) . . ?
C1" N1" C4" 125.5(9) . . ?
C25" N1" C4" 115.1(8) . . ?
C1" N2" C2" 126.9(9) . . ?
C1" N2" C13" 117.6(9) . . ?
C2" N2" C13" 115.5(8) . . ?
N1" C1" N2" 116.1(10) . . ?
N1" C1" Au1B 112.6(7) . . ?
N2" C1" Au1B 127.3(8) . . ?
N1" C1" Au1" 123.1(7) . . ?
N2" C1" Au1" 120.5(7) . . ?
O1" C2" C3" 131.2(11) . . ?
O1" C2" N2" 114.6(10) . . ?
C3" C2" N2" 114.1(9) . . ?
C4" C3" C2" 121.6(9) . . ?
C4" C3" C5" 119.0(9) . . ?
C2" C3" C5" 119.2(9) . . ?
O2" C4" C3" 129.2(9) . . ?
O2" C4" N1" 116.2(8) . . ?
C3" C4" N1" 114.3(9) . . ?
C6" C5" C10" 117.0(9) . . ?
C6" C5" C3" 121.4(9) . . ?
C10" C5" C3" 121.5(9) . . ?
C7" C6" C5" 121.0(9) . . ?
C7" C6" H6" 119.5 . . ?
C5" C6" H6" 119.5 . . ?
C6" C7" C8" 122.9(10) . . ?
C6" C7" H7" 118.6 . . ?
C8" C7" H7" 118.6 . . ?
C7" C8" C9" 116.2(10) . . ?
C7" C8" C11" 123.2(10) . . ?
C9" C8" C11" 120.6(9) . . ?
C10" C9" C8" 121.7(9) . . ?
C10" C9" H9" 119.1 . . ?
C8" C9" H9" 119.1 . . ?
C9" C10" C5" 121.2(9) . . ?
C9" C10" H10" 119.4 . . ?
C5" C10" H10" 119.4 . . ?
C12" C11" C12 121.5(10) . . ?
C12" C11" C8" 120.0(10) . . ?
C12 C11" C8" 118.5(9) . . ?
C11" C12" C11' 119.8(10) . . ?
C11" C12" H12" 120.1 . . ?
C11' C12" H12" 120.1 . . ?
C14" C13" C18" 124.2(12) . . ?
C14" C13" N2" 117.9(12) . . ?
C18" C13" N2" 117.8(11) . . ?
C13" C14" C15" 115.7(14) . . ?
C13" C14" C19" 120.9(12) . . ?
C15" C14" C19" 123.4(13) . . ?
C16" C15" C14" 118.9(15) . . ?
C16" C15" H15" 120.5 . . ?
C14" C15" H15" 120.5 . . ?
C15" C16" C17" 124.9(15) . . ?
C15" C16" H16" 117.5 . . ?
C17" C16" H16" 117.5 . . ?
C16" C17" C18" 119.3(16) . . ?
C16" C17" H17" 120.3 . . ?
C18" C17" H17" 120.3 . . ?
C17" C18" C13" 116.7(14) . . ?
C17" C18" C22" 119.9(13) . . ?
C13" C18" C22" 123.4(11) . . ?
C14" C19" C20" 114.4(15) . . ?
C14" C19" C21" 108.6(17) . . ?
C20" C19" C21" 110.2(17) . . ?
C14" C19" H19" 107.8 . . ?
C20" C19" H19" 107.8 . . ?
C21" C19" H19" 107.8 . . ?
C19" C20" H20G 109.5 . . ?
C19" C20" H20H 109.5 . . ?
H20G C20" H20H 109.5 . . ?
C19" C20" H20I 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
C19" C21" H21G 109.5 . . ?
C19" C21" H21H 109.5 . . ?
H21G C21" H21H 109.5 . . ?
C19" C21" H21I 109.5 . . ?
H21G C21" H21I 109.5 . . ?
H21H C21" H21I 109.5 . . ?
