# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_is_pk008
_database_code_depnum_ccdc_archive 'CCDC 2226460'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H58 N8 P2, 4(C4 H8 O)'
_chemical_formula_sum            'C74 H90 N8 O4 P2'
_chemical_formula_weight         1217.47

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'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_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                   14.3958(8)
_cell_length_b                   14.8111(8)
_cell_length_c                   18.1114(10)
_cell_angle_alpha                75.619(2)
_cell_angle_beta                 89.545(2)
_cell_angle_gamma                65.078(2)
_cell_volume                     3371.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      34.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            182684
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17929
_reflns_number_gt                14155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.473 1144 316 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains eight THF molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+1.1513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17929
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1 P 0.22847(2) 0.55586(2) 0.85296(2) 0.02342(7) Uani 1 1 d . . . . .
P2 P 0.22804(2) 0.55189(2) 0.61987(2) 0.02348(7) Uani 1 1 d . . . . .
N1 N 0.43134(8) 0.45225(8) 0.83645(6) 0.0291(2) Uani 1 1 d . . . . .
N2 N 0.29063(8) 0.62343(7) 0.88543(6) 0.02501(19) Uani 1 1 d . . . . .
N3 N 0.10738(7) 0.62877(7) 0.88361(5) 0.02336(19) Uani 1 1 d . . . . .
N4 N 0.10372(8) 0.46337(7) 0.83185(6) 0.0263(2) Uani 1 1 d . . . . .
N5 N 0.10355(8) 0.46125(7) 0.67895(6) 0.0268(2) Uani 1 1 d . . . . .
N6 N 0.10942(7) 0.62343(7) 0.55827(5) 0.02375(19) Uani 1 1 d . . . . .
N7 N 0.29201(7) 0.61870(7) 0.56060(5) 0.02413(19) Uani 1 1 d . . . . .
N8 N 0.43161(8) 0.45130(8) 0.68346(6) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.46566(9) 0.49482(10) 0.87507(7) 0.0298(2) Uani 1 1 d . . . . .
H1 H 0.5376 0.4664 0.8898 0.036 Uiso 1 1 calc R U . . .
C2 C 0.39750(10) 0.58497(10) 0.89675(7) 0.0298(2) Uani 1 1 d . . . . .
C3 C 0.42130(11) 0.65210(11) 0.92454(8) 0.0378(3) Uani 1 1 d . . . . .
H3 H 0.4885 0.6442 0.9380 0.045 Uiso 1 1 calc R U . . .
C4 C 0.32786(11) 0.73425(11) 0.92916(8) 0.0371(3) Uani 1 1 d . . . . .
H4 H 0.3204 0.7928 0.9457 0.045 Uiso 1 1 calc R U . . .
C5 C 0.24859(9) 0.71513(9) 0.90552(7) 0.0274(2) Uani 1 1 d . . . . .
C6 C 0.13440(10) 0.78224(9) 0.89472(7) 0.0284(2) Uani 1 1 d . . . . .
C7 C 0.07540(9) 0.71785(8) 0.90706(7) 0.0260(2) Uani 1 1 d . . . . .
C8 C -0.01887(10) 0.73790(10) 0.93440(8) 0.0353(3) Uani 1 1 d . . . . .
H8 H -0.0585 0.7950 0.9538 0.042 Uiso 1 1 calc R U . . .
C9 C -0.04611(10) 0.65911(10) 0.92852(8) 0.0350(3) Uani 1 1 d . . . . .
H9 H -0.1068 0.6526 0.9437 0.042 Uiso 1 1 calc R U . . .
C10 C 0.03175(9) 0.59309(9) 0.89654(7) 0.0272(2) Uani 1 1 d . . . . .
C11 C 0.03528(9) 0.50631(9) 0.87283(7) 0.0272(2) Uani 1 1 d . . . . .
H11 H -0.0142 0.4805 0.8879 0.033 Uiso 1 1 calc R U . . .
C12 C 0.10764(11) 0.84969(10) 0.80986(9) 0.0409(3) Uani 1 1 d . . . . .
H12A H 0.1501 0.8886 0.8009 0.049 Uiso 1 1 calc R U . . .
H12B H 0.1276 0.8030 0.7759 0.049 Uiso 1 1 calc R U . . .
C13 C -0.00471(14) 0.92620(13) 0.78653(11) 0.0588(5) Uani 1 1 d . . . . .
H13A H -0.0146 0.9613 0.7317 0.088 Uiso 1 1 calc R U . . .
H13B H -0.0239 0.9774 0.8160 0.088 Uiso 1 1 calc R U . . .
H13C H -0.0481 0.8893 0.7968 0.088 Uiso 1 1 calc R U . . .
C14 C 0.10668(12) 0.85184(11) 0.94982(10) 0.0433(3) Uani 1 1 d . . . . .
H14A H 0.1425 0.8971 0.9372 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0317 0.8970 0.9403 0.052 Uiso 1 1 calc R U . . .
C15 C 0.13346(15) 0.79555(16) 1.03443(10) 0.0593(5) Uani 1 1 d . . . . .
H15A H 0.0982 0.7507 1.0480 0.089 Uiso 1 1 calc R U . . .
H15B H 0.1114 0.8461 1.0647 0.089 Uiso 1 1 calc R U . . .
H15C H 0.2081 0.7535 1.0454 0.089 Uiso 1 1 calc R U . . .
C16 C 0.27068(9) 0.44705(9) 0.94122(7) 0.0265(2) Uani 1 1 d . . . . .
C17 C 0.26103(11) 0.46477(11) 1.01328(7) 0.0351(3) Uani 1 1 d . . . . .
H17 H 0.2337 0.5337 1.0176 0.042 Uiso 1 1 calc R U . . .
C18 C 0.29085(12) 0.38292(13) 1.07914(9) 0.0474(4) Uani 1 1 d . . . . .
H18 H 0.2839 0.3960 1.1281 0.057 Uiso 1 1 calc R U . . .
C19 C 0.33028(12) 0.28335(13) 1.07357(10) 0.0537(4) Uani 1 1 d . . . . .
H19 H 0.3501 0.2274 1.1186 0.064 Uiso 1 1 calc R U . . .
C20 C 0.34113(13) 0.26436(11) 1.00266(11) 0.0533(4) Uani 1 1 d . . . . .
H20 H 0.3691 0.1951 0.9991 0.064 Uiso 1 1 calc R U . . .
C21 C 0.31140(10) 0.34589(10) 0.93572(9) 0.0376(3) Uani 1 1 d . . . . .
H21 H 0.3190 0.3322 0.8869 0.045 Uiso 1 1 calc R U . . .
C22 C 0.10825(9) 0.37534(8) 0.81231(7) 0.0243(2) Uani 1 1 d . . . . .
C23 C 0.11668(10) 0.28753(9) 0.86809(7) 0.0284(2) Uani 1 1 d . . . . .
H23 H 0.1169 0.2881 0.9204 0.034 Uiso 1 1 calc R U . . .
C24 C 0.12472(9) 0.19915(9) 0.84937(7) 0.0288(2) Uani 1 1 d . . . . .
C25 C 0.12285(9) 0.19880(9) 0.77240(7) 0.0287(2) Uani 1 1 d . . . . .
C26 C 0.11385(10) 0.28669(9) 0.71660(7) 0.0288(2) Uani 1 1 d . . . . .
H26 H 0.1120 0.2866 0.6642 0.035 Uiso 1 1 calc R U . . .
C27 C 0.10746(9) 0.37461(9) 0.73524(7) 0.0248(2) Uani 1 1 d . . . . .
C28 C 0.13747(13) 0.10475(10) 0.91188(9) 0.0436(3) Uani 1 1 d . . . . .
H28A H 0.0765 0.0918 0.9080 0.065 Uiso 1 1 calc R U . . .
H28B H 0.1454 0.1162 0.9620 0.065 Uiso 1 1 calc R U . . .
H28C H 0.1988 0.0448 0.9062 0.065 Uiso 1 1 calc R U . . .
C29 C 0.13201(13) 0.10455(10) 0.74938(9) 0.0436(3) Uani 1 1 d . . . . .
H29A H 0.1411 0.1140 0.6947 0.065 Uiso 1 1 calc R U . . .
H29B H 0.0693 0.0948 0.7588 0.065 Uiso 1 1 calc R U . . .
H29C H 0.1916 0.0436 0.7796 0.065 Uiso 1 1 calc R U . . .
C30 C 0.03440(9) 0.50475(9) 0.62162(7) 0.0273(2) Uani 1 1 d . . . . .
H30 H -0.0157 0.4796 0.6180 0.033 Uiso 1 1 calc R U . . .
C31 C 0.03126(9) 0.59107(9) 0.56254(7) 0.0276(2) Uani 1 1 d . . . . .
C32 C -0.04857(10) 0.66049(11) 0.50705(8) 0.0353(3) Uani 1 1 d . . . . .
H32 H -0.1111 0.6565 0.4966 0.042 Uiso 1 1 calc R U . . .
C33 C -0.02020(10) 0.73814(10) 0.46887(8) 0.0352(3) Uani 1 1 d . . . . .
H33 H -0.0609 0.7972 0.4283 0.042 Uiso 1 1 calc R U . . .
C34 C 0.07705(9) 0.71399(9) 0.50034(6) 0.0263(2) Uani 1 1 d . . . . .
C35 C 0.13814(10) 0.77593(9) 0.48074(7) 0.0283(2) Uani 1 1 d . . . . .
C36 C 0.25150(9) 0.71035(9) 0.50310(6) 0.0261(2) Uani 1 1 d . . . . .
C37 C 0.33171(11) 0.73062(10) 0.47459(8) 0.0357(3) Uani 1 1 d . . . . .
H37 H 0.3255 0.7893 0.4350 0.043 Uiso 1 1 calc R U . . .
C38 C 0.42416(10) 0.64968(11) 0.51412(8) 0.0359(3) Uani 1 1 d . . . . .
H38 H 0.4918 0.6427 0.5056 0.043 Uiso 1 1 calc R U . . .
C39 C 0.39862(9) 0.58193(9) 0.56771(7) 0.0282(2) Uani 1 1 d . . . . .
C40 C 0.46618(9) 0.49334(9) 0.62698(7) 0.0285(2) Uani 1 1 d . . . . .
H40 H 0.5384 0.4655 0.6239 0.034 Uiso 1 1 calc R U . . .
C41 C 0.11838(11) 0.82900(11) 0.39340(8) 0.0388(3) Uani 1 1 d . . . . .
H41A H 0.0439 0.8753 0.3802 0.047 Uiso 1 1 calc R U . . .
H41B H 0.1558 0.8728 0.3820 0.047 Uiso 1 1 calc R U . . .
C42 C 0.14988(14) 0.75734(14) 0.34193(8) 0.0500(4) Uani 1 1 d . . . . .
H42A H 0.1347 0.7982 0.2882 0.075 Uiso 1 1 calc R U . . .
H42B H 0.1115 0.7152 0.3510 0.075 Uiso 1 1 calc R U . . .
H42C H 0.2239 0.7121 0.3532 0.075 Uiso 1 1 calc R U . . .
C43 C 0.10008(12) 0.86294(10) 0.52210(9) 0.0416(3) Uani 1 1 d . . . . .
H43A H 0.1378 0.9059 0.5062 0.050 Uiso 1 1 calc R U . . .
H43B H 0.0261 0.9078 0.5045 0.050 Uiso 1 1 calc R U . . .
C44 C 0.11285(16) 0.82693(14) 0.60854(10) 0.0578(4) Uani 1 1 d . . . . .
H44A H 0.0730 0.7872 0.6254 0.087 Uiso 1 1 calc R U . . .
H44B H 0.0880 0.8870 0.6294 0.087 Uiso 1 1 calc R U . . .
H44C H 0.1859 0.7832 0.6270 0.087 Uiso 1 1 calc R U . . .
C45 C 0.27493(9) 0.43958(9) 0.57895(7) 0.0260(2) Uani 1 1 d . . . . .
C46 C 0.26879(10) 0.45172(10) 0.50033(7) 0.0325(3) Uani 1 1 d . . . . .
H46 H 0.2401 0.5192 0.4662 0.039 Uiso 1 1 calc R U . . .
C47 C 0.30416(12) 0.36603(12) 0.47111(9) 0.0431(3) Uani 1 1 d . . . . .
H47 H 0.2994 0.3751 0.4173 0.052 Uiso 1 1 calc R U . . .
C48 C 0.34615(12) 0.26803(12) 0.52054(11) 0.0490(4) Uani 1 1 d . . . . .
H48 H 0.3706 0.2094 0.5007 0.059 Uiso 1 1 calc R U . . .
C49 C 0.35277(13) 0.25489(11) 0.59845(11) 0.0497(4) Uani 1 1 d . . . . .
H49 H 0.3818 0.1871 0.6323 0.060 Uiso 1 1 calc R U . . .
C50 C 0.31720(11) 0.34035(10) 0.62809(8) 0.0359(3) Uani 1 1 d . . . . .
H50 H 0.3219 0.3307 0.6820 0.043 Uiso 1 1 calc R U . . .
C51 C 0.49996(9) 0.36242(9) 0.73941(7) 0.0270(2) Uani 1 1 d . . . . .
C52 C 0.56600(10) 0.27319(10) 0.72021(7) 0.0311(3) Uani 1 1 d . . . . .
H52 H 0.5675 0.2735 0.6677 0.037 Uiso 1 1 calc R U . . .
C53 C 0.63002(10) 0.18347(10) 0.77553(7) 0.0316(3) Uani 1 1 d . . . . .
C54 C 0.62852(10) 0.18346(10) 0.85282(7) 0.0316(3) Uani 1 1 d . . . . .
C55 C 0.56388(10) 0.27291(10) 0.87196(7) 0.0311(3) Uani 1 1 d . . . . .
H55 H 0.5636 0.2730 0.9244 0.037 Uiso 1 1 calc R U . . .
C56 C 0.49930(9) 0.36267(9) 0.81675(7) 0.0266(2) Uani 1 1 d . . . . .
C57 C 0.69742(13) 0.08793(11) 0.75162(9) 0.0475(4) Uani 1 1 d . . . . .
H57A H 0.6831 0.1007 0.6962 0.071 Uiso 1 1 calc R U . . .
H57B H 0.6830 0.0301 0.7790 0.071 Uiso 1 1 calc R U . . .
H57C H 0.7700 0.0709 0.7641 0.071 Uiso 1 1 calc R U . . .
C58 C 0.69403(13) 0.08738(11) 0.91506(9) 0.0467(4) Uani 1 1 d . . . . .
H58A H 0.6768 0.0310 0.9120 0.070 Uiso 1 1 calc R U . . .
H58B H 0.6808 0.1010 0.9653 0.070 Uiso 1 1 calc R U . . .
H58C H 0.7670 0.0677 0.9084 0.070 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1 N2 1.7899(10) . ?
P1 N3 1.7913(10) . ?
P1 C16 1.8525(12) . ?
P2 N6 1.7894(10) . ?
P2 N7 1.7901(10) . ?
P2 C45 1.8521(12) . ?
N1 C1 1.2720(16) . ?
N1 C56 1.4072(15) . ?
N2 C5 1.3756(14) . ?
N2 C2 1.3936(16) . ?
N3 C7 1.3772(14) . ?
N3 C10 1.3925(15) . ?
N4 C11 1.2731(16) . ?
N4 C22 1.4096(14) . ?
N5 C30 1.2758(16) . ?
N5 C27 1.4069(14) . ?
N6 C34 1.3780(14) . ?
N6 C31 1.3915(15) . ?
N7 C36 1.3811(14) . ?
N7 C39 1.3901(15) . ?
N8 C40 1.2723(16) . ?
N8 C51 1.4104(15) . ?
C1 C2 1.4317(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.3776(18) . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3806(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.5033(17) . ?
C6 C7 1.5015(16) . ?
C6 C14 1.5413(17) . ?
C6 C12 1.5592(19) . ?
C7 C8 1.3777(17) . ?
C8 C9 1.4052(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3767(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.4345(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.519(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3887(18) . ?
C16 C21 1.3898(17) . ?
C17 C18 1.3885(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3939(16) . ?
C22 C27 1.3987(16) . ?
C23 C24 1.3906(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3960(18) . ?
C24 C28 1.5070(17) . ?
C25 C26 1.3926(16) . ?
C25 C29 1.5075(17) . ?
C26 C27 1.3911(16) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.4331(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3774(17) . ?
C32 C33 1.4014(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3792(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.5015(17) . ?
C35 C36 1.5000(17) . ?
C35 C43 1.5494(18) . ?
C35 C41 1.5498(17) . ?
C36 C37 1.3768(17) . ?
C37 C38 1.4019(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.3805(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.4356(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.510(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.509(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.3884(16) . ?
C45 C46 1.3889(17) . ?
C46 C47 1.3910(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.374(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.3913(17) . ?
C51 C56 1.4017(16) . ?
C52 C53 1.3929(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.3999(18) . ?
C53 C57 1.5073(18) . ?
C54 C55 1.3875(18) . ?
C54 C58 1.5080(18) . ?
C55 C56 1.3944(17) . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N2 P1 N3 93.38(4) . . ?
N2 P1 C16 95.27(5) . . ?
N3 P1 C16 94.58(5) . . ?
N6 P2 N7 93.18(4) . . ?
N6 P2 C45 95.54(5) . . ?
N7 P2 C45 95.94(5) . . ?
C1 N1 C56 120.23(11) . . ?
C5 N2 C2 107.72(10) . . ?
C5 N2 P1 129.83(8) . . ?
C2 N2 P1 122.43(8) . . ?
C7 N3 C10 107.70(9) . . ?
C7 N3 P1 129.59(8) . . ?
C10 N3 P1 122.28(8) . . ?
C11 N4 C22 119.74(10) . . ?
C30 N5 C27 120.18(10) . . ?
C34 N6 C31 107.66(9) . . ?
C34 N6 P2 130.00(8) . . ?
C31 N6 P2 122.33(8) . . ?
C36 N7 C39 107.76(9) . . ?
C36 N7 P2 129.94(8) . . ?
C39 N7 P2 122.29(8) . . ?
C40 N8 C51 120.01(10) . . ?
N1 C1 C2 121.02(11) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 N2 108.60(11) . . ?
C3 C2 C1 128.65(12) . . ?
N2 C2 C1 122.54(11) . . ?
C2 C3 C4 107.19(12) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 C3 108.01(11) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
N2 C5 C4 108.48(11) . . ?
N2 C5 C6 122.12(10) . . ?
C4 C5 C6 129.19(11) . . ?
C7 C6 C5 111.00(9) . . ?
C7 C6 C14 110.66(11) . . ?
C5 C6 C14 109.89(11) . . ?
C7 C6 C12 108.49(11) . . ?
C5 C6 C12 106.51(10) . . ?
C14 C6 C12 110.19(11) . . ?
N3 C7 C8 108.50(10) . . ?
N3 C7 C6 121.84(10) . . ?
C8 C7 C6 129.39(11) . . ?
C7 C8 C9 108.04(11) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 C8 107.09(11) . . ?
C10 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
C9 C10 N3 108.67(10) . . ?
C9 C10 C11 128.15(11) . . ?
N3 C10 C11 122.97(11) . . ?
N4 C11 C10 120.98(11) . . ?
N4 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C6 115.61(13) . . ?
C13 C12 H12A 108.4 . . ?
C6 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C6 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C6 115.56(13) . . ?
C15 C14 H14A 108.4 . . ?
C6 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C6 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.08(12) . . ?
C17 C16 P1 121.05(9) . . ?
C21 C16 P1 119.87(10) . . ?
C18 C17 C16 120.74(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.08(15) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.95(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.73(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.42(15) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C27 119.00(10) . . ?
C23 C22 N4 121.65(10) . . ?
C27 C22 N4 119.32(10) . . ?
C24 C23 C22 121.93(11) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 119.08(11) . . ?
C23 C24 C28 120.02(12) . . ?
C25 C24 C28 120.89(11) . . ?
C26 C25 C24 119.03(11) . . ?
C26 C25 C29 119.99(12) . . ?
C24 C25 C29 120.98(11) . . ?
C27 C26 C25 122.02(11) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 118.94(10) . . ?
C26 C27 N5 121.74(11) . . ?
C22 C27 N5 119.28(10) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 120.90(11) . . ?
N5 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 N6 108.71(10) . . ?
C32 C31 C30 128.20(12) . . ?
N6 C31 C30 122.80(11) . . ?
C31 C32 C33 107.10(11) . . ?
C31 C32 H32 126.5 . . ?
C33 C32 H32 126.5 . . ?
C34 C33 C32 108.13(11) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
N6 C34 C33 108.38(10) . . ?
N6 C34 C35 123.66(10) . . ?
C33 C34 C35 127.86(11) . . ?
C36 C35 C34 112.11(9) . . ?
C36 C35 C43 109.48(11) . . ?
C34 C35 C43 109.18(11) . . ?
C36 C35 C41 109.40(10) . . ?
C34 C35 C41 109.43(10) . . ?
C43 C35 C41 107.12(10) . . ?
C37 C36 N7 108.39(11) . . ?
C37 C36 C35 127.92(11) . . ?
N7 C36 C35 123.63(10) . . ?
C36 C37 C38 108.12(11) . . ?
C36 C37 H37 125.9 . . ?
C38 C37 H37 125.9 . . ?
C39 C38 C37 107.20(12) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
C38 C39 N7 108.51(11) . . ?
C38 C39 C40 127.75(12) . . ?
N7 C39 C40 123.48(11) . . ?
N8 C40 C39 121.54(11) . . ?
N8 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C35 115.84(11) . . ?
C42 C41 H41A 108.3 . . ?
C35 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
C35 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C35 115.43(12) . . ?
C44 C43 H43A 108.4 . . ?
C35 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C35 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.93(12) . . ?
C50 C45 P2 119.21(10) . . ?
C46 C45 P2 121.86(9) . . ?
C45 C46 C47 120.69(13) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.76(14) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.16(13) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.38(14) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.09(14) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C56 118.94(11) . . ?
C52 C51 N8 121.78(11) . . ?
C56 C51 N8 119.24(11) . . ?
C51 C52 C53 122.09(11) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C54 118.92(11) . . ?
C52 C53 C57 119.79(12) . . ?
C54 C53 C57 121.27(12) . . ?
C55 C54 C53 119.06(11) . . ?
C55 C54 C58 119.97(12) . . ?
C53 C54 C58 120.96(12) . . ?
C54 C55 C56 122.16(11) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C51 118.82(11) . . ?
C55 C56 N1 122.08(11) . . ?
C51 C56 N1 119.06(10) . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N2 C5 -15.46(11) . . . . ?
C16 P1 N2 C5 -110.38(11) . . . . ?
N3 P1 N2 C2 162.45(9) . . . . ?
C16 P1 N2 C2 67.53(10) . . . . ?
N2 P1 N3 C7 12.17(11) . . . . ?
C16 P1 N3 C7 107.73(11) . . . . ?
N2 P1 N3 C10 -159.30(9) . . . . ?
C16 P1 N3 C10 -63.73(10) . . . . ?
N7 P2 N6 C34 -15.36(11) . . . . ?
C45 P2 N6 C34 -111.65(11) . . . . ?
N7 P2 N6 C31 163.79(9) . . . . ?
C45 P2 N6 C31 67.51(10) . . . . ?
N6 P2 N7 C36 16.28(11) . . . . ?
C45 P2 N7 C36 112.19(11) . . . . ?
N6 P2 N7 C39 -164.31(9) . . . . ?
C45 P2 N7 C39 -68.40(10) . . . . ?
C56 N1 C1 C2 -178.94(11) . . . . ?
C5 N2 C2 C3 0.67(14) . . . . ?
P1 N2 C2 C3 -177.65(9) . . . . ?
C5 N2 C2 C1 -174.35(11) . . . . ?
P1 N2 C2 C1 7.33(16) . . . . ?
N1 C1 C2 C3 -165.95(14) . . . . ?
N1 C1 C2 N2 8.01(19) . . . . ?
N2 C2 C3 C4 -1.08(16) . . . . ?
C1 C2 C3 C4 173.55(13) . . . . ?
C2 C3 C4 C5 1.08(16) . . . . ?
C2 N2 C5 C4 0.01(14) . . . . ?
P1 N2 C5 C4 178.16(9) . . . . ?
C2 N2 C5 C6 175.20(11) . . . . ?
P1 N2 C5 C6 -6.64(17) . . . . ?
C3 C4 C5 N2 -0.68(16) . . . . ?
C3 C4 C5 C6 -175.42(13) . . . . ?
N2 C5 C6 C7 34.19(16) . . . . ?
C4 C5 C6 C7 -151.69(13) . . . . ?
N2 C5 C6 C14 156.93(11) . . . . ?
C4 C5 C6 C14 -28.96(19) . . . . ?
N2 C5 C6 C12 -83.72(13) . . . . ?
C4 C5 C6 C12 90.39(16) . . . . ?
C10 N3 C7 C8 0.05(14) . . . . ?
P1 N3 C7 C8 -172.38(9) . . . . ?
C10 N3 C7 C6 -174.40(11) . . . . ?
P1 N3 C7 C6 13.17(17) . . . . ?
C5 C6 C7 N3 -37.31(16) . . . . ?
C14 C6 C7 N3 -159.61(11) . . . . ?
C12 C6 C7 N3 79.39(14) . . . . ?
C5 C6 C7 C8 149.50(13) . . . . ?
C14 C6 C7 C8 27.21(19) . . . . ?
C12 C6 C7 C8 -93.79(16) . . . . ?
N3 C7 C8 C9 0.50(15) . . . . ?
C6 C7 C8 C9 174.40(13) . . . . ?
C7 C8 C9 C10 -0.86(16) . . . . ?
C8 C9 C10 N3 0.90(15) . . . . ?
C8 C9 C10 C11 -173.95(13) . . . . ?
C7 N3 C10 C9 -0.60(14) . . . . ?
P1 N3 C10 C9 172.51(9) . . . . ?
C7 N3 C10 C11 174.57(11) . . . . ?
P1 N3 C10 C11 -12.32(16) . . . . ?
C22 N4 C11 C10 177.13(11) . . . . ?
C9 C10 C11 N4 167.35(13) . . . . ?
N3 C10 C11 N4 -6.82(18) . . . . ?
C7 C6 C12 C13 61.91(16) . . . . ?
C5 C6 C12 C13 -178.53(13) . . . . ?
C14 C6 C12 C13 -59.38(17) . . . . ?
C7 C6 C14 C15 62.70(16) . . . . ?
C5 C6 C14 C15 -60.24(16) . . . . ?
C12 C6 C14 C15 -177.31(13) . . . . ?
N2 P1 C16 C17 47.39(11) . . . . ?
N3 P1 C16 C17 -46.44(11) . . . . ?
N2 P1 C16 C21 -133.52(10) . . . . ?
N3 P1 C16 C21 132.65(10) . . . . ?
C21 C16 C17 C18 -0.4(2) . . . . ?
P1 C16 C17 C18 178.65(11) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 0.5(2) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C17 C16 C21 C20 0.4(2) . . . . ?
P1 C16 C21 C20 -178.73(11) . . . . ?
C19 C20 C21 C16 0.1(2) . . . . ?
C11 N4 C22 C23 -55.11(16) . . . . ?
C11 N4 C22 C27 126.89(12) . . . . ?
C27 C22 C23 C24 0.25(18) . . . . ?
N4 C22 C23 C24 -177.76(11) . . . . ?
C22 C23 C24 C25 -0.92(19) . . . . ?
C22 C23 C24 C28 177.83(12) . . . . ?
C23 C24 C25 C26 0.54(18) . . . . ?
C28 C24 C25 C26 -178.20(12) . . . . ?
C23 C24 C25 C29 179.61(13) . . . . ?
C28 C24 C25 C29 0.9(2) . . . . ?
C24 C25 C26 C27 0.50(19) . . . . ?
C29 C25 C26 C27 -178.57(12) . . . . ?
C25 C26 C27 C22 -1.17(18) . . . . ?
C25 C26 C27 N5 176.79(11) . . . . ?
C23 C22 C27 C26 0.78(17) . . . . ?
N4 C22 C27 C26 178.84(11) . . . . ?
C23 C22 C27 N5 -177.22(11) . . . . ?
N4 C22 C27 N5 0.83(17) . . . . ?
C30 N5 C27 C26 55.21(16) . . . . ?
C30 N5 C27 C22 -126.85(12) . . . . ?
C27 N5 C30 C31 -178.04(11) . . . . ?
C34 N6 C31 C32 0.66(14) . . . . ?
P2 N6 C31 C32 -178.66(9) . . . . ?
C34 N6 C31 C30 -173.62(11) . . . . ?
P2 N6 C31 C30 7.06(16) . . . . ?
N5 C30 C31 C32 -164.17(13) . . . . ?
N5 C30 C31 N6 8.94(18) . . . . ?
N6 C31 C32 C33 -1.18(15) . . . . ?
C30 C31 C32 C33 172.70(13) . . . . ?
C31 C32 C33 C34 1.26(16) . . . . ?
C31 N6 C34 C33 0.13(14) . . . . ?
P2 N6 C34 C33 179.38(9) . . . . ?
C31 N6 C34 C35 176.71(11) . . . . ?
P2 N6 C34 C35 -4.04(17) . . . . ?
C32 C33 C34 N6 -0.86(15) . . . . ?
C32 C33 C34 C35 -177.26(12) . . . . ?
N6 C34 C35 C36 25.95(16) . . . . ?
C33 C34 C35 C36 -158.17(13) . . . . ?
N6 C34 C35 C43 -95.54(13) . . . . ?
C33 C34 C35 C43 80.35(16) . . . . ?
N6 C34 C35 C41 147.51(11) . . . . ?
C33 C34 C35 C41 -36.60(18) . . . . ?
C39 N7 C36 C37 0.03(13) . . . . ?
P2 N7 C36 C37 179.50(9) . . . . ?
C39 N7 C36 C35 -177.29(11) . . . . ?
P2 N7 C36 C35 2.18(17) . . . . ?
C34 C35 C36 C37 158.18(13) . . . . ?
C43 C35 C36 C37 -80.50(16) . . . . ?
C41 C35 C36 C37 36.61(18) . . . . ?
C34 C35 C36 N7 -25.03(16) . . . . ?
C43 C35 C36 N7 96.28(13) . . . . ?
C41 C35 C36 N7 -146.61(11) . . . . ?
N7 C36 C37 C38 0.79(15) . . . . ?
C35 C36 C37 C38 177.97(12) . . . . ?
C36 C37 C38 C39 -1.32(16) . . . . ?
C37 C38 C39 N7 1.34(15) . . . . ?
C37 C38 C39 C40 -172.85(13) . . . . ?
C36 N7 C39 C38 -0.86(14) . . . . ?
P2 N7 C39 C38 179.62(9) . . . . ?
C36 N7 C39 C40 173.63(11) . . . . ?
P2 N7 C39 C40 -5.89(16) . . . . ?
C51 N8 C40 C39 178.04(11) . . . . ?
C38 C39 C40 N8 163.26(13) . . . . ?
N7 C39 C40 N8 -10.12(19) . . . . ?
C36 C35 C41 C42 61.64(15) . . . . ?
C34 C35 C41 C42 -61.54(15) . . . . ?
C43 C35 C41 C42 -179.77(13) . . . . ?
C36 C35 C43 C44 -61.35(16) . . . . ?
C34 C35 C43 C44 61.72(16) . . . . ?
C41 C35 C43 C44 -179.88(14) . . . . ?
N6 P2 C45 C50 -134.74(10) . . . . ?
N7 P2 C45 C50 131.47(10) . . . . ?
N6 P2 C45 C46 45.09(11) . . . . ?
N7 P2 C45 C46 -48.70(11) . . . . ?
C50 C45 C46 C47 0.13(19) . . . . ?
P2 C45 C46 C47 -179.71(10) . . . . ?
C45 C46 C47 C48 -0.3(2) . . . . ?
C46 C47 C48 C49 0.2(2) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C46 C45 C50 C49 0.1(2) . . . . ?
P2 C45 C50 C49 179.92(11) . . . . ?
C48 C49 C50 C45 -0.1(2) . . . . ?
C40 N8 C51 C52 -56.59(17) . . . . ?
C40 N8 C51 C56 125.38(13) . . . . ?
C56 C51 C52 C53 1.28(19) . . . . ?
N8 C51 C52 C53 -176.76(12) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C51 C52 C53 C57 177.94(13) . . . . ?
C52 C53 C54 C55 -0.41(19) . . . . ?
C57 C53 C54 C55 -178.95(13) . . . . ?
C52 C53 C54 C58 178.18(13) . . . . ?
C57 C53 C54 C58 -0.4(2) . . . . ?
C53 C54 C55 C56 0.8(2) . . . . ?
C58 C54 C55 C56 -177.83(13) . . . . ?
C54 C55 C56 C51 -0.11(19) . . . . ?
C54 C55 C56 N1 177.88(12) . . . . ?
C52 C51 C56 C55 -0.90(18) . . . . ?
N8 C51 C56 C55 177.19(11) . . . . ?
C52 C51 C56 N1 -178.95(11) . . . . ?
N8 C51 C56 N1 -0.86(17) . . . . ?
C1 N1 C56 C55 57.39(17) . . . . ?
C1 N1 C56 C51 -124.62(13) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.040


####################################################################### 
# 
# 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_is_lo016
_database_code_depnum_ccdc_archive 'CCDC 2226462'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H58 Au N8 P2 +, Cl -, 3.825(C H2 Cl2)'
_chemical_formula_sum            'C61.83 H65.65 Au Cl8.65 N8 P2'
_chemical_formula_weight         1486.50

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   14.2272(17)
_cell_length_b                   13.2929(16)
_cell_length_c                   17.217(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.275(3)
_cell_angle_gamma                90
_cell_volume                     3247.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9281
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1497
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.716
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.560233
_exptl_absorpt_correction_T_max  0.746156
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            16939
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.825
_diffrn_reflns_theta_max         31.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16939
_reflns_number_gt                14274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+2.9887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16939
_refine_ls_number_parameters     496
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Cl7 Cl 0.69002(9) 0.7500 0.88468(7) 0.0350(3) Uani 1 2 d S T P . .
Au1 Au 0.78099(2) 0.2500 0.74072(2) 0.02512(5) Uani 1 2 d S T P . .
P1 P 0.78334(10) 0.2500 0.87358(5) 0.0165(2) Uani 1 2 d S T P . .
P2 P 0.77997(11) 0.2500 0.60823(6) 0.0271(3) Uani 1 2 d S T P . .
N1 N 0.72329(19) 0.34820(19) 0.91336(13) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.8724(2) 0.4299(2) 0.82554(14) 0.0255(6) Uani 1 1 d . . . . .
N3 N 0.8703(2) 0.4308(2) 0.66301(15) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.7200(2) 0.3481(2) 0.56046(14) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.7558(2) 0.4486(2) 0.91610(17) 0.0248(7) Uani 1 1 d . . . . .
C2 C 0.8313(3) 0.4851(3) 0.87376(18) 0.0258(7) Uani 1 1 d . . . . .
H2 H 0.8518 0.5526 0.8816 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9504(2) 0.4685(3) 0.78908(17) 0.0257(7) Uani 1 1 d . . . . .
C4 C 1.0297(3) 0.5047(3) 0.83278(18) 0.0285(8) Uani 1 1 d . . . . .
H4 H 1.0303 0.5050 0.8880 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1078(3) 0.5404(3) 0.79742(19) 0.0320(8) Uani 1 1 d . . . . .
C6 C 1.1077(3) 0.5413(3) 0.7165(2) 0.0321(8) Uani 1 1 d . . . . .
C7 C 1.0284(3) 0.5052(3) 0.67292(19) 0.0307(8) Uani 1 1 d . . . . .
H7 H 1.0278 0.5053 0.6177 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9498(3) 0.4690(3) 0.70779(18) 0.0271(7) Uani 1 1 d . . . . .
C9 C 0.8330(3) 0.4835(3) 0.60692(19) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.8576 0.5485 0.5976 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7548(3) 0.4469(3) 0.55764(19) 0.0332(8) Uani 1 1 d . . . . .
C11 C 0.6951(3) 0.5006(3) 0.5070(2) 0.0419(10) Uani 1 1 d . . . . .
H11 H 0.7017 0.5695 0.4937 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6228(3) 0.4360(3) 0.4782(2) 0.0427(10) Uani 1 1 d . . . . .
H12 H 0.5717 0.4537 0.4421 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6382(3) 0.3432(3) 0.51099(18) 0.0327(8) Uani 1 1 d . . . . .
C16 C 0.6437(2) 0.3430(2) 0.95564(17) 0.0225(6) Uani 1 1 d . . . . .
C17 C 0.6278(3) 0.4378(3) 0.98475(19) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.5783 0.4558 1.0162 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6972(3) 0.5030(3) 0.95999(19) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.7027 0.5727 0.9716 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1935(3) 0.5768(3) 0.8472(2) 0.0454(10) Uani 1 1 d . . . . .
H19A H 1.1810 0.5726 0.9023 0.068 Uiso 1 1 calc R U . . .
H19B H 1.2069 0.6468 0.8339 0.068 Uiso 1 1 calc R U . . .
H19C H 1.2478 0.5346 0.8375 0.068 Uiso 1 1 calc R U . . .
C20 C 1.1917(3) 0.5789(4) 0.6763(2) 0.0473(11) Uani 1 1 d . . . . .
H20A H 1.1797 0.5710 0.6199 0.071 Uiso 1 1 calc R U . . .
H20B H 1.2476 0.5399 0.6943 0.071 Uiso 1 1 calc R U . . .
H20C H 1.2023 0.6501 0.6888 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5166(5) 0.2500 0.4280(3) 0.0475(16) Uani 1 2 d S T P A .
H21A H 0.4753 0.1900 0.4273 0.057 Uiso 0.5 1 calc R U P . .
H21B H 0.4753 0.3100 0.4273 0.057 Uiso 0.5 1 calc R U P . .
C22 C 0.5679(6) 0.2500 0.3540(3) 0.067(2) Uani 1 2 d S T P . .
H22A H 0.5927 0.1825 0.3451 0.101 Uiso 0.5 1 calc R U P . .
H22B H 0.6202 0.2982 0.3592 0.101 Uiso 0.5 1 calc R U P . .
H22C H 0.5241 0.2693 0.3099 0.101 Uiso 0.5 1 calc R U P . .
C14 C 0.5787(4) 0.2500 0.5052(3) 0.0358(13) Uani 1 2 d S T P . .
C23A C 0.5205(7) 0.2287(7) 0.5795(6) 0.024(3) Uani 0.364(5) 1 d . . P A -1
H23A H 0.4871 0.1635 0.5733 0.028 Uiso 0.364(5) 1 calc R U P A -1
H23B H 0.5639 0.2255 0.6271 0.028 Uiso 0.364(5) 1 calc R U P A -1
C24A C 0.4496(9) 0.3135(9) 0.5867(8) 0.054(3) Uani 0.364(5) 1 d . . P A -1
H24A H 0.4309 0.3164 0.6402 0.082 Uiso 0.364(5) 1 calc R U P A -1
H24B H 0.3939 0.3010 0.5510 0.082 Uiso 0.364(5) 1 calc R U P A -1
H24C H 0.4784 0.3776 0.5733 0.082 Uiso 0.364(5) 1 calc R U P A -1
C23B C 0.496(2) 0.2500 0.5634(16) 0.032(8) Uiso 0.272(10) 2 d S . P A 2
H23C H 0.4558 0.3102 0.5532 0.039 Uiso 0.136(5) 1 calc R U P A 2
H23D H 0.4558 0.1898 0.5532 0.039 Uiso 0.136(5) 1 calc R U P A 2
C24B C 0.534(2) 0.2500 0.6493(15) 0.059(8) Uiso 0.272(10) 2 d S . P A 2
H24D H 0.4808 0.2500 0.6826 0.088 Uiso 0.272(10) 2 calc R U P A 2
H24E H 0.5723 0.1898 0.6600 0.088 Uiso 0.136(5) 1 calc R U P A 2
H24F H 0.5723 0.3102 0.6600 0.088 Uiso 0.136(5) 1 calc R U P A 2
C15 C 0.5846(3) 0.2500 0.9594(3) 0.0240(9) Uani 1 2 d S TU P . .
C25A C 0.5102(15) 0.2500 0.8866(10) 0.031(2) Uani 0.728(10) 2 d S TU P A 1
H25A H 0.4695 0.1902 0.8916 0.037 Uiso 0.364(5) 1 calc R U P A 1
H25B H 0.4695 0.3098 0.8916 0.037 Uiso 0.364(5) 1 calc R U P A 1
C26A C 0.5397(6) 0.2500 0.8071(4) 0.0393(19) Uani 0.728(10) 2 d S TU P A 1
H26A H 0.5621 0.3172 0.7942 0.059 Uiso 0.364(5) 1 calc R U P A 1
H26B H 0.4861 0.2316 0.7708 0.059 Uiso 0.364(5) 1 calc R U P A 1
H26C H 0.5907 0.2011 0.8030 0.059 Uiso 0.364(5) 1 calc R U P A 1
C25B C 0.507(5) 0.230(4) 0.895(3) 0.029(3) Uani 0.136(5) 1 d . U P A -2
H25C H 0.5365 0.2192 0.8453 0.035 Uiso 0.136(5) 1 calc R U P A -2
H25D H 0.4738 0.1671 0.9072 0.035 Uiso 0.136(5) 1 calc R U P A -2
C26B C 0.436(2) 0.311(2) 0.8832(16) 0.039(5) Uiso 0.136(5) 1 d . U P A -2
H26D H 0.3893 0.2927 0.8411 0.059 Uiso 0.136(5) 1 calc R U P A -2
H26E H 0.4049 0.3215 0.9314 0.059 Uiso 0.136(5) 1 calc R U P A -2
H26F H 0.4677 0.3737 0.8694 0.059 Uiso 0.136(5) 1 calc R U P A -2
C27 C 0.5312(4) 0.2500 1.0343(3) 0.0293(11) Uani 1 2 d S T P A .
H27A H 0.4899 0.3100 1.0333 0.035 Uiso 0.5 1 calc R U P . .
H27B H 0.4899 0.1900 1.0333 0.035 Uiso 0.5 1 calc R U P . .
C28 C 0.5916(4) 0.2500 1.1104(3) 0.0362(12) Uani 1 2 d S T P . .
H28A H 0.6239 0.3149 1.1171 0.054 Uiso 0.5 1 calc R U P A .
H28B H 0.6384 0.1959 1.1098 0.054 Uiso 0.5 1 calc R U P . .
H28C H 0.5516 0.2392 1.1536 0.054 Uiso 0.5 1 calc R U P . .
C29 C 0.8938(3) 0.2500 0.9326(2) 0.0197(9) Uani 1 2 d S T P . .
C30 C 0.8912(4) 0.2500 1.0129(3) 0.0320(12) Uani 1 2 d S T P . .
H30 H 0.8322 0.2500 1.0353 0.038 Uiso 1 2 calc R U P . .
C31 C 0.9737(4) 0.2500 1.0606(3) 0.0416(14) Uani 1 2 d S T P . .
H31 H 0.9713 0.2500 1.1156 0.050 Uiso 1 2 calc R U P . .
C32 C 1.0593(5) 0.2500 1.0287(4) 0.0425(15) Uani 1 2 d S T P . .
H32 H 1.1159 0.2500 1.0616 0.051 Uiso 1 2 calc R U P . .
C33 C 1.0633(4) 0.2500 0.9490(4) 0.0426(14) Uani 1 2 d S T P . .
H33 H 1.1227 0.2500 0.9272 0.051 Uiso 1 2 calc R U P . .
C34 C 0.9805(4) 0.2500 0.9001(3) 0.0323(12) Uani 1 2 d S T P . .
H34 H 0.9834 0.2500 0.8452 0.039 Uiso 1 2 calc R U P . .
C35 C 0.8911(4) 0.2500 0.5632(3) 0.0258(10) Uani 1 2 d S T P . .
C36 C 0.9766(4) 0.2500 0.6066(3) 0.0371(13) Uani 1 2 d S T P . .
H36 H 0.9788 0.2500 0.6618 0.045 Uiso 1 2 calc R U P . .
C37 C 1.0590(5) 0.2500 0.5690(4) 0.0490(16) Uani 1 2 d S T P . .
H37 H 1.1182 0.2500 0.5985 0.059 Uiso 1 2 calc R U P . .
C38 C 1.0555(5) 0.2500 0.4878(4) 0.0508(17) Uani 1 2 d S T P . .
H38 H 1.1122 0.2500 0.4619 0.061 Uiso 1 2 calc R U P . .
C39 C 0.9692(5) 0.2500 0.4449(3) 0.0489(16) Uani 1 2 d S T P . .
H39 H 0.9667 0.2500 0.3897 0.059 Uiso 1 2 calc R U P . .
C40 C 0.8869(4) 0.2500 0.4823(3) 0.0349(13) Uani 1 2 d S T P . .
H40 H 0.8277 0.2500 0.4529 0.042 Uiso 1 2 calc R U P . .
C41 C 0.7958(5) 0.7922(6) 0.7228(4) 0.046(2) Uani 0.5 1 d D . P B -1
H41A H 0.8095 0.8651 0.7202 0.055 Uiso 0.5 1 calc R U P B -1
H41B H 0.7577 0.7802 0.7677 0.055 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.90249(14) 0.72389(18) 0.73512(12) 0.0590(9) Uani 0.5 1 d D . P B -1
Cl2 Cl 0.73176(14) 0.7527(13) 0.63501(12) 0.0614(8) Uani 0.5 1 d D . P B -1
C42A C 0.5694(11) 0.5369(13) 0.7862(8) 0.041(3) Uani 0.58(2) 1 d D . P C 1
H42A H 0.6043 0.4930 0.8248 0.049 Uiso 0.58(2) 1 calc R U P C 1
H42B H 0.5823 0.6076 0.8015 0.049 Uiso 0.58(2) 1 calc R U P C 1
Cl3A Cl 0.4515(6) 0.5140(6) 0.7878(6) 0.0649(17) Uani 0.58(2) 1 d D . P C 1
Cl4A Cl 0.6107(7) 0.5155(3) 0.6940(4) 0.0647(16) Uani 0.58(2) 1 d D . P C 1
C42B C 0.5629(14) 0.5585(19) 0.7730(16) 0.069(9) Uani 0.42(2) 1 d D . P C 2
H42D H 0.5645 0.6301 0.7574 0.082 Uiso 0.42(2) 1 calc R U P C 2
H42C H 0.5837 0.5548 0.8291 0.082 Uiso 0.42(2) 1 calc R U P C 2
Cl3B Cl 0.6411(7) 0.4936(10) 0.7220(9) 0.074(3) Uani 0.42(2) 1 d D . P C 2
Cl4B Cl 0.4461(7) 0.5154(10) 0.7601(10) 0.077(3) Uani 0.42(2) 1 d D . P C 2
C43A C 0.2414(17) 0.3128(12) 0.7729(11) 0.062(4) Uiso 0.283(12) 1 d D U P D -1
H43A H 0.1927 0.3635 0.7827 0.074 Uiso 0.283(12) 1 calc R U P D -1
H43B H 0.2928 0.3165 0.8148 0.074 Uiso 0.283(12) 1 calc R U P D -1
Cl5A Cl 0.1914(9) 0.1876(6) 0.7653(6) 0.080(3) Uiso 0.283(12) 1 d D U P D -1
Cl6A Cl 0.2858(4) 0.3301(5) 0.6780(7) 0.080(3) Uiso 0.283(12) 1 d D U P D -1
C43B C 0.227(3) 0.302(2) 0.7985(18) 0.064(6) Uiso 0.130(12) 1 d D U P E -2
H43C H 0.1799 0.3528 0.8116 0.077 Uiso 0.130(12) 1 calc R U P E -2
H43D H 0.2730 0.2920 0.8438 0.077 Uiso 0.130(12) 1 calc R U P E -2
Cl5B Cl 0.1707(11) 0.1844(8) 0.7685(7) 0.046(3) Uiso 0.130(12) 1 d D U P E -2
Cl6B Cl 0.2848(9) 0.3376(10) 0.7130(16) 0.083(5) Uiso 0.130(12) 1 d D U P E -2


#==============================================================================

# MOLECULAR GEOMETRY

_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 P2 2.2800(11) . ?
Au1 P1 2.2852(10) . ?
P1 N1 1.729(3) . ?
P1 N1 1.729(3) 4_565 ?
P1 C29 1.807(5) . ?
P2 N4 1.732(3) . ?
P2 N4 1.732(3) 4_565 ?
P2 C35 1.812(5) . ?
N1 C16 1.392(4) . ?
N1 C1 1.412(4) . ?
N2 C2 1.281(4) . ?
N2 C3 1.412(4) . ?
N3 C9 1.276(4) . ?
N3 C8 1.414(4) . ?
N4 C13 1.392(4) . ?
N4 C10 1.406(5) . ?
C1 C18 1.372(5) . ?
C1 C2 1.428(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 C19 1.515(5) . ?
C6 C7 1.392(5) . ?
C6 C20 1.510(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.433(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C11 C12 1.403(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.498(5) . ?
C16 C17 1.381(5) . ?
C16 C15 1.499(4) . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.515(9) . ?
C21 C14 1.540(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 C13 1.498(5) 4_565 ?
C14 C23A 1.601(12) . ?
C14 C23B 1.60(3) . ?
C23A C24A 1.524(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B C24B 1.54(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C15 C16 1.499(4) 4_565 ?
C15 C25B 1.53(6) . ?
C15 C27 1.544(6) . ?
C15 C25A 1.58(2) . ?
C25A C26A 1.46(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C25B C26B 1.48(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.385(7) . ?
C29 C34 1.393(7) . ?
C30 C31 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 C40 1.390(7) . ?
C36 C37 1.380(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl1 1.767(7) . ?
C41 Cl2 1.784(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42A Cl3A 1.707(16) . ?
C42A Cl4A 1.755(15) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B Cl3B 1.70(2) . ?
C42B Cl4B 1.756(19) . ?
C42B H42D 0.9900 . ?
C42B H42C 0.9900 . ?
C43A Cl6A 1.809(13) . ?
C43A Cl5A 1.811(11) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43B Cl6B 1.803(14) . ?
C43B Cl5B 1.812(12) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au1 P1 179.53(4) . . ?
N1 P1 N1 98.03(18) . 4_565 ?
N1 P1 C29 102.23(13) . . ?
N1 P1 C29 102.23(13) 4_565 . ?
N1 P1 Au1 115.19(9) . . ?
N1 P1 Au1 115.19(9) 4_565 . ?
C29 P1 Au1 120.69(15) . . ?
N4 P2 N4 97.7(2) . 4_565 ?
N4 P2 C35 102.22(14) . . ?
N4 P2 C35 102.22(14) 4_565 . ?
N4 P2 Au1 116.18(10) . . ?
N4 P2 Au1 116.17(10) 4_565 . ?
C35 P2 Au1 119.17(16) . . ?
C16 N1 C1 107.9(3) . . ?
C16 N1 P1 127.9(2) . . ?
C1 N1 P1 123.8(2) . . ?
C2 N2 C3 119.4(3) . . ?
C9 N3 C8 119.1(3) . . ?
C13 N4 C10 107.7(3) . . ?
C13 N4 P2 128.0(3) . . ?
C10 N4 P2 123.9(2) . . ?
C18 C1 N1 107.8(3) . . ?
C18 C1 C2 127.8(3) . . ?
N1 C1 C2 124.1(3) . . ?
N2 C2 C1 122.2(3) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 N2 121.1(3) . . ?
C8 C3 N2 120.0(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C19 119.8(3) . . ?
C6 C5 C19 120.3(4) . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C20 120.3(3) . . ?
C5 C6 C20 121.2(4) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 N3 121.6(3) . . ?
C3 C8 N3 119.3(3) . . ?
N3 C9 C10 121.5(4) . . ?
N3 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 N4 107.8(3) . . ?
C11 C10 C9 128.0(4) . . ?
N4 C10 C9 123.8(3) . . ?
C10 C11 C12 108.0(4) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 N4 108.1(3) . . ?
C12 C13 C14 130.2(3) . . ?
N4 C13 C14 121.4(3) . . ?
C17 C16 N1 107.8(3) . . ?
C17 C16 C15 129.0(3) . . ?
N1 C16 C15 123.0(3) . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C1 C18 C17 108.2(3) . . ?
C1 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C14 116.4(6) . . ?
C22 C21 H21A 108.2 . . ?
C14 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C14 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 C13 111.5(5) . 4_565 ?
C13 C14 C21 110.0(3) . . ?
C13 C14 C21 110.0(3) 4_565 . ?
C13 C14 C23A 114.6(4) . . ?
C13 C14 C23A 97.1(4) 4_565 . ?
C21 C14 C23A 113.0(6) . . ?
C13 C14 C23B 113.3(5) . . ?
C13 C14 C23B 113.3(5) 4_565 . ?
C21 C14 C23B 97.9(11) . . ?
C24A C23A C14 108.6(8) . . ?
C24A C23A H23A 110.0 . . ?
C14 C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C14 C23A H23B 110.0 . . ?
H23A C23A H23B 108.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24B C23B C14 112(2) . . ?
C24B C23B H23C 109.1 . . ?
C14 C23B H23C 109.1 . . ?
C24B C23B H23D 109.1 . . ?
C14 C23B H23D 109.1 . . ?
H23C C23B H23D 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C16 C15 C16 111.1(4) . 4_565 ?
C16 C15 C25B 119.2(17) . . ?
C16 C15 C25B 102(2) 4_565 . ?
C16 C15 C27 110.4(2) . . ?
C16 C15 C27 110.4(2) 4_565 . ?
C25B C15 C27 103(2) . . ?
C16 C15 C25A 108.1(4) . . ?
C16 C15 C25A 108.1(4) 4_565 . ?
C27 C15 C25A 108.7(8) . . ?
C26A C25A C15 121.4(14) . . ?
C26A C25A H25A 107.0 . . ?
C15 C25A H25A 107.0 . . ?
C26A C25A H25B 107.0 . . ?
C15 C25A H25B 107.0 . . ?
H25A C25A H25B 106.7 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C26B C25B C15 115(4) . . ?
C26B C25B H25C 108.6 . . ?
C15 C25B H25C 108.6 . . ?
C26B C25B H25D 108.6 . . ?
C15 C25B H25D 108.6 . . ?
H25C C25B H25D 107.6 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28 C27 C15 116.1(4) . . ?
C28 C27 H27A 108.3 . . ?
C15 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C15 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.5(5) . . ?
C30 C29 P1 118.3(4) . . ?
C34 C29 P1 122.2(3) . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.4(5) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C40 120.8(5) . . ?
C36 C35 P2 122.1(4) . . ?
C40 C35 P2 117.1(4) . . ?
C35 C36 C37 119.5(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 119.6(6) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
Cl1 C41 Cl2 109.3(5) . . ?
Cl1 C41 H41A 109.8 . . ?
Cl2 C41 H41A 109.8 . . ?
Cl1 C41 H41B 109.8 . . ?
Cl2 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
Cl3A C42A Cl4A 112.4(6) . . ?
Cl3A C42A H42A 109.1 . . ?
Cl4A C42A H42A 109.1 . . ?
Cl3A C42A H42B 109.1 . . ?
Cl4A C42A H42B 109.1 . . ?
H42A C42A H42B 107.9 . . ?
Cl3B C42B Cl4B 114.7(10) . . ?
Cl3B C42B H42D 108.6 . . ?
Cl4B C42B H42D 108.6 . . ?
Cl3B C42B H42C 108.6 . . ?
Cl4B C42B H42C 108.6 . . ?
H42D C42B H42C 107.6 . . ?
Cl6A C43A Cl5A 102.3(8) . . ?
Cl6A C43A H43A 111.3 . . ?
Cl5A C43A H43A 111.3 . . ?
Cl6A C43A H43B 111.3 . . ?
Cl5A C43A H43B 111.3 . . ?
H43A C43A H43B 109.2 . . ?
Cl6B C43B Cl5B 102.4(9) . . ?
Cl6B C43B H43C 111.3 . . ?
Cl5B C43B H43C 111.3 . . ?
Cl6B C43B H43D 111.3 . . ?
Cl5B C43B H43D 111.3 . . ?
H43C C43B H43D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 N1 C16 -7.1(3) 4_565 . . . ?
C29 P1 N1 C16 -111.5(3) . . . . ?
Au1 P1 N1 C16 115.7(2) . . . . ?
N1 P1 N1 C1 164.48(18) 4_565 . . . ?
C29 P1 N1 C1 60.0(3) . . . . ?
Au1 P1 N1 C1 -72.7(3) . . . . ?
N4 P2 N4 C13 10.6(4) 4_565 . . . ?
C35 P2 N4 C13 114.9(3) . . . . ?
Au1 P2 N4 C13 -113.6(3) . . . . ?
N4 P2 N4 C10 -160.4(2) 4_565 . . . ?
C35 P2 N4 C10 -56.0(3) . . . . ?
Au1 P2 N4 C10 75.4(3) . . . . ?
C16 N1 C1 C18 0.5(3) . . . . ?
P1 N1 C1 C18 -172.5(2) . . . . ?
C16 N1 C1 C2 -174.3(3) . . . . ?
P1 N1 C1 C2 12.7(4) . . . . ?
C3 N2 C2 C1 -176.1(3) . . . . ?
C18 C1 C2 N2 -169.4(3) . . . . ?
N1 C1 C2 N2 4.4(5) . . . . ?
C2 N2 C3 C4 56.5(5) . . . . ?
C2 N2 C3 C8 -124.9(4) . . . . ?
C8 C3 C4 C5 -0.4(6) . . . . ?
N2 C3 C4 C5 178.3(3) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C19 -178.5(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C19 C5 C6 C7 178.6(3) . . . . ?
C4 C5 C6 C20 -179.5(3) . . . . ?
C19 C5 C6 C20 -0.5(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C20 C6 C7 C8 179.4(4) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C6 C7 C8 N3 -178.8(3) . . . . ?
C4 C3 C8 C7 0.2(6) . . . . ?
N2 C3 C8 C7 -178.5(3) . . . . ?
C4 C3 C8 N3 178.9(3) . . . . ?
N2 C3 C8 N3 0.2(6) . . . . ?
C9 N3 C8 C7 -51.1(5) . . . . ?
C9 N3 C8 C3 130.3(4) . . . . ?
C8 N3 C9 C10 177.5(3) . . . . ?
C13 N4 C10 C11 -0.3(4) . . . . ?
P2 N4 C10 C11 172.2(3) . . . . ?
C13 N4 C10 C9 173.5(3) . . . . ?
P2 N4 C10 C9 -14.0(5) . . . . ?
N3 C9 C10 C11 164.8(4) . . . . ?
N3 C9 C10 N4 -7.6(6) . . . . ?
N4 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C12 -173.1(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 N4 -0.1(4) . . . . ?
C11 C12 C13 C14 174.6(4) . . . . ?
C10 N4 C13 C12 0.2(4) . . . . ?
P2 N4 C13 C12 -171.9(3) . . . . ?
C10 N4 C13 C14 -175.0(4) . . . . ?
P2 N4 C13 C14 12.9(5) . . . . ?
C1 N1 C16 C17 -0.7(3) . . . . ?
P1 N1 C16 C17 172.0(2) . . . . ?
C1 N1 C16 C15 174.1(3) . . . . ?
P1 N1 C16 C15 -13.2(5) . . . . ?
N1 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C18 -173.9(4) . . . . ?
N1 C1 C18 C17 -0.2(4) . . . . ?
C2 C1 C18 C17 174.4(3) . . . . ?
C16 C17 C18 C1 -0.2(4) . . . . ?
C12 C13 C14 C13 149.0(3) . . . 4_565 ?
N4 C13 C14 C13 -36.9(6) . . . 4_565 ?
C12 C13 C14 C21 26.7(7) . . . . ?
N4 C13 C14 C21 -159.3(4) . . . . ?
C12 C13 C14 C23A -102.0(6) . . . . ?
N4 C13 C14 C23A 72.1(6) . . . . ?
C12 C13 C14 C23B -81.8(11) . . . . ?
N4 C13 C14 C23B 92.3(10) . . . . ?
C22 C21 C14 C13 61.6(3) . . . . ?
C22 C21 C14 C13 -61.6(3) . . . 4_565 ?
C22 C21 C14 C23A -168.9(4) . . . . ?
C22 C21 C14 C23B 180.000(3) . . . . ?
C13 C14 C23A C24A 64.1(9) . . . . ?
C13 C14 C23A C24A -178.3(8) 4_565 . . . ?
C21 C14 C23A C24A -63.0(8) . . . . ?
C13 C14 C23B C24B -64.2(5) . . . . ?
C13 C14 C23B C24B 64.2(5) 4_565 . . . ?
C21 C14 C23B C24B 180.000(4) . . . . ?
C17 C16 C15 C16 -153.6(3) . . . 4_565 ?
N1 C16 C15 C16 32.8(5) . . . 4_565 ?
C17 C16 C15 C25B 89(3) . . . . ?
N1 C16 C15 C25B -85(3) . . . . ?
C17 C16 C15 C27 -30.7(5) . . . . ?
N1 C16 C15 C27 155.7(3) . . . . ?
C17 C16 C15 C25A 88.0(8) . . . . ?
N1 C16 C15 C25A -85.6(8) . . . . ?
C16 C15 C25A C26A 60.1(3) . . . . ?
C16 C15 C25A C26A -60.1(3) 4_565 . . . ?
C27 C15 C25A C26A 180.000(3) . . . . ?
C16 C15 C25B C26B -57(4) . . . . ?
C16 C15 C25B C26B -179(3) 4_565 . . . ?
C27 C15 C25B C26B 66(4) . . . . ?
C16 C15 C27 C28 -61.6(3) . . . . ?
C16 C15 C27 C28 61.6(3) 4_565 . . . ?
C25B C15 C27 C28 169.7(18) . . . . ?
C25A C15 C27 C28 180.000(2) . . . . ?
N1 P1 C29 C30 50.57(9) . . . . ?
N1 P1 C29 C30 -50.57(9) 4_565 . . . ?
Au1 P1 C29 C30 180.000(1) . . . . ?
N1 P1 C29 C34 -129.43(9) . . . . ?
N1 P1 C29 C34 129.43(9) 4_565 . . . ?
Au1 P1 C29 C34 0.000(2) . . . . ?
C34 C29 C30 C31 0.000(2) . . . . ?
P1 C29 C30 C31 180.000(2) . . . . ?
C29 C30 C31 C32 0.000(3) . . . . ?
C30 C31 C32 C33 0.000(3) . . . . ?
C31 C32 C33 C34 0.000(3) . . . . ?
C30 C29 C34 C33 0.000(2) . . . . ?
P1 C29 C34 C33 180.000(2) . . . . ?
C32 C33 C34 C29 0.000(2) . . . . ?
N4 P2 C35 C36 129.63(10) . . . . ?
N4 P2 C35 C36 -129.63(10) 4_565 . . . ?
Au1 P2 C35 C36 0.000(1) . . . . ?
N4 P2 C35 C40 -50.37(10) . . . . ?
N4 P2 C35 C40 50.37(10) 4_565 . . . ?
Au1 P2 C35 C40 180.000(1) . . . . ?
C40 C35 C36 C37 0.000(2) . . . . ?
P2 C35 C36 C37 180.000(1) . . . . ?
C35 C36 C37 C38 0.000(2) . . . . ?
C36 C37 C38 C39 0.000(2) . . . . ?
C37 C38 C39 C40 0.000(2) . . . . ?
C38 C39 C40 C35 0.000(1) . . . . ?
C36 C35 C40 C39 0.000(2) . . . . ?
P2 C35 C40 C39 180.000(1) . . . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_is_lo21b
_database_code_depnum_ccdc_archive 'CCDC 2226465'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H76 Cu F3 N10 O3 P2 S, 2(C4 H8 O)'
_chemical_formula_sum            'C67 H92 Cu F3 N10 O5 P2 S'
_chemical_formula_weight         1332.04

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   15.1056(8)
_cell_length_b                   21.1586(11)
_cell_length_c                   21.5192(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.733(2)
_cell_angle_gamma                90
_cell_volume                     6620.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            229236
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19305
_reflns_number_gt                13818
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+7.0316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19305
_refine_ls_number_parameters     872
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Cu1 Cu 0.61156(2) 0.24378(2) 0.33610(2) 0.02005(7) Uani 1 1 d . . . . .
S1 S 0.73712(4) 0.12881(3) 0.40691(3) 0.02610(12) Uani 1 1 d . . . . .
P1 P 0.54772(3) 0.29885(2) 0.39861(3) 0.01757(10) Uani 1 1 d . . . . .
P2 P 0.72646(3) 0.33180(2) 0.25159(3) 0.01753(10) Uani 1 1 d . . . . .
F1 F 0.87320(14) 0.14778(11) 0.50949(9) 0.0687(6) Uani 1 1 d . . . . .
F2 F 0.87906(12) 0.05912(8) 0.46344(9) 0.0530(4) Uani 1 1 d . . . . .
F3 F 0.91303(11) 0.14493(9) 0.42122(10) 0.0594(5) Uani 1 1 d . . . . .
O1 O 0.73045(11) 0.19671(7) 0.39488(8) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.68807(13) 0.10680(11) 0.45105(10) 0.0507(5) Uani 1 1 d . . . . .
O3 O 0.72923(14) 0.09106(8) 0.35063(9) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.55017(11) 0.24375(8) 0.45989(8) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.51260(11) 0.17347(8) 0.33473(8) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.61418(11) 0.19816(8) 0.25159(8) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.80576(11) 0.26776(8) 0.27117(8) 0.0173(3) Uani 1 1 d . . . . .
N5 N 0.81317(11) 0.39071(8) 0.27400(8) 0.0187(3) Uani 1 1 d . . . . .
N6 N 0.63383(12) 0.45973(8) 0.24758(9) 0.0211(3) Uani 1 1 d . . . . .
N7 N 0.52385(12) 0.49313(8) 0.33806(9) 0.0215(3) Uani 1 1 d . . . . .
N8 N 0.58807(12) 0.36211(8) 0.45001(8) 0.0193(3) Uani 1 1 d . . . . .
N9 N 0.43745(12) 0.31674(8) 0.36823(9) 0.0208(3) Uani 1 1 d . . . . .
N10 N 0.70356(12) 0.33455(8) 0.17126(8) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.51190(14) 0.18297(9) 0.44550(10) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.49129(14) 0.15153(9) 0.38468(10) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.4601 0.1121 0.3807 0.026 Uiso 1 1 calc R U . . .
C3 C 0.48508(13) 0.14337(9) 0.27402(10) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.41022(14) 0.10220(10) 0.25545(10) 0.0216(4) Uani 1 1 d . . . . .
H4 H 0.3762 0.0923 0.2854 0.026 Uiso 1 1 calc R U . . .
C5 C 0.38448(14) 0.07548(9) 0.19422(10) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.43201(14) 0.09208(10) 0.14915(10) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.50703(14) 0.13311(10) 0.16772(10) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.5396 0.1443 0.1373 0.026 Uiso 1 1 calc R U . . .
C8 C 0.53512(13) 0.15805(9) 0.22996(10) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.68714(14) 0.17892(9) 0.23611(10) 0.0189(4) Uani 1 1 d . . . . .
H9 H 0.6795 0.1416 0.2107 0.023 Uiso 1 1 calc R U . . .
C10 C 0.77721(13) 0.20597(9) 0.25191(10) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.85491(14) 0.16903(10) 0.25860(11) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.8557 0.1256 0.2476 0.027 Uiso 1 1 calc R U . . .
C12 C 0.93183(14) 0.20690(10) 0.28428(11) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.9942 0.1936 0.2951 0.028 Uiso 1 1 calc R U . . .
C13 C 0.90095(13) 0.26731(10) 0.29119(10) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.95665(13) 0.32424(10) 0.31971(10) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.90868(14) 0.38449(10) 0.29292(10) 0.0211(4) Uani 1 1 d . . . . .
C16 C 0.94713(15) 0.44154(10) 0.28418(11) 0.0262(4) Uani 1 1 d . . . . .
H16 H 1.0111 0.4506 0.2944 0.031 Uiso 1 1 calc R U . . .
C17 C 0.87550(15) 0.48414(10) 0.25745(11) 0.0249(4) Uani 1 1 d . . . . .
H17 H 0.8824 0.5266 0.2453 0.030 Uiso 1 1 calc R U . . .
C18 C 0.79376(14) 0.45321(9) 0.25206(10) 0.0205(4) Uani 1 1 d . . . . .
C19 C 0.70472(14) 0.48260(9) 0.23388(10) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.6981 0.5211 0.2104 0.024 Uiso 1 1 calc R U . . .
C20 C 0.55119(13) 0.49574(9) 0.22750(10) 0.0199(4) Uani 1 1 d . . . . .
C21 C 0.51809(14) 0.51636(10) 0.16380(11) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.5509 0.5052 0.1335 0.029 Uiso 1 1 calc R U . . .
C22 C 0.43840(14) 0.55283(10) 0.14310(11) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.39200(14) 0.57092(10) 0.18855(11) 0.0251(4) Uani 1 1 d . . . . .
C24 C 0.42464(14) 0.54947(9) 0.25163(11) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.3931 0.5620 0.2823 0.028 Uiso 1 1 calc R U . . .
C25 C 0.50145(13) 0.51040(9) 0.27220(10) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.55899(14) 0.43890(10) 0.35719(10) 0.0212(4) Uani 1 1 d . . . . .
H26 H 0.5715 0.4093 0.3275 0.025 Uiso 1 1 calc R U . . .
C27 C 0.57896(13) 0.42423(9) 0.42550(10) 0.0198(4) Uani 1 1 d . . . . .
C28 C 0.58839(14) 0.46497(9) 0.47661(10) 0.0220(4) Uani 1 1 d . . . . .
H28 H 0.5855 0.5098 0.4740 0.026 Uiso 1 1 calc R U . . .
C29 C 0.60300(14) 0.42892(10) 0.53340(10) 0.0224(4) Uani 1 1 d . . . . .
H29 H 0.6120 0.4452 0.5758 0.027 Uiso 1 1 calc R U . . .
C30 C 0.60196(14) 0.36621(9) 0.51699(10) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.56784(14) 0.25224(9) 0.52619(10) 0.0210(4) Uani 1 1 d . . . . .
C33 C 0.53973(15) 0.19909(10) 0.55251(11) 0.0244(4) Uani 1 1 d . . . . .
H33 H 0.5434 0.1927 0.5968 0.029 Uiso 1 1 calc R U . . .
C34 C 0.50458(16) 0.15601(10) 0.50215(11) 0.0244(4) Uani 1 1 d . . . . .
H34 H 0.4801 0.1154 0.5064 0.029 Uiso 1 1 calc R U . . .
C35 C 0.30505(15) 0.02979(11) 0.17692(12) 0.0293(5) Uani 1 1 d . . . . .
H35A H 0.2612 0.0433 0.1366 0.044 Uiso 1 1 calc R U . . .
H35B H 0.2743 0.0289 0.2116 0.044 Uiso 1 1 calc R U . . .
H35C H 0.3279 -0.0126 0.1713 0.044 Uiso 1 1 calc R U . . .
C36 C 0.40248(16) 0.06644(12) 0.08120(11) 0.0304(5) Uani 1 1 d . . . . .
H36A H 0.4411 0.0848 0.0558 0.046 Uiso 1 1 calc R U . . .
H36B H 0.3380 0.0776 0.0614 0.046 Uiso 1 1 calc R U . . .
H36C H 0.4092 0.0204 0.0823 0.046 Uiso 1 1 calc R U . . .
C37 C 1.05216(14) 0.32142(11) 0.30538(12) 0.0292(5) Uani 1 1 d . . . . .
H37A H 1.0887 0.3584 0.3260 0.035 Uiso 1 1 calc R U . . .
H37B H 1.0846 0.2830 0.3260 0.035 Uiso 1 1 calc R U . . .
C38 C 1.04987(16) 0.32070(12) 0.23448(13) 0.0339(5) Uani 1 1 d . . . . .
H38A H 1.1127 0.3168 0.2304 0.051 Uiso 1 1 calc R U . . .
H38B H 1.0224 0.3601 0.2141 0.051 Uiso 1 1 calc R U . . .
H38C H 1.0130 0.2847 0.2132 0.051 Uiso 1 1 calc R U . . .
C39 C 0.97466(17) 0.32297(12) 0.39446(11) 0.0322(5) Uani 1 1 d . . . . .
H39A H 1.0102 0.2843 0.4110 0.039 Uiso 1 1 calc R U . . .
H39B H 1.0139 0.3597 0.4126 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8908(2) 0.32440(12) 0.42008(12) 0.0369(6) Uani 1 1 d . . . . .
H40A H 0.9102 0.3228 0.4674 0.055 Uiso 1 1 calc R U . . .
H40B H 0.8516 0.2879 0.4034 0.055 Uiso 1 1 calc R U . . .
H40C H 0.8562 0.3634 0.4061 0.055 Uiso 1 1 calc R U . . .
C41 C 0.40368(16) 0.57183(13) 0.07323(12) 0.0351(6) Uani 1 1 d . . . . .
H41A H 0.3399 0.5578 0.0562 0.053 Uiso 1 1 calc R U . . .
H41B H 0.4420 0.5522 0.0484 0.053 Uiso 1 1 calc R U . . .
H41C H 0.4066 0.6179 0.0696 0.053 Uiso 1 1 calc R U . . .
C42 C 0.30853(16) 0.61357(12) 0.17014(13) 0.0349(5) Uani 1 1 d . . . . .
H42A H 0.2905 0.6254 0.2090 0.052 Uiso 1 1 calc R U . . .
H42B H 0.2576 0.5912 0.1403 0.052 Uiso 1 1 calc R U . . .
H42C H 0.3234 0.6517 0.1492 0.052 Uiso 1 1 calc R U . . .
C31 C 0.61775(14) 0.30931(9) 0.56044(10) 0.0221(4) Uani 1 1 d D U . . .
C43A C 0.7224(2) 0.29385(18) 0.58772(18) 0.0249(7) Uani 0.755(6) 1 d D U P A 1
H43A H 0.7532 0.3302 0.6136 0.030 Uiso 0.755(6) 1 calc R U P A 1
H43B H 0.7291 0.2570 0.6170 0.030 Uiso 0.755(6) 1 calc R U P A 1
C44A C 0.7707(2) 0.27955(18) 0.53637(17) 0.0364(9) Uani 0.755(6) 1 d D U P A 1
H44A H 0.7413 0.2432 0.5107 0.055 Uiso 0.755(6) 1 calc R U P A 1
H44B H 0.8355 0.2698 0.5569 0.055 Uiso 0.755(6) 1 calc R U P A 1
H44C H 0.7667 0.3164 0.5082 0.055 Uiso 0.755(6) 1 calc R U P A 1
C43B C 0.7229(6) 0.2957(5) 0.5620(6) 0.027(2) Uani 0.245(6) 1 d D U P A 2
H43C H 0.7279 0.2945 0.5171 0.033 Uiso 0.245(6) 1 calc R U P A 2
H43D H 0.7614 0.3312 0.5843 0.033 Uiso 0.245(6) 1 calc R U P A 2
C44B C 0.7606(7) 0.2341(5) 0.5956(5) 0.036(2) Uani 0.245(6) 1 d D U P A 2
H44D H 0.8269 0.2316 0.6001 0.054 Uiso 0.245(6) 1 calc R U P A 2
H44E H 0.7296 0.1983 0.5699 0.054 Uiso 0.245(6) 1 calc R U P A 2
H44F H 0.7497 0.2329 0.6384 0.054 Uiso 0.245(6) 1 calc R U P A 2
C45 C 0.58678(19) 0.32336(11) 0.62195(11) 0.0335(5) Uani 1 1 d . . . . .
H45A H 0.6001 0.2857 0.6502 0.040 Uiso 1 1 calc R U . . .
H45B H 0.6247 0.3585 0.6454 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4863(2) 0.34055(12) 0.61138(13) 0.0383(6) Uani 1 1 d . . . . .
H46A H 0.4723 0.3435 0.6532 0.057 Uiso 1 1 calc R U . . .
H46B H 0.4476 0.3079 0.5850 0.057 Uiso 1 1 calc R U . . .
H46C H 0.4740 0.3814 0.5892 0.057 Uiso 1 1 calc R U . . .
C47A C 0.38498(18) 0.33965(11) 0.41378(14) 0.0240(6) Uani 0.913(6) 1 d D U P B
1
H47A H 0.4327 0.3535 0.4534 0.029 Uiso 0.913(6) 1 calc R U P B 1
C48A C 0.3293(3) 0.28901(17) 0.43638(18) 0.0308(8) Uani 0.913(6) 1 d D U P B 1
H48A H 0.3093 0.3050 0.4731 0.046 Uiso 0.913(6) 1 calc R U P B 1
H48B H 0.3674 0.2513 0.4495 0.046 Uiso 0.913(6) 1 calc R U P B 1
H48C H 0.2753 0.2781 0.4010 0.046 Uiso 0.913(6) 1 calc R U P B 1
C49A C 0.32756(19) 0.39838(12) 0.38929(16) 0.0316(7) Uani 0.913(6) 1 d D U P B
1
H49A H 0.3069 0.4172 0.4246 0.047 Uiso 0.913(6) 1 calc R U P B 1
H49B H 0.2739 0.3866 0.3540 0.047 Uiso 0.913(6) 1 calc R U P B 1
H49C H 0.3649 0.4291 0.3735 0.047 Uiso 0.913(6) 1 calc R U P B 1
C47B C 0.348(2) 0.3345(11) 0.3872(13) 0.027(3) Uiso 0.087(6) 1 d D U P B 2
H47B H 0.2986 0.3416 0.3460 0.032 Uiso 0.087(6) 1 calc R U P B 2
C48B C 0.311(4) 0.2852(16) 0.425(2) 0.029(5) Uiso 0.087(6) 1 d D U P B 2
H48D H 0.3010 0.2453 0.4013 0.044 Uiso 0.087(6) 1 calc R U P B 2
H48E H 0.3556 0.2786 0.4673 0.044 Uiso 0.087(6) 1 calc R U P B 2
H48F H 0.2526 0.2998 0.4318 0.044 Uiso 0.087(6) 1 calc R U P B 2
C49B C 0.364(2) 0.3975(11) 0.4223(14) 0.028(4) Uiso 0.087(6) 1 d D U P B 2
H49D H 0.3878 0.4281 0.3965 0.042 Uiso 0.087(6) 1 calc R U P B 2
H49E H 0.3064 0.4132 0.4288 0.042 Uiso 0.087(6) 1 calc R U P B 2
H49F H 0.4094 0.3920 0.4643 0.042 Uiso 0.087(6) 1 calc R U P B 2
C50 C 0.39521(14) 0.30227(10) 0.29866(11) 0.0240(4) Uani 1 1 d . . . . .
H50 H 0.4443 0.2811 0.2829 0.029 Uiso 1 1 calc R U . . .
C51 C 0.31598(16) 0.25492(11) 0.28779(13) 0.0340(5) Uani 1 1 d . . . . .
H51A H 0.3013 0.2391 0.2434 0.051 Uiso 1 1 calc R U . . .
H51B H 0.2618 0.2758 0.2951 0.051 Uiso 1 1 calc R U . . .
H51C H 0.3341 0.2195 0.3179 0.051 Uiso 1 1 calc R U . . .
C52 C 0.36556(17) 0.36057(11) 0.25561(12) 0.0325(5) Uani 1 1 d . . . . .
H52A H 0.3488 0.3477 0.2102 0.049 Uiso 1 1 calc R U . . .
H52B H 0.4165 0.3908 0.2635 0.049 Uiso 1 1 calc R U . . .
H52C H 0.3125 0.3804 0.2656 0.049 Uiso 1 1 calc R U . . .
C53 C 0.77925(15) 0.34404(11) 0.13926(11) 0.0269(5) Uani 1 1 d . . . . .
H53 H 0.8336 0.3588 0.1741 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7587(2) 0.39689(13) 0.08907(13) 0.0388(6) Uani 1 1 d . . . . .
H54A H 0.8146 0.4071 0.0764 0.058 Uiso 1 1 calc R U . . .
H54B H 0.7377 0.4345 0.1076 0.058 Uiso 1 1 calc R U . . .
H54C H 0.7106 0.3830 0.0511 0.058 Uiso 1 1 calc R U . . .
C55 C 0.81011(18) 0.28338(13) 0.11287(13) 0.0360(6) Uani 1 1 d . . . . .
H55A H 0.8669 0.2914 0.1005 0.054 Uiso 1 1 calc R U . . .
H55B H 0.7620 0.2692 0.0750 0.054 Uiso 1 1 calc R U . . .
H55C H 0.8212 0.2505 0.1462 0.054 Uiso 1 1 calc R U . . .
C56 C 0.60692(15) 0.33704(11) 0.12984(11) 0.0268(5) Uani 1 1 d . . . . .
H56 H 0.5987 0.3784 0.1064 0.032 Uiso 1 1 calc R U . . .
C57 C 0.53532(15) 0.33369(11) 0.16760(12) 0.0286(5) Uani 1 1 d . . . . .
H57A H 0.4742 0.3418 0.1385 0.043 Uiso 1 1 calc R U . . .
H57B H 0.5492 0.3655 0.2020 0.043 Uiso 1 1 calc R U . . .
H57C H 0.5364 0.2915 0.1867 0.043 Uiso 1 1 calc R U . . .
C58 C 0.58745(18) 0.28459(14) 0.07896(13) 0.0397(6) Uani 1 1 d . . . . .
H58A H 0.5217 0.2842 0.0564 0.060 Uiso 1 1 calc R U . . .
H58B H 0.6050 0.2437 0.1001 0.060 Uiso 1 1 calc R U . . .
H58C H 0.6232 0.2923 0.0479 0.060 Uiso 1 1 calc R U . . .
C59 C 0.85689(17) 0.12008(13) 0.45250(13) 0.0375(6) Uani 1 1 d . . . . .
O4A O 0.5990(3) 0.0796(3) 0.0404(3) 0.0417(9) Uani 0.571(12) 1 d D U P C 1
C60A C 0.6097(4) 0.0158(4) 0.0689(5) 0.0379(10) Uani 0.571(12) 1 d D U P C 1
H60A H 0.5720 -0.0148 0.0380 0.046 Uiso 0.571(12) 1 calc R U P C 1
H60B H 0.5890 0.0154 0.1087 0.046 Uiso 0.571(12) 1 calc R U P C 1
C61A C 0.7104(4) -0.0023(3) 0.0843(3) 0.0342(9) Uani 0.571(12) 1 d D U P C 1
H61A H 0.7289 -0.0295 0.1231 0.041 Uiso 0.571(12) 1 calc R U P C 1
H61B H 0.7249 -0.0240 0.0475 0.041 Uiso 0.571(12) 1 calc R U P C 1
C62A C 0.7550(3) 0.0622(3) 0.0962(4) 0.0407(10) Uani 0.571(12) 1 d D U P C 1
H62A H 0.8168 0.0619 0.0887 0.049 Uiso 0.571(12) 1 calc R U P C 1
H62B H 0.7603 0.0769 0.1408 0.049 Uiso 0.571(12) 1 calc R U P C 1
C63A C 0.6876(4) 0.1037(3) 0.0461(4) 0.0457(10) Uani 0.571(12) 1 d D U P C 1
H63A H 0.6916 0.1483 0.0608 0.055 Uiso 0.571(12) 1 calc R U P C 1
H63B H 0.7022 0.1019 0.0040 0.055 Uiso 0.571(12) 1 calc R U P C 1
O4B O 0.5933(4) 0.0687(3) 0.0239(4) 0.0422(13) Uiso 0.429(12) 1 d D U P C 2
C60B C 0.6177(6) 0.0208(5) 0.0734(7) 0.0414(14) Uiso 0.429(12) 1 d D U P C 2
H60C H 0.5850 -0.0193 0.0586 0.050 Uiso 0.429(12) 1 calc R U P C 2
H60D H 0.6034 0.0347 0.1135 0.050 Uiso 0.429(12) 1 calc R U P C 2
C61B C 0.7198(6) 0.0134(4) 0.0837(5) 0.0406(13) Uiso 0.429(12) 1 d D U P C 2
H61C H 0.7337 -0.0144 0.0505 0.049 Uiso 0.429(12) 1 calc R U P C 2
H61D H 0.7497 -0.0039 0.1271 0.049 Uiso 0.429(12) 1 calc R U P C 2
C62B C 0.7499(5) 0.0814(4) 0.0772(5) 0.0421(13) Uiso 0.429(12) 1 d D U P C 2
H62C H 0.8084 0.0828 0.0649 0.051 Uiso 0.429(12) 1 calc R U P C 2
H62D H 0.7570 0.1053 0.1178 0.051 Uiso 0.429(12) 1 calc R U P C 2
C63B C 0.6695(5) 0.1071(4) 0.0228(5) 0.0423(13) Uiso 0.429(12) 1 d D U P C 2
H63C H 0.6571 0.1519 0.0308 0.051 Uiso 0.429(12) 1 calc R U P C 2
H63D H 0.6834 0.1039 -0.0194 0.051 Uiso 0.429(12) 1 calc R U P C 2
O5 O 0.41669(17) 0.01799(10) 0.41737(11) 0.0577(6) Uani 1 1 d . . . . .
C64 C 0.35712(19) -0.00663(13) 0.45203(14) 0.0392(6) Uani 1 1 d . . . . .
H64A H 0.3213 0.0278 0.4648 0.047 Uiso 1 1 calc R U . . .
H64B H 0.3927 -0.0287 0.4914 0.047 Uiso 1 1 calc R U . . .
C65 C 0.2932(2) -0.05273(14) 0.40653(14) 0.0440(6) Uani 1 1 d . . . . .
H65A H 0.2945 -0.0948 0.4268 0.053 Uiso 1 1 calc R U . . .
H65B H 0.2291 -0.0369 0.3942 0.053 Uiso 1 1 calc R U . . .
C66 C 0.3313(2) -0.05582(16) 0.34884(15) 0.0528(8) Uani 1 1 d . . . . .
H66A H 0.3333 -0.1000 0.3342 0.063 Uiso 1 1 calc R U . . .
H66B H 0.2934 -0.0304 0.3127 0.063 Uiso 1 1 calc R U . . .
C67 C 0.4264(2) -0.02899(13) 0.37233(14) 0.0431(6) Uani 1 1 d . . . . .
H67A H 0.4711 -0.0619 0.3935 0.052 Uiso 1 1 calc R U . . .
H67B H 0.4466 -0.0101 0.3364 0.052 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
Cu1 N3 2.0686(17) . ?
Cu1 N2 2.1035(17) . ?
Cu1 O1 2.1412(15) . ?
Cu1 P1 2.1911(6) . ?
S1 O3 1.4285(18) . ?
S1 O2 1.4315(19) . ?
S1 O1 1.4586(16) . ?
S1 C59 1.819(3) . ?
P1 N9 1.6597(18) . ?
P1 N8 1.7381(17) . ?
P1 N1 1.7530(18) . ?
P2 N10 1.6694(18) . ?
P2 N5 1.7773(17) . ?
P2 N4 1.7818(17) . ?
F1 C59 1.321(3) . ?
F2 C59 1.337(3) . ?
F3 C59 1.326(3) . ?
N1 C32 1.390(3) . ?
N1 C1 1.410(2) . ?
N2 C2 1.289(3) . ?
N2 C3 1.411(3) . ?
N3 C9 1.300(3) . ?
N3 C8 1.436(2) . ?
N4 C13 1.385(2) . ?
N4 C10 1.404(2) . ?
N5 C15 1.395(3) . ?
N5 C18 1.408(3) . ?
N6 C19 1.280(3) . ?
N6 C20 1.426(3) . ?
N7 C26 1.284(3) . ?
N7 C25 1.413(3) . ?
N8 C30 1.402(3) . ?
N8 C27 1.409(2) . ?
N9 C50 1.491(3) . ?
N9 C47A 1.498(3) . ?
N9 C47B 1.57(3) . ?
N10 C56 1.491(3) . ?
N10 C53 1.500(3) . ?
C1 C34 1.377(3) . ?
C1 C2 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C35 1.507(3) . ?
C6 C7 1.397(3) . ?
C6 C36 1.509(3) . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.429(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.502(3) . ?
C14 C15 1.502(3) . ?
C14 C37 1.556(3) . ?
C14 C39 1.557(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.406(3) . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(3) . ?
C22 C41 1.506(3) . ?
C23 C24 1.389(3) . ?
C23 C42 1.513(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.452(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(3) . ?
C28 C29 1.406(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(3) . ?
C32 C33 1.377(3) . ?
C32 C31 1.506(3) . ?
C33 C34 1.405(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.513(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 C45 1.548(3) . ?
C31 C43A 1.564(4) . ?
C31 C43B 1.606(8) . ?
C43A C44A 1.511(5) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C43B C44B 1.524(9) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C46 1.517(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A C48A 1.521(3) . ?
C47A C49A 1.525(3) . ?
C47A H47A 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B C48B 1.520(10) . ?
C47B C49B 1.521(10) . ?
C47B H47B 1.0000 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 C51 1.529(3) . ?
C50 C52 1.535(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.527(3) . ?
C53 C54 1.527(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.521(3) . ?
C56 C58 1.530(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O4A C63A 1.406(5) . ?
O4A C60A 1.474(6) . ?
C60A C61A 1.514(5) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.514(6) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.542(7) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
O4B C63B 1.414(7) . ?
O4B C60B 1.444(7) . ?
C60B C61B 1.505(7) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.527(8) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.539(8) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
O5 C64 1.415(3) . ?
O5 C67 1.423(4) . ?
C64 C65 1.527(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.505(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.499(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 80.83(7) . . ?
N3 Cu1 O1 95.13(6) . . ?
N2 Cu1 O1 99.11(6) . . ?
N3 Cu1 P1 154.74(5) . . ?
N2 Cu1 P1 87.44(5) . . ?
O1 Cu1 P1 108.84(5) . . ?
O3 S1 O2 116.20(13) . . ?
O3 S1 O1 114.48(10) . . ?
O2 S1 O1 114.51(12) . . ?
O3 S1 C59 104.04(12) . . ?
O2 S1 C59 103.14(12) . . ?
O1 S1 C59 101.91(11) . . ?
N9 P1 N8 102.49(9) . . ?
N9 P1 N1 105.20(9) . . ?
N8 P1 N1 95.81(8) . . ?
N9 P1 Cu1 116.18(7) . . ?
N8 P1 Cu1 131.57(6) . . ?
N1 P1 Cu1 100.67(6) . . ?
N10 P2 N5 100.78(9) . . ?
N10 P2 N4 102.04(8) . . ?
N5 P2 N4 94.04(8) . . ?
S1 O1 Cu1 124.71(9) . . ?
C32 N1 C1 107.26(16) . . ?
C32 N1 P1 130.17(14) . . ?
C1 N1 P1 121.18(14) . . ?
C2 N2 C3 122.14(17) . . ?
C2 N2 Cu1 125.46(14) . . ?
C3 N2 Cu1 111.22(13) . . ?
C9 N3 C8 114.85(17) . . ?
C9 N3 Cu1 126.23(14) . . ?
C8 N3 Cu1 110.38(12) . . ?
C13 N4 C10 107.18(16) . . ?
C13 N4 P2 130.82(14) . . ?
C10 N4 P2 120.37(13) . . ?
C15 N5 C18 106.93(16) . . ?
C15 N5 P2 129.86(14) . . ?
C18 N5 P2 119.77(13) . . ?
C19 N6 C20 116.52(17) . . ?
C26 N7 C25 121.22(18) . . ?
C30 N8 C27 107.41(16) . . ?
C30 N8 P1 129.12(14) . . ?
C27 N8 P1 119.90(14) . . ?
C50 N9 C47A 124.39(18) . . ?
C50 N9 C47B 98.4(11) . . ?
C50 N9 P1 117.33(13) . . ?
C47A N9 P1 117.94(16) . . ?
C47B N9 P1 143.2(11) . . ?
C56 N10 C53 117.74(17) . . ?
C56 N10 P2 120.99(15) . . ?
C53 N10 P2 120.70(14) . . ?
C34 C1 N1 108.05(18) . . ?
C34 C1 C2 124.72(19) . . ?
N1 C1 C2 127.02(19) . . ?
N2 C2 C1 123.76(19) . . ?
N2 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C4 C3 C8 119.27(19) . . ?
C4 C3 N2 123.96(18) . . ?
C8 C3 N2 116.74(17) . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.43(19) . . ?
C4 C5 C35 119.7(2) . . ?
C6 C5 C35 120.92(19) . . ?
C7 C6 C5 119.12(19) . . ?
C7 C6 C36 120.3(2) . . ?
C5 C6 C36 120.61(19) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C3 119.18(18) . . ?
C7 C8 N3 123.01(18) . . ?
C3 C8 N3 117.80(18) . . ?
N3 C9 C10 129.20(19) . . ?
N3 C9 H9 115.4 . . ?
C10 C9 H9 115.4 . . ?
C11 C10 N4 108.13(17) . . ?
C11 C10 C9 121.60(18) . . ?
N4 C10 C9 129.76(18) . . ?
C10 C11 C12 107.95(18) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
C13 C12 C11 107.71(18) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 N4 108.98(18) . . ?
C12 C13 C14 128.14(18) . . ?
N4 C13 C14 122.75(17) . . ?
C15 C14 C13 111.44(17) . . ?
C15 C14 C37 109.47(17) . . ?
C13 C14 C37 109.57(18) . . ?
C15 C14 C39 110.01(18) . . ?
C13 C14 C39 109.26(17) . . ?
C37 C14 C39 106.99(18) . . ?
C16 C15 N5 108.62(18) . . ?
C16 C15 C14 128.33(19) . . ?
N5 C15 C14 123.03(18) . . ?
C15 C16 C17 108.19(19) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
C18 C17 C16 107.67(19) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 N5 108.56(18) . . ?
C17 C18 C19 124.77(19) . . ?
N5 C18 C19 126.32(18) . . ?
N6 C19 C18 123.61(19) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C21 C20 C25 119.16(18) . . ?
C21 C20 N6 121.05(19) . . ?
C25 C20 N6 119.79(18) . . ?
C20 C21 C22 122.3(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 C41 120.1(2) . . ?
C23 C22 C41 121.2(2) . . ?
C24 C23 C22 118.72(19) . . ?
C24 C23 C42 120.0(2) . . ?
C22 C23 C42 121.2(2) . . ?
C23 C24 C25 123.2(2) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C20 117.79(19) . . ?
C24 C25 N7 115.06(18) . . ?
C20 C25 N7 127.02(18) . . ?
N7 C26 C27 118.03(19) . . ?
N7 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 N8 107.89(18) . . ?
C28 C27 C26 128.63(19) . . ?
N8 C27 C26 123.42(18) . . ?
C27 C28 C29 108.25(18) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
C30 C29 C28 108.22(19) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C29 C30 N8 108.21(18) . . ?
C29 C30 C31 128.74(19) . . ?
N8 C30 C31 122.97(17) . . ?
C33 C32 N1 108.77(18) . . ?
C33 C32 C31 128.5(2) . . ?
N1 C32 C31 122.49(18) . . ?
C32 C33 C34 107.85(19) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
C1 C34 C33 108.05(19) . . ?
C1 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 115.48(18) . . ?
C38 C37 H37A 108.4 . . ?
C14 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C14 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C14 116.55(19) . . ?
C40 C39 H39A 108.2 . . ?
C14 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C14 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C31 C32 111.34(17) . . ?
C30 C31 C45 110.14(17) . . ?
C32 C31 C45 110.20(18) . . ?
C30 C31 C43A 112.0(2) . . ?
C32 C31 C43A 109.7(2) . . ?
C45 C31 C43A 103.2(2) . . ?
C30 C31 C43B 98.4(4) . . ?
C32 C31 C43B 103.2(5) . . ?
C45 C31 C43B 122.9(5) . . ?
C44A C43A C31 114.0(3) . . ?
C44A C43A H43A 108.8 . . ?
C31 C43A H43A 108.8 . . ?
C44A C43A H43B 108.8 . . ?
C31 C43A H43B 108.8 . . ?
H43A C43A H43B 107.6 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C44B C43B C31 113.8(7) . . ?
C44B C43B H43C 108.8 . . ?
C31 C43B H43C 108.8 . . ?
C44B C43B H43D 108.8 . . ?
C31 C43B H43D 108.8 . . ?
H43C C43B H43D 107.7 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46 C45 C31 116.1(2) . . ?
C46 C45 H45A 108.3 . . ?
C31 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C31 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47A C48A 114.7(2) . . ?
N9 C47A C49A 112.9(2) . . ?
C48A C47A C49A 111.9(2) . . ?
N9 C47A H47A 105.5 . . ?
C48A C47A H47A 105.5 . . ?
C49A C47A H47A 105.5 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C47B C49B 111.7(14) . . ?
C48B C47B N9 116(3) . . ?
C49B C47B N9 108(2) . . ?
C48B C47B H47B 106.9 . . ?
C49B C47B H47B 106.9 . . ?
N9 C47B H47B 106.9 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N9 C50 C51 113.08(19) . . ?
N9 C50 C52 114.60(18) . . ?
C51 C50 C52 110.24(19) . . ?
N9 C50 H50 106.1 . . ?
C51 C50 H50 106.1 . . ?
C52 C50 H50 106.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 C55 113.95(19) . . ?
N10 C53 C54 112.88(19) . . ?
C55 C53 C54 112.1(2) . . ?
N10 C53 H53 105.7 . . ?
C55 C53 H53 105.7 . . ?
C54 C53 H53 105.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 C57 113.69(18) . . ?
N10 C56 C58 111.67(19) . . ?
C57 C56 C58 108.8(2) . . ?
N10 C56 H56 107.5 . . ?
C57 C56 H56 107.5 . . ?
C58 C56 H56 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F1 C59 F3 108.1(2) . . ?
F1 C59 F2 106.8(2) . . ?
F3 C59 F2 107.9(2) . . ?
F1 C59 S1 111.32(18) . . ?
F3 C59 S1 111.44(18) . . ?
F2 C59 S1 110.97(19) . . ?
C63A O4A C60A 107.5(4) . . ?
O4A C60A C61A 108.3(4) . . ?
O4A C60A H60A 110.0 . . ?
C61A C60A H60A 110.0 . . ?
O4A C60A H60B 110.0 . . ?
C61A C60A H60B 110.0 . . ?
H60A C60A H60B 108.4 . . ?
C62A C61A C60A 100.6(4) . . ?
C62A C61A H61A 111.7 . . ?
C60A C61A H61A 111.7 . . ?
C62A C61A H61B 111.7 . . ?
C60A C61A H61B 111.7 . . ?
H61A C61A H61B 109.4 . . ?
C61A C62A C63A 102.4(4) . . ?
C61A C62A H62A 111.3 . . ?
C63A C62A H62A 111.3 . . ?
C61A C62A H62B 111.3 . . ?
C63A C62A H62B 111.3 . . ?
H62A C62A H62B 109.2 . . ?
O4A C63A C62A 106.7(4) . . ?
O4A C63A H63A 110.4 . . ?
C62A C63A H63A 110.4 . . ?
O4A C63A H63B 110.4 . . ?
C62A C63A H63B 110.4 . . ?
H63A C63A H63B 108.6 . . ?
C63B O4B C60B 111.7(5) . . ?
O4B C60B C61B 103.2(6) . . ?
O4B C60B H60C 111.1 . . ?
C61B C60B H60C 111.1 . . ?
O4B C60B H60D 111.1 . . ?
C61B C60B H60D 111.1 . . ?
H60C C60B H60D 109.1 . . ?
C60B C61B C62B 101.9(5) . . ?
C60B C61B H61C 111.4 . . ?
C62B C61B H61C 111.4 . . ?
C60B C61B H61D 111.4 . . ?
C62B C61B H61D 111.4 . . ?
H61C C61B H61D 109.2 . . ?
C61B C62B C63B 102.1(5) . . ?
C61B C62B H62C 111.3 . . ?
C63B C62B H62C 111.3 . . ?
C61B C62B H62D 111.3 . . ?
C63B C62B H62D 111.3 . . ?
H62C C62B H62D 109.2 . . ?
O4B C63B C62B 105.2(5) . . ?
O4B C63B H63C 110.7 . . ?
C62B C63B H63C 110.7 . . ?
O4B C63B H63D 110.7 . . ?
C62B C63B H63D 110.7 . . ?
H63C C63B H63D 108.8 . . ?
C64 O5 C67 107.4(2) . . ?
O5 C64 C65 106.2(2) . . ?
O5 C64 H64A 110.5 . . ?
C65 C64 H64A 110.5 . . ?
O5 C64 H64B 110.5 . . ?
C65 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C66 C65 C64 103.9(2) . . ?
C66 C65 H65A 111.0 . . ?
C64 C65 H65A 111.0 . . ?
C66 C65 H65B 111.0 . . ?
C64 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
C67 C66 C65 104.6(2) . . ?
C67 C66 H66A 110.8 . . ?
C65 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C65 C66 H66B 110.8 . . ?
H66A C66 H66B 108.9 . . ?
O5 C67 C66 103.2(2) . . ?
O5 C67 H67A 111.1 . . ?
C66 C67 H67A 111.1 . . ?
O5 C67 H67B 111.1 . . ?
C66 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?