C24" C22" C18" 111.8(13) . . ?
C24" C22" C23" 109.8(14) . . ?
C18" C22" C23" 112.7(16) . . ?
C24" C22" H22" 107.4 . . ?
C18" C22" H22" 107.4 . . ?
C23" C22" H22" 107.4 . . ?
C22" C23" H23G 109.5 . . ?
C22" C23" H23H 109.5 . . ?
H23G C23" H23H 109.5 . . ?
C22" C23" H23I 109.5 . . ?
H23G C23" H23I 109.5 . . ?
H23H C23" H23I 109.5 . . ?
C22" C24" H24G 109.5 . . ?
C22" C24" H24H 109.5 . . ?
H24G C24" H24H 109.5 . . ?
C22" C24" H24I 109.5 . . ?
H24G C24" H24I 109.5 . . ?
H24H C24" H24I 109.5 . . ?
C30" C25" C26" 122.9(11) . . ?
C30" C25" N1" 120.2(11) . . ?
C26" C25" N1" 116.8(10) . . ?
C27" C26" C25" 115.8(13) . . ?
C27" C26" C31" 122.0(13) . . ?
C25" C26" C31" 122.2(11) . . ?
C28" C27" C26" 122.6(15) . . ?
C28" C27" H27" 118.7 . . ?
C26" C27" H27" 118.7 . . ?
C27" C28" C29" 120.5(13) . . ?
C27" C28" H28" 119.8 . . ?
C29" C28" H28" 119.8 . . ?
C28" C29" C30" 120.9(14) . . ?
C28" C29" H29" 119.6 . . ?
C30" C29" H29" 119.6 . . ?
C29" C30" C25" 117.3(14) . . ?
C29" C30" C34" 122.1(13) . . ?
C25" C30" C34" 120.5(11) . . ?
C26" C31" C33" 113.9(15) . . ?
C26" C31" C32" 111.0(15) . . ?
C33" C31" C32" 111.4(15) . . ?
C26" C31" H31" 106.7 . . ?
C33" C31" H31" 106.7 . . ?
C32" C31" H31" 106.7 . . ?
C31" C32" H32G 109.5 . . ?
C31" C32" H32H 109.5 . . ?
H32G C32" H32H 109.5 . . ?
C31" C32" H32I 109.5 . . ?
H32G C32" H32I 109.5 . . ?
H32H C32" H32I 109.5 . . ?
C31" C33" H33G 109.5 . . ?
C31" C33" H33H 109.5 . . ?
H33G C33" H33H 109.5 . . ?
C31" C33" H33I 109.5 . . ?
H33G C33" H33I 109.5 . . ?
H33H C33" H33I 109.5 . . ?
C30" C34" C35" 112.0(14) . . ?
C30" C34" C36" 111.3(17) . . ?
C35" C34" C36" 110.6(15) . . ?
C30" C34" H34" 107.6 . . ?
C35" C34" H34" 107.6 . . ?
C36" C34" H34" 107.6 . . ?
C34" C35" H35G 109.5 . . ?
C34" C35" H35H 109.5 . . ?
H35G C35" H35H 109.5 . . ?
C34" C35" H35I 109.5 . . ?
H35G C35" H35I 109.5 . . ?
H35H C35" H35I 109.5 . . ?
C34" C36" H36G 109.5 . . ?
C34" C36" H36H 109.5 . . ?
H36G C36" H36H 109.5 . . ?
C34" C36" H36I 109.5 . . ?
H36G C36" H36I 109.5 . . ?
H36H C36" H36I 109.5 . . ?
C38" C37" C42" 117.8(14) . . ?
C38" C37" P1" 124.4(10) . . ?
C42" C37" P1" 117.7(11) . . ?
C39" C38" C37" 121.2(14) . . ?
C39" C38" H38" 119.4 . . ?
C37" C38" H38" 119.4 . . ?
C38" C39" C40" 120.9(16) . . ?
C38" C39" H39" 119.6 . . ?