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
O3 S1 O1 Cu1 62.92(15) . . . . ?
O2 S1 O1 Cu1 -74.87(15) . . . . ?
C59 S1 O1 Cu1 174.55(12) . . . . ?
N9 P1 N1 C32 -97.69(19) . . . . ?
N8 P1 N1 C32 6.97(19) . . . . ?
Cu1 P1 N1 C32 141.22(17) . . . . ?
N9 P1 N1 C1 67.03(17) . . . . ?
N8 P1 N1 C1 171.69(15) . . . . ?
Cu1 P1 N1 C1 -54.06(15) . . . . ?
N10 P2 N4 C13 97.16(19) . . . . ?
N5 P2 N4 C13 -4.78(19) . . . . ?
N10 P2 N4 C10 -66.28(16) . . . . ?
N5 P2 N4 C10 -168.21(15) . . . . ?
N10 P2 N5 C15 -97.10(19) . . . . ?
N4 P2 N5 C15 5.98(19) . . . . ?
N10 P2 N5 C18 59.04(17) . . . . ?
N4 P2 N5 C18 162.12(16) . . . . ?
N9 P1 N8 C30 98.26(18) . . . . ?
N1 P1 N8 C30 -8.75(18) . . . . ?
Cu1 P1 N8 C30 -118.56(16) . . . . ?
N9 P1 N8 C27 -57.58(17) . . . . ?
N1 P1 N8 C27 -164.59(15) . . . . ?
Cu1 P1 N8 C27 85.60(16) . . . . ?
N8 P1 N9 C50 141.45(15) . . . . ?
N1 P1 N9 C50 -118.90(15) . . . . ?
Cu1 P1 N9 C50 -8.57(17) . . . . ?
N8 P1 N9 C47A -44.95(17) . . . . ?
N1 P1 N9 C47A 54.70(17) . . . . ?
Cu1 P1 N9 C47A 165.02(13) . . . . ?
N8 P1 N9 C47B -53.9(14) . . . . ?
N1 P1 N9 C47B 45.7(14) . . . . ?
Cu1 P1 N9 C47B 156.0(13) . . . . ?
N5 P2 N10 C56 -132.71(16) . . . . ?
N4 P2 N10 C56 130.75(16) . . . . ?
N5 P2 N10 C53 38.37(17) . . . . ?
N4 P2 N10 C53 -58.17(17) . . . . ?
C32 N1 C1 C34 1.5(2) . . . . ?
P1 N1 C1 C34 -166.35(15) . . . . ?
C32 N1 C1 C2 -173.4(2) . . . . ?
P1 N1 C1 C2 18.7(3) . . . . ?
C3 N2 C2 C1 -175.18(18) . . . . ?
Cu1 N2 C2 C1 18.3(3) . . . . ?
C34 C1 C2 N2 -168.1(2) . . . . ?
N1 C1 C2 N2 6.0(3) . . . . ?
C2 N2 C3 C4 22.5(3) . . . . ?
Cu1 N2 C3 C4 -169.29(16) . . . . ?
C2 N2 C3 C8 -159.64(19) . . . . ?
Cu1 N2 C3 C8 8.6(2) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
N2 C3 C4 C5 177.89(18) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C3 C4 C5 C35 178.16(19) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C35 C5 C6 C7 -178.06(19) . . . . ?
C4 C5 C6 C36 -176.82(19) . . . . ?
C35 C5 C6 C36 2.3(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C36 C6 C7 C8 179.27(19) . . . . ?
C6 C7 C8 C3 -2.3(3) . . . . ?
C6 C7 C8 N3 177.26(18) . . . . ?
C4 C3 C8 C7 2.4(3) . . . . ?
N2 C3 C8 C7 -175.60(17) . . . . ?
C4 C3 C8 N3 -177.16(17) . . . . ?
N2 C3 C8 N3 4.9(3) . . . . ?
C9 N3 C8 C7 -45.3(3) . . . . ?
Cu1 N3 C8 C7 164.61(16) . . . . ?
C9 N3 C8 C3 134.23(19) . . . . ?
Cu1 N3 C8 C3 -15.9(2) . . . . ?
C8 N3 C9 C10 -177.4(2) . . . . ?
Cu1 N3 C9 C10 -32.8(3) . . . . ?
C13 N4 C10 C11 -1.7(2) . . . . ?
P2 N4 C10 C11 165.27(14) . . . . ?
C13 N4 C10 C9 170.1(2) . . . . ?
P2 N4 C10 C9 -23.0(3) . . . . ?
N3 C9 C10 C11 150.1(2) . . . . ?
N3 C9 C10 N4 -20.7(4) . . . . ?
N4 C10 C11 C12 2.2(2) . . . . ?
C9 C10 C11 C12 -170.32(19) . . . . ?
C10 C11 C12 C13 -1.9(3) . . . . ?
C11 C12 C13 N4 0.9(2) . . . . ?
C11 C12 C13 C14 176.7(2) . . . . ?
C10 N4 C13 C12 0.5(2) . . . . ?
P2 N4 C13 C12 -164.60(16) . . . . ?
C10 N4 C13 C14 -175.65(18) . . . . ?
P2 N4 C13 C14 19.3(3) . . . . ?
C12 C13 C14 C15 154.3(2) . . . . ?
N4 C13 C14 C15 -30.4(3) . . . . ?
C12 C13 C14 C37 33.0(3) . . . . ?
N4 C13 C14 C37 -151.71(19) . . . . ?
C12 C13 C14 C39 -84.0(3) . . . . ?
N4 C13 C14 C39 91.4(2) . . . . ?
C18 N5 C15 C16 1.1(2) . . . . ?
P2 N5 C15 C16 159.59(16) . . . . ?
C18 N5 C15 C14 179.62(19) . . . . ?
P2 N5 C15 C14 -21.9(3) . . . . ?
C13 C14 C15 C16 -150.0(2) . . . . ?
C37 C14 C15 C16 -28.7(3) . . . . ?
C39 C14 C15 C16 88.6(3) . . . . ?
C13 C14 C15 N5 31.8(3) . . . . ?
C37 C14 C15 N5 153.2(2) . . . . ?
C39 C14 C15 N5 -89.6(2) . . . . ?
N5 C15 C16 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 N5 -1.2(3) . . . . ?
C16 C17 C18 C19 172.4(2) . . . . ?
C15 N5 C18 C17 0.1(2) . . . . ?
P2 N5 C18 C17 -160.97(15) . . . . ?
C15 N5 C18 C19 -173.4(2) . . . . ?
P2 N5 C18 C19 25.5(3) . . . . ?
C20 N6 C19 C18 178.31(19) . . . . ?
C17 C18 C19 N6 -157.8(2) . . . . ?
N5 C18 C19 N6 14.7(3) . . . . ?
C19 N6 C20 C21 51.7(3) . . . . ?
C19 N6 C20 C25 -128.9(2) . . . . ?
C25 C20 C21 C22 2.0(3) . . . . ?
N6 C20 C21 C22 -178.62(19) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C20 C21 C22 C41 -177.7(2) . . . . ?
C21 C22 C23 C24 -2.9(3) . . . . ?
C41 C22 C23 C24 176.9(2) . . . . ?
C21 C22 C23 C42 176.4(2) . . . . ?
C41 C22 C23 C42 -3.8(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C42 C23 C24 C25 -179.6(2) . . . . ?
C23 C24 C25 C20 4.3(3) . . . . ?
C23 C24 C25 N7 -179.59(19) . . . . ?
C21 C20 C25 C24 -5.0(3) . . . . ?
N6 C20 C25 C24 175.55(18) . . . . ?
C21 C20 C25 N7 179.39(19) . . . . ?
N6 C20 C25 N7 0.0(3) . . . . ?
C26 N7 C25 C24 146.7(2) . . . . ?
C26 N7 C25 C20 -37.6(3) . . . . ?
C25 N7 C26 C27 -179.15(17) . . . . ?
C30 N8 C27 C28 0.8(2) . . . . ?
P1 N8 C27 C28 161.36(14) . . . . ?
C30 N8 C27 C26 -176.74(18) . . . . ?
P1 N8 C27 C26 -16.2(3) . . . . ?
N7 C26 C27 C28 -18.7(3) . . . . ?
N7 C26 C27 N8 158.29(19) . . . . ?
N8 C27 C28 C29 -0.3(2) . . . . ?
C26 C27 C28 C29 177.1(2) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C29 C30 N8 0.9(2) . . . . ?
C28 C29 C30 C31 177.6(2) . . . . ?
C27 N8 C30 C29 -1.0(2) . . . . ?
P1 N8 C30 C29 -159.19(15) . . . . ?
C27 N8 C30 C31 -177.95(18) . . . . ?
P1 N8 C30 C31 23.9(3) . . . . ?
C1 N1 C32 C33 -1.3(2) . . . . ?
P1 N1 C32 C33 165.06(16) . . . . ?
C1 N1 C32 C31 173.75(18) . . . . ?
P1 N1 C32 C31 -19.9(3) . . . . ?
N1 C32 C33 C34 0.6(2) . . . . ?
C31 C32 C33 C34 -174.0(2) . . . . ?
N1 C1 C34 C33 -1.1(2) . . . . ?
C2 C1 C34 C33 173.9(2) . . . . ?
C32 C33 C34 C1 0.3(3) . . . . ?
C15 C14 C37 C38 -62.1(2) . . . . ?
C13 C14 C37 C38 60.4(2) . . . . ?
C39 C14 C37 C38 178.70(19) . . . . ?
C15 C14 C39 C40 62.0(3) . . . . ?
C13 C14 C39 C40 -60.6(3) . . . . ?
C37 C14 C39 C40 -179.2(2) . . . . ?
C29 C30 C31 C32 152.2(2) . . . . ?
N8 C30 C31 C32 -31.5(3) . . . . ?
C29 C30 C31 C45 29.7(3) . . . . ?
N8 C30 C31 C45 -154.05(19) . . . . ?
C29 C30 C31 C43A -84.5(3) . . . . ?
N8 C30 C31 C43A 91.7(3) . . . . ?
C29 C30 C31 C43B -100.1(5) . . . . ?
N8 C30 C31 C43B 76.2(5) . . . . ?
C33 C32 C31 C30 -156.6(2) . . . . ?
N1 C32 C31 C30 29.4(3) . . . . ?
C33 C32 C31 C45 -34.1(3) . . . . ?
N1 C32 C31 C45 151.96(19) . . . . ?
C33 C32 C31 C43A 78.9(3) . . . . ?
N1 C32 C31 C43A -95.1(3) . . . . ?
C33 C32 C31 C43B 98.9(5) . . . . ?
N1 C32 C31 C43B -75.1(4) . . . . ?
C30 C31 C43A C44A -60.3(3) . . . . ?
C32 C31 C43A C44A 63.9(3) . . . . ?
C45 C31 C43A C44A -178.7(3) . . . . ?
C30 C31 C43B C44B -172.4(8) . . . . ?
C32 C31 C43B C44B -58.0(9) . . . . ?
C45 C31 C43B C44B 67.0(10) . . . . ?
C30 C31 C45 C46 60.1(2) . . . . ?
C32 C31 C45 C46 -63.1(2) . . . . ?
C43A C31 C45 C46 179.8(2) . . . . ?
C43B C31 C45 C46 175.1(5) . . . . ?
C50 N9 C47A C48A 75.9(3) . . . . ?
P1 N9 C47A C48A -97.2(2) . . . . ?
C50 N9 C47A C49A -53.9(3) . . . . ?
P1 N9 C47A C49A 133.0(2) . . . . ?
C50 N9 C47B C48B 104(2) . . . . ?
P1 N9 C47B C48B -62(3) . . . . ?
C50 N9 C47B C49B -130(2) . . . . ?
P1 N9 C47B C49B 64(3) . . . . ?
C47A N9 C50 C51 -54.5(3) . . . . ?
C47B N9 C50 C51 -52.2(9) . . . . ?
P1 N9 C50 C51 118.59(18) . . . . ?
C47A N9 C50 C52 73.0(3) . . . . ?
C47B N9 C50 C52 75.4(9) . . . . ?
P1 N9 C50 C52 -113.91(18) . . . . ?
C56 N10 C53 C55 -87.6(2) . . . . ?
P2 N10 C53 C55 101.0(2) . . . . ?
C56 N10 C53 C54 41.8(3) . . . . ?
P2 N10 C53 C54 -129.58(18) . . . . ?
C53 N10 C56 C57 -174.03(18) . . . . ?
P2 N10 C56 C57 -2.7(3) . . . . ?
C53 N10 C56 C58 62.4(3) . . . . ?
P2 N10 C56 C58 -126.24(19) . . . . ?
O3 S1 C59 F1 -174.0(2) . . . . ?
O2 S1 C59 F1 -52.3(2) . . . . ?
O1 S1 C59 F1 66.7(2) . . . . ?
O3 S1 C59 F3 65.1(2) . . . . ?
O2 S1 C59 F3 -173.1(2) . . . . ?
O1 S1 C59 F3 -54.2(2) . . . . ?
O3 S1 C59 F2 -55.2(2) . . . . ?
O2 S1 C59 F2 66.6(2) . . . . ?
O1 S1 C59 F2 -174.46(18) . . . . ?
C63A O4A C60A C61A -7.9(10) . . . . ?
O4A C60A C61A C62A 28.5(9) . . . . ?
C60A C61A C62A C63A -36.6(6) . . . . ?
C60A O4A C63A C62A -16.3(8) . . . . ?
C61A C62A C63A O4A 34.2(6) . . . . ?
C63B O4B C60B C61B -23.7(13) . . . . ?
O4B C60B C61B C62B 37.6(12) . . . . ?
C60B C61B C62B C63B -37.6(10) . . . . ?
C60B O4B C63B C62B -0.5(11) . . . . ?
C61B C62B C63B O4B 24.0(8) . . . . ?
C67 O5 C64 C65 -28.8(3) . . . . ?
O5 C64 C65 C66 6.4(3) . . . . ?
C64 C65 C66 C67 16.6(3) . . . . ?
C64 O5 C67 C66 39.4(3) . . . . ?
C65 C66 C67 O5 -33.9(3) . . . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.076

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

data_is_lo017b
_database_code_depnum_ccdc_archive 'CCDC 2226463'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_vrf_PLAT910_is_lo017b           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Obscured by the beamstop, removed (OMIT).
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H76 Au2 N10 P2 +, Au Cl2 -, 2.39(C4 H8 O), 0.61(C H2 Cl2)'
_chemical_formula_sum            'C68.19 H96.37 Au2 Cl3.21 N10 O2.39 P2'
_chemical_formula_weight         1664.12

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.7640(8)
_cell_length_b                   14.1706(7)
_cell_length_c                   29.9119(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.9550(10)
_cell_angle_gamma                90
_cell_volume                     6976.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.84

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             3349
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.422
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            118200
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22231
_reflns_number_gt                17962
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+15.1332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22231
_refine_ls_number_parameters     893
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.24382(2) 0.81421(2) 0.33545(2) 0.01223(3) Uani 1 1 d . . . . .
P1 P 0.34212(5) 0.92867(6) 0.35155(3) 0.01245(15) Uani 1 1 d . . . . .
P2 P 0.16446(5) 0.68967(6) 0.30504(3) 0.01297(15) Uani 1 1 d . . . . .
N1 N 0.41052(16) 0.92435(19) 0.31568(10) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.52736(18) 0.7115(2) 0.35322(10) 0.0191(6) Uani 1 1 d . . . . .
N3 N 0.40933(17) 0.5817(2) 0.30665(10) 0.0209(6) Uani 1 1 d . . . . .
N4 N 0.19862(16) 0.6461(2) 0.25837(9) 0.0150(5) Uani 1 1 d . . . . .
N5 N 0.06849(16) 0.7217(2) 0.27725(10) 0.0150(5) Uani 1 1 d . . . . .
N6 N 0.08606(17) 0.8091(2) 0.36914(10) 0.0160(5) Uani 1 1 d . . . . .
N7 N 0.19251(16) 0.9554(2) 0.39472(9) 0.0147(5) Uani 1 1 d . . . . .
N8 N 0.30333(16) 1.03952(19) 0.33702(9) 0.0133(5) Uani 1 1 d . . . . .
N9 N 0.39506(17) 0.92662(19) 0.40337(9) 0.0150(5) Uani 1 1 d . . . . .
N10 N 0.16141(17) 0.6002(2) 0.33931(10) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.46890(19) 0.8522(2) 0.31780(11) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.4654(2) 0.7654(2) 0.34278(11) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.4159 0.7481 0.3517 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5143(2) 0.6226(2) 0.37261(12) 0.0172(6) Uani 1 1 d . . . . .
C4 C 0.5622(2) 0.5960(3) 0.41394(12) 0.0210(7) Uani 1 1 d . . . . .
H4 H 0.6035 0.6377 0.4285 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5515(2) 0.5100(3) 0.43457(13) 0.0242(8) Uani 1 1 d . . . . .
C6 C 0.4924(2) 0.4472(3) 0.41262(14) 0.0262(8) Uani 1 1 d . . . . .
C7 C 0.4464(2) 0.4724(3) 0.37071(13) 0.0228(7) Uani 1 1 d . . . . .
H7 H 0.4074 0.4289 0.3553 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4555(2) 0.5596(2) 0.35047(12) 0.0176(7) Uani 1 1 d . . . . .
C9 C 0.3345(2) 0.5970(2) 0.30413(11) 0.0171(6) Uani 1 1 d . . . . .
H9 H 0.3130 0.5961 0.3313 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2802(2) 0.6161(2) 0.26133(12) 0.0176(6) Uani 1 1 d . . . . .
C11 C 0.2931(2) 0.6039(3) 0.21799(13) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.3424 0.5836 0.2098 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2207(2) 0.6267(3) 0.18755(13) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.2128 0.6246 0.1553 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1636(2) 0.6525(3) 0.21266(12) 0.0186(7) Uani 1 1 d . . . . .
C14 C 0.0809(2) 0.6932(2) 0.19486(12) 0.0181(6) Uani 1 1 d . . . . .
C15 C 0.0325(2) 0.7043(2) 0.23190(12) 0.0167(6) Uani 1 1 d . . . . .
C16 C -0.0500(2) 0.7149(3) 0.22739(13) 0.0220(7) Uani 1 1 d . . . . .
H16 H -0.0890 0.7067 0.2001 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0668(2) 0.7401(3) 0.27002(13) 0.0227(7) Uani 1 1 d . . . . .
H17 H -0.1193 0.7510 0.2767 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0059(2) 0.7462(2) 0.30058(12) 0.0174(6) Uani 1 1 d . . . . .
C19 C 0.0169(2) 0.7856(2) 0.34557(12) 0.0181(7) Uani 1 1 d . . . . .
H19 H -0.0299 0.7949 0.3586 0.022 Uiso 1 1 calc R U . . .
C20 C 0.09013(19) 0.8488(2) 0.41251(11) 0.0155(6) Uani 1 1 d . . . . .
C21 C 0.0430(2) 0.8169(3) 0.44361(12) 0.0198(7) Uani 1 1 d . . . . .
H21 H 0.0058 0.7666 0.4348 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0487(2) 0.8557(3) 0.48650(12) 0.0227(7) Uani 1 1 d . . . . .
C23 C 0.1018(2) 0.9322(3) 0.49916(12) 0.0212(7) Uani 1 1 d . . . . .
C24 C 0.1479(2) 0.9654(2) 0.46831(11) 0.0181(6) Uani 1 1 d . . . . .
H24 H 0.1833 1.0175 0.4767 0.022 Uiso 1 1 calc R U . . .
C25 C 0.14352(19) 0.9245(2) 0.42559(11) 0.0152(6) Uani 1 1 d . . . . .
C26 C 0.20136(19) 1.0450(2) 0.39008(11) 0.0158(6) Uani 1 1 d . . . . .
H26 H 0.1731 1.0860 0.4068 0.019 Uiso 1 1 calc R U . . .
C27 C 0.25108(19) 1.0869(2) 0.36135(11) 0.0154(6) Uani 1 1 d . . . . .
C28 C 0.2484(2) 1.1802(2) 0.34848(12) 0.0190(7) Uani 1 1 d . . . . .
H28 H 0.2185 1.2285 0.3600 0.023 Uiso 1 1 calc R U . . .
C29 C 0.2971(2) 1.1923(2) 0.31556(13) 0.0202(7) Uani 1 1 d . . . . .
H29 H 0.3053 1.2497 0.3007 0.024 Uiso 1 1 calc R U . . .
C30 C 0.33072(19) 1.1061(2) 0.30873(11) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.3757(2) 1.0770(2) 0.27230(11) 0.0159(6) Uani 1 1 d . . . . .
C32 C 0.43112(19) 0.9956(2) 0.28751(11) 0.0150(6) Uani 1 1 d . . . . .
C33 C 0.5003(2) 0.9681(3) 0.27275(12) 0.0188(7) Uani 1 1 d . . . . .
H33 H 0.5277 1.0031 0.2531 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5237(2) 0.8790(2) 0.29179(12) 0.0183(7) Uani 1 1 d . . . . .
H34 H 0.5697 0.8436 0.2873 0.022 Uiso 1 1 calc R U . . .
C35 C 0.6041(3) 0.4857(3) 0.48013(15) 0.0371(10) Uani 1 1 d . . . . .
H35A H 0.6363 0.4293 0.4769 0.056 Uiso 1 1 calc R U . . .
H35B H 0.5693 0.4734 0.5024 0.056 Uiso 1 1 calc R U . . .
H35C H 0.6405 0.5386 0.4906 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4777(3) 0.3531(3) 0.43335(17) 0.0418(11) Uani 1 1 d . . . . .
H36A H 0.4343 0.3195 0.4130 0.063 Uiso 1 1 calc R U . . .
H36B H 0.4617 0.3633 0.4628 0.063 Uiso 1 1 calc R U . . .
H36C H 0.5276 0.3155 0.4377 0.063 Uiso 1 1 calc R U . . .
C37 C 0.0924(2) 0.7928(3) 0.17468(13) 0.0229(7) Uani 1 1 d . . . . .
H37A H 0.1186 0.7848 0.1479 0.028 Uiso 1 1 calc R U . . .
H37B H 0.0381 0.8208 0.1638 0.028 Uiso 1 1 calc R U . . .
C38 C 0.1428(2) 0.8622(3) 0.20731(15) 0.0303(9) Uani 1 1 d . . . . .
H38A H 0.1964 0.8348 0.2191 0.046 Uiso 1 1 calc R U . . .
H38B H 0.1152 0.8753 0.2327 0.046 Uiso 1 1 calc R U . . .
H38C H 0.1494 0.9210 0.1912 0.046 Uiso 1 1 calc R U . . .
C39 C 0.0348(2) 0.6320(3) 0.15552(12) 0.0234(7) Uani 1 1 d . . . . .
H39A H -0.0175 0.6632 0.1431 0.028 Uiso 1 1 calc R U . . .
H39B H 0.0669 0.6306 0.1310 0.028 Uiso 1 1 calc R U . . .
C40 C 0.0173(3) 0.5305(3) 0.16748(15) 0.0322(9) Uani 1 1 d . . . . .
H40A H -0.0072 0.4965 0.1397 0.048 Uiso 1 1 calc R U . . .
H40B H -0.0204 0.5303 0.1889 0.048 Uiso 1 1 calc R U . . .
H40C H 0.0681 0.4995 0.1816 0.048 Uiso 1 1 calc R U . . .
C41 C -0.0018(3) 0.8163(3) 0.51873(15) 0.0348(10) Uani 1 1 d . . . . .
H41A H -0.0375 0.8657 0.5267 0.052 Uiso 1 1 calc R U . . .
H41B H 0.0341 0.7936 0.5464 0.052 Uiso 1 1 calc R U . . .
H41C H -0.0348 0.7637 0.5041 0.052 Uiso 1 1 calc R U . . .
C42 C 0.1120(3) 0.9759(3) 0.54580(13) 0.0329(9) Uani 1 1 d . . . . .
H42A H 0.1461 1.0324 0.5470 0.049 Uiso 1 1 calc R U . . .
H42B H 0.1379 0.9304 0.5687 0.049 Uiso 1 1 calc R U . . .
H42C H 0.0586 0.9934 0.5520 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4237(2) 1.1614(3) 0.25828(13) 0.0215(7) Uani 1 1 d . . . . .
H43A H 0.4510 1.1410 0.2334 0.026 Uiso 1 1 calc R U . . .
H43B H 0.3846 1.2118 0.2461 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4874(2) 1.2030(3) 0.29642(14) 0.0264(8) Uani 1 1 d . . . . .
H44A H 0.5185 1.2516 0.2839 0.040 Uiso 1 1 calc R U . . .
H44B H 0.5242 1.1529 0.3103 0.040 Uiso 1 1 calc R U . . .
H44C H 0.4604 1.2312 0.3195 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3090(2) 1.0446(3) 0.23141(12) 0.0231(7) Uani 1 1 d . . . . .
H45A H 0.2760 0.9949 0.2424 0.028 Uiso 1 1 calc R U . . .
H45B H 0.2726 1.0989 0.2217 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3388(3) 1.0071(4) 0.19004(15) 0.0404(11) Uani 1 1 d . . . . .
H46A H 0.2922 0.9897 0.1664 0.061 Uiso 1 1 calc R U . . .
H46B H 0.3729 0.9514 0.1987 0.061 Uiso 1 1 calc R U . . .
H46C H 0.3707 1.0559 0.1782 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4672(2) 0.9890(3) 0.42121(16) 0.0289(9) Uani 1 1 d . . . . .
H47 H 0.4811 0.9712 0.4541 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4470(2) 1.0918(3) 0.42297(14) 0.0254(8) Uani 1 1 d . . . . .
H48A H 0.4307 1.1161 0.3919 0.038 Uiso 1 1 calc R U . . .
H48B H 0.4949 1.1263 0.4386 0.038 Uiso 1 1 calc R U . . .
H48C H 0.4023 1.1001 0.4395 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5432(3) 0.9685(4) 0.40476(19) 0.0453(13) Uani 1 1 d . . . . .
H49A H 0.5541 0.9005 0.4068 0.068 Uiso 1 1 calc R U . . .
H49B H 0.5884 1.0025 0.4235 0.068 Uiso 1 1 calc R U . . .
H49C H 0.5375 0.9889 0.3730 0.068 Uiso 1 1 calc R U . . .
C50 C 0.3669(2) 0.8663(2) 0.43813(11) 0.0183(7) Uani 1 1 d . . . . .
H50 H 0.3135 0.8387 0.4234 0.022 Uiso 1 1 calc R U . . .
C51 C 0.4244(3) 0.7836(3) 0.45360(15) 0.0313(9) Uani 1 1 d . . . . .
H51A H 0.4260 0.7418 0.4277 0.047 Uiso 1 1 calc R U . . .
H51B H 0.4050 0.7483 0.4776 0.047 Uiso 1 1 calc R U . . .
H51C H 0.4791 0.8078 0.4654 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3521(2) 0.9234(3) 0.47886(12) 0.0273(8) Uani 1 1 d . . . . .
H52A H 0.4044 0.9412 0.4977 0.041 Uiso 1 1 calc R U . . .
H52B H 0.3212 0.8854 0.4969 0.041 Uiso 1 1 calc R U . . .
H52C H 0.3214 0.9805 0.4682 0.041 Uiso 1 1 calc R U . . .
C53 C 0.1840(2) 0.6173(3) 0.38967(12) 0.0206(7) Uani 1 1 d . . . . .
H53 H 0.1982 0.6856 0.3942 0.025 Uiso 1 1 calc R U . . .
C54 C 0.2579(2) 0.5605(3) 0.41235(13) 0.0291(9) Uani 1 1 d . . . . .
H54A H 0.2469 0.4930 0.4072 0.044 Uiso 1 1 calc R U . . .
H54B H 0.2691 0.5733 0.4451 0.044 Uiso 1 1 calc R U . . .
H54C H 0.3050 0.5786 0.3993 0.044 Uiso 1 1 calc R U . . .
C55 C 0.1129(2) 0.5977(3) 0.41356(14) 0.0270(8) Uani 1 1 d . . . . .
H55A H 0.0630 0.6244 0.3956 0.040 Uiso 1 1 calc R U . . .
H55B H 0.1237 0.6268 0.4438 0.040 Uiso 1 1 calc R U . . .
H55C H 0.1064 0.5295 0.4166 0.040 Uiso 1 1 calc R U . . .
C56 C 0.1284(2) 0.5034(2) 0.32611(14) 0.0231(7) Uani 1 1 d . . . . .
H56 H 0.1237 0.4721 0.3554 0.028 Uiso 1 1 calc R U . . .
C57 C 0.1846(3) 0.4415(3) 0.30550(19) 0.0417(12) Uani 1 1 d . . . . .
H57A H 0.1641 0.3766 0.3035 0.063 Uiso 1 1 calc R U . . .
H57B H 0.2390 0.4431 0.3246 0.063 Uiso 1 1 calc R U . . .
H57C H 0.1874 0.4645 0.2749 0.063 Uiso 1 1 calc R U . . .
C58 C 0.0437(3) 0.5044(3) 0.29854(19) 0.0421(12) Uani 1 1 d . . . . .
H58A H 0.0450 0.5264 0.2676 0.063 Uiso 1 1 calc R U . . .
H58B H 0.0097 0.5468 0.3128 0.063 Uiso 1 1 calc R U . . .
H58C H 0.0211 0.4404 0.2972 0.063 Uiso 1 1 calc R U . . .
Au2 Au 0.22041(2) 0.26133(2) 0.46196(2) 0.02933(4) Uani 1 1 d . . . . .
Cl1 Cl 0.32500(9) 0.19805(12) 0.51157(5) 0.0594(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11469(7) 0.32015(7) 0.41078(4) 0.0351(2) Uani 1 1 d . . . . .
O1A O 0.2472(3) 0.2169(4) 0.69400(18) 0.0522(10) Uani 0.752(3) 1 d D U P A 1
C59A C 0.2314(6) 0.2604(6) 0.6537(3) 0.0563(14) Uani 0.752(3) 1 d D U P A 1
H59A H 0.2741 0.3075 0.6516 0.068 Uiso 0.752(3) 1 calc R U P A 1
H59B H 0.1784 0.2933 0.6496 0.068 Uiso 0.752(3) 1 calc R U P A 1
C60A C 0.2294(5) 0.1835(5) 0.6164(2) 0.0562(13) Uani 0.752(3) 1 d D U P A 1
H60A H 0.2613 0.2039 0.5934 0.067 Uiso 0.752(3) 1 calc R U P A 1
H60B H 0.1728 0.1709 0.6008 0.067 Uiso 0.752(3) 1 calc R U P A 1
C61A C 0.2677(5) 0.0937(5) 0.6420(3) 0.0473(13) Uani 0.752(3) 1 d D U P A 1
H61A H 0.3266 0.0884 0.6421 0.057 Uiso 0.752(3) 1 calc R U P A 1
H61B H 0.2396 0.0351 0.6297 0.057 Uiso 0.752(3) 1 calc R U P A 1
C62A C 0.2495(4) 0.1205(5) 0.6896(3) 0.0477(12) Uani 0.752(3) 1 d D U P A 1
H62A H 0.1967 0.0932 0.6931 0.057 Uiso 0.752(3) 1 calc R U P A 1
H62B H 0.2922 0.0941 0.7138 0.057 Uiso 0.752(3) 1 calc R U P A 1
Cl5B Cl 0.1961(9) 0.2973(9) 0.6239(5) 0.083(3) Uiso 0.142(2) 1 d D U P B 2
Cl6B Cl 0.2504(9) 0.1086(9) 0.6554(5) 0.063(2) Uiso 0.142(2) 1 d D U P B 2
C64B C 0.2792(19) 0.2040(19) 0.6242(14) 0.0508(18) Uiso 0.142(2) 1 d D U P B 2
H64C H 0.2820 0.1844 0.5927 0.061 Uiso 0.142(2) 1 calc R U P B 2
H64D H 0.3329 0.2289 0.6390 0.061 Uiso 0.142(2) 1 calc R U P B 2
Cl5C Cl 0.2857(8) 0.0631(9) 0.6229(5) 0.055(3) Uiso 0.106(2) 1 d D U P C 3
Cl6C Cl 0.2615(10) 0.2556(10) 0.6495(6) 0.058(3) Uiso 0.106(2) 1 d D U P C 3
C64C C 0.241(4) 0.1392(18) 0.6652(16) 0.0516(19) Uiso 0.106(2) 1 d D U P C 3
H64E H 0.1820 0.1285 0.6621 0.062 Uiso 0.106(2) 1 calc R U P C 3
H64F H 0.2681 0.1257 0.6969 0.062 Uiso 0.106(2) 1 calc R U P C 3
O3A O 0.0784(7) 0.5360(8) 0.5721(5) 0.109(2) Uani 0.593(6) 1 d D U P D 1
C67A C 0.1126(10) 0.5557(11) 0.5284(5) 0.105(2) Uani 0.593(6) 1 d D U P D 1
H67A H 0.0680 0.5659 0.5020 0.126 Uiso 0.593(6) 1 calc R U P D 1
H67B H 0.1481 0.6121 0.5324 0.126 Uiso 0.593(6) 1 calc R U P D 1
C68A C 0.1571(10) 0.4744(11) 0.5223(5) 0.106(2) Uani 0.593(6) 1 d D U P D 1
H68A H 0.2137 0.4932 0.5214 0.127 Uiso 0.593(6) 1 calc R U P D 1
H68B H 0.1337 0.4464 0.4923 0.127 Uiso 0.593(6) 1 calc R U P D 1
C69A C 0.1589(10) 0.3986(11) 0.5591(6) 0.105(2) Uani 0.593(6) 1 d D U P D 1
H69A H 0.1448 0.3358 0.5454 0.126 Uiso 0.593(6) 1 calc R U P D 1
H69B H 0.2130 0.3952 0.5792 0.126 Uiso 0.593(6) 1 calc R U P D 1
C70A C 0.1018(11) 0.4286(11) 0.5823(6) 0.110(2) Uani 0.593(6) 1 d D U P D 1
H70A H 0.1224 0.4206 0.6153 0.132 Uiso 0.593(6) 1 calc R U P D 1
H70B H 0.0525 0.3892 0.5738 0.132 Uiso 0.593(6) 1 calc R U P D 1
O3B O 0.0918(9) 0.4872(13) 0.6005(5) 0.112(2) Uiso 0.407(6) 1 d D U P D 2
C67B C 0.1771(10) 0.5295(15) 0.5963(7) 0.105(2) Uiso 0.407(6) 1 d D U P D 2
H67C H 0.1724 0.5957 0.5854 0.126 Uiso 0.407(6) 1 calc R U P D 2
H67D H 0.2161 0.5263 0.6256 0.126 Uiso 0.407(6) 1 calc R U P D 2
C68B C 0.1996(11) 0.4676(17) 0.5632(7) 0.108(2) Uiso 0.407(6) 1 d D U P D 2
H68C H 0.2291 0.4125 0.5785 0.130 Uiso 0.407(6) 1 calc R U P D 2
H68D H 0.2362 0.5009 0.5461 0.130 Uiso 0.407(6) 1 calc R U P D 2
C69B C 0.1225(12) 0.4340(19) 0.5299(7) 0.108(2) Uiso 0.407(6) 1 d D U P D 2
H69C H 0.1225 0.4565 0.4986 0.130 Uiso 0.407(6) 1 calc R U P D 2
H69D H 0.1186 0.3643 0.5296 0.130 Uiso 0.407(6) 1 calc R U P D 2
C70B C 0.0605(11) 0.4733(19) 0.5468(6) 0.109(2) Uiso 0.407(6) 1 d D U P D 2
H70C H 0.0124 0.4314 0.5411 0.131 Uiso 0.407(6) 1 calc R U P D 2
H70D H 0.0452 0.5349 0.5320 0.131 Uiso 0.407(6) 1 calc R U P D 2
O2A O 0.2613(4) 0.8215(5) 0.5765(2) 0.0665(14) Uani 0.643(3) 1 d D U P E 1
C63A C 0.3375(6) 0.8152(8) 0.6000(4) 0.0502(16) Uani 0.643(3) 1 d D U P E 1
H63A H 0.3495 0.8668 0.6226 0.060 Uiso 0.643(3) 1 calc R U P E 1
H63B H 0.3773 0.8174 0.5795 0.060 Uiso 0.643(3) 1 calc R U P E 1
C64A C 0.3391(5) 0.7165(6) 0.6242(3) 0.0572(15) Uani 0.643(3) 1 d D U P E 1
H64A H 0.3911 0.6836 0.6240 0.069 Uiso 0.643(3) 1 calc R U P E 1
H64B H 0.3320 0.7240 0.6561 0.069 Uiso 0.643(3) 1 calc R U P E 1
C65A C 0.2676(6) 0.6612(7) 0.5963(3) 0.0596(16) Uani 0.643(3) 1 d D U P E 1
H65A H 0.2267 0.6449 0.6149 0.072 Uiso 0.643(3) 1 calc R U P E 1
H65B H 0.2863 0.6029 0.5833 0.072 Uiso 0.643(3) 1 calc R U P E 1
C66A C 0.2335(6) 0.7343(6) 0.5583(3) 0.0615(16) Uani 0.643(3) 1 d D U P E 1
H66A H 0.2542 0.7210 0.5301 0.074 Uiso 0.643(3) 1 calc R U P E 1
H66B H 0.1734 0.7326 0.5513 0.074 Uiso 0.643(3) 1 calc R U P E 1
Cl3B Cl 0.3480(5) 0.7983(5) 0.6061(3) 0.0632(17) Uiso 0.283(3) 1 d D U P F 2
Cl4B Cl 0.2284(4) 0.7217(5) 0.5340(2) 0.0710(17) Uiso 0.283(3) 1 d D U P F 2
C63B C 0.2837(14) 0.6891(15) 0.5883(8) 0.060(2) Uiso 0.283(3) 1 d D U P F 2
H63C H 0.3181 0.6331 0.5863 0.072 Uiso 0.283(3) 1 calc R U P F 2
H63D H 0.2469 0.6758 0.6098 0.072 Uiso 0.283(3) 1 calc R U P F 2
Cl7B Cl 0.0630(17) 0.5482(18) 0.5427(11) 0.082(7) Uiso 0.074(2) 1 d D U P G 3
Cl8B Cl 0.1054(19) 0.3733(19) 0.5922(11) 0.093(8) Uiso 0.074(2) 1 d D U P G 3
C67C C 0.142(4) 0.490(4) 0.589(3) 0.088(11) Uiso 0.074(2) 1 d D U P G 3
H67E H 0.1964 0.4901 0.5810 0.105 Uiso 0.074(2) 1 calc R U P G 3
H67F H 0.1452 0.5230 0.6188 0.105 Uiso 0.074(2) 1 calc R U P G 3


#==============================================================================

# MOLECULAR GEOMETRY

_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 P2 2.2918(8) . ?
Au1 P1 2.2969(8) . ?
P1 N9 1.634(3) . ?
P1 N1 1.714(3) . ?
P1 N8 1.724(3) . ?
P2 N10 1.637(3) . ?
P2 N4 1.721(3) . ?
P2 N5 1.726(3) . ?
N1 C32 1.400(4) . ?
N1 C1 1.408(4) . ?
N2 C2 1.280(4) . ?
N2 C3 1.421(4) . ?
N3 C9 1.261(4) . ?
N3 C8 1.424(4) . ?
N4 C13 1.385(4) . ?
N4 C10 1.418(4) . ?
N5 C15 1.398(4) . ?
N5 C18 1.409(4) . ?
N6 C19 1.281(4) . ?
N6 C20 1.404(4) . ?
N7 C26 1.288(4) . ?
N7 C25 1.417(4) . ?
N8 C30 1.402(4) . ?
N8 C27 1.411(4) . ?
N9 C50 1.490(4) . ?
N9 C47 1.510(4) . ?
N10 C53 1.501(4) . ?
N10 C56 1.503(4) . ?
C1 C34 1.365(5) . ?
C1 C2 1.446(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 C8 1.400(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(6) . ?
C5 C35 1.515(5) . ?
C6 C7 1.388(5) . ?
C6 C36 1.510(6) . ?
C7 C8 1.397(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.449(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(5) . ?
C11 C12 1.409(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.503(5) . ?
C14 C15 1.500(5) . ?
C14 C39 1.545(5) . ?
C14 C37 1.562(5) . ?
C15 C16 1.373(5) . ?
C16 C17 1.404(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.404(5) . ?
C20 C21 1.405(5) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(5) . ?
C22 C41 1.506(5) . ?
C23 C24 1.393(5) . ?
C23 C42 1.506(5) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.435(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C28 C29 1.404(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.496(5) . ?
C31 C32 1.497(5) . ?
C31 C43 1.543(5) . ?
C31 C45 1.562(5) . ?
C32 C33 1.374(5) . ?
C33 C34 1.410(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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 1.523(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.524(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.525(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.517(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.480(6) . ?
C47 C48 1.499(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.521(5) . ?
C50 C51 1.533(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.524(5) . ?
C53 C55 1.527(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.501(5) . ?
C56 C57 1.503(6) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Au2 Cl1 2.2564(14) . ?
Au2 Cl2 2.2689(11) . ?
O1A C59A 1.335(9) . ?
O1A C62A 1.374(8) . ?
C59A C60A 1.555(9) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.559(9) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.560(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
Cl5B C64B 1.92(2) . ?
Cl6B C64B 1.76(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
Cl5C C64C 1.92(2) . ?
Cl6C C64C 1.77(2) . ?
C64C H64E 0.9900 . ?
C64C H64F 0.9900 . ?
O3A C67A 1.548(11) . ?
O3A C70A 1.587(11) . ?
C67A C68A 1.403(17) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A C69A 1.536(15) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C69A C70A 1.353(17) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
O3B C67B 1.578(12) . ?
O3B C70B 1.603(12) . ?
C67B C68B 1.427(18) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B C69B 1.549(16) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B C70B 1.359(18) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
O2A C63A 1.339(10) . ?
O2A C66A 1.394(9) . ?
C63A C64A 1.572(11) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.537(10) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A C66A 1.563(10) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
Cl3B C63B 1.90(2) . ?
Cl4B C63B 1.77(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
Cl7B C67C 1.92(2) . ?
Cl8B C67C 1.77(2) . ?
C67C H67E 0.9900 . ?
C67C H67F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au1 P1 165.06(3) . . ?
N9 P1 N1 106.61(14) . . ?
N9 P1 N8 111.48(14) . . ?
N1 P1 N8 98.04(13) . . ?
N9 P1 Au1 115.16(11) . . ?
N1 P1 Au1 112.47(10) . . ?
N8 P1 Au1 111.68(9) . . ?
N10 P2 N4 106.54(15) . . ?
N10 P2 N5 111.60(14) . . ?
N4 P2 N5 97.31(13) . . ?
N10 P2 Au1 115.65(10) . . ?
N4 P2 Au1 109.92(10) . . ?
N5 P2 Au1 113.97(10) . . ?
C32 N1 C1 107.6(3) . . ?
C32 N1 P1 128.5(2) . . ?
C1 N1 P1 122.7(2) . . ?
C2 N2 C3 116.6(3) . . ?
C9 N3 C8 117.0(3) . . ?
C13 N4 C10 107.7(3) . . ?
C13 N4 P2 129.3(2) . . ?
C10 N4 P2 121.5(2) . . ?
C15 N5 C18 107.4(3) . . ?
C15 N5 P2 127.7(2) . . ?
C18 N5 P2 122.7(2) . . ?
C19 N6 C20 119.5(3) . . ?
C26 N7 C25 117.9(3) . . ?
C30 N8 C27 107.3(3) . . ?
C30 N8 P1 127.9(2) . . ?
C27 N8 P1 123.0(2) . . ?
C50 N9 C47 115.3(3) . . ?
C50 N9 P1 119.0(2) . . ?
C47 N9 P1 125.4(3) . . ?
C53 N10 C56 114.9(3) . . ?
C53 N10 P2 118.1(2) . . ?
C56 N10 P2 126.6(2) . . ?
C34 C1 N1 108.1(3) . . ?
C34 C1 C2 128.9(3) . . ?
N1 C1 C2 123.0(3) . . ?
N2 C2 C1 121.6(3) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 N2 119.7(3) . . ?
C8 C3 N2 121.4(3) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C35 119.7(4) . . ?
C6 C5 C35 121.1(4) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C36 119.5(4) . . ?
C5 C6 C36 121.7(4) . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 119.0(3) . . ?
C7 C8 N3 120.5(3) . . ?
C3 C8 N3 120.4(3) . . ?
N3 C9 C10 122.5(3) . . ?
N3 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 N4 107.7(3) . . ?
C11 C10 C9 129.0(3) . . ?
N4 C10 C9 123.2(3) . . ?
C10 C11 C12 108.2(3) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 N4 108.2(3) . . ?
C12 C13 C14 126.9(3) . . ?
N4 C13 C14 124.4(3) . . ?
C15 C14 C13 111.7(3) . . ?
C15 C14 C39 111.1(3) . . ?
C13 C14 C39 110.3(3) . . ?
C15 C14 C37 108.4(3) . . ?
C13 C14 C37 108.0(3) . . ?
C39 C14 C37 107.1(3) . . ?
C16 C15 N5 108.5(3) . . ?
C16 C15 C14 127.9(3) . . ?
N5 C15 C14 122.8(3) . . ?
C15 C16 C17 108.1(3) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
C18 C17 C16 108.2(3) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 N5 107.7(3) . . ?
C17 C18 C19 125.8(3) . . ?
N5 C18 C19 125.8(3) . . ?
N6 C19 C18 123.9(3) . . ?
N6 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C25 C20 N6 118.7(3) . . ?
C25 C20 C21 118.1(3) . . ?
N6 C20 C21 123.2(3) . . ?
C22 C21 C20 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 C41 119.9(4) . . ?
C23 C22 C41 121.1(3) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C42 119.7(3) . . ?
C22 C23 C42 121.3(3) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 N7 122.3(3) . . ?
C20 C25 N7 118.2(3) . . ?
N7 C26 C27 124.4(3) . . ?
N7 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C28 C27 N8 107.7(3) . . ?
C28 C27 C26 125.0(3) . . ?
N8 C27 C26 126.9(3) . . ?
C27 C28 C29 108.7(3) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 H28 125.7 . . ?
C30 C29 C28 107.8(3) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
C29 C30 N8 108.5(3) . . ?
C29 C30 C31 129.1(3) . . ?
N8 C30 C31 121.5(3) . . ?
C30 C31 C32 111.1(3) . . ?
C30 C31 C43 110.2(3) . . ?
C32 C31 C43 110.8(3) . . ?
C30 C31 C45 105.4(3) . . ?
C32 C31 C45 108.8(3) . . ?
C43 C31 C45 110.3(3) . . ?
C33 C32 N1 108.0(3) . . ?
C33 C32 C31 129.4(3) . . ?
N1 C32 C31 122.0(3) . . ?
C32 C33 C34 108.1(3) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
C1 C34 C33 108.2(3) . . ?
C1 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 115.5(3) . . ?
C38 C37 H37A 108.4 . . ?
C14 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C14 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C14 116.2(3) . . ?
C40 C39 H39A 108.2 . . ?
C14 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C14 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 115.0(3) . . ?
C44 C43 H43A 108.5 . . ?
C31 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C31 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C31 116.3(3) . . ?
C46 C45 H45A 108.2 . . ?
C31 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C31 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 114.6(4) . . ?
C49 C47 N9 116.8(3) . . ?
C48 C47 N9 114.2(3) . . ?
C49 C47 H47 102.9 . . ?
C48 C47 H47 102.9 . . ?
N9 C47 H47 102.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N9 C50 C52 112.0(3) . . ?
N9 C50 C51 112.6(3) . . ?
C52 C50 C51 110.7(3) . . ?
N9 C50 H50 107.0 . . ?
C52 C50 H50 107.0 . . ?
C51 C50 H50 107.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 C54 113.0(3) . . ?
N10 C53 C55 111.7(3) . . ?
C54 C53 C55 109.7(3) . . ?
N10 C53 H53 107.4 . . ?
C54 C53 H53 107.4 . . ?
C55 C53 H53 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 112.4(4) . . ?
C58 C56 N10 113.5(3) . . ?
C57 C56 N10 114.3(3) . . ?
C58 C56 H56 105.1 . . ?
C57 C56 H56 105.1 . . ?
N10 C56 H56 105.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 Au2 Cl2 178.03(5) . . ?
C59A O1A C62A 112.1(6) . . ?
O1A C59A C60A 107.4(6) . . ?
O1A C59A H59A 110.2 . . ?
C60A C59A H59A 110.2 . . ?
O1A C59A H59B 110.2 . . ?
C60A C59A H59B 110.2 . . ?
H59A C59A H59B 108.5 . . ?
C59A C60A C61A 105.6(6) . . ?
C59A C60A H60A 110.6 . . ?
C61A C60A H60A 110.6 . . ?
C59A C60A H60B 110.6 . . ?
C61A C60A H60B 110.6 . . ?
H60A C60A H60B 108.7 . . ?
C60A C61A C62A 96.7(6) . . ?
C60A C61A H61A 112.4 . . ?
C62A C61A H61A 112.4 . . ?
C60A C61A H61B 112.4 . . ?
C62A C61A H61B 112.4 . . ?
H61A C61A H61B 110.0 . . ?
O1A C62A C61A 110.1(6) . . ?
O1A C62A H62A 109.6 . . ?
C61A C62A H62A 109.6 . . ?
O1A C62A H62B 109.6 . . ?
C61A C62A H62B 109.6 . . ?
H62A C62A H62B 108.2 . . ?
Cl6B C64B Cl5B 105.0(13) . . ?
Cl6B C64B H64C 110.7 . . ?
Cl5B C64B H64C 110.7 . . ?
Cl6B C64B H64D 110.7 . . ?
Cl5B C64B H64D 110.7 . . ?
H64C C64B H64D 108.8 . . ?
Cl6C C64C Cl5C 103.4(13) . . ?
Cl6C C64C H64E 111.1 . . ?
Cl5C C64C H64E 111.1 . . ?
Cl6C C64C H64F 111.1 . . ?
Cl5C C64C H64F 111.1 . . ?
H64E C64C H64F 109.0 . . ?
C67A O3A C70A 102.6(10) . . ?
C68A C67A O3A 104.7(11) . . ?
C68A C67A H67A 110.8 . . ?
O3A C67A H67A 110.8 . . ?
C68A C67A H67B 110.8 . . ?
O3A C67A H67B 110.8 . . ?
H67A C67A H67B 108.9 . . ?
C67A C68A C69A 114.7(12) . . ?
C67A C68A H68A 108.6 . . ?
C69A C68A H68A 108.6 . . ?
C67A C68A H68B 108.6 . . ?
C69A C68A H68B 108.6 . . ?
H68A C68A H68B 107.6 . . ?
C70A C69A C68A 103.2(12) . . ?
C70A C69A H69A 111.1 . . ?
C68A C69A H69A 111.1 . . ?
C70A C69A H69B 111.1 . . ?
C68A C69A H69B 111.1 . . ?
H69A C69A H69B 109.1 . . ?
C69A C70A O3A 112.1(12) . . ?
C69A C70A H70A 109.2 . . ?
O3A C70A H70A 109.2 . . ?
C69A C70A H70B 109.2 . . ?
O3A C70A H70B 109.2 . . ?
H70A C70A H70B 107.9 . . ?
C67B O3B C70B 95.5(12) . . ?
C68B C67B O3B 100.6(12) . . ?
C68B C67B H67C 111.6 . . ?
O3B C67B H67C 111.6 . . ?
C68B C67B H67D 111.7 . . ?
O3B C67B H67D 111.7 . . ?
H67C C67B H67D 109.4 . . ?
C67B C68B C69B 109.7(13) . . ?
C67B C68B H68C 109.7 . . ?
C69B C68B H68C 109.7 . . ?
C67B C68B H68D 109.7 . . ?
C69B C68B H68D 109.7 . . ?
H68C C68B H68D 108.2 . . ?
C70B C69B C68B 103.8(14) . . ?
C70B C69B H69C 111.0 . . ?
C68B C69B H69C 111.0 . . ?
C70B C69B H69D 111.0 . . ?
C68B C69B H69D 111.0 . . ?
H69C C69B H69D 109.0 . . ?
C69B C70B O3B 107.2(13) . . ?
C69B C70B H70C 110.3 . . ?
O3B C70B H70C 110.3 . . ?
C69B C70B H70D 110.3 . . ?
O3B C70B H70D 110.3 . . ?
H70C C70B H70D 108.5 . . ?
C63A O2A C66A 111.1(7) . . ?
O2A C63A C64A 103.4(7) . . ?
O2A C63A H63A 111.1 . . ?
C64A C63A H63A 111.1 . . ?
O2A C63A H63B 111.1 . . ?
C64A C63A H63B 111.1 . . ?
H63A C63A H63B 109.0 . . ?
C65A C64A C63A 105.1(7) . . ?
C65A C64A H64A 110.7 . . ?
C63A C64A H64A 110.7 . . ?
C65A C64A H64B 110.7 . . ?
C63A C64A H64B 110.7 . . ?
H64A C64A H64B 108.8 . . ?
C64A C65A C66A 101.4(6) . . ?
C64A C65A H65A 111.5 . . ?
C66A C65A H65A 111.5 . . ?
C64A C65A H65B 111.5 . . ?
C66A C65A H65B 111.5 . . ?
H65A C65A H65B 109.3 . . ?
O2A C66A C65A 104.7(7) . . ?
O2A C66A H66A 110.8 . . ?
C65A C66A H66A 110.8 . . ?
O2A C66A H66B 110.8 . . ?
C65A C66A H66B 110.8 . . ?
H66A C66A H66B 108.9 . . ?
Cl4B C63B Cl3B 102.4(11) . . ?
Cl4B C63B H63C 111.3 . . ?
Cl3B C63B H63C 111.3 . . ?
Cl4B C63B H63D 111.3 . . ?
Cl3B C63B H63D 111.3 . . ?
H63C C63B H63D 109.2 . . ?
Cl8B C67C Cl7B 103.8(14) . . ?
Cl8B C67C H67E 111.0 . . ?
Cl7B C67C H67E 111.0 . . ?
Cl8B C67C H67F 111.0 . . ?
Cl7B C67C H67F 111.0 . . ?
H67E C67C H67F 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 P1 N1 C32 -109.8(3) . . . . ?
N8 P1 N1 C32 5.5(3) . . . . ?
Au1 P1 N1 C32 123.1(3) . . . . ?
N9 P1 N1 C1 55.4(3) . . . . ?
N8 P1 N1 C1 170.8(3) . . . . ?
Au1 P1 N1 C1 -71.7(3) . . . . ?
N10 P2 N4 C13 125.5(3) . . . . ?
N5 P2 N4 C13 10.3(3) . . . . ?
Au1 P2 N4 C13 -108.5(3) . . . . ?
N10 P2 N4 C10 -70.3(3) . . . . ?
N5 P2 N4 C10 174.5(3) . . . . ?
Au1 P2 N4 C10 55.7(3) . . . . ?
N10 P2 N5 C15 -104.7(3) . . . . ?
N4 P2 N5 C15 6.4(3) . . . . ?
Au1 P2 N5 C15 122.0(3) . . . . ?
N10 P2 N5 C18 56.4(3) . . . . ?
N4 P2 N5 C18 167.5(3) . . . . ?
Au1 P2 N5 C18 -76.9(3) . . . . ?
N9 P1 N8 C30 104.1(3) . . . . ?
N1 P1 N8 C30 -7.4(3) . . . . ?
Au1 P1 N8 C30 -125.5(3) . . . . ?
N9 P1 N8 C27 -59.0(3) . . . . ?
N1 P1 N8 C27 -170.4(3) . . . . ?
Au1 P1 N8 C27 71.4(3) . . . . ?
N1 P1 N9 C50 -137.3(2) . . . . ?
N8 P1 N9 C50 116.8(2) . . . . ?
Au1 P1 N9 C50 -11.8(3) . . . . ?
N1 P1 N9 C47 49.3(3) . . . . ?
N8 P1 N9 C47 -56.6(3) . . . . ?
Au1 P1 N9 C47 174.8(2) . . . . ?
N4 P2 N10 C53 143.3(2) . . . . ?
N5 P2 N10 C53 -111.6(2) . . . . ?
Au1 P2 N10 C53 20.9(3) . . . . ?
N4 P2 N10 C56 -44.7(3) . . . . ?
N5 P2 N10 C56 60.4(3) . . . . ?
Au1 P2 N10 C56 -167.2(2) . . . . ?
C32 N1 C1 C34 0.2(4) . . . . ?
P1 N1 C1 C34 -167.7(2) . . . . ?
C32 N1 C1 C2 -177.9(3) . . . . ?
P1 N1 C1 C2 14.2(4) . . . . ?
C3 N2 C2 C1 -172.3(3) . . . . ?
C34 C1 C2 N2 19.0(5) . . . . ?
N1 C1 C2 N2 -163.3(3) . . . . ?
C2 N2 C3 C4 -126.4(4) . . . . ?
C2 N2 C3 C8 55.3(5) . . . . ?
C8 C3 C4 C5 -2.2(5) . . . . ?
N2 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C3 C4 C5 C35 -178.5(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C35 C5 C6 C7 -179.4(4) . . . . ?
C4 C5 C6 C36 -179.8(4) . . . . ?
C35 C5 C6 C36 0.5(6) . . . . ?
C5 C6 C7 C8 -2.0(6) . . . . ?
C36 C6 C7 C8 178.1(4) . . . . ?
C6 C7 C8 C3 1.6(5) . . . . ?
C6 C7 C8 N3 177.7(3) . . . . ?
C4 C3 C8 C7 0.5(5) . . . . ?
N2 C3 C8 C7 178.8(3) . . . . ?
C4 C3 C8 N3 -175.6(3) . . . . ?
N2 C3 C8 N3 2.7(5) . . . . ?
C9 N3 C8 C7 71.7(4) . . . . ?
C9 N3 C8 C3 -112.3(4) . . . . ?
C8 N3 C9 C10 -177.2(3) . . . . ?
C13 N4 C10 C11 -0.6(4) . . . . ?
P2 N4 C10 C11 -167.8(3) . . . . ?
C13 N4 C10 C9 -176.8(3) . . . . ?
P2 N4 C10 C9 15.9(5) . . . . ?
N3 C9 C10 C11 13.5(6) . . . . ?
N3 C9 C10 N4 -171.1(3) . . . . ?
N4 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C11 C12 176.4(4) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 N4 -0.1(5) . . . . ?
C11 C12 C13 C14 172.3(4) . . . . ?
C10 N4 C13 C12 0.4(4) . . . . ?
P2 N4 C13 C12 166.4(3) . . . . ?
C10 N4 C13 C14 -172.2(3) . . . . ?
P2 N4 C13 C14 -6.3(5) . . . . ?
C12 C13 C14 C15 174.8(4) . . . . ?
N4 C13 C14 C15 -13.9(5) . . . . ?
C12 C13 C14 C39 50.7(5) . . . . ?
N4 C13 C14 C39 -138.1(3) . . . . ?
C12 C13 C14 C37 -66.1(5) . . . . ?
N4 C13 C14 C37 105.2(4) . . . . ?
C18 N5 C15 C16 -1.7(4) . . . . ?
P2 N5 C15 C16 161.7(3) . . . . ?
C18 N5 C15 C14 168.8(3) . . . . ?
P2 N5 C15 C14 -27.8(5) . . . . ?
C13 C14 C15 C16 -161.3(4) . . . . ?
C39 C14 C15 C16 -37.6(5) . . . . ?
C37 C14 C15 C16 79.7(4) . . . . ?
C13 C14 C15 N5 30.1(4) . . . . ?
C39 C14 C15 N5 153.8(3) . . . . ?
C37 C14 C15 N5 -88.8(4) . . . . ?
N5 C15 C16 C17 0.5(4) . . . . ?
C14 C15 C16 C17 -169.3(3) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 N5 -1.9(4) . . . . ?
C16 C17 C18 C19 168.5(3) . . . . ?
C15 N5 C18 C17 2.2(4) . . . . ?
P2 N5 C18 C17 -162.2(3) . . . . ?
C15 N5 C18 C19 -168.2(3) . . . . ?
P2 N5 C18 C19 27.4(5) . . . . ?
C20 N6 C19 C18 178.8(3) . . . . ?
C17 C18 C19 N6 -164.1(4) . . . . ?
N5 C18 C19 N6 4.6(6) . . . . ?
C19 N6 C20 C25 -139.1(3) . . . . ?
C19 N6 C20 C21 40.6(5) . . . . ?
C25 C20 C21 C22 -1.4(5) . . . . ?
N6 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 C23 2.0(5) . . . . ?
C20 C21 C22 C41 -178.2(4) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C41 C22 C23 C24 179.3(4) . . . . ?
C21 C22 C23 C42 -178.6(4) . . . . ?
C41 C22 C23 C42 1.6(6) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C42 C23 C24 C25 177.0(3) . . . . ?
C23 C24 C25 C20 1.3(5) . . . . ?
C23 C24 C25 N7 -177.4(3) . . . . ?
N6 C20 C25 C24 179.4(3) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
N6 C20 C25 N7 -1.8(4) . . . . ?
C21 C20 C25 N7 178.5(3) . . . . ?
C26 N7 C25 C24 -42.9(4) . . . . ?
C26 N7 C25 C20 138.3(3) . . . . ?
C25 N7 C26 C27 177.9(3) . . . . ?
C30 N8 C27 C28 -1.0(4) . . . . ?
P1 N8 C27 C28 165.0(2) . . . . ?
C30 N8 C27 C26 171.8(3) . . . . ?
P1 N8 C27 C26 -22.1(5) . . . . ?
N7 C26 C27 C28 165.6(3) . . . . ?
N7 C26 C27 N8 -6.1(5) . . . . ?
N8 C27 C28 C29 1.2(4) . . . . ?
C26 C27 C28 C29 -171.8(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 N8 0.2(4) . . . . ?
C28 C29 C30 C31 168.9(3) . . . . ?
C27 N8 C30 C29 0.5(4) . . . . ?
P1 N8 C30 C29 -164.7(2) . . . . ?
C27 N8 C30 C31 -169.3(3) . . . . ?
P1 N8 C30 C31 25.6(4) . . . . ?
C29 C30 C31 C32 155.6(3) . . . . ?
N8 C30 C31 C32 -37.0(4) . . . . ?
C29 C30 C31 C43 32.4(5) . . . . ?
N8 C30 C31 C43 -160.2(3) . . . . ?
C29 C30 C31 C45 -86.7(4) . . . . ?
N8 C30 C31 C45 80.7(4) . . . . ?
C1 N1 C32 C33 -0.1(4) . . . . ?
P1 N1 C32 C33 167.0(2) . . . . ?
C1 N1 C32 C31 171.2(3) . . . . ?
P1 N1 C32 C31 -21.8(5) . . . . ?
C30 C31 C32 C33 -155.6(3) . . . . ?
C43 C31 C32 C33 -32.8(5) . . . . ?
C45 C31 C32 C33 88.7(4) . . . . ?
C30 C31 C32 N1 35.2(4) . . . . ?
C43 C31 C32 N1 158.1(3) . . . . ?
C45 C31 C32 N1 -80.4(4) . . . . ?
N1 C32 C33 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 -170.5(3) . . . . ?
N1 C1 C34 C33 -0.3(4) . . . . ?
C2 C1 C34 C33 177.7(3) . . . . ?
C32 C33 C34 C1 0.3(4) . . . . ?
C15 C14 C37 C38 64.8(4) . . . . ?
C13 C14 C37 C38 -56.4(4) . . . . ?
C39 C14 C37 C38 -175.3(3) . . . . ?
C15 C14 C39 C40 -62.3(4) . . . . ?
C13 C14 C39 C40 62.2(4) . . . . ?
C37 C14 C39 C40 179.6(3) . . . . ?
C30 C31 C43 C44 60.5(4) . . . . ?
C32 C31 C43 C44 -62.9(4) . . . . ?
C45 C31 C43 C44 176.5(3) . . . . ?
C30 C31 C45 C46 -177.5(3) . . . . ?
C32 C31 C45 C46 -58.2(4) . . . . ?
C43 C31 C45 C46 63.6(4) . . . . ?
C50 N9 C47 C49 114.5(4) . . . . ?
P1 N9 C47 C49 -71.9(5) . . . . ?
C50 N9 C47 C48 -108.0(4) . . . . ?
P1 N9 C47 C48 65.6(5) . . . . ?
C47 N9 C50 C52 52.2(4) . . . . ?
P1 N9 C50 C52 -121.8(3) . . . . ?
C47 N9 C50 C51 -73.4(4) . . . . ?
P1 N9 C50 C51 112.6(3) . . . . ?
C56 N10 C53 C54 68.8(4) . . . . ?
P2 N10 C53 C54 -118.2(3) . . . . ?
C56 N10 C53 C55 -55.4(4) . . . . ?
P2 N10 C53 C55 117.5(3) . . . . ?
C53 N10 C56 C58 119.8(4) . . . . ?
P2 N10 C56 C58 -52.4(5) . . . . ?
C53 N10 C56 C57 -109.4(4) . . . . ?
P2 N10 C56 C57 78.4(4) . . . . ?
C62A O1A C59A C60A -5.1(9) . . . . ?
O1A C59A C60A C61A -13.8(10) . . . . ?
C59A C60A C61A C62A 23.7(8) . . . . ?
C59A O1A C62A C61A 22.6(9) . . . . ?
C60A C61A C62A O1A -28.3(7) . . . . ?
C70A O3A C67A C68A -7.8(18) . . . . ?
O3A C67A C68A C69A -1(2) . . . . ?
C67A C68A C69A C70A 11(2) . . . . ?
C68A C69A C70A O3A -16(2) . . . . ?
C67A O3A C70A C69A 16(2) . . . . ?
C70B O3B C67B C68B -43.5(18) . . . . ?
O3B C67B C68B C69B 32(3) . . . . ?
C67B C68B C69B C70B -3(3) . . . . ?
C68B C69B C70B O3B -27(3) . . . . ?
C67B O3B C70B C69B 45(2) . . . . ?
C66A O2A C63A C64A -37.7(11) . . . . ?
O2A C63A C64A C65A 20.7(12) . . . . ?
C63A C64A C65A C66A 1.0(11) . . . . ?
C63A O2A C66A C65A 39.2(11) . . . . ?
C64A C65A C66A O2A -21.6(10) . . . . ?