C40" C39" H39" 119.6 . . ?
C41" C40" C39" 120.5(16) . . ?
C41" C40" H40" 119.8 . . ?
C39" C40" H40" 119.8 . . ?
C40" C41" C42" 120.2(14) . . ?
C40" C41" H41" 119.9 . . ?
C42" C41" H41" 119.9 . . ?
C41" C42" C37" 119.1(14) . . ?
C41" C42" H42" 120.4 . . ?
C37" C42" H42" 120.4 . . ?
C48" C43" C44" 118.9(14) . . ?
C48" C43" P1" 123.4(12) . . ?
C44" C43" P1" 117.2(11) . . ?
C43" C44" C45" 121.0(15) . . ?
C43" C44" H44" 119.5 . . ?
C45" C44" H44" 119.5 . . ?
C44" C45" C46" 119.0(16) . . ?
C44" C45" H45" 120.5 . . ?
C46" C45" H45" 120.5 . . ?
C47" C46" C45" 119.2(14) . . ?
C47" C46" H46" 120.4 . . ?
C45" C46" H46" 120.4 . . ?
C46" C47" C48" 121.1(16) . . ?
C46" C47" H47" 119.5 . . ?
C48" C47" H47" 119.5 . . ?
C43" C48" C47" 120.5(17) . . ?
C43" C48" H48" 119.8 . . ?
C47" C48" H48" 119.8 . . ?
C50" C49" C54" 119.1(14) . . ?
C50" C49" P1" 119.9(11) . . ?
C54" C49" P1" 120.9(13) . . ?
C49" C50" C51" 120.4(16) . . ?
C49" C50" H50" 119.8 . . ?
C51" C50" H50" 119.8 . . ?
C50" C51" C52" 118.8(17) . . ?
C50" C51" H51" 120.6 . . ?
C52" C51" H51" 120.6 . . ?
C53" C52" C51" 119.6(16) . . ?
C53" C52" H52" 120.2 . . ?
C51" C52" H52" 120.2 . . ?
C52" C53" C54" 122.8(19) . . ?
C52" C53" H53" 118.6 . . ?
C54" C53" H53" 118.6 . . ?
C53" C54" C49" 119.2(18) . . ?
C53" C54" H54" 120.4 . . ?
C49" C54" H54" 120.4 . . ?
C60 C55 C56 117(2) . . ?
C60 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C55 C56 C57 120(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 121(2) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C60 C59 C58 118(2) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C55 124(2) . . ?
C59 C60 H60 118.2 . . ?
C55 C60 H60 118.2 . . ?
C66 C61 C62 115(3) . . ?
C66 C61 H61 122.4 . . ?
C62 C61 H61 122.4 . . ?
C61 C62 C63 123(3) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C64 C63 C62 120(3) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 118(3) . . ?
C66 C65 H65 121.1 . . ?
C64 C65 H65 121.1 . . ?
C61 C66 C65 124(3) . . ?
C61 C66 H66 117.9 . . ?
C65 C66 H66 117.9 . . ?
C68 C67 C72 111(4) . . ?
C68 C67 H67 124.4 . . ?
C72 C67 H67 124.4 . . ?
C67 C68 C69 129(4) . . ?
C67 C68 H68 115.5 . . ?
C69 C68 H68 115.5 . . ?
C68 C69 C70 110(4) . . ?
C68 C69 H69 124.8 . . ?
C70 C69 H69 124.8 . . ?
C69 C70 C71 125(4) . . ?
C69 C70 H70 117.3 . . ?
C71 C70 H70 117.3 . . ?
C72 C71 C70 114(4) . . ?
C72 C71 H71 123.0 . . ?
C70 C71 H71 123.0 . . ?
C71 C72 C67 125(4) . . ?
C71 C72 H72 117.6 . . ?
C67 C72 H72 117.6 . . ?

_refine_diff_density_max         4.765
_refine_diff_density_min         -4.166
_refine_diff_density_rms         0.199