_refine_diff_density_max         2.217
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_av_lo020
_database_code_depnum_ccdc_archive 'CCDC 2226464'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H58 Cu N8 P2 +, C F3 O3 S -, C4 H8 O'
_chemical_formula_sum            'C63 H66 Cu F3 N8 O4 P2 S'
_chemical_formula_weight         1213.77

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.9025(9)
_cell_length_b                   19.0843(10)
_cell_length_c                   15.6467(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.216(2)
_cell_angle_gamma                90
_cell_volume                     5808.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9051
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.82

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            131884
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.047
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16923
_reflns_number_gt                12204
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+4.6843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16923
_refine_ls_number_parameters     801
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



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
Cu1 Cu 0.77004(2) 0.50900(2) 0.31687(2) 0.01233(6) Uani 1 1 d . . . . .
P1 P 0.72244(2) 0.61257(2) 0.34466(3) 0.01147(10) Uani 1 1 d . . . . .
P2 P 0.86573(2) 0.45561(3) 0.29048(3) 0.01155(10) Uani 1 1 d . . . . .
N1 N 0.72106(8) 0.69789(8) 0.30483(11) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.64643(8) 0.60145(8) 0.21097(11) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.71825(8) 0.48142(8) 0.18853(11) 0.0131(3) Uani 1 1 d . . . . .
N4 N 0.87294(8) 0.49180(8) 0.18726(10) 0.0117(3) Uani 1 1 d . . . . .
N5 N 0.95383(8) 0.46216(9) 0.33353(11) 0.0138(3) Uani 1 1 d . . . . .
N6 N 0.87567(8) 0.39872(9) 0.42179(11) 0.0145(3) Uani 1 1 d . . . . .
N7 N 0.76298(8) 0.47476(8) 0.44235(11) 0.0130(3) Uani 1 1 d . . . . .
N8 N 0.77304(8) 0.63515(8) 0.44983(10) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.67995(10) 0.71616(10) 0.22372(13) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.63965(10) 0.66233(10) 0.17540(13) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.6097 0.6708 0.1205 0.018 Uiso 1 1 calc R U . . .
C3 C 0.60848(10) 0.54212(10) 0.17432(12) 0.0129(4) Uani 1 1 d . . . . .
C4 C 0.53721(10) 0.54286(10) 0.14771(13) 0.0154(4) Uani 1 1 d . . . . .
H4 H 0.5130 0.5848 0.1541 0.019 Uiso 1 1 calc R U . . .
C5 C 0.50040(10) 0.48396(11) 0.11203(13) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.53669(10) 0.42184(10) 0.10423(13) 0.0165(4) Uani 1 1 d . . . . .
C7 C 0.60823(10) 0.42126(10) 0.13099(13) 0.0152(4) Uani 1 1 d . . . . .
H7 H 0.6327 0.3794 0.1250 0.018 Uiso 1 1 calc R U . . .
C8 C 0.64449(10) 0.48057(10) 0.16625(12) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.74608(10) 0.47931(9) 0.12064(13) 0.0131(4) Uani 1 1 d . . . . .
H9 H 0.7152 0.4720 0.0662 0.016 Uiso 1 1 calc R U . . .
C10 C 0.81675(10) 0.48641(10) 0.11659(12) 0.0129(4) Uani 1 1 d . . . . .
C11 C 0.83976(10) 0.49870(10) 0.04026(13) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.8127 0.4975 -0.0175 0.019 Uiso 1 1 calc R U . . .
C12 C 0.91018(10) 0.51313(10) 0.06411(13) 0.0167(4) Uani 1 1 d . . . . .
H12 H 0.9394 0.5243 0.0253 0.020 Uiso 1 1 calc R U . . .
C13 C 0.92975(10) 0.50836(10) 0.15418(13) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.99664(10) 0.52860(10) 0.21282(13) 0.0151(4) Uani 1 1 d . . . . .
C15 C 1.00598(10) 0.49425(10) 0.30110(13) 0.0153(4) Uani 1 1 d . . . . .
C16 C 1.06651(11) 0.48710(12) 0.36241(15) 0.0224(4) Uani 1 1 d . . . . .
H16 H 1.1100 0.5050 0.3573 0.027 Uiso 1 1 calc R U . . .
C17 C 1.05308(11) 0.44896(13) 0.43371(15) 0.0245(5) Uani 1 1 d . . . . .
H17 H 1.0856 0.4360 0.4849 0.029 Uiso 1 1 calc R U . . .
C18 C 0.98382(10) 0.43389(11) 0.41523(13) 0.0171(4) Uani 1 1 d . . . . .
C19 C 0.93906(10) 0.39880(11) 0.46082(13) 0.0187(4) Uani 1 1 d . . . . .
H19 H 0.9550 0.3771 0.5160 0.022 Uiso 1 1 calc R U . . .
C20 C 0.82291(10) 0.36297(10) 0.45155(12) 0.0151(4) Uani 1 1 d . . . . .
C21 C 0.82492(11) 0.29089(11) 0.46623(13) 0.0196(4) Uani 1 1 d . . . . .
H21 H 0.8643 0.2651 0.4596 0.023 Uiso 1 1 calc R U . . .
C22 C 0.77062(12) 0.25588(11) 0.49042(14) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.71331(11) 0.29450(11) 0.50171(14) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.71115(11) 0.36666(11) 0.48609(13) 0.0176(4) Uani 1 1 d . . . . .
H24 H 0.6722 0.3927 0.4938 0.021 Uiso 1 1 calc R U . . .
C25 C 0.76459(10) 0.40093(10) 0.45954(12) 0.0137(4) Uani 1 1 d . . . . .
C26 C 0.76690(9) 0.51328(10) 0.51179(12) 0.0128(4) Uani 1 1 d . . . . .
H26 H 0.7647 0.4892 0.5642 0.015 Uiso 1 1 calc R U . . .
C27 C 0.77414(10) 0.58752(10) 0.51832(12) 0.0138(4) Uani 1 1 d . . . . .
C28 C 0.79182(10) 0.62374(11) 0.59634(13) 0.0184(4) Uani 1 1 d . . . . .
H28 H 0.7958 0.6045 0.6532 0.022 Uiso 1 1 calc R U . . .
C29 C 0.80289(11) 0.69402(11) 0.57647(14) 0.0195(4) Uani 1 1 d . . . . .
H29 H 0.8165 0.7307 0.6175 0.023 Uiso 1 1 calc R U . . .
C30 C 0.79046(10) 0.70021(10) 0.48649(13) 0.0149(4) Uani 1 1 d . . . . .
C31 C 0.80088(10) 0.76158(10) 0.43055(13) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.75163(10) 0.75895(10) 0.34334(13) 0.0156(4) Uani 1 1 d . . . . .
C33 C 0.73130(11) 0.81348(11) 0.28578(14) 0.0210(4) Uani 1 1 d . . . . .
H33 H 0.7453 0.8610 0.2950 0.025 Uiso 1 1 calc R U . . .
C34 C 0.68643(11) 0.78706(11) 0.21129(14) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.6646 0.8132 0.1615 0.025 Uiso 1 1 calc R U . . .
C35 C 0.42333(10) 0.48693(12) 0.08175(14) 0.0213(4) Uani 1 1 d . . . . .
H35A H 0.4071 0.5342 0.0911 0.032 Uiso 1 1 calc R U . . .
H35B H 0.4021 0.4532 0.1151 0.032 Uiso 1 1 calc R U . . .
H35C H 0.4107 0.4753 0.0194 0.032 Uiso 1 1 calc R U . . .
C36 C 0.49986(11) 0.35607(12) 0.06663(15) 0.0242(5) Uani 1 1 d . . . . .
H36A H 0.5333 0.3183 0.0677 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4758 0.3648 0.0062 0.036 Uiso 1 1 calc R U . . .
H36C H 0.4665 0.3425 0.1016 0.036 Uiso 1 1 calc R U . . .
C37 C 0.99787(11) 0.60977(11) 0.22363(15) 0.0207(4) Uani 1 1 d . . . . .
H37A H 1.0419 0.6233 0.2626 0.025 Uiso 1 1 calc R U . . .
H37B H 0.9967 0.6314 0.1658 0.025 Uiso 1 1 calc R U . . .
C38 C 0.93908(13) 0.63999(12) 0.26058(18) 0.0307(5) Uani 1 1 d . . . . .
H38A H 0.8953 0.6304 0.2201 0.046 Uiso 1 1 calc R U . . .
H38B H 0.9452 0.6907 0.2681 0.046 Uiso 1 1 calc R U . . .
H38C H 0.9389 0.6183 0.3173 0.046 Uiso 1 1 calc R U . . .
C39 C 1.05778(10) 0.50940(11) 0.17041(14) 0.0181(4) Uani 1 1 d . . . . .
H39A H 1.0513 0.5333 0.1131 0.022 Uiso 1 1 calc R U . . .
H39B H 1.1005 0.5280 0.2078 0.022 Uiso 1 1 calc R U . . .
C40 C 1.06765(12) 0.43138(12) 0.15634(15) 0.0247(5) Uani 1 1 d . . . . .
H40A H 1.0735 0.4068 0.2124 0.037 Uiso 1 1 calc R U . . .
H40B H 1.1086 0.4244 0.1319 0.037 Uiso 1 1 calc R U . . .
H40C H 1.0272 0.4128 0.1157 0.037 Uiso 1 1 calc R U . . .
C41 C 0.77420(15) 0.17762(12) 0.50363(16) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.8188 0.1603 0.4955 0.048 Uiso 1 1 calc R U . . .
H41B H 0.7373 0.1552 0.4610 0.048 Uiso 1 1 calc R U . . .
H41C H 0.7688 0.1665 0.5630 0.048 Uiso 1 1 calc R U . . .
C42 C 0.65377(13) 0.25974(13) 0.53132(17) 0.0310(5) Uani 1 1 d . . . . .
H42A H 0.6200 0.2954 0.5388 0.047 Uiso 1 1 calc R U . . .
H42B H 0.6707 0.2358 0.5871 0.047 Uiso 1 1 calc R U . . .
H42C H 0.6321 0.2256 0.4873 0.047 Uiso 1 1 calc R U . . .
C43 C 0.87486(11) 0.75650(11) 0.41154(15) 0.0223(4) Uani 1 1 d . . . . .
H43A H 0.8790 0.7109 0.3828 0.027 Uiso 1 1 calc R U . . .
H43B H 0.8798 0.7938 0.3692 0.027 Uiso 1 1 calc R U . . .
C44 C 0.93436(12) 0.76292(14) 0.49000(19) 0.0361(6) Uani 1 1 d . . . . .
H44A H 0.9327 0.8089 0.5174 0.054 Uiso 1 1 calc R U . . .
H44B H 0.9779 0.7580 0.4708 0.054 Uiso 1 1 calc R U . . .
H44C H 0.9308 0.7260 0.5324 0.054 Uiso 1 1 calc R U . . .
C45 C 0.79216(11) 0.83108(10) 0.47697(14) 0.0194(4) Uani 1 1 d . . . . .
H45A H 0.8259 0.8323 0.5334 0.023 Uiso 1 1 calc R U . . .
H45B H 0.8033 0.8702 0.4408 0.023 Uiso 1 1 calc R U . . .
C46 C 0.72049(12) 0.84328(12) 0.49454(16) 0.0254(5) Uani 1 1 d . . . . .
H46A H 0.6873 0.8477 0.4388 0.038 Uiso 1 1 calc R U . . .
H46B H 0.7205 0.8864 0.5286 0.038 Uiso 1 1 calc R U . . .
H46C H 0.7077 0.8036 0.5275 0.038 Uiso 1 1 calc R U . . .
C47 C 0.64161(10) 0.60820(10) 0.38298(12) 0.0131(4) Uani 1 1 d . . . . .
C48 C 0.60600(10) 0.54489(11) 0.38070(13) 0.0173(4) Uani 1 1 d . . . . .
H48 H 0.6223 0.5042 0.3565 0.021 Uiso 1 1 calc R U . . .
C50 C 0.54656(11) 0.54161(12) 0.41410(15) 0.0227(4) Uani 1 1 d . . . . .
H50 H 0.5222 0.4986 0.4125 0.027 Uiso 1 1 calc R U . . .
C51 C 0.52275(11) 0.60064(13) 0.44964(16) 0.0265(5) Uani 1 1 d . . . . .
H51 H 0.4824 0.5979 0.4728 0.032 Uiso 1 1 calc R U . . .
C52 C 0.55747(11) 0.66366(12) 0.45158(15) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.5409 0.7042 0.4757 0.030 Uiso 1 1 calc R U . . .
C53 C 0.61686(10) 0.66754(11) 0.41801(14) 0.0192(4) Uani 1 1 d . . . . .
H53 H 0.6406 0.7108 0.4190 0.023 Uiso 1 1 calc R U . . .
C54 C 0.85517(10) 0.36488(10) 0.25192(12) 0.0139(4) Uani 1 1 d . . . . .
C55 C 0.79556(10) 0.32758(10) 0.25665(13) 0.0161(4) Uani 1 1 d . . . . .
H55 H 0.7593 0.3502 0.2768 0.019 Uiso 1 1 calc R U . . .
C56 C 0.78905(11) 0.25723(11) 0.23185(14) 0.0204(4) Uani 1 1 d . . . . .
H56 H 0.7489 0.2318 0.2365 0.025 Uiso 1 1 calc R U . . .
C57 C 0.84100(12) 0.22449(11) 0.20049(15) 0.0245(5) Uani 1 1 d . . . . .
H57 H 0.8368 0.1765 0.1839 0.029 Uiso 1 1 calc R U . . .
C58 C 0.89944(12) 0.26217(11) 0.19336(15) 0.0240(5) Uani 1 1 d . . . . .
H58 H 0.9346 0.2400 0.1705 0.029 Uiso 1 1 calc R U . . .
C59 C 0.90686(11) 0.33169(11) 0.21934(14) 0.0183(4) Uani 1 1 d . . . . .
H59 H 0.9472 0.3567 0.2149 0.022 Uiso 1 1 calc R U . . .
S1A S 0.26873(5) 0.54234(6) 0.23149(7) 0.0193(3) Uani 0.876(5) 1 d D . P A 1
O1A O 0.28689(16) 0.60893(12) 0.2009(2) 0.0450(7) Uani 0.876(5) 1 d D . P A 1
O2A O 0.22009(10) 0.54649(18) 0.28837(14) 0.0380(7) Uani 0.876(5) 1 d D . P A 1
O3A O 0.25676(16) 0.48761(13) 0.16747(18) 0.0419(7) Uani 0.876(5) 1 d D . P A 1
C60A C 0.34775(14) 0.51432(15) 0.30618(19) 0.0276(7) Uani 0.876(5) 1 d D . P A
1
F1A F 0.40036(11) 0.5100(2) 0.26815(15) 0.0590(9) Uani 0.876(5) 1 d D . P A 1
F2A F 0.36535(13) 0.5590(2) 0.37228(16) 0.0533(8) Uani 0.876(5) 1 d D . P A 1
F3A F 0.33943(12) 0.45271(12) 0.34243(18) 0.0598(9) Uani 0.876(5) 1 d D . P A 1
S1B S 0.2689(6) 0.5365(7) 0.2275(8) 0.059(4) Uiso 0.124(5) 1 d D U P A 2
O1B O 0.2232(7) 0.5073(9) 0.2774(9) 0.028(3) Uiso 0.124(5) 1 d D U P A 2
O2B O 0.2734(11) 0.6117(7) 0.2268(15) 0.054(6) Uiso 0.124(5) 1 d D U P A 2
O3B O 0.2681(11) 0.5023(11) 0.1462(10) 0.045(6) Uiso 0.124(5) 1 d D U P A 2
C60B C 0.3536(6) 0.5132(7) 0.2931(11) 0.051(6) Uiso 0.124(5) 1 d D U P A 2
F1B F 0.4026(8) 0.5412(9) 0.2604(13) 0.049(5) Uiso 0.124(5) 1 d D U P A 2
F2B F 0.3598(11) 0.5359(10) 0.3744(11) 0.048(6) Uiso 0.124(5) 1 d D U P A 2
F3B F 0.3643(7) 0.4447(6) 0.2985(9) 0.035(4) Uiso 0.124(5) 1 d D U P A 2
O4A O 0.48610(15) 0.72175(17) 0.15451(19) 0.0516(7) Uani 0.917(6) 1 d D U P B 1
C61A C 0.4365(2) 0.7019(2) 0.2047(3) 0.0509(8) Uani 0.917(6) 1 d D U P B 1
H61A H 0.4598 0.6833 0.2625 0.061 Uiso 0.917(6) 1 calc R U P B 1
H61B H 0.4051 0.6656 0.1737 0.061 Uiso 0.917(6) 1 calc R U P B 1
C62A C 0.39688(18) 0.7688(2) 0.2156(2) 0.0407(7) Uani 0.917(6) 1 d D U P B 1
H62A H 0.3928 0.7749 0.2772 0.049 Uiso 0.917(6) 1 calc R U P B 1
H62B H 0.3502 0.7677 0.1779 0.049 Uiso 0.917(6) 1 calc R U P B 1
C63A C 0.44009(18) 0.82830(17) 0.1876(2) 0.0383(7) Uani 0.917(6) 1 d D U P B 1
H63A H 0.4171 0.8484 0.1305 0.046 Uiso 0.917(6) 1 calc R U P B 1
H63B H 0.4489 0.8661 0.2319 0.046 Uiso 0.917(6) 1 calc R U P B 1
C64A C 0.50593(16) 0.7909(2) 0.1810(2) 0.0461(8) Uani 0.917(6) 1 d D U P B 1
H64A H 0.5280 0.8140 0.1374 0.055 Uiso 0.917(6) 1 calc R U P B 1
H64B H 0.5386 0.7907 0.2383 0.055 Uiso 0.917(6) 1 calc R U P B 1
O4B O 0.4665(17) 0.7044(12) 0.153(2) 0.0482(18) Uiso 0.083(6) 1 d D U P B 2
C61B C 0.5055(16) 0.7656(18) 0.140(3) 0.0466(18) Uiso 0.083(6) 1 d D U P B 2
H61C H 0.5082 0.7706 0.0782 0.056 Uiso 0.083(6) 1 calc R U P B 2
H61D H 0.5528 0.7628 0.1764 0.056 Uiso 0.083(6) 1 calc R U P B 2
C62B C 0.466(2) 0.8271(12) 0.170(3) 0.0460(18) Uiso 0.083(6) 1 d D U P B 2
H62C H 0.4418 0.8547 0.1187 0.055 Uiso 0.083(6) 1 calc R U P B 2
H62D H 0.4972 0.8584 0.2102 0.055 Uiso 0.083(6) 1 calc R U P B 2
C63B C 0.4142(19) 0.7904(18) 0.216(3) 0.0458(17) Uiso 0.083(6) 1 d D U P B 2
H63C H 0.4113 0.8145 0.2713 0.055 Uiso 0.083(6) 1 calc R U P B 2
H63D H 0.3678 0.7877 0.1780 0.055 Uiso 0.083(6) 1 calc R U P B 2
C64B C 0.447(2) 0.7178(16) 0.234(2) 0.0465(17) Uiso 0.083(6) 1 d D U P B 2
H64C H 0.4870 0.7186 0.2832 0.056 Uiso 0.083(6) 1 calc R U P B 2
H64D H 0.4131 0.6828 0.2454 0.056 Uiso 0.083(6) 1 calc R U P B 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
Cu1 N7 2.1020(16) . ?
Cu1 N3 2.1203(16) . ?
Cu1 P1 2.2732(5) . ?
Cu1 P2 2.2734(5) . ?
P1 N1 1.7417(16) . ?
P1 N8 1.7906(17) . ?
P1 C47 1.8337(19) . ?
P2 N5 1.7447(16) . ?
P2 N4 1.7901(17) . ?
P2 C54 1.831(2) . ?
P2 N6 2.2950(17) . ?
N1 C32 1.391(2) . ?
N1 C1 1.401(3) . ?
N2 C2 1.283(2) . ?
N2 C3 1.414(2) . ?
N3 C9 1.298(2) . ?
N3 C8 1.435(2) . ?
N4 C13 1.376(2) . ?
N4 C10 1.400(2) . ?
N5 C15 1.390(2) . ?
N5 C18 1.400(3) . ?
N6 C19 1.280(3) . ?
N6 C20 1.411(2) . ?
N7 C26 1.300(2) . ?
N7 C25 1.433(2) . ?
N8 C30 1.381(2) . ?
N8 C27 1.402(2) . ?
C1 C34 1.377(3) . ?
C1 C2 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 C35 1.508(3) . ?
C6 C7 1.397(3) . ?
C6 C36 1.509(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.428(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C11 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.499(3) . ?
C14 C15 1.504(3) . ?
C14 C39 1.548(3) . ?
C14 C37 1.558(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.404(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C41 1.507(3) . ?
C23 C24 1.398(3) . ?
C23 C42 1.514(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.426(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C28 C29 1.405(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(3) . ?
C31 C32 1.503(3) . ?
C31 C45 1.540(3) . ?
C31 C43 1.566(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.403(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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 1.524(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.526(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C53 1.393(3) . ?
C47 C48 1.397(3) . ?
C48 C50 1.392(3) . ?
C48 H48 0.9500 . ?
C50 C51 1.384(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.393(3) . ?
C54 C55 1.399(3) . ?
C55 C56 1.396(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
S1A O1A 1.431(2) . ?
S1A O3A 1.432(2) . ?
S1A O2A 1.449(2) . ?
S1A C60A 1.830(3) . ?
C60A F1A 1.312(3) . ?
C60A F2A 1.329(3) . ?
C60A F3A 1.331(3) . ?
S1B O3B 1.427(9) . ?
S1B O1B 1.431(9) . ?
S1B O2B 1.439(9) . ?
S1B C60B 1.834(9) . ?
C60B F1B 1.307(9) . ?
C60B F3B 1.324(9) . ?
C60B F2B 1.325(9) . ?
O4A C64A 1.413(4) . ?
O4A C61A 1.436(5) . ?
C61A C62A 1.529(5) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.543(5) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.515(4) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O4B C64B 1.424(11) . ?
O4B C61B 1.438(11) . ?
C61B C62B 1.537(11) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.550(11) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.529(11) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N3 133.80(6) . . ?
N7 Cu1 P1 88.78(5) . . ?
N3 Cu1 P1 104.96(4) . . ?
N7 Cu1 P2 104.74(5) . . ?
N3 Cu1 P2 88.56(4) . . ?
P1 Cu1 P2 145.44(2) . . ?
N1 P1 N8 93.85(8) . . ?
N1 P1 C47 102.18(8) . . ?
N8 P1 C47 94.14(8) . . ?
N1 P1 Cu1 136.06(6) . . ?
N8 P1 Cu1 102.06(6) . . ?
C47 P1 Cu1 116.94(6) . . ?
N5 P2 N4 93.14(8) . . ?
N5 P2 C54 103.35(8) . . ?
N4 P2 C54 95.34(8) . . ?
N5 P2 Cu1 135.22(6) . . ?
N4 P2 Cu1 102.78(5) . . ?
C54 P2 Cu1 116.20(6) . . ?
N5 P2 N6 78.41(7) . . ?
N4 P2 N6 169.14(7) . . ?
C54 P2 N6 80.20(7) . . ?
Cu1 P2 N6 88.07(4) . . ?
C32 N1 C1 107.58(16) . . ?
C32 N1 P1 130.97(14) . . ?
C1 N1 P1 121.25(13) . . ?
C2 N2 C3 123.45(17) . . ?
C9 N3 C8 113.10(16) . . ?
C9 N3 Cu1 125.20(13) . . ?
C8 N3 Cu1 120.01(12) . . ?
C13 N4 C10 107.60(16) . . ?
C13 N4 P2 131.08(13) . . ?
C10 N4 P2 118.75(13) . . ?
C15 N5 C18 107.23(16) . . ?
C15 N5 P2 131.12(14) . . ?
C18 N5 P2 121.63(13) . . ?
C19 N6 C20 124.76(17) . . ?
C19 N6 P2 108.42(13) . . ?
C20 N6 P2 126.50(12) . . ?
C26 N7 C25 113.82(16) . . ?
C26 N7 Cu1 126.91(13) . . ?
C25 N7 Cu1 118.53(12) . . ?
C30 N8 C27 107.67(16) . . ?
C30 N8 P1 129.88(14) . . ?
C27 N8 P1 117.47(12) . . ?
C34 C1 N1 108.56(17) . . ?
C34 C1 C2 134.06(19) . . ?
N1 C1 C2 117.30(17) . . ?
N2 C2 C1 115.38(18) . . ?
N2 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C4 C3 C8 119.48(17) . . ?
C4 C3 N2 122.45(17) . . ?
C8 C3 N2 118.06(17) . . ?
C3 C4 C5 121.89(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.62(18) . . ?
C4 C5 C35 120.64(18) . . ?
C6 C5 C35 120.74(18) . . ?
C7 C6 C5 119.35(18) . . ?
C7 C6 C36 119.39(18) . . ?
C5 C6 C36 121.26(18) . . ?
C8 C7 C6 121.51(18) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 119.15(17) . . ?
C7 C8 N3 121.56(17) . . ?
C3 C8 N3 119.13(17) . . ?
N3 C9 C10 128.91(18) . . ?
N3 C9 H9 115.5 . . ?
C10 C9 H9 115.5 . . ?
C11 C10 N4 108.27(17) . . ?
C11 C10 C9 124.21(18) . . ?
N4 C10 C9 126.99(17) . . ?
C10 C11 C12 107.36(18) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C13 C12 C11 107.99(17) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
N4 C13 C12 108.76(17) . . ?
N4 C13 C14 121.52(17) . . ?
C12 C13 C14 128.97(18) . . ?
C13 C14 C15 111.78(16) . . ?
C13 C14 C39 110.69(16) . . ?
C15 C14 C39 109.55(16) . . ?
C13 C14 C37 108.32(16) . . ?
C15 C14 C37 109.73(16) . . ?
C39 C14 C37 106.62(16) . . ?
C16 C15 N5 108.20(18) . . ?
C16 C15 C14 127.01(18) . . ?
N5 C15 C14 124.76(17) . . ?
C15 C16 C17 108.59(19) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
C18 C17 C16 106.96(19) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 N5 109.00(18) . . ?
C17 C18 C19 134.3(2) . . ?
N5 C18 C19 116.66(17) . . ?
N6 C19 C18 114.85(18) . . ?
N6 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C21 C20 C25 119.52(18) . . ?
C21 C20 N6 122.28(18) . . ?
C25 C20 N6 118.00(17) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.84(19) . . ?
C21 C22 C41 119.8(2) . . ?
C23 C22 C41 121.4(2) . . ?
C24 C23 C22 119.49(19) . . ?
C24 C23 C42 119.2(2) . . ?
C22 C23 C42 121.3(2) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.18(18) . . ?
C24 C25 N7 122.16(18) . . ?
C20 C25 N7 118.63(17) . . ?
N7 C26 C27 127.52(18) . . ?
N7 C26 H26 116.2 . . ?
C27 C26 H26 116.2 . . ?
C28 C27 N8 108.11(17) . . ?
C28 C27 C26 124.29(18) . . ?
N8 C27 C26 127.20(17) . . ?
C27 C28 C29 107.74(18) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
C30 C29 C28 107.72(18) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
N8 C30 C29 108.76(17) . . ?
N8 C30 C31 120.82(17) . . ?
C29 C30 C31 130.02(18) . . ?
C30 C31 C32 111.03(16) . . ?
C30 C31 C45 110.70(17) . . ?
C32 C31 C45 109.88(17) . . ?
C30 C31 C43 108.28(16) . . ?
C32 C31 C43 106.52(16) . . ?
C45 C31 C43 110.33(16) . . ?
C33 C32 N1 107.94(18) . . ?
C33 C32 C31 127.75(18) . . ?
N1 C32 C31 124.23(17) . . ?
C32 C33 C34 108.56(18) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
C1 C34 C33 107.33(19) . . ?
C1 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 114.94(17) . . ?
C38 C37 H37A 108.5 . . ?
C14 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C14 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C14 115.48(17) . . ?
C40 C39 H39A 108.4 . . ?
C14 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C14 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 116.42(19) . . ?
C44 C43 H43A 108.2 . . ?
C31 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C31 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C31 114.79(17) . . ?
C46 C45 H45A 108.6 . . ?
C31 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C31 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 C47 C48 119.56(18) . . ?
C53 C47 P1 119.98(15) . . ?
C48 C47 P1 120.41(15) . . ?
C50 C48 C47 119.73(19) . . ?
C50 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C51 C50 C48 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C48 C50 H50 119.8 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.8(2) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C47 C53 C52 120.3(2) . . ?
C47 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C59 C54 C55 119.23(18) . . ?
C59 C54 P2 120.55(15) . . ?
C55 C54 P2 120.21(15) . . ?
C56 C55 C54 120.30(19) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.7(2) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 120.7(2) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C54 120.1(2) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O1A S1A O3A 115.46(18) . . ?
O1A S1A O2A 113.94(18) . . ?
O3A S1A O2A 115.83(19) . . ?
O1A S1A C60A 103.26(16) . . ?
O3A S1A C60A 103.12(14) . . ?
O2A S1A C60A 102.68(13) . . ?
F1A C60A F2A 106.8(2) . . ?
F1A C60A F3A 108.7(3) . . ?
F2A C60A F3A 105.7(3) . . ?
F1A C60A S1A 112.9(2) . . ?
F2A C60A S1A 111.0(2) . . ?
F3A C60A S1A 111.27(19) . . ?
O3B S1B O1B 114.9(11) . . ?
O3B S1B O2B 116.0(11) . . ?
O1B S1B O2B 116.1(11) . . ?
O3B S1B C60B 102.9(9) . . ?
O1B S1B C60B 102.5(8) . . ?
O2B S1B C60B 101.2(9) . . ?
F1B C60B F3B 107.8(11) . . ?
F1B C60B F2B 108.5(12) . . ?
F3B C60B F2B 106.3(12) . . ?
F1B C60B S1B 110.9(10) . . ?
F3B C60B S1B 113.0(9) . . ?
F2B C60B S1B 110.2(11) . . ?
C64A O4A C61A 105.5(3) . . ?
O4A C61A C62A 105.8(3) . . ?
O4A C61A H61A 110.6 . . ?
C62A C61A H61A 110.6 . . ?
O4A C61A H61B 110.6 . . ?
C62A C61A H61B 110.6 . . ?
H61A C61A H61B 108.7 . . ?
C61A C62A C63A 104.5(3) . . ?
C61A C62A H62A 110.8 . . ?
C63A C62A H62A 110.8 . . ?
C61A C62A H62B 110.8 . . ?
C63A C62A H62B 110.8 . . ?
H62A C62A H62B 108.9 . . ?
C64A C63A C62A 102.4(3) . . ?
C64A C63A H63A 111.3 . . ?
C62A C63A H63A 111.3 . . ?
C64A C63A H63B 111.3 . . ?
C62A C63A H63B 111.3 . . ?
H63A C63A H63B 109.2 . . ?
O4A C64A C63A 105.6(3) . . ?
O4A C64A H64A 110.6 . . ?
C63A C64A H64A 110.6 . . ?
O4A C64A H64B 110.6 . . ?
C63A C64A H64B 110.6 . . ?
H64A C64A H64B 108.8 . . ?
C64B O4B C61B 103.5(13) . . ?
O4B C61B C62B 104.7(11) . . ?
O4B C61B H61C 110.8 . . ?
C62B C61B H61C 110.8 . . ?
O4B C61B H61D 110.8 . . ?
C62B C61B H61D 110.8 . . ?
H61C C61B H61D 108.9 . . ?
C61B C62B C63B 103.2(9) . . ?
C61B C62B H62C 111.1 . . ?
C63B C62B H62C 111.1 . . ?
C61B C62B H62D 111.1 . . ?
C63B C62B H62D 111.1 . . ?
H62C C62B H62D 109.1 . . ?
C64B C63B C62B 101.3(11) . . ?
C64B C63B H63C 111.5 . . ?
C62B C63B H63C 111.5 . . ?
C64B C63B H63D 111.5 . . ?
C62B C63B H63D 111.5 . . ?
H63C C63B H63D 109.3 . . ?
O4B C64B C63B 100.9(12) . . ?
O4B C64B H64C 111.6 . . ?
C63B C64B H64C 111.6 . . ?
O4B C64B H64D 111.6 . . ?
C63B C64B H64D 111.6 . . ?
H64C C64B H64D 109.4 . . ?

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
N8 P1 N1 C32 2.04(18) . . . . ?
C47 P1 N1 C32 97.12(18) . . . . ?
Cu1 P1 N1 C32 -109.76(17) . . . . ?
N8 P1 N1 C1 -172.17(15) . . . . ?
C47 P1 N1 C1 -77.09(16) . . . . ?
Cu1 P1 N1 C1 76.02(17) . . . . ?
N5 P2 N4 C13 7.75(18) . . . . ?
C54 P2 N4 C13 -95.99(17) . . . . ?
Cu1 P2 N4 C13 145.60(16) . . . . ?
N6 P2 N4 C13 -30.8(5) . . . . ?
N5 P2 N4 C10 167.11(14) . . . . ?
C54 P2 N4 C10 63.37(15) . . . . ?
Cu1 P2 N4 C10 -55.04(14) . . . . ?
N6 P2 N4 C10 128.5(3) . . . . ?
N4 P2 N5 C15 8.53(18) . . . . ?
C54 P2 N5 C15 104.78(18) . . . . ?
Cu1 P2 N5 C15 -103.17(17) . . . . ?
N6 P2 N5 C15 -178.36(19) . . . . ?
N4 P2 N5 C18 -173.16(15) . . . . ?
C54 P2 N5 C18 -76.91(17) . . . . ?
Cu1 P2 N5 C18 75.15(17) . . . . ?
N6 P2 N5 C18 -0.05(15) . . . . ?
N1 P1 N8 C30 11.09(18) . . . . ?
C47 P1 N8 C30 -91.43(17) . . . . ?
Cu1 P1 N8 C30 149.88(16) . . . . ?
N1 P1 N8 C27 162.73(14) . . . . ?
C47 P1 N8 C27 60.20(15) . . . . ?
Cu1 P1 N8 C27 -58.48(14) . . . . ?
C32 N1 C1 C34 1.6(2) . . . . ?
P1 N1 C1 C34 176.97(14) . . . . ?
C32 N1 C1 C2 -175.54(17) . . . . ?
P1 N1 C1 C2 -0.1(2) . . . . ?
C3 N2 C2 C1 177.36(17) . . . . ?
C34 C1 C2 N2 -177.6(2) . . . . ?
N1 C1 C2 N2 -1.4(3) . . . . ?
C2 N2 C3 C4 -51.1(3) . . . . ?
C2 N2 C3 C8 129.9(2) . . . . ?
C8 C3 C4 C5 -0.8(3) . . . . ?
N2 C3 C4 C5 -179.72(18) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C35 -178.47(18) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C35 C5 C6 C7 178.50(19) . . . . ?
C4 C5 C6 C36 179.64(19) . . . . ?
C35 C5 C6 C36 -0.8(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C36 C6 C7 C8 -179.86(19) . . . . ?
C6 C7 C8 C3 -0.5(3) . . . . ?
C6 C7 C8 N3 -175.91(18) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
N2 C3 C8 C7 179.49(17) . . . . ?
C4 C3 C8 N3 176.02(17) . . . . ?
N2 C3 C8 N3 -5.0(3) . . . . ?
C9 N3 C8 C7 69.1(2) . . . . ?
Cu1 N3 C8 C7 -124.95(17) . . . . ?
C9 N3 C8 C3 -106.3(2) . . . . ?
Cu1 N3 C8 C3 59.7(2) . . . . ?
C8 N3 C9 C10 173.01(18) . . . . ?
Cu1 N3 C9 C10 7.9(3) . . . . ?
C13 N4 C10 C11 0.9(2) . . . . ?
P2 N4 C10 C11 -162.91(13) . . . . ?
C13 N4 C10 C9 -171.04(18) . . . . ?
P2 N4 C10 C9 25.1(2) . . . . ?
N3 C9 C10 C11 -165.20(19) . . . . ?
N3 C9 C10 N4 5.5(3) . . . . ?
N4 C10 C11 C12 -1.2(2) . . . . ?
C9 C10 C11 C12 171.03(18) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 N4 C13 C12 -0.3(2) . . . . ?
P2 N4 C13 C12 160.83(14) . . . . ?
C10 N4 C13 C14 170.70(16) . . . . ?
P2 N4 C13 C14 -28.2(3) . . . . ?
C11 C12 C13 N4 -0.5(2) . . . . ?
C11 C12 C13 C14 -170.55(18) . . . . ?
N4 C13 C14 C15 29.7(2) . . . . ?
C12 C13 C14 C15 -161.35(19) . . . . ?
N4 C13 C14 C39 152.12(17) . . . . ?
C12 C13 C14 C39 -38.9(3) . . . . ?
N4 C13 C14 C37 -91.3(2) . . . . ?
C12 C13 C14 C37 77.6(2) . . . . ?
C18 N5 C15 C16 -1.2(2) . . . . ?
P2 N5 C15 C16 177.30(15) . . . . ?
C18 N5 C15 C14 177.19(18) . . . . ?
P2 N5 C15 C14 -4.3(3) . . . . ?
C13 C14 C15 C16 163.0(2) . . . . ?
C39 C14 C15 C16 39.9(3) . . . . ?
C37 C14 C15 C16 -76.8(3) . . . . ?
C13 C14 C15 N5 -15.1(3) . . . . ?
C39 C14 C15 N5 -138.14(19) . . . . ?
C37 C14 C15 N5 105.1(2) . . . . ?
N5 C15 C16 C17 1.2(2) . . . . ?
C14 C15 C16 C17 -177.2(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 N5 -0.1(3) . . . . ?
C16 C17 C18 C19 -178.4(2) . . . . ?
C15 N5 C18 C17 0.8(2) . . . . ?
P2 N5 C18 C17 -177.88(15) . . . . ?
C15 N5 C18 C19 179.48(17) . . . . ?
P2 N5 C18 C19 0.8(3) . . . . ?
C20 N6 C19 C18 175.26(18) . . . . ?
P2 N6 C19 C18 1.3(2) . . . . ?
C17 C18 C19 N6 176.8(2) . . . . ?
N5 C18 C19 N6 -1.5(3) . . . . ?
C19 N6 C20 C21 -57.5(3) . . . . ?
P2 N6 C20 C21 115.33(19) . . . . ?
C19 N6 C20 C25 127.7(2) . . . . ?
P2 N6 C20 C25 -59.5(2) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
N6 C20 C21 C22 -176.03(19) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C20 C21 C22 C41 178.6(2) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C41 C22 C23 C24 -178.0(2) . . . . ?
C21 C22 C23 C42 -177.7(2) . . . . ?
C41 C22 C23 C42 2.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C42 C23 C24 C25 179.5(2) . . . . ?
C23 C24 C25 C20 -2.5(3) . . . . ?
C23 C24 C25 N7 179.35(18) . . . . ?
C21 C20 C25 C24 3.1(3) . . . . ?
N6 C20 C25 C24 178.08(18) . . . . ?
C21 C20 C25 N7 -178.70(18) . . . . ?
N6 C20 C25 N7 -3.7(3) . . . . ?
C26 N7 C25 C24 68.4(2) . . . . ?
Cu1 N7 C25 C24 -120.73(17) . . . . ?
C26 N7 C25 C20 -109.7(2) . . . . ?
Cu1 N7 C25 C20 61.1(2) . . . . ?
C25 N7 C26 C27 172.58(18) . . . . ?
Cu1 N7 C26 C27 2.7(3) . . . . ?
C30 N8 C27 C28 0.3(2) . . . . ?
P1 N8 C27 C28 -157.17(14) . . . . ?
C30 N8 C27 C26 -172.58(18) . . . . ?
P1 N8 C27 C26 29.9(2) . . . . ?
N7 C26 C27 C28 -166.30(19) . . . . ?
N7 C26 C27 N8 5.5(3) . . . . ?
N8 C27 C28 C29 -1.0(2) . . . . ?
C26 C27 C28 C29 172.22(18) . . . . ?
C27 C28 C29 C30 1.2(2) . . . . ?
C27 N8 C30 C29 0.4(2) . . . . ?
P1 N8 C30 C29 154.18(15) . . . . ?
C27 N8 C30 C31 173.79(17) . . . . ?
P1 N8 C30 C31 -32.5(3) . . . . ?
C28 C29 C30 N8 -1.0(2) . . . . ?
C28 C29 C30 C31 -173.56(19) . . . . ?
N8 C30 C31 C32 35.9(2) . . . . ?
C29 C30 C31 C32 -152.3(2) . . . . ?
N8 C30 C31 C45 158.24(17) . . . . ?
C29 C30 C31 C45 -30.0(3) . . . . ?
N8 C30 C31 C43 -80.7(2) . . . . ?
C29 C30 C31 C43 91.1(2) . . . . ?
C1 N1 C32 C33 -1.7(2) . . . . ?
P1 N1 C32 C33 -176.56(15) . . . . ?
C1 N1 C32 C31 -178.76(17) . . . . ?
P1 N1 C32 C31 6.4(3) . . . . ?
C30 C31 C32 C33 159.4(2) . . . . ?
C45 C31 C32 C33 36.6(3) . . . . ?
C43 C31 C32 C33 -82.9(2) . . . . ?
C30 C31 C32 N1 -24.2(3) . . . . ?
C45 C31 C32 N1 -146.98(18) . . . . ?
C43 C31 C32 N1 93.5(2) . . . . ?
N1 C32 C33 C34 1.3(2) . . . . ?
C31 C32 C33 C34 178.17(19) . . . . ?
N1 C1 C34 C33 -0.8(2) . . . . ?
C2 C1 C34 C33 175.6(2) . . . . ?
C32 C33 C34 C1 -0.3(3) . . . . ?
C13 C14 C37 C38 58.0(2) . . . . ?
C15 C14 C37 C38 -64.3(2) . . . . ?
C39 C14 C37 C38 177.14(19) . . . . ?
C13 C14 C39 C40 -64.2(2) . . . . ?
C15 C14 C39 C40 59.5(2) . . . . ?
C37 C14 C39 C40 178.18(18) . . . . ?
C30 C31 C43 C44 -64.4(2) . . . . ?
C32 C31 C43 C44 176.11(19) . . . . ?
C45 C31 C43 C44 56.9(2) . . . . ?
C30 C31 C45 C46 -63.1(2) . . . . ?
C32 C31 C45 C46 59.9(2) . . . . ?
C43 C31 C45 C46 177.02(18) . . . . ?
N1 P1 C47 C53 -33.66(18) . . . . ?
N8 P1 C47 C53 61.19(17) . . . . ?
Cu1 P1 C47 C53 166.95(14) . . . . ?
N1 P1 C47 C48 149.05(16) . . . . ?
N8 P1 C47 C48 -116.11(16) . . . . ?
Cu1 P1 C47 C48 -10.34(18) . . . . ?
C53 C47 C48 C50 -0.6(3) . . . . ?
P1 C47 C48 C50 176.76(16) . . . . ?
C47 C48 C50 C51 -0.1(3) . . . . ?
C48 C50 C51 C52 0.6(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C48 C47 C53 C52 0.8(3) . . . . ?
P1 C47 C53 C52 -176.52(17) . . . . ?
C51 C52 C53 C47 -0.4(3) . . . . ?
N5 P2 C54 C59 -32.96(18) . . . . ?
N4 P2 C54 C59 61.56(17) . . . . ?
Cu1 P2 C54 C59 168.62(14) . . . . ?
N6 P2 C54 C59 -108.45(17) . . . . ?
N5 P2 C54 C55 145.65(15) . . . . ?
N4 P2 C54 C55 -119.84(16) . . . . ?
Cu1 P2 C54 C55 -12.77(18) . . . . ?
N6 P2 C54 C55 70.16(16) . . . . ?
C59 C54 C55 C56 2.2(3) . . . . ?
P2 C54 C55 C56 -176.41(15) . . . . ?
C54 C55 C56 C57 -1.5(3) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C56 C57 C58 C59 1.6(3) . . . . ?
C57 C58 C59 C54 -0.8(3) . . . . ?
C55 C54 C59 C58 -1.0(3) . . . . ?
P2 C54 C59 C58 177.58(16) . . . . ?
O1A S1A C60A F1A -58.6(3) . . . . ?
O3A S1A C60A F1A 62.0(3) . . . . ?
O2A S1A C60A F1A -177.3(3) . . . . ?
O1A S1A C60A F2A 61.4(3) . . . . ?
O3A S1A C60A F2A -178.1(3) . . . . ?
O2A S1A C60A F2A -57.3(3) . . . . ?
O1A S1A C60A F3A 178.9(2) . . . . ?
O3A S1A C60A F3A -60.6(3) . . . . ?
O2A S1A C60A F3A 60.2(3) . . . . ?
O3B S1B C60B F1B 65.7(14) . . . . ?
O1B S1B C60B F1B -174.7(13) . . . . ?
O2B S1B C60B F1B -54.5(14) . . . . ?
O3B S1B C60B F3B -55.4(14) . . . . ?
O1B S1B C60B F3B 64.2(13) . . . . ?
O2B S1B C60B F3B -175.6(14) . . . . ?
O3B S1B C60B F2B -174.2(14) . . . . ?
O1B S1B C60B F2B -54.6(13) . . . . ?
O2B S1B C60B F2B 65.6(14) . . . . ?
C64A O4A C61A C62A 34.4(4) . . . . ?
O4A C61A C62A C63A -13.4(4) . . . . ?
C61A C62A C63A C64A -10.6(3) . . . . ?
C61A O4A C64A C63A -42.1(4) . . . . ?
C62A C63A C64A O4A 31.9(3) . . . . ?
C64B O4B C61B C62B -40(3) . . . . ?
O4B C61B C62B C63B 12(4) . . . . ?
C61B C62B C63B C64B 18(4) . . . . ?
C61B O4B C64B C63B 52(2) . . . . ?
C62B C63B C64B O4B -43(3) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_is_pk009
_database_code_depnum_ccdc_archive 'CCDC 2226461'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H76 N10 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H80 Cl4 N10 P2'
_chemical_formula_weight         1145.08

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_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                   12.004(5)
_cell_length_b                   14.462(6)
_cell_length_c                   19.647(9)
_cell_angle_alpha                75.746(19)
_cell_angle_beta                 84.619(19)
_cell_angle_gamma                66.815(12)
_cell_volume                     3039(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.294
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612639
_exptl_absorpt_correction_T_max  0.745980
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23243
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23243
_reflns_number_gt                14852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component twin.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+2.2585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23243
_refine_ls_number_parameters     817
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1 P 0.41841(7) 0.37819(6) 0.34803(4) 0.01923(18) Uani 1 1 d . . . . .
P2 P 0.69030(6) 0.36917(6) 0.18946(4) 0.01463(16) Uani 1 1 d . . . . .
N1 N 0.3707(2) 0.45524(19) 0.41034(12) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.3038(2) 0.46481(19) 0.28660(12) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.3325(2) 0.30368(19) 0.16529(12) 0.0190(5) Uani 1 1 d . . . . .
N4 N 0.5742(2) 0.27931(18) 0.11174(12) 0.0167(5) Uani 1 1 d . . . . .
N5 N 0.6763(2) 0.43829(17) 0.10055(11) 0.0151(5) Uani 1 1 d . . . . .
N6 N 0.7268(2) 0.45972(17) 0.21970(11) 0.0150(5) Uani 1 1 d . . . . .
N7 N 0.8398(2) 0.31652(19) 0.39563(12) 0.0197(5) Uani 1 1 d . . . . .
N8 N 0.6171(2) 0.29648(19) 0.45605(12) 0.0201(5) Uani 1 1 d . . . . .
N9 N 0.3678(2) 0.2845(2) 0.38125(13) 0.0247(6) Uani 1 1 d . . . . .
N10 N 0.8266(2) 0.27408(18) 0.19052(12) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.4194(3) 0.4174(2) 0.47886(15) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.3411(3) 0.4752(3) 0.52192(16) 0.0254(7) Uani 1 1 d . . . . .
H2 H 0.3518 0.4660 0.5708 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2423(3) 0.5502(3) 0.48100(16) 0.0262(7) Uani 1 1 d . . . . .
H3 H 0.1741 0.6008 0.4973 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2613(3) 0.5380(2) 0.41340(16) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.1946(3) 0.6110(3) 0.34771(16) 0.0274(7) Uani 1 1 d . . . . .
C6 C 0.2060(3) 0.5552(2) 0.29057(16) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.1323(3) 0.5831(2) 0.23323(16) 0.0279(7) Uani 1 1 d . . . . .
H7 H 0.0592 0.6424 0.2227 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1842(3) 0.5085(2) 0.19302(16) 0.0237(7) Uani 1 1 d . . . . .
H8 H 0.1522 0.5082 0.1507 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2894(2) 0.4361(2) 0.22579(14) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.3708(3) 0.3425(2) 0.20588(14) 0.0187(6) Uani 1 1 d . . . . .
H10 H 0.4520 0.3099 0.2226 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4126(2) 0.2149(2) 0.14247(14) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.3683(3) 0.1387(2) 0.14325(16) 0.0239(7) Uani 1 1 d . . . . .
H12 H 0.2886 0.1487 0.1601 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4354(3) 0.0492(2) 0.12055(17) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.5512(3) 0.0361(2) 0.09269(16) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.5939(3) 0.1139(2) 0.08923(15) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.6717 0.1059 0.0696 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5272(2) 0.2031(2) 0.11341(14) 0.0175(6) Uani 1 1 d . . . . .
C17 C 0.6158(2) 0.3163(2) 0.05425(15) 0.0180(6) Uani 1 1 d . . . . .
H17 H 0.6172 0.2891 0.0146 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6606(2) 0.3970(2) 0.04609(14) 0.0170(6) Uani 1 1 d . . . . .
C19 C 0.6782(3) 0.4574(2) -0.01676(15) 0.0213(6) Uani 1 1 d . . . . .
H19 H 0.6742 0.4466 -0.0621 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7029(3) 0.5374(2) -0.00256(15) 0.0212(6) Uani 1 1 d . . . . .
H20 H 0.7186 0.5904 -0.0363 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7006(2) 0.5258(2) 0.06906(14) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.7042(3) 0.6004(2) 0.10938(15) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.7391(2) 0.5505(2) 0.18484(15) 0.0176(6) Uani 1 1 d . . . . .
C24 C 0.7829(3) 0.5854(2) 0.23158(16) 0.0251(7) Uani 1 1 d . . . . .
H24 H 0.7986 0.6468 0.2214 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8001(3) 0.5146(2) 0.29647(15) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.8303 0.5191 0.3380 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7656(2) 0.4374(2) 0.28933(14) 0.0180(6) Uani 1 1 d . . . . .
C27 C 0.7695(2) 0.3465(2) 0.34272(14) 0.0176(6) Uani 1 1 d . . . . .
H27 H 0.7208 0.3100 0.3384 0.021 Uiso 1 1 calc R U . . .
C28 C 0.8378(3) 0.2360(2) 0.45316(14) 0.0188(6) Uani 1 1 d . . . . .
C29 C 0.9486(3) 0.1715(2) 0.48697(15) 0.0206(6) Uani 1 1 d . . . . .
H29 H 1.0200 0.1806 0.4673 0.025 Uiso 1 1 calc R U . . .
C30 C 0.9595(3) 0.0953(2) 0.54766(15) 0.0226(6) Uani 1 1 d . . . . .
C31 C 0.8541(3) 0.0820(2) 0.57717(15) 0.0236(7) Uani 1 1 d . . . . .
C32 C 0.7428(3) 0.1483(2) 0.54516(15) 0.0231(7) Uani 1 1 d . . . . .
H32 H 0.6713 0.1401 0.5655 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7321(3) 0.2258(2) 0.48478(14) 0.0194(6) Uani 1 1 d . . . . .
C34 C 0.5386(3) 0.3403(2) 0.49854(15) 0.0220(6) Uani 1 1 d . . . . .
H34 H 0.5603 0.3205 0.5468 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2573(4) 0.6920(3) 0.32341(19) 0.0416(9) Uani 1 1 d . . . . .
H35A H 0.2543 0.7237 0.3631 0.050 Uiso 1 1 calc R U . . .
H35B H 0.3437 0.6536 0.3141 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2051(4) 0.7777(3) 0.2597(2) 0.0583(12) Uani 1 1 d . . . . .
H36A H 0.2544 0.8197 0.2482 0.087 Uiso 1 1 calc R U . . .
H36B H 0.1219 0.8212 0.2695 0.087 Uiso 1 1 calc R U . . .
H36C H 0.2051 0.7481 0.2199 0.087 Uiso 1 1 calc R U . . .
C37 C 0.0600(3) 0.6667(3) 0.3641(2) 0.0408(10) Uani 1 1 d . . . . .
H37A H 0.0542 0.7071 0.3992 0.049 Uiso 1 1 calc R U . . .
H37B H 0.0190 0.7161 0.3207 0.049 Uiso 1 1 calc R U . . .
C38 C -0.0068(3) 0.5957(4) 0.3917(2) 0.0545(12) Uani 1 1 d . . . . .
H38A H -0.0928 0.6371 0.3974 0.082 Uiso 1 1 calc R U . . .
H38B H 0.0276 0.5513 0.4372 0.082 Uiso 1 1 calc R U . . .
H38C H 0.0015 0.5529 0.3585 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3834(3) -0.0327(3) 0.1262(2) 0.0410(9) Uani 1 1 d . . . . .
H39A H 0.3901 -0.0509 0.0807 0.061 Uiso 1 1 calc R U . . .
H39B H 0.2979 -0.0057 0.1397 0.061 Uiso 1 1 calc R U . . .
H39C H 0.4286 -0.0943 0.1617 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6304(3) -0.0610(3) 0.0694(2) 0.0351(8) Uani 1 1 d . . . . .
H40A H 0.5851 -0.0748 0.0368 0.053 Uiso 1 1 calc R U . . .
H40B H 0.6553 -0.1192 0.1104 0.053 Uiso 1 1 calc R U . . .
H40C H 0.7024 -0.0522 0.0458 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7934(3) 0.6511(2) 0.07417(16) 0.0250(7) Uani 1 1 d . . . . .
H41A H 0.7672 0.6863 0.0250 0.030 Uiso 1 1 calc R U . . .
H41B H 0.7890 0.7043 0.0989 0.030 Uiso 1 1 calc R U . . .
C42 C 0.9243(3) 0.5754(3) 0.07419(17) 0.0304(8) Uani 1 1 d . . . . .
H42A H 0.9306 0.5249 0.0472 0.046 Uiso 1 1 calc R U . . .
H42B H 0.9510 0.5394 0.1226 0.046 Uiso 1 1 calc R U . . .
H42C H 0.9758 0.6132 0.0528 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5755(3) 0.6878(2) 0.10615(18) 0.0279(7) Uani 1 1 d . . . . .
H43A H 0.5791 0.7405 0.1289 0.033 Uiso 1 1 calc R U . . .
H43B H 0.5535 0.7215 0.0562 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4759(3) 0.6530(3) 0.1407(2) 0.0358(8) Uani 1 1 d . . . . .
H44A H 0.3983 0.7124 0.1349 0.054 Uiso 1 1 calc R U . . .
H44B H 0.4939 0.6232 0.1908 0.054 Uiso 1 1 calc R U . . .
H44C H 0.4711 0.6007 0.1187 0.054 Uiso 1 1 calc R U . . .
C45 C 1.0816(3) 0.0314(2) 0.58209(17) 0.0296(7) Uani 1 1 d . . . . .
H45A H 1.0996 -0.0420 0.5865 0.044 Uiso 1 1 calc R U . . .
H45B H 1.0808 0.0445 0.6288 0.044 Uiso 1 1 calc R U . . .
H45C H 1.1440 0.0503 0.5533 0.044 Uiso 1 1 calc R U . . .
C46 C 0.8598(3) -0.0003(3) 0.64309(16) 0.0316(8) Uani 1 1 d . . . . .
H46A H 0.7778 0.0025 0.6560 0.047 Uiso 1 1 calc R U . . .
H46B H 0.8950 0.0118 0.6815 0.047 Uiso 1 1 calc R U . . .
H46C H 0.9102 -0.0686 0.6345 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9349(2) 0.2990(2) 0.16560(15) 0.0215(6) Uani 1 1 d . . . . .
H47 H 0.9078 0.3753 0.1603 0.026 Uiso 1 1 calc R U . . .
C48 C 0.9799(3) 0.2793(3) 0.09345(17) 0.0354(8) Uani 1 1 d . . . . .
H48A H 0.9132 0.3165 0.0595 0.053 Uiso 1 1 calc R U . . .
H48B H 1.0095 0.2051 0.0956 0.053 Uiso 1 1 calc R U . . .
H48C H 1.0458 0.3036 0.0788 0.053 Uiso 1 1 calc R U . . .
C49 C 1.0375(3) 0.2492(3) 0.22004(16) 0.0293(7) Uani 1 1 d . . . . .
H49A H 1.0732 0.1743 0.2242 0.044 Uiso 1 1 calc R U . . .
H49B H 1.0051 0.2636 0.2656 0.044 Uiso 1 1 calc R U . . .
H49C H 1.0999 0.2778 0.2051 0.044 Uiso 1 1 calc R U . . .
C50 C 0.8459(3) 0.1663(2) 0.22900(16) 0.0238(7) Uani 1 1 d . . . . .
H50 H 0.9041 0.1471 0.2681 0.029 Uiso 1 1 calc R U . . .
C51 C 0.9029(3) 0.0898(3) 0.1827(2) 0.0478(10) Uani 1 1 d . . . . .
H51A H 0.8534 0.1118 0.1404 0.072 Uiso 1 1 calc R U . . .
H51B H 0.9075 0.0212 0.2085 0.072 Uiso 1 1 calc R U . . .
H51C H 0.9847 0.0871 0.1693 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7314(3) 0.1536(2) 0.26172(16) 0.0262(7) Uani 1 1 d . . . . .
H52A H 0.6717 0.1727 0.2248 0.039 Uiso 1 1 calc R U . . .
H52B H 0.6978 0.1984 0.2949 0.039 Uiso 1 1 calc R U . . .
H52C H 0.7509 0.0814 0.2866 0.039 Uiso 1 1 calc R U . . .
C53A C 0.2485(14) 0.3016(11) 0.4164(8) 0.038(4) Uani 0.561(9) 1 d D . P A 1
H53A H 0.2225 0.3714 0.4268 0.046 Uiso 0.561(9) 1 calc R U P A 1
C54A C 0.2520(9) 0.2283(9) 0.4885(4) 0.051(2) Uani 0.561(9) 1 d D . P A 1
H54A H 0.2696 0.1588 0.4822 0.076 Uiso 0.561(9) 1 calc R U P A 1
H54B H 0.1733 0.2534 0.5116 0.076 Uiso 0.561(9) 1 calc R U P A 1
H54C H 0.3153 0.2261 0.5177 0.076 Uiso 0.561(9) 1 calc R U P A 1
C55A C 0.1476(6) 0.3112(7) 0.3699(5) 0.044(2) Uani 0.561(9) 1 d D . P A 1
H55A H 0.1516 0.3542 0.3233 0.066 Uiso 0.561(9) 1 calc R U P A 1
H55B H 0.0688 0.3432 0.3911 0.066 Uiso 0.561(9) 1 calc R U P A 1
H55C H 0.1577 0.2424 0.3653 0.066 Uiso 0.561(9) 1 calc R U P A 1
C53B C 0.2359(18) 0.3121(16) 0.3940(8) 0.032(4) Uani 0.439(9) 1 d D . P A 2
H53B H 0.1934 0.3856 0.3685 0.039 Uiso 0.439(9) 1 calc R U P A 2
C54B C 0.1914(13) 0.2456(13) 0.3622(5) 0.060(4) Uani 0.439(9) 1 d D . P A 2
H54D H 0.1027 0.2714 0.3643 0.090 Uiso 0.439(9) 1 calc R U P A 2
H54E H 0.2256 0.1737 0.3889 0.090 Uiso 0.439(9) 1 calc R U P A 2
H54F H 0.2175 0.2494 0.3132 0.090 Uiso 0.439(9) 1 calc R U P A 2
C55B C 0.2010(9) 0.3051(10) 0.4709(5) 0.039(3) Uani 0.439(9) 1 d D . P A 2
H55D H 0.1127 0.3367 0.4748 0.059 Uiso 0.439(9) 1 calc R U P A 2
H55E H 0.2379 0.3417 0.4913 0.059 Uiso 0.439(9) 1 calc R U P A 2
H55F H 0.2300 0.2324 0.4961 0.059 Uiso 0.439(9) 1 calc R U P A 2
C57A C 0.4446(11) 0.1762(8) 0.3741(6) 0.054(3) Uani 0.561(9) 1 d . . P A 1
H57A H 0.5023 0.1902 0.3368 0.065 Uiso 0.561(9) 1 calc R U P A 1
C58A C 0.3903(10) 0.1246(6) 0.3401(4) 0.051(2) Uani 0.561(9) 1 d . . P A 1
H58A H 0.3409 0.1743 0.3001 0.076 Uiso 0.561(9) 1 calc R U P A 1
H58B H 0.3391 0.0971 0.3738 0.076 Uiso 0.561(9) 1 calc R U P A 1
H58C H 0.4546 0.0678 0.3236 0.076 Uiso 0.561(9) 1 calc R U P A 1
C59A C 0.5314(7) 0.1096(5) 0.4336(5) 0.041(2) Uani 0.561(9) 1 d . . P A 1
H59A H 0.4863 0.0891 0.4747 0.061 Uiso 0.561(9) 1 calc R U P A 1
H59B H 0.5749 0.1484 0.4453 0.061 Uiso 0.561(9) 1 calc R U P A 1
H59C H 0.5896 0.0477 0.4194 0.061 Uiso 0.561(9) 1 calc R U P A 1
C57B C 0.4693(10) 0.1843(9) 0.3952(6) 0.029(3) Uani 0.439(9) 1 d . . P A 2
H57B H 0.5446 0.1989 0.3843 0.035 Uiso 0.439(9) 1 calc R U P A 2
C58B C 0.4751(12) 0.1328(9) 0.4750(6) 0.055(3) Uani 0.439(9) 1 d . . P A 2
H58D H 0.4070 0.1108 0.4875 0.082 Uiso 0.439(9) 1 calc R U P A 2
H58E H 0.4705 0.1827 0.5022 0.082 Uiso 0.439(9) 1 calc R U P A 2
H58F H 0.5516 0.0726 0.4857 0.082 Uiso 0.439(9) 1 calc R U P A 2
C59B C 0.4745(13) 0.1104(8) 0.3511(6) 0.055(3) Uani 0.439(9) 1 d . . P A 2
H59D H 0.4625 0.1469 0.3015 0.082 Uiso 0.439(9) 1 calc R U P A 2
H59E H 0.4105 0.0836 0.3661 0.082 Uiso 0.439(9) 1 calc R U P A 2
H59F H 0.5537 0.0529 0.3571 0.082 Uiso 0.439(9) 1 calc R U P A 2
C60A C -0.3783(12) 0.8900(11) 0.2675(7) 0.103(3) Uani 0.448(3) 1 d D U P B 1
H60A H -0.4115 0.9615 0.2744 0.124 Uiso 0.448(3) 1 calc R U P B 1
H60B H -0.4078 0.8936 0.2212 0.124 Uiso 0.448(3) 1 calc R U P B 1
Cl1A Cl -0.4426(6) 0.8244(5) 0.3270(3) 0.1256(17) Uani 0.448(3) 1 d D U P B 1
Cl2A Cl -0.2273(4) 0.8540(2) 0.2611(3) 0.0953(14) Uani 0.448(3) 1 d D U P B 1
C60B C -0.3549(14) 0.7948(16) 0.3420(11) 0.094(3) Uiso 0.298(3) 1 d D U P C 2
H60C H -0.3121 0.7227 0.3370 0.113 Uiso 0.298(3) 1 calc R U P C 2
H60D H -0.3607 0.7921 0.3930 0.113 Uiso 0.298(3) 1 calc R U P C 2
Cl1B Cl -0.2622(6) 0.8571(5) 0.3087(4) 0.0927(18) Uiso 0.298(3) 1 d D U P C 2
Cl2B Cl -0.4976(6) 0.8336(6) 0.3131(3) 0.0765(17) Uiso 0.298(3) 1 d D U P C 2
C60C C -0.3538(18) 0.7825(19) 0.3237(12) 0.092(4) Uiso 0.254(3) 1 d D U P D 3
H60E H -0.2941 0.7121 0.3231 0.110 Uiso 0.254(3) 1 calc R U P D 3
H60F H -0.3562 0.7907 0.3724 0.110 Uiso 0.254(3) 1 calc R U P D 3
Cl1C Cl -0.2987(8) 0.8670(6) 0.2725(4) 0.086(2) Uiso 0.254(3) 1 d D U P D 3
Cl2C Cl -0.4909(6) 0.7867(6) 0.3062(3) 0.0752(18) Uiso 0.254(3) 1 d D U P D 3
C61A C 1.1126(14) -0.2144(11) 0.0700(10) 0.070(3) Uani 0.51(2) 1 d D U P E 1
H61A H 1.1600 -0.2706 0.1089 0.084 Uiso 0.51(2) 1 calc R U P E 1
H61B H 1.1283 -0.2408 0.0267 0.084 Uiso 0.51(2) 1 calc R U P E 1
Cl3A Cl 0.9592(5) -0.1722(6) 0.0896(7) 0.0726(18) Uani 0.51(2) 1 d D U P E 1
Cl4A Cl 1.1534(8) -0.1097(8) 0.0583(4) 0.105(3) Uani 0.51(2) 1 d D U P E 1
C61B C 1.0788(16) -0.1810(14) 0.0646(10) 0.074(3) Uani 0.49(2) 1 d D U P E 2
H61C H 1.0533 -0.1743 0.0165 0.089 Uiso 0.49(2) 1 calc R U P E 2
H61D H 1.1344 -0.2536 0.0820 0.089 Uiso 0.49(2) 1 calc R U P E 2
Cl3B Cl 1.1591(6) -0.1007(6) 0.0599(3) 0.0550(15) Uani 0.49(2) 1 d D U P E 2
Cl4B Cl 0.9501(5) -0.1548(5) 0.1186(7) 0.0706(18) Uani 0.49(2) 1 d D U P E 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1 N9 1.664(3) . ?
P1 N1 1.762(2) . ?
P1 N2 1.769(2) . ?
P2 N10 1.670(2) . ?
P2 N5 1.773(2) . ?
P2 N6 1.773(2) . ?
N1 C4 1.394(4) . ?
N1 C1 1.410(4) . ?
N2 C6 1.385(4) . ?
N2 C9 1.403(3) . ?
N3 C10 1.287(4) . ?
N3 C11 1.416(4) . ?
N4 C17 1.272(4) . ?
N4 C16 1.416(3) . ?
N5 C21 1.392(3) . ?
N5 C18 1.406(3) . ?
N6 C23 1.380(4) . ?
N6 C26 1.406(3) . ?
N7 C27 1.278(3) . ?
N7 C28 1.415(4) . ?
N8 C34 1.277(4) . ?
N8 C33 1.421(4) . ?
N9 C57B 1.462(12) . ?
N9 C53B 1.486(19) . ?
N9 C53A 1.486(16) . ?
N9 C57A 1.507(11) . ?
N10 C50 1.490(4) . ?
N10 C47 1.492(4) . ?
C1 C2 1.371(4) . ?
C1 C34 1.440(4) . ?
C2 C3 1.402(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(4) . ?
C5 C6 1.503(4) . ?
C5 C37 1.539(4) . ?
C5 C35 1.586(5) . ?
C6 C7 1.378(4) . ?
C7 C8 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.445(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(4) . ?
C11 C16 1.400(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 C39 1.520(4) . ?
C14 C15 1.395(4) . ?
C14 C40 1.506(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.437(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.503(4) . ?
C22 C23 1.499(4) . ?
C22 C41 1.546(4) . ?
C22 C43 1.559(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.453(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(4) . ?
C28 C33 1.405(4) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(4) . ?
C30 C45 1.508(4) . ?
C31 C32 1.397(4) . ?
C31 C46 1.514(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.506(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.511(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.521(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.516(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.522(4) . ?
C47 C49 1.532(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.517(5) . ?
C50 C52 1.521(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53A C55A 1.528(13) . ?
C53A C54A 1.539(12) . ?
C53A H53A 1.0000 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B C55B 1.517(15) . ?
C53B C54B 1.537(14) . ?
C53B H53B 1.0000 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C57A C58A 1.463(10) . ?
C57A C59A 1.504(11) . ?
C57A H57A 1.0000 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C57B C59B 1.513(13) . ?
C57B C58B 1.557(14) . ?
C57B H57B 1.0000 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A Cl1A 1.649(11) . ?
C60A Cl2A 1.679(12) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60B Cl2B 1.685(13) . ?
C60B Cl1B 1.685(12) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60C Cl2C 1.686(13) . ?
C60C Cl1C 1.689(13) . ?
C60C H60E 0.9900 . ?
C60C H60F 0.9900 . ?
C61A Cl4A 1.725(15) . ?
C61A Cl3A 1.735(14) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61B Cl4B 1.757(15) . ?
C61B Cl3B 1.760(15) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 P1 N1 102.95(13) . . ?
N9 P1 N2 102.30(12) . . ?
N1 P1 N2 94.16(11) . . ?
N10 P2 N5 102.15(12) . . ?
N10 P2 N6 101.06(12) . . ?
N5 P2 N6 93.92(11) . . ?
C4 N1 C1 106.5(2) . . ?
C4 N1 P1 128.74(19) . . ?
C1 N1 P1 121.1(2) . . ?
C6 N2 C9 107.7(2) . . ?
C6 N2 P1 131.7(2) . . ?
C9 N2 P1 119.67(19) . . ?
C10 N3 C11 120.2(2) . . ?
C17 N4 C16 119.0(2) . . ?
C21 N5 C18 107.0(2) . . ?
C21 N5 P2 130.19(18) . . ?
C18 N5 P2 121.70(19) . . ?
C23 N6 C26 107.5(2) . . ?
C23 N6 P2 131.77(19) . . ?
C26 N6 P2 120.23(18) . . ?
C27 N7 C28 121.5(2) . . ?
C34 N8 C33 116.8(2) . . ?
C57B N9 C53B 130.7(8) . . ?
C53A N9 C57A 117.3(8) . . ?
C57B N9 P1 110.1(4) . . ?
C53B N9 P1 119.2(7) . . ?
C53A N9 P1 123.7(6) . . ?
C57A N9 P1 119.0(5) . . ?
C50 N10 C47 118.5(2) . . ?
C50 N10 P2 120.45(19) . . ?
C47 N10 P2 119.97(19) . . ?
C2 C1 N1 108.6(3) . . ?
C2 C1 C34 125.3(3) . . ?
N1 C1 C34 125.6(3) . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C4 N1 109.0(3) . . ?
C3 C4 C5 128.2(3) . . ?
N1 C4 C5 121.7(3) . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 C37 109.9(2) . . ?
C4 C5 C37 110.2(3) . . ?
C6 C5 C35 109.5(3) . . ?
C4 C5 C35 105.5(2) . . ?
C37 C5 C35 110.1(3) . . ?
C7 C6 N2 108.3(3) . . ?
C7 C6 C5 129.3(3) . . ?
N2 C6 C5 122.3(3) . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 N2 108.1(2) . . ?
C8 C9 C10 128.1(3) . . ?
N2 C9 C10 123.8(2) . . ?
N3 C10 C9 119.5(3) . . ?
N3 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 N3 116.7(2) . . ?
C16 C11 N3 124.6(2) . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 C39 120.0(3) . . ?
C14 C13 C39 121.2(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C40 120.2(3) . . ?
C13 C14 C40 121.4(3) . . ?
C14 C15 C16 122.7(3) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 118.7(3) . . ?
C15 C16 N4 121.7(2) . . ?
C11 C16 N4 119.6(2) . . ?
N4 C17 C18 123.4(3) . . ?
N4 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 N5 107.9(2) . . ?
C19 C18 C17 125.9(2) . . ?
N5 C18 C17 125.6(2) . . ?
C18 C19 C20 108.4(3) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
C20 C21 N5 109.0(2) . . ?
C20 C21 C22 127.6(3) . . ?
N5 C21 C22 122.8(2) . . ?
C23 C22 C21 112.7(2) . . ?
C23 C22 C41 109.6(2) . . ?
C21 C22 C41 109.9(2) . . ?
C23 C22 C43 108.7(2) . . ?
C21 C22 C43 108.1(2) . . ?
C41 C22 C43 107.6(2) . . ?
C24 C23 N6 108.5(3) . . ?
C24 C23 C22 128.3(3) . . ?
N6 C23 C22 123.2(2) . . ?
C23 C24 C25 108.1(3) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
C26 C25 C24 107.8(3) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
C25 C26 N6 108.1(2) . . ?
C25 C26 C27 127.3(3) . . ?
N6 C26 C27 124.6(2) . . ?
N7 C27 C26 118.8(3) . . ?
N7 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C33 117.8(3) . . ?
C29 C28 N7 116.7(3) . . ?
C33 C28 N7 124.7(3) . . ?
C30 C29 C28 123.4(3) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 C45 120.1(3) . . ?
C31 C30 C45 121.3(3) . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C46 120.4(3) . . ?
C30 C31 C46 121.1(3) . . ?
C33 C32 C31 122.9(3) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C28 118.8(3) . . ?
C32 C33 N8 121.7(3) . . ?
C28 C33 N8 119.5(3) . . ?
N8 C34 C1 124.9(3) . . ?
N8 C34 H34 117.5 . . ?
C1 C34 H34 117.5 . . ?
C36 C35 C5 117.1(3) . . ?
C36 C35 H35A 108.0 . . ?
C5 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C5 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C5 114.5(3) . . ?
C38 C37 H37A 108.6 . . ?
C5 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C5 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C39 H39A 109.5 . . ?
C13 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C13 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C40 H40A 109.5 . . ?
C14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C22 114.0(3) . . ?
C42 C41 H41A 108.7 . . ?
C22 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C22 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C22 115.2(3) . . ?
C44 C43 H43A 108.5 . . ?
C22 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C22 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C45 H45A 109.5 . . ?
C30 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C30 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C46 H46A 109.5 . . ?
C31 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C31 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N10 C47 C48 114.3(3) . . ?
N10 C47 C49 112.6(2) . . ?
C48 C47 C49 111.9(3) . . ?
N10 C47 H47 105.7 . . ?
C48 C47 H47 105.7 . . ?
C49 C47 H47 105.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N10 C50 C51 112.0(3) . . ?
N10 C50 C52 113.8(2) . . ?
C51 C50 C52 108.9(3) . . ?
N10 C50 H50 107.3 . . ?
C51 C50 H50 107.3 . . ?
C52 C50 H50 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53A C55A 114.9(11) . . ?
N9 C53A C54A 115.2(10) . . ?
C55A C53A C54A 111.5(7) . . ?
N9 C53A H53A 104.6 . . ?
C55A C53A H53A 104.6 . . ?
C54A C53A H53A 104.6 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N9 C53B C55B 113.7(12) . . ?
N9 C53B C54B 110.0(14) . . ?
C55B C53B C54B 111.0(9) . . ?
N9 C53B H53B 107.3 . . ?
C55B C53B H53B 107.3 . . ?
C54B C53B H53B 107.3 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C58A C57A C59A 116.8(8) . . ?
C58A C57A N9 117.8(7) . . ?
C59A C57A N9 115.8(7) . . ?
C58A C57A H57A 100.4 . . ?
C59A C57A H57A 100.4 . . ?
N9 C57A H57A 100.4 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
N9 C57B C59B 116.3(9) . . ?
N9 C57B C58B 109.7(9) . . ?
C59B C57B C58B 111.4(9) . . ?
N9 C57B H57B 106.3 . . ?
C59B C57B H57B 106.3 . . ?
C58B C57B H57B 106.3 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
Cl1A C60A Cl2A 122.4(8) . . ?
Cl1A C60A H60A 106.7 . . ?
Cl2A C60A H60A 106.7 . . ?
Cl1A C60A H60B 106.7 . . ?
Cl2A C60A H60B 106.7 . . ?
H60A C60A H60B 106.6 . . ?
Cl2B C60B Cl1B 123.4(10) . . ?
Cl2B C60B H60C 106.5 . . ?
Cl1B C60B H60C 106.5 . . ?
Cl2B C60B H60D 106.5 . . ?
Cl1B C60B H60D 106.5 . . ?
H60C C60B H60D 106.5 . . ?
Cl2C C60C Cl1C 120.1(11) . . ?
Cl2C C60C H60E 107.3 . . ?
Cl1C C60C H60E 107.3 . . ?
Cl2C C60C H60F 107.3 . . ?
Cl1C C60C H60F 107.3 . . ?
H60E C60C H60F 106.9 . . ?
Cl4A C61A Cl3A 107.1(7) . . ?
Cl4A C61A H61A 110.3 . . ?
Cl3A C61A H61A 110.3 . . ?
Cl4A C61A H61B 110.3 . . ?
Cl3A C61A H61B 110.3 . . ?
H61A C61A H61B 108.5 . . ?
Cl4B C61B Cl3B 115.0(7) . . ?
Cl4B C61B H61C 108.5 . . ?
Cl3B C61B H61C 108.5 . . ?
Cl4B C61B H61D 108.5 . . ?
Cl3B C61B H61D 108.5 . . ?
H61C C61B H61D 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 P1 N1 C4 -88.6(3) . . . . ?
N2 P1 N1 C4 15.0(3) . . . . ?
N9 P1 N1 C1 66.6(2) . . . . ?
N2 P1 N1 C1 170.3(2) . . . . ?
N9 P1 N2 C6 98.9(3) . . . . ?
N1 P1 N2 C6 -5.3(3) . . . . ?
N9 P1 N2 C9 -68.9(2) . . . . ?
N1 P1 N2 C9 -173.1(2) . . . . ?
N10 P2 N5 C21 -96.0(3) . . . . ?
N6 P2 N5 C21 6.2(3) . . . . ?
N10 P2 N5 C18 70.2(2) . . . . ?
N6 P2 N5 C18 172.4(2) . . . . ?
N10 P2 N6 C23 103.2(3) . . . . ?
N5 P2 N6 C23 0.0(3) . . . . ?
N10 P2 N6 C26 -68.0(2) . . . . ?
N5 P2 N6 C26 -171.2(2) . . . . ?
N1 P1 N9 C57B -119.3(5) . . . . ?
N2 P1 N9 C57B 143.4(5) . . . . ?
N1 P1 N9 C53B 58.8(7) . . . . ?
N2 P1 N9 C53B -38.4(7) . . . . ?
N1 P1 N9 C53A 39.2(7) . . . . ?
N2 P1 N9 C53A -58.0(7) . . . . ?
N1 P1 N9 C57A -142.5(5) . . . . ?
N2 P1 N9 C57A 120.2(5) . . . . ?
N5 P2 N10 C50 -137.2(2) . . . . ?
N6 P2 N10 C50 126.3(2) . . . . ?
N5 P2 N10 C47 55.1(2) . . . . ?
N6 P2 N10 C47 -41.5(2) . . . . ?
C4 N1 C1 C2 0.5(3) . . . . ?
P1 N1 C1 C2 -159.5(2) . . . . ?
C4 N1 C1 C34 -171.9(3) . . . . ?
P1 N1 C1 C34 28.0(4) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C34 C1 C2 C3 172.3(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 N1 0.6(4) . . . . ?
C2 C3 C4 C5 -167.2(3) . . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
P1 N1 C4 C3 157.3(2) . . . . ?
C1 N1 C4 C5 168.1(3) . . . . ?
P1 N1 C4 C5 -33.9(4) . . . . ?
C3 C4 C5 C6 -157.3(3) . . . . ?
N1 C4 C5 C6 36.3(4) . . . . ?
C3 C4 C5 C37 -34.9(4) . . . . ?
N1 C4 C5 C37 158.6(3) . . . . ?
C3 C4 C5 C35 83.9(4) . . . . ?
N1 C4 C5 C35 -82.5(3) . . . . ?
C9 N2 C6 C7 -0.5(3) . . . . ?
P1 N2 C6 C7 -169.3(2) . . . . ?
C9 N2 C6 C5 -177.2(3) . . . . ?
P1 N2 C6 C5 14.0(5) . . . . ?
C4 C5 C6 C7 157.4(3) . . . . ?
C37 C5 C6 C7 34.9(5) . . . . ?
C35 C5 C6 C7 -86.2(4) . . . . ?
C4 C5 C6 N2 -26.6(4) . . . . ?
C37 C5 C6 N2 -149.2(3) . . . . ?
C35 C5 C6 N2 89.7(4) . . . . ?
N2 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C8 176.9(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 N2 0.1(3) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C6 N2 C9 C8 0.2(3) . . . . ?
P1 N2 C9 C8 170.7(2) . . . . ?
C6 N2 C9 C10 -176.8(3) . . . . ?
P1 N2 C9 C10 -6.3(4) . . . . ?
C11 N3 C10 C9 176.9(2) . . . . ?
C8 C9 C10 N3 -20.1(5) . . . . ?
N2 C9 C10 N3 156.3(3) . . . . ?
C10 N3 C11 C12 137.1(3) . . . . ?
C10 N3 C11 C16 -49.2(4) . . . . ?
C16 C11 C12 C13 4.1(4) . . . . ?
N3 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 -2.8(5) . . . . ?
C11 C12 C13 C39 177.1(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C39 C13 C14 C15 -179.8(3) . . . . ?
C12 C13 C14 C40 177.9(3) . . . . ?
C39 C13 C14 C40 -2.0(5) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C40 C14 C15 C16 -176.6(3) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C14 C15 C16 N4 177.6(3) . . . . ?
C12 C11 C16 C15 -2.6(4) . . . . ?
N3 C11 C16 C15 -176.2(3) . . . . ?
C12 C11 C16 N4 179.8(2) . . . . ?
N3 C11 C16 N4 6.2(4) . . . . ?
C17 N4 C16 C15 52.6(4) . . . . ?
C17 N4 C16 C11 -129.9(3) . . . . ?
C16 N4 C17 C18 177.2(2) . . . . ?
C21 N5 C18 C19 1.4(3) . . . . ?
P2 N5 C18 C19 -167.57(19) . . . . ?
C21 N5 C18 C17 -169.7(3) . . . . ?
P2 N5 C18 C17 21.3(4) . . . . ?
N4 C17 C18 C19 -162.8(3) . . . . ?
N4 C17 C18 N5 6.8(4) . . . . ?
N5 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 170.2(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 N5 0.8(3) . . . . ?
C19 C20 C21 C22 -170.6(3) . . . . ?
C18 N5 C21 C20 -1.4(3) . . . . ?
P2 N5 C21 C20 166.3(2) . . . . ?
C18 N5 C21 C22 170.5(2) . . . . ?
P2 N5 C21 C22 -21.8(4) . . . . ?
C20 C21 C22 C23 -162.0(3) . . . . ?
N5 C21 C22 C23 27.7(4) . . . . ?
C20 C21 C22 C41 -39.3(4) . . . . ?
N5 C21 C22 C41 150.4(3) . . . . ?
C20 C21 C22 C43 77.8(4) . . . . ?
N5 C21 C22 C43 -92.5(3) . . . . ?
C26 N6 C23 C24 -0.8(3) . . . . ?
P2 N6 C23 C24 -172.8(2) . . . . ?
C26 N6 C23 C22 -178.7(3) . . . . ?
P2 N6 C23 C22 9.3(4) . . . . ?
C21 C22 C23 C24 160.7(3) . . . . ?
C41 C22 C23 C24 37.9(4) . . . . ?
C43 C22 C23 C24 -79.5(4) . . . . ?
C21 C22 C23 N6 -21.8(4) . . . . ?
C41 C22 C23 N6 -144.6(3) . . . . ?
C43 C22 C23 N6 98.0(3) . . . . ?
N6 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C25 178.7(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 N6 0.1(3) . . . . ?
C24 C25 C26 C27 179.0(3) . . . . ?
C23 N6 C26 C25 0.4(3) . . . . ?
P2 N6 C26 C25 173.5(2) . . . . ?
C23 N6 C26 C27 -178.4(3) . . . . ?
P2 N6 C26 C27 -5.4(4) . . . . ?
C28 N7 C27 C26 172.7(3) . . . . ?
C25 C26 C27 N7 -20.7(4) . . . . ?
N6 C26 C27 N7 158.0(3) . . . . ?
C27 N7 C28 C29 146.0(3) . . . . ?
C27 N7 C28 C33 -43.9(4) . . . . ?
C33 C28 C29 C30 3.4(4) . . . . ?
N7 C28 C29 C30 174.1(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C28 C29 C30 C45 -178.0(3) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C45 C30 C31 C32 175.8(3) . . . . ?
C29 C30 C31 C46 179.6(3) . . . . ?
C45 C30 C31 C46 -2.7(4) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C46 C31 C32 C33 179.6(3) . . . . ?
C31 C32 C33 C28 2.1(4) . . . . ?
C31 C32 C33 N8 -175.7(3) . . . . ?
C29 C28 C33 C32 -4.2(4) . . . . ?
N7 C28 C33 C32 -174.1(3) . . . . ?
C29 C28 C33 N8 173.7(2) . . . . ?
N7 C28 C33 N8 3.8(4) . . . . ?
C34 N8 C33 C32 48.9(4) . . . . ?
C34 N8 C33 C28 -128.9(3) . . . . ?
C33 N8 C34 C1 177.0(3) . . . . ?
C2 C1 C34 N8 -170.3(3) . . . . ?
N1 C1 C34 N8 0.9(5) . . . . ?
C6 C5 C35 C36 62.2(4) . . . . ?
C4 C5 C35 C36 -177.7(3) . . . . ?
C37 C5 C35 C36 -58.7(4) . . . . ?
C6 C5 C37 C38 62.6(4) . . . . ?
C4 C5 C37 C38 -60.7(4) . . . . ?
C35 C5 C37 C38 -176.7(3) . . . . ?
C23 C22 C41 C42 61.0(3) . . . . ?
C21 C22 C41 C42 -63.5(3) . . . . ?
C43 C22 C41 C42 179.0(2) . . . . ?
C23 C22 C43 C44 -59.4(3) . . . . ?
C21 C22 C43 C44 63.3(3) . . . . ?
C41 C22 C43 C44 -178.0(3) . . . . ?
C50 N10 C47 C48 87.3(3) . . . . ?
P2 N10 C47 C48 -104.7(3) . . . . ?
C50 N10 C47 C49 -41.8(3) . . . . ?
P2 N10 C47 C49 126.1(2) . . . . ?
C47 N10 C50 C51 -65.0(3) . . . . ?
P2 N10 C50 C51 127.1(3) . . . . ?
C47 N10 C50 C52 170.9(2) . . . . ?
P2 N10 C50 C52 3.0(3) . . . . ?
C57A N9 C53A C55A -80.1(10) . . . . ?
P1 N9 C53A C55A 98.2(10) . . . . ?
C57A N9 C53A C54A 51.7(13) . . . . ?
P1 N9 C53A C54A -130.0(8) . . . . ?
C57B N9 C53B C55B 73.5(15) . . . . ?
P1 N9 C53B C55B -104.3(12) . . . . ?
C57B N9 C53B C54B -51.8(16) . . . . ?
P1 N9 C53B C54B 130.5(10) . . . . ?
C53A N9 C57A C58A 54.6(13) . . . . ?
P1 N9 C57A C58A -123.8(9) . . . . ?
C53A N9 C57A C59A -90.6(11) . . . . ?
P1 N9 C57A C59A 91.1(10) . . . . ?
C53B N9 C57B C59B 68.3(13) . . . . ?
P1 N9 C57B C59B -113.8(7) . . . . ?
C53B N9 C57B C58B -59.1(12) . . . . ?
P1 N9 C57B C58B 118.8(6) . . . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_is_lo23b
_database_code_depnum_ccdc_archive 'CCDC 2226467'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_vrf_PLAT910_is_lo23b            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: Obscured by the beamstop, removed (OMIT).
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H76 Ag N10 P2 , C F3 O3 S -, 6.253(C2 H3 N)'
_chemical_formula_sum            'C71.51 H94.76 Ag F3 N16.25 O3 P2 S'
_chemical_formula_weight         1488.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.7617(16)
_cell_length_b                   26.139(3)
_cell_length_c                   37.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.706(3)
_cell_angle_gamma                90
_cell_volume                     15213(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             6253
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.398
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            581353
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29892
_reflns_number_gt                22294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 788 183 ' '
2 1.000 0.500 0.500 788 182 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains sixteen acetonitrile molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+39.3105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29892
_refine_ls_number_parameters     1882
_refine_ls_number_restraints     1243
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.12919(2) 0.75709(2) 0.36671(2) 0.03403(8) Uani 1 1 d . . . . .
P1 P 0.15470(6) 0.84454(4) 0.34407(2) 0.0246(2) Uani 1 1 d . . . . .
P2 P 0.16681(6) 0.66496(4) 0.36083(2) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.14724(19) 0.85105(11) 0.29740(8) 0.0249(6) Uani 1 1 d . . . . .
N2 N -0.01692(19) 0.79967(12) 0.30979(8) 0.0290(7) Uani 1 1 d . . . . .
N3 N -0.01025(19) 0.69704(12) 0.31957(8) 0.0292(7) Uani 1 1 d . . . . .
N4 N 0.15794(18) 0.64087(11) 0.31672(8) 0.0251(6) Uani 1 1 d . . . . .
N5 N 0.27710(19) 0.65087(11) 0.37318(8) 0.0257(7) Uani 1 1 d . . . . .
N6 N 0.2254(2) 0.71520(13) 0.43321(8) 0.0345(8) Uani 1 1 d . . . . .
N7 N 0.2200(2) 0.81762(13) 0.42341(8) 0.0332(7) Uani 1 1 d . . . . .
N8 N 0.26333(19) 0.86336(11) 0.35454(8) 0.0261(7) Uani 1 1 d . . . . .
N9 N 0.0994(2) 0.89430(12) 0.35497(8) 0.0288(7) Uani 1 1 d . . . . .
N10 N 0.1180(2) 0.62097(12) 0.38168(8) 0.0305(7) Uani 1 1 d . . . . .
N11 N 0.0105(2) 0.76280(14) 0.40071(9) 0.0397(8) Uani 1 1 d . . . . .
C1 C 0.0676(2) 0.84734(14) 0.27339(10) 0.0285(8) Uani 1 1 d . . . . .
C2 C -0.0098(2) 0.82281(14) 0.28074(10) 0.0289(8) Uani 1 1 d . . . . .
H2 H -0.0592 0.8241 0.2623 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0958(2) 0.77364(15) 0.31080(9) 0.0283(8) Uani 1 1 d . . . . .
C4 C -0.1756(2) 0.79820(16) 0.30682(10) 0.0321(9) Uani 1 1 d . . . . .
H4 H -0.1782 0.8342 0.3035 0.039 Uiso 1 1 calc R U . . .
C5 C -0.2514(2) 0.77129(17) 0.30764(10) 0.0350(9) Uani 1 1 d . . . . .
C6 C -0.2477(2) 0.71821(17) 0.31210(10) 0.0352(9) Uani 1 1 d . . . . .
C7 C -0.1680(2) 0.69377(16) 0.31589(10) 0.0331(9) Uani 1 1 d . . . . .
H7 H -0.1656 0.6577 0.3187 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0924(2) 0.72062(15) 0.31565(10) 0.0284(8) Uani 1 1 d . . . . .
C9 C -0.3360(3) 0.79918(19) 0.30350(13) 0.0460(11) Uani 1 1 d . . . . .
H9A H -0.3722 0.7890 0.2807 0.069 Uiso 1 1 calc R U . . .
H9B H -0.3258 0.8361 0.3033 0.069 Uiso 1 1 calc R U . . .
H9C H -0.3653 0.7906 0.3238 0.069 Uiso 1 1 calc R U . . .
C10 C -0.3292(3) 0.68746(19) 0.31317(12) 0.0457(11) Uani 1 1 d . . . . .
H10A H -0.3545 0.6980 0.3342 0.069 Uiso 1 1 calc R U . . .
H10B H -0.3150 0.6509 0.3151 0.069 Uiso 1 1 calc R U . . .
H10C H -0.3705 0.6937 0.2909 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0010(2) 0.66236(14) 0.29647(10) 0.0273(8) Uani 1 1 d . . . . .
H11 H -0.0505 0.6533 0.2795 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0772(2) 0.63594(14) 0.29390(10) 0.0286(8) Uani 1 1 d . . . . .
C13 C 0.0883(2) 0.60608(14) 0.26498(10) 0.0313(9) Uani 1 1 d . . . . .
H13 H 0.0446 0.5964 0.2455 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1752(2) 0.59226(14) 0.26917(10) 0.0307(8) Uani 1 1 d . . . . .
H14 H 0.2009 0.5721 0.2528 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2168(2) 0.61298(14) 0.30106(10) 0.0274(8) Uani 1 1 d . . . . .
C16 C 0.3123(2) 0.61247(14) 0.31509(10) 0.0276(8) Uani 1 1 d . . . . .
C17 C 0.3515(3) 0.56068(15) 0.30618(11) 0.0369(10) Uani 1 1 d . . . . .
H17A H 0.3417 0.5564 0.2795 0.044 Uiso 1 1 calc R U . . .
H17B H 0.4145 0.5620 0.3145 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3164(3) 0.51401(16) 0.32265(13) 0.0468(12) Uani 1 1 d . . . . .
H18A H 0.3277 0.5169 0.3491 0.070 Uiso 1 1 calc R U . . .
H18B H 0.3446 0.4832 0.3153 0.070 Uiso 1 1 calc R U . . .
H18C H 0.2542 0.5116 0.3142 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3513(2) 0.65668(15) 0.29505(10) 0.0319(9) Uani 1 1 d . . . . .
H19A H 0.3324 0.6520 0.2687 0.038 Uiso 1 1 calc R U . . .
H19B H 0.3267 0.6894 0.3019 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4486(3) 0.66138(18) 0.30226(12) 0.0411(10) Uani 1 1 d . . . . .
H20A H 0.4690 0.6631 0.3284 0.062 Uiso 1 1 calc R U . . .
H20B H 0.4656 0.6925 0.2907 0.062 Uiso 1 1 calc R U . . .
H20C H 0.4740 0.6315 0.2923 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3309(2) 0.62238(13) 0.35523(10) 0.0268(8) Uani 1 1 d . . . . .
C22 C 0.4050(2) 0.61057(15) 0.37917(10) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.4525 0.5915 0.3738 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3973(2) 0.63177(15) 0.41274(10) 0.0316(9) Uani 1 1 d . . . . .
H23 H 0.4390 0.6295 0.4342 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3196(2) 0.65641(14) 0.40964(10) 0.0295(8) Uani 1 1 d . . . . .
C25 C 0.2922(2) 0.68672(15) 0.43738(10) 0.0307(8) Uani 1 1 d . . . . .
H25 H 0.3264 0.6856 0.4608 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2107(2) 0.74595(16) 0.46261(10) 0.0336(9) Uani 1 1 d . . . . .
C27 C 0.2010(2) 0.72580(18) 0.49615(11) 0.0371(9) Uani 1 1 d . . . . .
H27 H 0.2026 0.6898 0.4996 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1890(3) 0.75758(19) 0.52481(10) 0.0398(10) Uani 1 1 d . . . . .
C29 C 0.1870(2) 0.81029(19) 0.51998(10) 0.0390(10) Uani 1 1 d . . . . .
C30 C 0.1969(2) 0.83052(18) 0.48625(10) 0.0362(9) Uani 1 1 d . . . . .
H30 H 0.1959 0.8666 0.4829 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2081(2) 0.79882(17) 0.45766(10) 0.0340(9) Uani 1 1 d . . . . .
C32 C 0.1787(3) 0.7335(2) 0.56058(11) 0.0497(12) Uani 1 1 d . . . . .
H32A H 0.2289 0.7418 0.5789 0.075 Uiso 1 1 calc R U . . .
H32B H 0.1741 0.6963 0.5577 0.075 Uiso 1 1 calc R U . . .
H32C H 0.1265 0.7468 0.5683 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1743(3) 0.8467(2) 0.54990(11) 0.0488(12) Uani 1 1 d . . . . .
H33A H 0.1142 0.8455 0.5535 0.073 Uiso 1 1 calc R U . . .
H33B H 0.1884 0.8816 0.5432 0.073 Uiso 1 1 calc R U . . .
H33C H 0.2121 0.8368 0.5724 0.073 Uiso 1 1 calc R U . . .
C34 C 0.2763(2) 0.85267(15) 0.42279(10) 0.0323(9) Uani 1 1 d . . . . .
H34 H 0.3037 0.8659 0.4454 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3018(2) 0.87374(15) 0.39084(10) 0.0304(8) Uani 1 1 d . . . . .
C36 C 0.3756(3) 0.90109(15) 0.39029(11) 0.0340(9) Uani 1 1 d . . . . .
H36 H 0.4136 0.9134 0.4109 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3854(2) 0.90773(15) 0.35396(11) 0.0327(9) Uani 1 1 d . . . . .
H37 H 0.4314 0.9251 0.3457 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3168(2) 0.88457(14) 0.33248(10) 0.0268(8) Uani 1 1 d . . . . .
C39 C 0.3013(2) 0.87588(14) 0.29241(10) 0.0272(8) Uani 1 1 d . . . . .
C40 C 0.3416(3) 0.91907(16) 0.27293(11) 0.0363(9) Uani 1 1 d . . . . .
H40A H 0.4042 0.9200 0.2822 0.044 Uiso 1 1 calc R U . . .
H40B H 0.3340 0.9108 0.2468 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3050(3) 0.97162(16) 0.27716(13) 0.0458(11) Uani 1 1 d . . . . .
H41A H 0.2423 0.9706 0.2699 0.069 Uiso 1 1 calc R U . . .
H41B H 0.3295 0.9960 0.2618 0.069 Uiso 1 1 calc R U . . .
H41C H 0.3193 0.9824 0.3025 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3415(2) 0.82327(15) 0.28435(11) 0.0321(9) Uani 1 1 d . . . . .
H42A H 0.3165 0.7964 0.2980 0.038 Uiso 1 1 calc R U . . .
H42B H 0.3240 0.8156 0.2583 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4393(3) 0.81974(18) 0.29363(12) 0.0412(10) Uani 1 1 d . . . . .
H43A H 0.4651 0.8394 0.2759 0.062 Uiso 1 1 calc R U . . .
H43B H 0.4570 0.7839 0.2930 0.062 Uiso 1 1 calc R U . . .
H43C H 0.4586 0.8337 0.3179 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2062(2) 0.87187(13) 0.27758(10) 0.0249(8) Uani 1 1 d . . . . .
C45 C 0.1659(2) 0.88024(15) 0.24285(10) 0.0305(8) Uani 1 1 d . . . . .
H45 H 0.1916 0.8938 0.2237 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0794(2) 0.86521(15) 0.24052(10) 0.0317(9) Uani 1 1 d . . . . .
H46 H 0.0364 0.8672 0.2195 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1073(3) 0.94511(15) 0.33758(12) 0.0370(9) Uani 1 1 d . . . . .
H47 H 0.1271 0.9376 0.3141 0.044 Uiso 1 1 calc R U . . .
C48 C 0.0209(3) 0.97276(18) 0.32739(14) 0.0512(12) Uani 1 1 d . . . . .
H48A H -0.0228 0.9485 0.3160 0.077 Uiso 1 1 calc R U . . .
H48B H 0.0268 1.0005 0.3104 0.077 Uiso 1 1 calc R U . . .
H48C H 0.0034 0.9870 0.3493 0.077 Uiso 1 1 calc R U . . .
C49 C 0.1741(3) 0.98074(17) 0.35781(14) 0.0514(12) Uani 1 1 d . . . . .
H49A H 0.1547 0.9929 0.3798 0.077 Uiso 1 1 calc R U . . .
H49B H 0.1820 1.0100 0.3424 0.077 Uiso 1 1 calc R U . . .
H49C H 0.2287 0.9625 0.3643 0.077 Uiso 1 1 calc R U . . .
C50 C 0.0526(3) 0.88750(17) 0.38593(11) 0.0390(10) Uani 1 1 d . . . . .
H50 H 0.0681 0.8525 0.3956 0.047 Uiso 1 1 calc R U . . .
C51 C -0.0451(3) 0.8878(2) 0.37616(14) 0.0512(12) Uani 1 1 d . . . . .
H51A H -0.0648 0.9224 0.3689 0.077 Uiso 1 1 calc R U . . .
H51B H -0.0701 0.8771 0.3972 0.077 Uiso 1 1 calc R U . . .
H51C H -0.0632 0.8641 0.3560 0.077 Uiso 1 1 calc R U . . .
C52 C 0.0818(3) 0.9242(2) 0.41765(12) 0.0530(13) Uani 1 1 d . . . . .
H52A H 0.1448 0.9243 0.4235 0.079 Uiso 1 1 calc R U . . .
H52B H 0.0579 0.9130 0.4389 0.079 Uiso 1 1 calc R U . . .
H52C H 0.0613 0.9588 0.4108 0.079 Uiso 1 1 calc R U . . .
C53A C 0.1360(4) 0.5655(2) 0.3752(2) 0.0338(13) Uani 0.852(9) 1 d D . P A 1
H53A H 0.1602 0.5645 0.3522 0.041 Uiso 0.852(9) 1 calc R U P A 1
C54A C 0.0562(4) 0.5323(2) 0.36877(15) 0.0439(15) Uani 0.852(9) 1 d D . P A 1
H54A H 0.0706 0.4988 0.3596 0.066 Uiso 0.852(9) 1 calc R U P A 1
H54B H 0.0120 0.5488 0.3509 0.066 Uiso 0.852(9) 1 calc R U P A 1
H54C H 0.0344 0.5278 0.3916 0.066 Uiso 0.852(9) 1 calc R U P A 1
C55A C 0.2044(3) 0.5417(2) 0.40415(16) 0.0466(16) Uani 0.852(9) 1 d D . P A 1
H55A H 0.2544 0.5645 0.4091 0.070 Uiso 0.852(9) 1 calc R U P A 1
H55B H 0.2222 0.5086 0.3955 0.070 Uiso 0.852(9) 1 calc R U P A 1
H55C H 0.1806 0.5366 0.4264 0.070 Uiso 0.852(9) 1 calc R U P A 1
C56A C 0.0650(4) 0.6377(2) 0.40832(17) 0.0361(15) Uani 0.852(9) 1 d D . P A 1
H56A H 0.0757 0.6753 0.4117 0.043 Uiso 0.852(9) 1 calc R U P A 1
C57A C -0.0321(3) 0.6320(3) 0.39564(17) 0.0423(14) Uani 0.852(9) 1 d D . P A 1
H57A H -0.0477 0.6458 0.3711 0.063 Uiso 0.852(9) 1 calc R U P A 1
H57B H -0.0631 0.6508 0.4121 0.063 Uiso 0.852(9) 1 calc R U P A 1
H57C H -0.0478 0.5957 0.3957 0.063 Uiso 0.852(9) 1 calc R U P A 1
C58A C 0.0899(4) 0.6140(2) 0.44565(13) 0.0442(15) Uani 0.852(9) 1 d D . P A 1
H58A H 0.0721 0.5780 0.4448 0.066 Uiso 0.852(9) 1 calc R U P A 1
H58B H 0.0614 0.6325 0.4630 0.066 Uiso 0.852(9) 1 calc R U P A 1
H58C H 0.1525 0.6161 0.4532 0.066 Uiso 0.852(9) 1 calc R U P A 1
C53B C 0.151(3) 0.5698(11) 0.3875(7) 0.030(11) Uiso 0.148(9) 1 d D . P A 2
H53B H 0.2102 0.5713 0.3814 0.036 Uiso 0.148(9) 1 calc R U P A 2
C54B C 0.163(2) 0.5480(13) 0.4254(7) 0.052(9) Uiso 0.148(9) 1 d D . P A 2
H54D H 0.1854 0.5131 0.4253 0.078 Uiso 0.148(9) 1 calc R U P A 2
H54E H 0.2034 0.5694 0.4416 0.078 Uiso 0.148(9) 1 calc R U P A 2
H54F H 0.1073 0.5474 0.4339 0.078 Uiso 0.148(9) 1 calc R U P A 2
C55B C 0.103(3) 0.5315(14) 0.3606(7) 0.055(10) Uiso 0.148(9) 1 d D . P A 2
H55D H 0.1274 0.4973 0.3656 0.083 Uiso 0.148(9) 1 calc R U P A 2
H55E H 0.0418 0.5310 0.3630 0.083 Uiso 0.148(9) 1 calc R U P A 2
H55F H 0.1081 0.5416 0.3359 0.083 Uiso 0.148(9) 1 calc R U P A 2
C56B C 0.0401(19) 0.6385(14) 0.3995(7) 0.023(10) Uiso 0.148(9) 1 d D . P A 2
H56B H 0.0271 0.6738 0.3897 0.028 Uiso 0.148(9) 1 calc R U P A 2
C57B C 0.052(2) 0.6454(15) 0.4405(7) 0.057(10) Uiso 0.148(9) 1 d D . P A 2
H57D H 0.1050 0.6646 0.4489 0.085 Uiso 0.148(9) 1 calc R U P A 2
H57E H 0.0027 0.6642 0.4468 0.085 Uiso 0.148(9) 1 calc R U P A 2
H57F H 0.0556 0.6118 0.4522 0.085 Uiso 0.148(9) 1 calc R U P A 2
C58B C -0.0421(19) 0.6088(14) 0.3864(8) 0.040(9) Uiso 0.148(9) 1 d D . P A 2
H58D H -0.0494 0.6045 0.3600 0.060 Uiso 0.148(9) 1 calc R U P A 2
H58E H -0.0384 0.5751 0.3980 0.060 Uiso 0.148(9) 1 calc R U P A 2
H58F H -0.0914 0.6276 0.3926 0.060 Uiso 0.148(9) 1 calc R U P A 2
C59 C -0.0612(3) 0.76188(18) 0.40160(11) 0.0414(10) Uani 1 1 d . . . . .
C60 C -0.1536(3) 0.7612(2) 0.40254(13) 0.0563(13) Uani 1 1 d . . . . .
H60A H -0.1828 0.7394 0.3830 0.085 Uiso 1 1 calc R U . . .
H60B H -0.1765 0.7961 0.3994 0.085 Uiso 1 1 calc R U . . .
H60C H -0.1634 0.7477 0.4259 0.085 Uiso 1 1 calc R U . . .
Ag2 Ag 0.65471(2) 0.71665(2) 0.60667(2) 0.03262(8) Uani 1 1 d . . . . .
P3 P 0.76359(6) 0.72370(4) 0.56571(2) 0.0258(2) Uani 1 1 d . . . . .
P4 P 0.55444(7) 0.77273(4) 0.63404(3) 0.0295(2) Uani 1 1 d . . . . .
N12 N 0.8528(2) 0.76218(12) 0.58311(8) 0.0293(7) Uani 1 1 d . . . . .
N13 N 0.8260(2) 0.68912(13) 0.64175(8) 0.0340(8) Uani 1 1 d . . . . .
N14 N 0.7024(2) 0.71327(12) 0.68057(9) 0.0355(8) Uani 1 1 d . . . . .
N15 N 0.6099(2) 0.81525(12) 0.66561(9) 0.0368(8) Uani 1 1 d . . . . .
N16 N 0.4999(2) 0.81988(12) 0.60614(8) 0.0323(7) Uani 1 1 d . . . . .
N17 N 0.4668(2) 0.71755(12) 0.56952(8) 0.0323(7) Uani 1 1 d . . . . .
N18 N 0.58647(19) 0.68670(12) 0.52961(8) 0.0293(7) Uani 1 1 d . . . . .
N19 N 0.73302(19) 0.75938(12) 0.52631(8) 0.0272(7) Uani 1 1 d . . . . .
N20 N 0.8061(2) 0.67208(12) 0.55051(8) 0.0294(7) Uani 1 1 d . . . . .
N21 N 0.4810(2) 0.74865(12) 0.65554(8) 0.0327(7) Uani 1 1 d . . . . .
N22 N 0.6176(2) 0.62702(13) 0.61365(9) 0.0367(8) Uani 1 1 d . . . . .
C61 C 0.9129(3) 0.74677(16) 0.61375(10) 0.0353(9) Uani 1 1 d . . . . .
C62 C 0.8978(3) 0.71056(16) 0.64056(10) 0.0362(9) Uani 1 1 d . . . . .
H62 H 0.9450 0.7019 0.6589 0.043 Uiso 1 1 calc R U . . .
C63 C 0.8174(3) 0.65696(15) 0.67138(10) 0.0338(9) Uani 1 1 d . . . . .
C64 C 0.8700(3) 0.61474(15) 0.68132(11) 0.0356(9) Uani 1 1 d . . . . .
H64 H 0.9141 0.6066 0.6678 0.043 Uiso 1 1 calc R U . . .
C65 C 0.8590(3) 0.58421(15) 0.71077(11) 0.0364(10) Uani 1 1 d . . . . .
C66 C 0.7940(3) 0.59612(15) 0.73032(11) 0.0377(10) Uani 1 1 d . . . . .
C67 C 0.7422(3) 0.63856(15) 0.72054(11) 0.0372(9) Uani 1 1 d . . . . .
H67 H 0.6983 0.6469 0.7341 0.045 Uiso 1 1 calc R U . . .
C68 C 0.7531(3) 0.66903(15) 0.69138(10) 0.0335(9) Uani 1 1 d . . . . .
C69 C 0.9192(3) 0.53937(16) 0.72089(12) 0.0443(11) Uani 1 1 d . . . . .
H69A H 0.9587 0.5365 0.7034 0.066 Uiso 1 1 calc R U . . .
H69B H 0.8856 0.5078 0.7207 0.066 Uiso 1 1 calc R U . . .
H69C H 0.9524 0.5448 0.7452 0.066 Uiso 1 1 calc R U . . .
C70 C 0.7787(3) 0.56359(17) 0.76234(12) 0.0460(11) Uani 1 1 d . . . . .
H70A H 0.7305 0.5778 0.7726 0.069 Uiso 1 1 calc R U . . .
H70B H 0.8307 0.5635 0.7808 0.069 Uiso 1 1 calc R U . . .
H70C H 0.7650 0.5285 0.7542 0.069 Uiso 1 1 calc R U . . .
C71 C 0.7030(3) 0.74889(15) 0.70367(11) 0.0360(9) Uani 1 1 d . . . . .
H71 H 0.7336 0.7424 0.7273 0.043 Uiso 1 1 calc R U . . .
C72 C 0.6624(3) 0.79790(16) 0.69773(11) 0.0382(10) Uani 1 1 d . . . . .
C73 C 0.6785(3) 0.83861(17) 0.72082(12) 0.0473(11) Uani 1 1 d . . . . .
H73 H 0.7123 0.8377 0.7443 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6369(3) 0.88171(18) 0.70409(12) 0.0515(13) Uani 1 1 d . . . . .
H74 H 0.6380 0.9151 0.7141 0.062 Uiso 1 1 calc R U . . .
C75 C 0.5943(3) 0.86732(16) 0.67054(12) 0.0430(11) Uani 1 1 d . . . . .
C76A C 0.5560(5) 0.9007(2) 0.6393(2) 0.0407(16) Uani 0.812(10) 1 d D . P B 1
C77A C 0.5068(5) 0.9452(2) 0.6545(2) 0.053(2) Uani 0.812(10) 1 d D . P B 1
H77A H 0.5491 0.9659 0.6710 0.064 Uiso 0.812(10) 1 calc R U P B 1
H77B H 0.4821 0.9675 0.6340 0.064 Uiso 0.812(10) 1 calc R U P B 1
C78A C 0.4349(6) 0.9301(3) 0.6747(3) 0.071(2) Uani 0.812(10) 1 d D . P B 1
H78A H 0.3920 0.9097 0.6588 0.106 Uiso 0.812(10) 1 calc R U P B 1
H78B H 0.4076 0.9609 0.6824 0.106 Uiso 0.812(10) 1 calc R U P B 1
H78C H 0.4587 0.9098 0.6961 0.106 Uiso 0.812(10) 1 calc R U P B 1
C79A C 0.6297(4) 0.9220(2) 0.62174(18) 0.0479(18) Uani 0.812(10) 1 d D . P B 1
H79A H 0.6685 0.9415 0.6404 0.057 Uiso 0.812(10) 1 calc R U P B 1
H79B H 0.6629 0.8927 0.6146 0.057 Uiso 0.812(10) 1 calc R U P B 1
C80A C 0.6063(5) 0.9565(2) 0.58876(18) 0.063(2) Uani 0.812(10) 1 d D . P B 1
H80A H 0.5754 0.9365 0.5685 0.095 Uiso 0.812(10) 1 calc R U P B 1
H80B H 0.6590 0.9706 0.5820 0.095 Uiso 0.812(10) 1 calc R U P B 1
H80C H 0.5696 0.9845 0.5945 0.095 Uiso 0.812(10) 1 calc R U P B 1
C76B C 0.5311(17) 0.9054(8) 0.6454(8) 0.024(8) Uiso 0.188(10) 1 d D . P B 2
C77B C 0.479(2) 0.9404(10) 0.6675(10) 0.052(11) Uiso 0.188(10) 1 d D . P B 2
H77C H 0.5202 0.9575 0.6867 0.063 Uiso 0.188(10) 1 calc R U P B 2
H77D H 0.4509 0.9674 0.6511 0.063 Uiso 0.188(10) 1 calc R U P B 2
C78B C 0.411(3) 0.9146(16) 0.6852(13) 0.091(17) Uiso 0.188(10) 1 d D . P B 2
H78D H 0.3821 0.9402 0.6982 0.136 Uiso 0.188(10) 1 calc R U P B 2
H78E H 0.3679 0.8984 0.6665 0.136 Uiso 0.188(10) 1 calc R U P B 2
H78F H 0.4374 0.8885 0.7022 0.136 Uiso 0.188(10) 1 calc R U P B 2
C79B C 0.5945(15) 0.9388(8) 0.6289(7) 0.040(7) Uiso 0.188(10) 1 d D . P B 2
H79C H 0.5609 0.9640 0.6126 0.048 Uiso 0.188(10) 1 calc R U P B 2
H79D H 0.6298 0.9583 0.6488 0.048 Uiso 0.188(10) 1 calc R U P B 2
C80B C 0.6555(14) 0.9111(9) 0.6077(6) 0.032(6) Uiso 0.188(10) 1 d D . P B 2
H80D H 0.6928 0.9361 0.5985 0.048 Uiso 0.188(10) 1 calc R U P B 2
H80E H 0.6910 0.8869 0.6237 0.048 Uiso 0.188(10) 1 calc R U P B 2
H80F H 0.6219 0.8926 0.5874 0.048 Uiso 0.188(10) 1 calc R U P B 2
C81 C 0.4909(3) 0.87202(15) 0.61198(11) 0.0412(10) Uani 1 1 d . . . . .
C82 C 0.4286(3) 0.89143(16) 0.58565(12) 0.0417(10) Uani 1 1 d . . . . .
H82 H 0.4100 0.9260 0.5834 0.050 Uiso 1 1 calc R U . . .
C83 C 0.3974(3) 0.85124(16) 0.56256(11) 0.0380(10) Uani 1 1 d . . . . .
H83 H 0.3537 0.8539 0.5418 0.046 Uiso 1 1 calc R U . . .
C84 C 0.4403(2) 0.80727(15) 0.57491(10) 0.0325(9) Uani 1 1 d . . . . .
C85 C 0.4270(2) 0.75791(15) 0.55799(10) 0.0308(8) Uani 1 1 d . . . . .
H85 H 0.3853 0.7554 0.5366 0.037 Uiso 1 1 calc R U . . .
C86 C 0.4495(2) 0.67242(15) 0.54809(10) 0.0301(8) Uani 1 1 d . . . . .
C87 C 0.3747(2) 0.64380(16) 0.54707(10) 0.0324(9) Uani 1 1 d . . . . .
H87 H 0.3330 0.6548 0.5610 0.039 Uiso 1 1 calc R U . . .
C88 C 0.3591(2) 0.59953(15) 0.52630(10) 0.0300(8) Uani 1 1 d . . . . .
C89 C 0.4204(2) 0.58356(14) 0.50568(10) 0.0279(8) Uani 1 1 d . . . . .
C90 C 0.4959(2) 0.61221(14) 0.50687(9) 0.0268(8) Uani 1 1 d . . . . .
H90 H 0.5378 0.6013 0.4930 0.032 Uiso 1 1 calc R U . . .
C91 C 0.5110(2) 0.65628(14) 0.52787(9) 0.0269(8) Uani 1 1 d . . . . .
C92 C 0.2788(3) 0.56913(17) 0.52692(12) 0.0409(10) Uani 1 1 d . . . . .
H92A H 0.2468 0.5658 0.5022 0.061 Uiso 1 1 calc R U . . .
H92B H 0.2429 0.5866 0.5421 0.061 Uiso 1 1 calc R U . . .
H92C H 0.2941 0.5350 0.5369 0.061 Uiso 1 1 calc R U . . .
C93 C 0.4069(3) 0.53584(15) 0.48267(11) 0.0344(9) Uani 1 1 d . . . . .
H93A H 0.4573 0.5301 0.4710 0.052 Uiso 1 1 calc R U . . .
H93B H 0.3556 0.5400 0.4641 0.052 Uiso 1 1 calc R U . . .
H93C H 0.3991 0.5064 0.4980 0.052 Uiso 1 1 calc R U . . .
C94 C 0.6035(2) 0.70493(14) 0.50019(10) 0.0276(8) Uani 1 1 d . . . . .
H94 H 0.5686 0.6942 0.4783 0.033 Uiso 1 1 calc R U . . .
C95 C 0.6712(2) 0.74047(14) 0.49757(10) 0.0272(8) Uani 1 1 d . . . . .
C96 C 0.6784(3) 0.76845(15) 0.46702(10) 0.0324(9) Uani 1 1 d . . . . .
H96 H 0.6453 0.7637 0.4436 0.039 Uiso 1 1 calc R U . . .
C97 C 0.7430(3) 0.80506(15) 0.47662(11) 0.0339(9) Uani 1 1 d . . . . .
H97 H 0.7604 0.8299 0.4608 0.041 Uiso 1 1 calc R U . . .
C98 C 0.7766(2) 0.79917(14) 0.51229(10) 0.0294(8) Uani 1 1 d . . . . .
C99 C 0.8406(3) 0.83236(16) 0.53595(11) 0.0382(10) Uani 1 1 d . . . . .
C100 C 0.9029(3) 0.85593(18) 0.51285(12) 0.0493(12) Uani 1 1 d . . . . .
H10D H 0.8689 0.8764 0.4933 0.059 Uiso 1 1 calc R U . . .
H10E H 0.9420 0.8797 0.5283 0.059 Uiso 1 1 calc R U . . .
C101 C 0.9569(3) 0.8182(2) 0.49590(12) 0.0537(13) Uani 1 1 d . . . . .
H10F H 0.9934 0.7989 0.5150 0.081 Uiso 1 1 calc R U . . .
H10G H 0.9932 0.8368 0.4814 0.081 Uiso 1 1 calc R U . . .
H10H H 0.9191 0.7946 0.4803 0.081 Uiso 1 1 calc R U . . .
C102 C 0.7867(4) 0.87580(18) 0.54987(15) 0.0566(13) Uani 1 1 d . . . . .
H10I H 0.7528 0.8931 0.5286 0.068 Uiso 1 1 calc R U . . .
H10J H 0.7453 0.8599 0.5637 0.068 Uiso 1 1 calc R U . . .
C103 C 0.8367(5) 0.9160(2) 0.57347(17) 0.0804(19) Uani 1 1 d . . . . .
H10K H 0.8749 0.8994 0.5935 0.121 Uiso 1 1 calc R U . . .
H10L H 0.7966 0.9386 0.5832 0.121 Uiso 1 1 calc R U . . .
H10M H 0.8711 0.9361 0.5591 0.121 Uiso 1 1 calc R U . . .
C104 C 0.8889(3) 0.80329(16) 0.56728(10) 0.0353(9) Uani 1 1 d . . . . .
C105 C 0.9680(3) 0.81324(19) 0.58782(11) 0.0471(12) Uani 1 1 d . . . . .
H105 H 1.0061 0.8398 0.5834 0.057 Uiso 1 1 calc R U . . .
C106 C 0.9830(3) 0.7782(2) 0.61595(11) 0.0465(12) Uani 1 1 d . . . . .
H106 H 1.0334 0.7764 0.6338 0.056 Uiso 1 1 calc R U . . .
C107 C 0.7896(3) 0.62230(15) 0.56728(11) 0.0357(9) Uani 1 1 d . . . . .
H107 H 0.7586 0.6305 0.5878 0.043 Uiso 1 1 calc R U . . .
C108 C 0.7316(3) 0.58604(16) 0.54272(13) 0.0430(11) Uani 1 1 d . . . . .
H10N H 0.6790 0.6040 0.5318 0.065 Uiso 1 1 calc R U . . .
H10O H 0.7166 0.5569 0.5569 0.065 Uiso 1 1 calc R U . . .
H10P H 0.7618 0.5737 0.5235 0.065 Uiso 1 1 calc R U . . .
C109 C 0.8730(3) 0.59553(18) 0.58416(13) 0.0519(12) Uani 1 1 d . . . . .
H10Q H 0.9020 0.5823 0.5649 0.078 Uiso 1 1 calc R U . . .
H10R H 0.8597 0.5672 0.5994 0.078 Uiso 1 1 calc R U . . .
H10S H 0.9108 0.6200 0.5990 0.078 Uiso 1 1 calc R U . . .
C110 C 0.8651(3) 0.6770(2) 0.52325(13) 0.0490(11) Uani 1 1 d . . . . .
H110 H 0.8513 0.7117 0.5127 0.059 Uiso 1 1 calc R U . . .
C111 C 0.8444(4) 0.6427(3) 0.49164(14) 0.0775(19) Uani 1 1 d . . . . .
H11A H 0.8723 0.6554 0.4719 0.116 Uiso 1 1 calc R U . . .
H11B H 0.7820 0.6418 0.4837 0.116 Uiso 1 1 calc R U . . .
H11C H 0.8654 0.6081 0.4984 0.116 Uiso 1 1 calc R U . . .
C112 C 0.9593(3) 0.6804(2) 0.53826(14) 0.0514(12) Uani 1 1 d . . . . .
H11D H 0.9797 0.6472 0.5485 0.077 Uiso 1 1 calc R U . . .
H11E H 0.9687 0.7066 0.5572 0.077 Uiso 1 1 calc R U . . .
H11F H 0.9910 0.6896 0.5188 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4254(3) 0.78353(18) 0.67324(11) 0.0431(10) Uani 1 1 d . . . . .
H113 H 0.4556 0.8173 0.6753 0.052 Uiso 1 1 calc R U . . .
C114 C 0.3367(3) 0.7939(2) 0.65092(13) 0.0539(13) Uani 1 1 d . . . . .
H11G H 0.3008 0.7633 0.6507 0.081 Uiso 1 1 calc R U . . .
H11H H 0.3429 0.8027 0.6261 0.081 Uiso 1 1 calc R U . . .
H11I H 0.3095 0.8224 0.6617 0.081 Uiso 1 1 calc R U . . .
C115 C 0.4194(4) 0.7681(2) 0.71181(13) 0.0620(14) Uani 1 1 d . . . . .
H11J H 0.3872 0.7360 0.7115 0.093 Uiso 1 1 calc R U . . .
H11K H 0.3896 0.7949 0.7232 0.093 Uiso 1 1 calc R U . . .
H11L H 0.4774 0.7634 0.7256 0.093 Uiso 1 1 calc R U . . .
C116 C 0.4696(3) 0.69211(15) 0.65482(11) 0.0349(9) Uani 1 1 d . . . . .
H116 H 0.5036 0.6789 0.6365 0.042 Uiso 1 1 calc R U . . .
C117 C 0.3768(3) 0.67534(18) 0.64182(12) 0.0450(11) Uani 1 1 d . . . . .
H11M H 0.3423 0.6823 0.6607 0.067 Uiso 1 1 calc R U . . .
H11N H 0.3754 0.6386 0.6365 0.067 Uiso 1 1 calc R U . . .
H11O H 0.3530 0.6943 0.6198 0.067 Uiso 1 1 calc R U . . .
C118 C 0.5056(3) 0.66531(18) 0.69042(13) 0.0481(11) Uani 1 1 d . . . . .
H11P H 0.5613 0.6804 0.7007 0.072 Uiso 1 1 calc R U . . .
H11Q H 0.5131 0.6288 0.6859 0.072 Uiso 1 1 calc R U . . .
H11R H 0.4654 0.6695 0.7075 0.072 Uiso 1 1 calc R U . . .
C119 C 0.5778(3) 0.59103(16) 0.60687(10) 0.0333(9) Uani 1 1 d . . . . .
C120 C 0.5247(3) 0.54533(17) 0.59814(12) 0.0470(11) Uani 1 1 d . . . . .
H12J H 0.4958 0.5369 0.6186 0.070 Uiso 1 1 calc R U . . .
H12K H 0.5613 0.5166 0.5934 0.070 Uiso 1 1 calc R U . . .
H12L H 0.4815 0.5519 0.5766 0.070 Uiso 1 1 calc R U . . .
S1A S 0.64970(19) 0.94905(10) 0.42181(9) 0.0537(7) Uani 0.553(2) 1 d D U P C 1
O1A O 0.6962(5) 0.9232(2) 0.45254(19) 0.0662(15) Uani 0.553(2) 1 d D U P C 1
O2A O 0.6926(5) 0.9940(3) 0.4112(3) 0.0753(19) Uani 0.553(2) 1 d D U P C 1
O3A O 0.5606(4) 0.9546(3) 0.4208(2) 0.0730(16) Uani 0.553(2) 1 d D U P C 1
C121 C 0.6557(6) 0.9039(3) 0.3856(3) 0.0718(15) Uani 0.553(2) 1 d D U P C 1
F1A F 0.7353(4) 0.8891(3) 0.3840(2) 0.1002(17) Uani 0.553(2) 1 d D U P C 1
F2A F 0.6133(5) 0.8632(2) 0.39043(18) 0.0867(16) Uani 0.553(2) 1 d D U P C 1
F3A F 0.6156(5) 0.9243(3) 0.35272(18) 0.0872(18) Uani 0.553(2) 1 d D U P C 1
N31A N 0.6718(8) 1.0529(5) 0.5114(3) 0.090(3) Uiso 0.553(2) 1 d D U P C 1
C39A C 0.6141(10) 1.0362(6) 0.5061(4) 0.092(3) Uiso 0.553(2) 1 d D U P C 1
C40A C 0.5507(9) 1.0043(7) 0.4988(5) 0.121(4) Uiso 0.553(2) 1 d D U P C 1
H40C H 0.5044 1.0199 0.4816 0.182 Uiso 0.553(2) 1 calc R U P C 1
H40D H 0.5293 0.9958 0.5212 0.182 Uiso 0.553(2) 1 calc R U P C 1
H40E H 0.5705 0.9731 0.4883 0.182 Uiso 0.553(2) 1 calc R U P C 1
N33 N 0.9584(9) 1.0362(5) 0.4425(4) 0.108(4) Uiso 0.507(10) 1 d D U P D 1
C143 C 0.9325(11) 1.0214(7) 0.4627(5) 0.108(4) Uiso 0.507(10) 1 d D U P D 1
C144 C 0.8815(11) 1.0007(7) 0.4816(5) 0.108(4) Uiso 0.507(10) 1 d D U P D 1
H14A H 0.8383 1.0258 0.4862 0.162 Uiso 0.507(10) 1 calc R U P D 1
H14B H 0.9144 0.9891 0.5048 0.162 Uiso 0.507(10) 1 calc R U P D 1
H14C H 0.8527 0.9714 0.4685 0.162 Uiso 0.507(10) 1 calc R U P D 1
S1B S 0.6686(6) 0.9404(3) 0.4167(2) 0.0721(17) Uiso 0.249(2) 1 d D U P E 2
O1B O 0.5941(9) 0.9207(6) 0.4297(4) 0.083(3) Uiso 0.249(2) 1 d D U P E 2
O2B O 0.7471(9) 0.9231(6) 0.4389(4) 0.079(3) Uiso 0.249(2) 1 d D U P E 2
O3B O 0.6648(12) 0.9918(5) 0.4061(5) 0.074(3) Uiso 0.249(2) 1 d D U P E 2
C21B C 0.6680(8) 0.9035(5) 0.3761(4) 0.070(2) Uiso 0.249(2) 1 d D U P E 2
F1B F 0.7355(8) 0.9137(6) 0.3612(4) 0.084(3) Uiso 0.249(2) 1 d D U P E 2
F2B F 0.6722(11) 0.8569(4) 0.3867(4) 0.083(3) Uiso 0.249(2) 1 d D U P E 2
F3B F 0.5916(9) 0.9064(7) 0.3525(4) 0.094(3) Uiso 0.249(2) 1 d D U P E 2
N31B N 0.8466(15) 1.0071(10) 0.4937(7) 0.090(5) Uiso 0.249(2) 1 d D U P E 2
C39B C 0.7822(16) 1.0176(10) 0.4992(8) 0.080(4) Uiso 0.249(2) 1 d D U P E 2
C40B C 0.7088(17) 1.0437(11) 0.5069(8) 0.075(4) Uiso 0.249(2) 1 d D U P E 2
H40F H 0.7108 1.0795 0.4994 0.113 Uiso 0.249(2) 1 calc R U P E 2
H40G H 0.7080 1.0421 0.5330 0.113 Uiso 0.249(2) 1 calc R U P E 2
H40H H 0.6567 1.0275 0.4938 0.113 Uiso 0.249(2) 1 calc R U P E 2
S1C S 0.6522(5) 0.9781(3) 0.46384(19) 0.0686(15) Uiso 0.1981(18) 1 d D U P F 3
O1C O 0.6999(11) 0.9323(5) 0.4719(5) 0.071(3) Uiso 0.1981(18) 1 d D U P F 3
O2C O 0.6903(12) 1.0131(6) 0.4411(4) 0.082(3) Uiso 0.1981(18) 1 d D U P F 3
O3C O 0.5624(7) 0.9721(7) 0.4538(5) 0.077(3) Uiso 0.1981(18) 1 d D U P F 3
C21C C 0.6653(10) 1.0125(6) 0.5062(4) 0.082(4) Uiso 0.1981(18) 1 d D U P F 3
F1C F 0.6394(12) 0.9840(7) 0.5313(4) 0.101(4) Uiso 0.1981(18) 1 d D U P F 3
F2C F 0.7443(10) 1.0251(7) 0.5150(4) 0.085(4) Uiso 0.1981(18) 1 d D U P F 3
F3C F 0.6263(14) 1.0599(6) 0.5041(5) 0.093(4) Uiso 0.1981(18) 1 d D U P F 3
N31C N 0.5838(15) 0.9304(9) 0.3156(5) 0.062(6) Uiso 0.1981(18) 1 d D . P F 3
C39C C 0.5718(15) 0.9445(8) 0.2864(5) 0.043(5) Uiso 0.1981(18) 1 d D . P F 3
C40C C 0.556(2) 0.9675(12) 0.2516(6) 0.075(9) Uiso 0.1981(18) 1 d D . P F 3
H40I H 0.5378 1.0031 0.2539 0.113 Uiso 0.1981(18) 1 calc R U P F 3
H40J H 0.5103 0.9487 0.2360 0.113 Uiso 0.1981(18) 1 calc R U P F 3
H40K H 0.6086 0.9668 0.2410 0.113 Uiso 0.1981(18) 1 calc R U P F 3
S2A S 0.70375(15) 0.48617(9) 0.34494(6) 0.0630(6) Uani 0.626(2) 1 d D U P G 1
O4A O 0.7577(4) 0.5293(2) 0.35401(19) 0.0738(14) Uani 0.626(2) 1 d D U P G 1
O5A O 0.6860(5) 0.4612(4) 0.3760(2) 0.0671(17) Uani 0.626(2) 1 d D U P G 1
O6A O 0.7221(7) 0.4528(4) 0.3166(2) 0.0673(17) Uani 0.626(2) 1 d D U P G 1
C122 C 0.5994(5) 0.5115(3) 0.3240(2) 0.0486(11) Uani 0.626(2) 1 d D U P G 1
F4A F 0.6222(5) 0.5432(3) 0.29328(18) 0.0773(16) Uani 0.626(2) 1 d D U P G 1
F5A F 0.5696(4) 0.5462(3) 0.34449(17) 0.0639(13) Uani 0.626(2) 1 d D U P G 1
F6A F 0.5434(3) 0.4768(2) 0.31391(16) 0.0780(13) Uani 0.626(2) 1 d D U P G 1
S2B S 0.6405(3) 0.54023(19) 0.33100(14) 0.0599(12) Uiso 0.272(2) 1 d D U P H 2
O4B O 0.7247(7) 0.5585(5) 0.3442(4) 0.070(3) Uiso 0.272(2) 1 d D U P H 2
O5B O 0.5799(11) 0.5555(7) 0.3523(5) 0.070(3) Uiso 0.272(2) 1 d D U P H 2
O6B O 0.5991(12) 0.5365(8) 0.2936(4) 0.064(3) Uiso 0.272(2) 1 d D U P H 2
C22B C 0.6443(9) 0.4709(4) 0.3386(4) 0.0624(18) Uiso 0.272(2) 1 d D U P H 2
F4B F 0.7248(11) 0.4535(7) 0.3246(5) 0.066(3) Uiso 0.272(2) 1 d D U P H 2
F5B F 0.6637(10) 0.4601(7) 0.3738(4) 0.065(3) Uiso 0.272(2) 1 d D U P H 2
F6B F 0.5741(8) 0.4507(5) 0.3244(4) 0.080(3) Uiso 0.272(2) 1 d D U P H 2
S2C S 0.6539(8) 0.5181(5) 0.3608(3) 0.0622(18) Uiso 0.103(2) 1 d D U P I 3
O4C O 0.7201(16) 0.5551(10) 0.3597(7) 0.059(3) Uiso 0.103(2) 1 d D U P I 3
O5C O 0.680(2) 0.4789(9) 0.3855(6) 0.067(4) Uiso 0.103(2) 1 d D U P I 3
O6C O 0.5661(12) 0.5340(12) 0.3602(8) 0.060(3) Uiso 0.103(2) 1 d D U P I 3
C22C C 0.6396(13) 0.4862(7) 0.3169(4) 0.0629(19) Uiso 0.103(2) 1 d D U P I 3
F4C F 0.7317(14) 0.4792(12) 0.3103(7) 0.072(3) Uiso 0.103(2) 1 d D U P I 3
F5C F 0.6036(19) 0.5167(10) 0.2903(5) 0.067(3) Uiso 0.103(2) 1 d D U P I 3
F6C F 0.5981(18) 0.4446(8) 0.3161(7) 0.070(3) Uiso 0.103(2) 1 d D U P I 3
N24 N 0.9232(3) 0.71594(19) 0.21696(12) 0.0660(13) Uani 1 1 d . . . . .
C125 C 0.8883(4) 0.6907(2) 0.19448(14) 0.0569(13) Uani 1 1 d . . . . .
C126 C 0.8415(5) 0.6598(3) 0.16516(16) 0.089(2) Uani 1 1 d . . . . .
H12D H 0.8050 0.6820 0.1479 0.134 Uiso 1 1 calc R U . . .
H12E H 0.8055 0.6348 0.1752 0.134 Uiso 1 1 calc R U . . .
H12F H 0.8826 0.6418 0.1527 0.134 Uiso 1 1 calc R U . . .
N27 N 0.5641(3) 0.7338(2) 0.38516(13) 0.0826(17) Uani 1 1 d D . . . .
C131 C 0.4940(3) 0.74647(19) 0.38238(12) 0.0472(11) Uani 1 1 d D . . . .
C132 C 0.4068(3) 0.76250(17) 0.37887(12) 0.0451(11) Uani 1 1 d D . . . .
H13D H 0.4019 0.7982 0.3708 0.068 Uiso 1 1 calc R U . . .
H13E H 0.3876 0.7595 0.4023 0.068 Uiso 1 1 calc R U . . .
H13F H 0.3707 0.7409 0.3611 0.068 Uiso 1 1 calc R U . . .
N28 N 0.4398(3) 0.7855(2) 0.46841(12) 0.0626(12) Uani 1 1 d D . . . .
C133 C 0.4848(4) 0.8164(2) 0.48109(16) 0.0559(13) Uani 1 1 d D . . . .
C134 C 0.5415(5) 0.8556(3) 0.4981(2) 0.100(3) Uani 1 1 d D . . . .
H13G H 0.5074 0.8840 0.5052 0.150 Uiso 1 1 calc R U . . .
H13H H 0.5778 0.8679 0.4811 0.150 Uiso 1 1 calc R U . . .
H13I H 0.5779 0.8415 0.5197 0.150 Uiso 1 1 calc R U . . .
N29 N 0.8754(4) 0.5672(2) 0.22589(18) 0.0913(18) Uani 1 1 d . . . . .
C135 C 0.8689(4) 0.5532(2) 0.25413(19) 0.0626(15) Uani 1 1 d . . . . .
C136 C 0.8590(5) 0.5358(3) 0.28991(19) 0.107(3) Uani 1 1 d . . . . .
H13J H 0.9027 0.5521 0.3081 0.160 Uiso 1 1 calc R U . . .
H13K H 0.8661 0.4986 0.2913 0.160 Uiso 1 1 calc R U . . .
H13L H 0.8016 0.5450 0.2945 0.160 Uiso 1 1 calc R U . . .
N30 N 0.6148(4) 0.5606(2) 0.44292(14) 0.0810(16) Uani 1 1 d . . . . .
C137 C 0.6434(4) 0.5880(2) 0.42657(15) 0.0614(14) Uani 1 1 d . . . . .
C138 C 0.6855(6) 0.6251(3) 0.40414(18) 0.105(3) Uani 1 1 d . . . . .
H13M H 0.7419 0.6352 0.4175 0.157 Uiso 1 1 calc R U . . .
H13N H 0.6491 0.6556 0.3990 0.157 Uiso 1 1 calc R U . . .
H13O H 0.6929 0.6088 0.3813 0.157 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N11 2.439(4) . ?
Ag1 P1 2.4944(10) . ?
Ag1 P2 2.4987(10) . ?
P1 N9 1.654(3) . ?
P1 N1 1.741(3) . ?
P1 N8 1.761(3) . ?
P2 N10 1.651(3) . ?
P2 N4 1.752(3) . ?
P2 N5 1.761(3) . ?
N1 C44 1.394(5) . ?
N1 C1 1.419(4) . ?
N2 C2 1.267(5) . ?
N2 C3 1.424(5) . ?
N3 C11 1.279(5) . ?
N3 C8 1.420(5) . ?
N4 C15 1.386(5) . ?
N4 C12 1.415(5) . ?
N5 C21 1.385(5) . ?
N5 C24 1.424(5) . ?
N6 C25 1.278(5) . ?
N6 C26 1.414(5) . ?
N7 C34 1.279(5) . ?
N7 C31 1.415(5) . ?
N8 C38 1.391(5) . ?
N8 C35 1.419(4) . ?
N9 C50 1.487(5) . ?
N9 C47 1.494(5) . ?
N10 C53B 1.44(3) . ?
N10 C56A 1.472(6) . ?
N10 C53A 1.505(7) . ?
N10 C56B 1.56(3) . ?
N11 C59 1.135(6) . ?
C1 C46 1.359(5) . ?
C1 C2 1.445(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C5 C9 1.506(6) . ?
C6 C7 1.395(6) . ?
C6 C10 1.521(6) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.429(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(5) . ?
C13 C14 1.400(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.509(5) . ?
C16 C21 1.505(5) . ?
C16 C17 1.547(5) . ?
C16 C19 1.559(5) . ?
C17 C18 1.513(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.382(5) . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.430(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(6) . ?
C26 C31 1.394(6) . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(7) . ?
C28 C32 1.513(6) . ?
C29 C30 1.403(6) . ?
C29 C33 1.510(6) . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
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 1.435(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(6) . ?
C36 C37 1.407(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.497(5) . ?
C39 C44 1.512(5) . ?
C39 C40 1.539(5) . ?
C39 C42 1.564(5) . ?
C40 C41 1.509(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.525(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.366(5) . ?
C45 C46 1.407(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.510(6) . ?
C47 C48 1.533(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.521(6) . ?
C50 C52 1.537(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53A C54A 1.514(7) . ?
C53A C55A 1.527(8) . ?
C53A H53A 1.0000 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A C58A 1.520(7) . ?
C56A C57A 1.532(8) . ?
C56A H56A 1.0000 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C53B C54B 1.514(12) . ?
C53B C55B 1.528(12) . ?
C53B H53B 1.0000 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B C58B 1.520(12) . ?
C56B C57B 1.528(12) . ?
C56B H56B 1.0000 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59 C60 1.463(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Ag2 N22 2.439(4) . ?
Ag2 P3 2.4943(10) . ?
Ag2 P4 2.4988(11) . ?
P3 N20 1.650(3) . ?
P3 N19 1.744(3) . ?
P3 N12 1.762(3) . ?
P4 N21 1.643(4) . ?
P4 N16 1.746(3) . ?
P4 N15 1.746(3) . ?
N12 C104 1.394(5) . ?
N12 C61 1.418(5) . ?
N13 C62 1.271(5) . ?
N13 C63 1.417(5) . ?
N14 C71 1.270(5) . ?
N14 C68 1.426(5) . ?
N15 C75 1.401(5) . ?
N15 C72 1.415(5) . ?
N16 C81 1.391(5) . ?
N16 C84 1.411(5) . ?
N17 C85 1.266(5) . ?
N17 C86 1.427(5) . ?
N18 C94 1.270(5) . ?
N18 C91 1.423(5) . ?
N19 C98 1.397(5) . ?
N19 C95 1.414(5) . ?
N20 C107 1.487(5) . ?
N20 C110 1.498(5) . ?
N21 C116 1.488(5) . ?
N21 C113 1.495(5) . ?
N22 C119 1.136(5) . ?
C61 C106 1.367(6) . ?
C61 C62 1.429(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(6) . ?
C63 C68 1.394(6) . ?
C64 C65 1.396(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(6) . ?
C65 C69 1.516(6) . ?
C66 C67 1.390(6) . ?
C66 C70 1.523(6) . ?
C67 C68 1.386(6) . ?
C67 H67 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.433(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.368(6) . ?
C73 C74 1.397(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(6) . ?
C74 H74 0.9500 . ?
C75 C76A 1.502(8) . ?
C75 C76B 1.60(3) . ?
C76A C81 1.519(7) . ?
C76A C79A 1.533(10) . ?
C76A C77A 1.558(9) . ?
C77A C78A 1.519(12) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A C80A 1.523(8) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C76B C79B 1.535(13) . ?
C76B C77B 1.557(13) . ?
C76B C81 1.57(3) . ?
C77B C78B 1.516(16) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B C80B 1.528(12) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81 C82 1.366(6) . ?
C82 C83 1.397(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.437(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.391(5) . ?
C86 C91 1.393(5) . ?
C87 C88 1.393(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.398(6) . ?
C88 C92 1.499(5) . ?
C89 C90 1.400(5) . ?
C89 C93 1.511(5) . ?
C90 C91 1.393(5) . ?
C90 H90 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.431(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.379(5) . ?
C96 C97 1.399(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.361(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.501(5) . ?
C99 C104 1.494(6) . ?
C99 C100 1.542(6) . ?
C99 C102 1.560(6) . ?
C100 C101 1.511(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C102 C103 1.507(7) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C104 C105 1.376(6) . ?
C105 C106 1.386(7) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.515(6) . ?
C107 C109 1.529(6) . ?
C107 H107 1.0000 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C110 C111 1.477(7) . ?
C110 C112 1.500(6) . ?
C110 H110 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C115 1.519(6) . ?
C113 C114 1.528(7) . ?
C113 H113 1.0000 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 C117 1.526(6) . ?
C116 C118 1.528(6) . ?
C116 H116 1.0000 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 C120 1.463(6) . ?
C120 H12J 0.9800 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
S1A O3A 1.405(7) . ?
S1A O1A 1.427(6) . ?
S1A O2A 1.445(7) . ?
S1A C121 1.813(10) . ?
C121 F2A 1.285(10) . ?
C121 F1A 1.323(10) . ?
C121 F3A 1.394(10) . ?
N31A C39A 0.998(14) . ?
C39A C40A 1.294(15) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
N33 C143 0.995(14) . ?
C143 C144 1.279(15) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
S1B O3B 1.401(10) . ?
S1B O1B 1.439(10) . ?
S1B O2B 1.443(10) . ?
S1B C21B 1.801(11) . ?
C21B F2B 1.280(12) . ?
C21B F1B 1.308(12) . ?
C21B F3B 1.370(11) . ?
N31B C39B 1.105(11) . ?
C39B C40B 1.415(13) . ?
C40B H40F 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
S1C O3C 1.411(10) . ?
S1C O1C 1.420(9) . ?
S1C O2C 1.448(10) . ?
S1C C21C 1.804(12) . ?
C21C F2C 1.278(12) . ?
C21C F1C 1.318(12) . ?
C21C F3C 1.381(12) . ?
N31C C39C 1.137(11) . ?
C39C C40C 1.420(11) . ?
C40C H40I 0.9800 . ?
C40C H40J 0.9800 . ?
C40C H40K 0.9800 . ?
S2A O5A 1.402(8) . ?
S2A O4A 1.419(6) . ?
S2A O6A 1.439(8) . ?
S2A C122 1.823(7) . ?
C122 F6A 1.277(8) . ?
C122 F5A 1.324(9) . ?
C122 F4A 1.510(10) . ?
S2B O5B 1.402(11) . ?
S2B O4B 1.419(9) . ?
S2B O6B 1.445(12) . ?
S2B C22B 1.834(10) . ?
C22B F6B 1.259(11) . ?
C22B F5B 1.332(12) . ?
C22B F4B 1.523(13) . ?
S2C O5C 1.396(12) . ?
S2C O4C 1.428(10) . ?
S2C O6C 1.442(12) . ?
S2C C22C 1.823(11) . ?
C22C F6C 1.267(12) . ?
C22C F5C 1.325(13) . ?
C22C F4C 1.524(14) . ?
N24 C125 1.136(7) . ?
C125 C126 1.460(8) . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
N27 C131 1.141(6) . ?
C131 C132 1.422(7) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
N28 C133 1.126(7) . ?
C133 C134 1.437(9) . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
N29 C135 1.140(8) . ?
C135 C136 1.448(10) . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
N30 C137 1.088(7) . ?
C137 C138 1.509(9) . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 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
N11 Ag1 P1 107.66(9) . . ?
N11 Ag1 P2 108.62(9) . . ?
P1 Ag1 P2 143.03(3) . . ?
N9 P1 N1 102.83(15) . . ?
N9 P1 N8 104.95(15) . . ?
N1 P1 N8 95.44(14) . . ?
N9 P1 Ag1 120.97(12) . . ?
N1 P1 Ag1 116.34(11) . . ?
N8 P1 Ag1 112.75(11) . . ?
N10 P2 N4 103.09(16) . . ?
N10 P2 N5 104.35(15) . . ?
N4 P2 N5 95.21(14) . . ?
N10 P2 Ag1 119.55(12) . . ?
N4 P2 Ag1 116.57(10) . . ?
N5 P2 Ag1 114.64(11) . . ?
C44 N1 C1 106.7(3) . . ?
C44 N1 P1 129.4(2) . . ?
C1 N1 P1 122.2(3) . . ?
C2 N2 C3 117.1(3) . . ?
C11 N3 C8 116.4(3) . . ?
C15 N4 C12 107.1(3) . . ?
C15 N4 P2 129.5(2) . . ?
C12 N4 P2 121.6(3) . . ?
C21 N5 C24 107.0(3) . . ?
C21 N5 P2 130.0(2) . . ?
C24 N5 P2 121.0(3) . . ?
C25 N6 C26 118.4(3) . . ?
C34 N7 C31 117.6(3) . . ?
C38 N8 C35 106.9(3) . . ?
C38 N8 P1 130.0(2) . . ?
C35 N8 P1 120.6(3) . . ?
C50 N9 C47 122.4(3) . . ?
C50 N9 P1 116.8(3) . . ?
C47 N9 P1 120.3(3) . . ?
C56A N10 C53A 122.7(4) . . ?
C53B N10 C56B 119.9(19) . . ?
C53B N10 P2 122.3(14) . . ?
C56A N10 P2 118.5(3) . . ?
C53A N10 P2 118.6(3) . . ?
C56B N10 P2 117.3(12) . . ?
C59 N11 Ag1 150.3(3) . . ?
C46 C1 N1 108.0(3) . . ?
C46 C1 C2 125.0(3) . . ?
N1 C1 C2 126.5(3) . . ?
N2 C2 C1 125.1(3) . . ?
N2 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 N2 123.5(4) . . ?
C8 C3 N2 117.6(3) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C9 120.1(4) . . ?
C6 C5 C9 120.7(4) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 C10 120.3(4) . . ?
C5 C6 C10 120.6(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 119.3(3) . . ?
C7 C8 N3 123.4(4) . . ?
C3 C8 N3 117.3(3) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 125.9(3) . . ?
N3 C11 H11 117.1 . . ?
C12 C11 H11 117.1 . . ?
C13 C12 N4 107.9(3) . . ?
C13 C12 C11 123.7(3) . . ?
N4 C12 C11 127.8(3) . . ?
C12 C13 C14 108.1(3) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
C14 C15 N4 108.7(3) . . ?
C14 C15 C16 127.0(4) . . ?
N4 C15 C16 123.9(3) . . ?
C21 C16 C15 111.2(3) . . ?
C21 C16 C17 110.4(3) . . ?
C15 C16 C17 110.1(3) . . ?
C21 C16 C19 109.1(3) . . ?
C15 C16 C19 106.1(3) . . ?
C17 C16 C19 109.9(3) . . ?
C18 C17 C16 115.5(4) . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 116.3(3) . . ?
C20 C19 H19A 108.2 . . ?
C16 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C16 C19 H19B 108.2 . . ?
H19A C19 H19B 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 . . ?
C22 C21 N5 108.9(3) . . ?
C22 C21 C16 127.7(3) . . ?
N5 C21 C16 123.1(3) . . ?
C21 C22 C23 107.7(3) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
C24 C23 C22 108.8(3) . . ?
C24 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
C23 C24 N5 107.6(3) . . ?
C23 C24 C25 125.0(3) . . ?
N5 C24 C25 127.1(3) . . ?
N6 C25 C24 125.3(3) . . ?
N6 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
C27 C26 C31 119.3(4) . . ?
C27 C26 N6 123.0(4) . . ?
C31 C26 N6 117.7(3) . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 C32 121.6(4) . . ?
C27 C28 C32 118.8(4) . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 C33 122.1(4) . . ?
C30 C29 C33 118.7(4) . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C26 119.6(4) . . ?
C30 C31 N7 123.1(4) . . ?
C26 C31 N7 117.4(3) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 125.7(3) . . ?
N7 C34 H34 117.2 . . ?
C35 C34 H34 117.2 . . ?
C36 C35 N8 108.2(3) . . ?
C36 C35 C34 124.8(3) . . ?
N8 C35 C34 126.3(3) . . ?
C35 C36 C37 108.2(3) . . ?
C35 C36 H36 125.9 . . ?
C37 C36 H36 125.9 . . ?
C38 C37 C36 107.9(4) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
C37 C38 N8 108.9(3) . . ?
C37 C38 C39 129.3(4) . . ?
N8 C38 C39 121.5(3) . . ?
C38 C39 C44 111.3(3) . . ?
C38 C39 C40 110.7(3) . . ?
C44 C39 C40 109.9(3) . . ?
C38 C39 C42 108.9(3) . . ?
C44 C39 C42 106.1(3) . . ?
C40 C39 C42 109.9(3) . . ?
C41 C40 C39 114.9(4) . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C39 115.8(3) . . ?
C43 C42 H42A 108.3 . . ?
C39 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C39 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N1 109.0(3) . . ?
C45 C44 C39 127.7(3) . . ?
N1 C44 C39 122.7(3) . . ?
C44 C45 C46 107.7(3) . . ?
C44 C45 H45 126.1 . . ?
C46 C45 H45 126.1 . . ?
C1 C46 C45 108.6(3) . . ?
C1 C46 H46 125.7 . . ?
C45 C46 H46 125.7 . . ?
N9 C47 C49 115.6(3) . . ?
N9 C47 C48 113.1(4) . . ?
C49 C47 C48 110.4(4) . . ?
N9 C47 H47 105.6 . . ?
C49 C47 H47 105.6 . . ?
C48 C47 H47 105.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N9 C50 C51 115.3(4) . . ?
N9 C50 C52 113.9(4) . . ?
C51 C50 C52 110.0(4) . . ?
N9 C50 H50 105.6 . . ?
C51 C50 H50 105.6 . . ?
C52 C50 H50 105.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53A C54A 113.8(5) . . ?
N10 C53A C55A 114.1(5) . . ?
C54A C53A C55A 110.3(4) . . ?
N10 C53A H53A 106.0 . . ?
C54A C53A H53A 106.0 . . ?
C55A C53A H53A 106.0 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N10 C56A C58A 114.5(5) . . ?
N10 C56A C57A 114.4(5) . . ?
C58A C56A C57A 109.6(4) . . ?
N10 C56A H56A 105.9 . . ?
C58A C56A H56A 105.9 . . ?
C57A C56A H56A 105.9 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56A C58A H58A 109.5 . . ?
C56A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C56A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
N10 C53B C54B 118(3) . . ?
N10 C53B C55B 113(3) . . ?
C54B C53B C55B 110.0(14) . . ?
N10 C53B H53B 104.8 . . ?
C54B C53B H53B 104.8 . . ?
C55B C53B H53B 104.8 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C58B C56B C57B 109.7(14) . . ?
C58B C56B N10 114(2) . . ?
C57B C56B N10 120(2) . . ?
C58B C56B H56B 104.0 . . ?
C57B C56B H56B 104.0 . . ?
N10 C56B H56B 104.0 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56B C58B H58D 109.5 . . ?
C56B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C56B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
N11 C59 C60 179.4(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N22 Ag2 P3 109.81(9) . . ?
N22 Ag2 P4 109.87(9) . . ?
P3 Ag2 P4 139.24(3) . . ?
N20 P3 N19 102.46(16) . . ?
N20 P3 N12 104.44(16) . . ?
N19 P3 N12 95.58(15) . . ?
N20 P3 Ag2 120.90(12) . . ?
N19 P3 Ag2 116.08(11) . . ?
N12 P3 Ag2 113.78(11) . . ?
N21 P4 N16 104.30(17) . . ?
N21 P4 N15 103.03(17) . . ?
N16 P4 N15 95.50(15) . . ?
N21 P4 Ag2 121.55(12) . . ?
N16 P4 Ag2 116.76(12) . . ?
N15 P4 Ag2 111.86(13) . . ?
C104 N12 C61 107.3(3) . . ?
C104 N12 P3 129.8(3) . . ?
C61 N12 P3 121.4(3) . . ?
C62 N13 C63 119.5(3) . . ?
C71 N14 C68 117.5(3) . . ?
C75 N15 C72 106.8(3) . . ?
C75 N15 P4 129.0(3) . . ?
C72 N15 P4 121.7(3) . . ?
C81 N16 C84 106.7(3) . . ?
C81 N16 P4 130.6(3) . . ?
C84 N16 P4 121.6(3) . . ?
C85 N17 C86 117.4(3) . . ?
C94 N18 C91 117.8(3) . . ?
C98 N19 C95 107.1(3) . . ?
C98 N19 P3 129.3(3) . . ?
C95 N19 P3 120.9(2) . . ?
C107 N20 C110 122.4(3) . . ?
C107 N20 P3 117.4(3) . . ?
C110 N20 P3 120.0(3) . . ?
C116 N21 C113 122.4(3) . . ?
C116 N21 P4 117.7(3) . . ?
C113 N21 P4 119.9(3) . . ?
C119 N22 Ag2 154.8(3) . . ?
C106 C61 N12 107.5(4) . . ?
C106 C61 C62 125.8(4) . . ?
N12 C61 C62 126.1(4) . . ?
N13 C62 C61 124.9(4) . . ?
N13 C62 H62 117.6 . . ?
C61 C62 H62 117.6 . . ?
C64 C63 C68 119.3(4) . . ?
C64 C63 N13 123.3(4) . . ?
C68 C63 N13 117.4(4) . . ?
C63 C64 C65 121.1(4) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 119.3(4) . . ?
C66 C65 C69 121.8(4) . . ?
C64 C65 C69 118.9(4) . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 C70 119.3(4) . . ?
C65 C66 C70 121.2(4) . . ?
C68 C67 C66 121.4(4) . . ?
C68 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C67 C68 C63 119.5(4) . . ?
C67 C68 N14 123.5(4) . . ?
C63 C68 N14 117.1(4) . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N14 C71 C72 126.7(4) . . ?
N14 C71 H71 116.6 . . ?
C72 C71 H71 116.6 . . ?
C73 C72 N15 107.9(4) . . ?
C73 C72 C71 124.5(4) . . ?
N15 C72 C71 126.9(4) . . ?
C72 C73 C74 108.7(4) . . ?
C72 C73 H73 125.6 . . ?
C74 C73 H73 125.6 . . ?
C75 C74 C73 108.0(4) . . ?
C75 C74 H74 126.0 . . ?
C73 C74 H74 126.0 . . ?
C74 C75 N15 108.5(4) . . ?
C74 C75 C76A 128.6(4) . . ?
N15 C75 C76A 121.2(4) . . ?
C74 C75 C76B 121.9(10) . . ?
N15 C75 C76B 129.3(10) . . ?
C75 C76A C81 112.1(4) . . ?
C75 C76A C79A 108.2(6) . . ?
C81 C76A C79A 111.4(6) . . ?
C75 C76A C77A 108.0(6) . . ?
C81 C76A C77A 107.0(6) . . ?
C79A C76A C77A 110.1(5) . . ?
C78A C77A C76A 116.5(5) . . ?
C78A C77A H77A 108.2 . . ?
C76A C77A H77A 108.2 . . ?
C78A C77A H77B 108.2 . . ?
C76A C77A H77B 108.2 . . ?
H77A C77A H77B 107.3 . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C80A C79A C76A 117.9(6) . . ?
C80A C79A H79A 107.8 . . ?
C76A C79A H79A 107.8 . . ?
C80A C79A H79B 107.8 . . ?
C76A C79A H79B 107.8 . . ?
H79A C79A H79B 107.2 . . ?
C79A C80A H80A 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79B C76B C77B 108.4(13) . . ?
C79B C76B C81 101.4(16) . . ?
C77B C76B C81 125(2) . . ?
C79B C76B C75 102.0(18) . . ?
C77B C76B C75 113(2) . . ?
C81 C76B C75 104.6(13) . . ?
C78B C77B C76B 116.7(15) . . ?
C78B C77B H77C 108.1 . . ?
C76B C77B H77C 108.1 . . ?
C78B C77B H77D 108.1 . . ?
C76B C77B H77D 108.1 . . ?
H77C C77B H77D 107.3 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C80B C79B C76B 116.6(13) . . ?
C80B C79B H79C 108.1 . . ?
C76B C79B H79C 108.1 . . ?
C80B C79B H79D 108.1 . . ?
C76B C79B H79D 108.1 . . ?
H79C C79B H79D 107.3 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C82 C81 N16 109.3(4) . . ?
C82 C81 C76A 128.7(4) . . ?
N16 C81 C76A 120.9(4) . . ?
C82 C81 C76B 121.0(11) . . ?
N16 C81 C76B 129.1(10) . . ?
C81 C82 C83 107.7(4) . . ?
C81 C82 H82 126.2 . . ?
C83 C82 H82 126.2 . . ?
C84 C83 C82 108.6(4) . . ?
C84 C83 H83 125.7 . . ?
C82 C83 H83 125.7 . . ?
C83 C84 N16 107.8(3) . . ?
C83 C84 C85 125.2(3) . . ?
N16 C84 C85 127.0(3) . . ?
N17 C85 C84 124.8(3) . . ?
N17 C85 H85 117.6 . . ?
C84 C85 H85 117.6 . . ?
C87 C86 C91 119.1(3) . . ?
C87 C86 N17 122.7(4) . . ?
C91 C86 N17 118.1(3) . . ?
C86 C87 C88 122.1(4) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C87 C88 C89 118.9(3) . . ?
C87 C88 C92 120.1(4) . . ?
C89 C88 C92 120.9(4) . . ?
C88 C89 C90 119.0(3) . . ?
C88 C89 C93 121.2(3) . . ?
C90 C89 C93 119.8(4) . . ?
C91 C90 C89 121.6(4) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C86 C91 C90 119.3(3) . . ?
C86 C91 N18 117.3(3) . . ?
C90 C91 N18 123.4(3) . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N18 C94 C95 124.9(3) . . ?
N18 C94 H94 117.6 . . ?
C95 C94 H94 117.6 . . ?
C96 C95 N19 107.7(3) . . ?
C96 C95 C94 124.6(3) . . ?
N19 C95 C94 126.9(3) . . ?
C95 C96 C97 107.9(3) . . ?
C95 C96 H96 126.0 . . ?
C97 C96 H96 126.0 . . ?
C98 C97 C96 108.7(3) . . ?
C98 C97 H97 125.6 . . ?
C96 C97 H97 125.6 . . ?
C97 C98 N19 108.6(3) . . ?
C97 C98 C99 128.8(4) . . ?
N19 C98 C99 122.2(3) . . ?
C104 C99 C98 111.9(3) . . ?
C104 C99 C100 110.9(4) . . ?
C98 C99 C100 109.1(3) . . ?
C104 C99 C102 110.0(4) . . ?
C98 C99 C102 105.6(4) . . ?
C100 C99 C102 109.3(4) . . ?
C101 C100 C99 115.6(4) . . ?
C101 C100 H10D 108.4 . . ?
C99 C100 H10D 108.4 . . ?
C101 C100 H10E 108.4 . . ?
C99 C100 H10E 108.4 . . ?
H10D C100 H10E 107.4 . . ?
C100 C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C103 C102 C99 116.3(5) . . ?
C103 C102 H10I 108.2 . . ?
C99 C102 H10I 108.2 . . ?
C103 C102 H10J 108.2 . . ?
C99 C102 H10J 108.2 . . ?
H10I C102 H10J 107.4 . . ?
C102 C103 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
H10K C103 H10M 109.5 . . ?
H10L C103 H10M 109.5 . . ?
C105 C104 N12 107.7(4) . . ?
C105 C104 C99 129.6(4) . . ?
N12 C104 C99 122.4(3) . . ?
C104 C105 C106 108.8(4) . . ?
C104 C105 H105 125.6 . . ?
C106 C105 H105 125.6 . . ?
C61 C106 C105 108.6(4) . . ?
C61 C106 H106 125.7 . . ?
C105 C106 H106 125.7 . . ?
N20 C107 C108 114.9(3) . . ?
N20 C107 C109 112.1(4) . . ?
C108 C107 C109 110.7(3) . . ?
N20 C107 H107 106.2 . . ?
C108 C107 H107 106.2 . . ?
C109 C107 H107 106.2 . . ?
C107 C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
H10N C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C107 C109 H10S 109.5 . . ?
H10Q C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C111 C110 N20 114.7(4) . . ?
C111 C110 C112 114.0(4) . . ?
N20 C110 C112 116.0(4) . . ?
C111 C110 H110 103.3 . . ?
N20 C110 H110 103.3 . . ?
C112 C110 H110 103.3 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N21 C113 C115 113.3(4) . . ?
N21 C113 C114 114.6(3) . . ?
C115 C113 C114 111.7(4) . . ?
N21 C113 H113 105.4 . . ?
C115 C113 H113 105.4 . . ?
C114 C113 H113 105.4 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
N21 C116 C117 113.4(3) . . ?
N21 C116 C118 114.4(3) . . ?
C117 C116 C118 110.0(4) . . ?
N21 C116 H116 106.1 . . ?
C117 C116 H116 106.1 . . ?
C118 C116 H116 106.1 . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C116 C118 H11P 109.5 . . ?
C116 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C116 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
N22 C119 C120 178.7(5) . . ?
C119 C120 H12J 109.5 . . ?
C119 C120 H12K 109.5 . . ?
H12J C120 H12K 109.5 . . ?
C119 C120 H12L 109.5 . . ?
H12J C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
O3A S1A O1A 116.5(5) . . ?
O3A S1A O2A 114.8(5) . . ?
O1A S1A O2A 114.1(4) . . ?
O3A S1A C121 103.0(4) . . ?
O1A S1A C121 102.1(4) . . ?
O2A S1A C121 103.8(5) . . ?
F2A C121 F1A 106.6(8) . . ?
F2A C121 F3A 105.8(7) . . ?
F1A C121 F3A 111.4(9) . . ?
F2A C121 S1A 109.9(7) . . ?
F1A C121 S1A 113.1(6) . . ?
F3A C121 S1A 109.8(6) . . ?
N31A C39A C40A 166(2) . . ?
C39A C40A H40C 109.5 . . ?
C39A C40A H40D 109.5 . . ?
H40C C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40C C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
N33 C143 C144 164(2) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
O3B S1B O1B 116.0(10) . . ?
O3B S1B O2B 117.1(10) . . ?
O1B S1B O2B 111.3(9) . . ?
O3B S1B C21B 106.3(9) . . ?
O1B S1B C21B 101.9(8) . . ?
O2B S1B C21B 101.6(8) . . ?
F2B C21B F1B 108.9(12) . . ?
F2B C21B F3B 104.2(11) . . ?
F1B C21B F3B 113.9(12) . . ?
F2B C21B S1B 104.8(10) . . ?
F1B C21B S1B 111.2(9) . . ?
F3B C21B S1B 113.1(10) . . ?
N31B C39B C40B 165(3) . . ?
C39B C40B H40F 109.5 . . ?
C39B C40B H40G 109.5 . . ?
H40F C40B H40G 109.5 . . ?
C39B C40B H40H 109.5 . . ?
H40F C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
O3C S1C O1C 115.8(10) . . ?
O3C S1C O2C 114.2(10) . . ?
O1C S1C O2C 113.7(10) . . ?
O3C S1C C21C 104.6(8) . . ?
O1C S1C C21C 104.7(8) . . ?
O2C S1C C21C 101.8(8) . . ?
F2C C21C F1C 111.4(13) . . ?
F2C C21C F3C 100.9(12) . . ?
F1C C21C F3C 111.0(13) . . ?
F2C C21C S1C 108.5(11) . . ?
F1C C21C S1C 110.1(10) . . ?
F3C C21C S1C 114.6(11) . . ?
N31C C39C C40C 174(3) . . ?
C39C C40C H40I 109.5 . . ?
C39C C40C H40J 109.5 . . ?
H40I C40C H40J 109.5 . . ?
C39C C40C H40K 109.5 . . ?
H40I C40C H40K 109.5 . . ?
H40J C40C H40K 109.5 . . ?
O5A S2A O4A 111.5(5) . . ?
O5A S2A O6A 115.0(6) . . ?
O4A S2A O6A 118.1(5) . . ?
O5A S2A C122 103.5(4) . . ?
O4A S2A C122 106.0(4) . . ?
O6A S2A C122 100.4(5) . . ?
F6A C122 F5A 111.3(7) . . ?
F6A C122 F4A 113.9(6) . . ?
F5A C122 F4A 102.7(7) . . ?
F6A C122 S2A 113.4(5) . . ?
F5A C122 S2A 112.5(5) . . ?
F4A C122 S2A 102.3(5) . . ?
O5B S2B O4B 113.2(9) . . ?
O5B S2B O6B 109.4(10) . . ?
O4B S2B O6B 127.0(10) . . ?
O5B S2B C22B 101.6(9) . . ?
O4B S2B C22B 105.9(7) . . ?
O6B S2B C22B 94.7(9) . . ?
F6B C22B F5B 111.5(12) . . ?
F6B C22B F4B 117.0(12) . . ?
F5B C22B F4B 102.2(11) . . ?
F6B C22B S2B 110.3(9) . . ?
F5B C22B S2B 111.1(10) . . ?
F4B C22B S2B 104.5(9) . . ?
O5C S2C O4C 112.4(12) . . ?
O5C S2C O6C 113.3(13) . . ?
O4C S2C O6C 120.6(13) . . ?
O5C S2C C22C 103.9(11) . . ?
O4C S2C C22C 105.3(10) . . ?
O6C S2C C22C 98.4(10) . . ?
F6C C22C F5C 110.2(14) . . ?
F6C C22C F4C 113.3(14) . . ?
F5C C22C F4C 104.5(13) . . ?
F6C C22C S2C 113.4(12) . . ?
F5C C22C S2C 112.0(12) . . ?
F4C C22C S2C 103.0(10) . . ?
N24 C125 C126 178.0(7) . . ?
C125 C126 H12D 109.5 . . ?
C125 C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
N27 C131 C132 179.8(8) . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N28 C133 C134 178.5(6) . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N29 C135 C136 178.9(8) . . ?
C135 C136 H13J 109.5 . . ?
C135 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C135 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
N30 C137 C138 178.3(7) . . ?
C137 C138 H13M 109.5 . . ?
C137 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C137 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 P1 N1 C44 98.4(3) . . . . ?
N8 P1 N1 C44 -8.4(3) . . . . ?
Ag1 P1 N1 C44 -127.1(3) . . . . ?
N9 P1 N1 C1 -64.6(3) . . . . ?
N8 P1 N1 C1 -171.3(3) . . . . ?
Ag1 P1 N1 C1 70.0(3) . . . . ?
N10 P2 N4 C15 -96.8(3) . . . . ?
N5 P2 N4 C15 9.3(3) . . . . ?
Ag1 P2 N4 C15 130.2(3) . . . . ?
N10 P2 N4 C12 65.9(3) . . . . ?
N5 P2 N4 C12 171.9(3) . . . . ?
Ag1 P2 N4 C12 -67.2(3) . . . . ?
N10 P2 N5 C21 95.3(3) . . . . ?
N4 P2 N5 C21 -9.7(3) . . . . ?
Ag1 P2 N5 C21 -132.1(3) . . . . ?
N10 P2 N5 C24 -66.6(3) . . . . ?
N4 P2 N5 C24 -171.6(3) . . . . ?
Ag1 P2 N5 C24 66.0(3) . . . . ?
N9 P1 N8 C38 -95.0(3) . . . . ?
N1 P1 N8 C38 9.8(3) . . . . ?
Ag1 P1 N8 C38 131.4(3) . . . . ?
N9 P1 N8 C35 64.3(3) . . . . ?
N1 P1 N8 C35 169.1(3) . . . . ?
Ag1 P1 N8 C35 -69.3(3) . . . . ?
N1 P1 N9 C50 147.8(3) . . . . ?
N8 P1 N9 C50 -112.9(3) . . . . ?
Ag1 P1 N9 C50 15.9(3) . . . . ?
N1 P1 N9 C47 -40.4(3) . . . . ?
N8 P1 N9 C47 58.9(3) . . . . ?
Ag1 P1 N9 C47 -172.3(2) . . . . ?
N4 P2 N10 C53B 65.3(13) . . . . ?
N5 P2 N10 C53B -33.7(13) . . . . ?
Ag1 P2 N10 C53B -163.5(13) . . . . ?
N4 P2 N10 C56A -141.9(4) . . . . ?
N5 P2 N10 C56A 119.1(4) . . . . ?
Ag1 P2 N10 C56A -10.7(4) . . . . ?
N4 P2 N10 C53A 43.5(4) . . . . ?
N5 P2 N10 C53A -55.4(4) . . . . ?
Ag1 P2 N10 C53A 174.8(3) . . . . ?
N4 P2 N10 C56B -122.2(11) . . . . ?
N5 P2 N10 C56B 138.9(11) . . . . ?
Ag1 P2 N10 C56B 9.1(11) . . . . ?
C44 N1 C1 C46 0.2(4) . . . . ?
P1 N1 C1 C46 166.5(3) . . . . ?
C44 N1 C1 C2 172.7(4) . . . . ?
P1 N1 C1 C2 -21.0(5) . . . . ?
C3 N2 C2 C1 -174.2(3) . . . . ?
C46 C1 C2 N2 169.3(4) . . . . ?
N1 C1 C2 N2 -1.9(6) . . . . ?
C2 N2 C3 C4 -61.5(5) . . . . ?
C2 N2 C3 C8 117.8(4) . . . . ?
C8 C3 C4 C5 0.1(6) . . . . ?
N2 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 C9 179.6(4) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C9 C5 C6 C7 -179.9(4) . . . . ?
C4 C5 C6 C10 180.0(4) . . . . ?
C9 C5 C6 C10 -0.5(6) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C10 C6 C7 C8 -178.9(4) . . . . ?
C6 C7 C8 C3 -1.2(6) . . . . ?
C6 C7 C8 N3 179.8(3) . . . . ?
C4 C3 C8 C7 0.9(5) . . . . ?
N2 C3 C8 C7 -178.4(3) . . . . ?
C4 C3 C8 N3 180.0(3) . . . . ?
N2 C3 C8 N3 0.6(5) . . . . ?
C11 N3 C8 C7 57.4(5) . . . . ?
C11 N3 C8 C3 -121.6(4) . . . . ?
C8 N3 C11 C12 175.9(3) . . . . ?
C15 N4 C12 C13 -0.7(4) . . . . ?
P2 N4 C12 C13 -166.7(3) . . . . ?
C15 N4 C12 C11 -172.3(4) . . . . ?
P2 N4 C12 C11 21.7(5) . . . . ?
N3 C11 C12 C13 -167.6(4) . . . . ?
N3 C11 C12 N4 2.8(6) . . . . ?
N4 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 171.8(3) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 N4 -1.5(4) . . . . ?
C13 C14 C15 C16 -173.8(4) . . . . ?
C12 N4 C15 C14 1.3(4) . . . . ?
P2 N4 C15 C14 165.9(3) . . . . ?
C12 N4 C15 C16 173.9(3) . . . . ?
P2 N4 C15 C16 -21.5(5) . . . . ?
C14 C15 C16 C21 -160.8(4) . . . . ?
N4 C15 C16 C21 28.0(5) . . . . ?
C14 C15 C16 C17 -38.1(5) . . . . ?
N4 C15 C16 C17 150.7(3) . . . . ?
C14 C15 C16 C19 80.7(5) . . . . ?
N4 C15 C16 C19 -90.4(4) . . . . ?
C21 C16 C17 C18 62.1(4) . . . . ?
C15 C16 C17 C18 -61.0(4) . . . . ?
C19 C16 C17 C18 -177.5(3) . . . . ?
C21 C16 C19 C20 65.0(4) . . . . ?
C15 C16 C19 C20 -175.1(3) . . . . ?
C17 C16 C19 C20 -56.1(4) . . . . ?
C24 N5 C21 C22 -0.4(4) . . . . ?
P2 N5 C21 C22 -164.3(3) . . . . ?
C24 N5 C21 C16 -174.1(3) . . . . ?
P2 N5 C21 C16 22.1(5) . . . . ?
C15 C16 C21 C22 159.5(4) . . . . ?
C17 C16 C21 C22 37.0(5) . . . . ?
C19 C16 C21 C22 -83.9(5) . . . . ?
C15 C16 C21 N5 -28.1(5) . . . . ?
C17 C16 C21 N5 -150.6(3) . . . . ?
C19 C16 C21 N5 88.6(4) . . . . ?
N5 C21 C22 C23 0.3(4) . . . . ?
C16 C21 C22 C23 173.6(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 N5 -0.2(4) . . . . ?
C22 C23 C24 C25 -173.9(4) . . . . ?
C21 N5 C24 C23 0.4(4) . . . . ?
P2 N5 C24 C23 166.0(3) . . . . ?
C21 N5 C24 C25 173.9(4) . . . . ?
P2 N5 C24 C25 -20.5(5) . . . . ?
C26 N6 C25 C24 -175.1(4) . . . . ?
C23 C24 C25 N6 170.1(4) . . . . ?
N5 C24 C25 N6 -2.3(6) . . . . ?
C25 N6 C26 C27 -59.3(5) . . . . ?
C25 N6 C26 C31 119.0(4) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
N6 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C28 C32 179.9(4) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C32 C28 C29 C30 180.0(4) . . . . ?
C27 C28 C29 C33 -179.9(4) . . . . ?
C32 C28 C29 C33 -0.1(6) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C33 C29 C30 C31 -179.5(4) . . . . ?
C29 C30 C31 C26 -0.8(6) . . . . ?
C29 C30 C31 N7 -178.8(4) . . . . ?
C27 C26 C31 C30 0.6(6) . . . . ?
N6 C26 C31 C30 -177.8(3) . . . . ?
C27 C26 C31 N7 178.8(3) . . . . ?
N6 C26 C31 N7 0.4(5) . . . . ?
C34 N7 C31 C30 49.1(5) . . . . ?
C34 N7 C31 C26 -129.0(4) . . . . ?
C31 N7 C34 C35 175.2(4) . . . . ?
C38 N8 C35 C36 0.8(4) . . . . ?
P1 N8 C35 C36 -162.7(3) . . . . ?
C38 N8 C35 C34 -170.0(4) . . . . ?
P1 N8 C35 C34 26.5(5) . . . . ?
N7 C34 C35 C36 -162.5(4) . . . . ?
N7 C34 C35 N8 6.8(6) . . . . ?
N8 C35 C36 C37 -0.8(4) . . . . ?
C34 C35 C36 C37 170.2(4) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C36 C37 C38 N8 0.1(4) . . . . ?
C36 C37 C38 C39 -172.9(4) . . . . ?
C35 N8 C38 C37 -0.6(4) . . . . ?
P1 N8 C38 C37 160.9(3) . . . . ?
C35 N8 C38 C39 173.1(3) . . . . ?
P1 N8 C38 C39 -25.5(5) . . . . ?
C37 C38 C39 C44 -154.2(4) . . . . ?
N8 C38 C39 C44 33.7(5) . . . . ?
C37 C38 C39 C40 -31.6(5) . . . . ?
N8 C38 C39 C40 156.2(3) . . . . ?
C37 C38 C39 C42 89.3(5) . . . . ?
N8 C38 C39 C42 -82.9(4) . . . . ?
C38 C39 C40 C41 -62.5(4) . . . . ?
C44 C39 C40 C41 60.8(4) . . . . ?
C42 C39 C40 C41 177.2(3) . . . . ?
C38 C39 C42 C43 -65.8(4) . . . . ?
C44 C39 C42 C43 174.3(3) . . . . ?
C40 C39 C42 C43 55.6(4) . . . . ?
C1 N1 C44 C45 -0.7(4) . . . . ?
P1 N1 C44 C45 -165.6(3) . . . . ?
C1 N1 C44 C39 -172.3(3) . . . . ?
P1 N1 C44 C39 22.7(5) . . . . ?
C38 C39 C44 C45 157.3(4) . . . . ?
C40 C39 C44 C45 34.3(5) . . . . ?
C42 C39 C44 C45 -84.4(4) . . . . ?
C38 C39 C44 N1 -32.7(5) . . . . ?
C40 C39 C44 N1 -155.7(3) . . . . ?
C42 C39 C44 N1 85.6(4) . . . . ?
N1 C44 C45 C46 0.8(4) . . . . ?
C39 C44 C45 C46 172.0(4) . . . . ?
N1 C1 C46 C45 0.3(4) . . . . ?
C2 C1 C46 C45 -172.3(4) . . . . ?
C44 C45 C46 C1 -0.7(5) . . . . ?
C50 N9 C47 C49 78.4(5) . . . . ?
P1 N9 C47 C49 -92.9(4) . . . . ?
C50 N9 C47 C48 -50.3(5) . . . . ?
P1 N9 C47 C48 138.4(3) . . . . ?
C47 N9 C50 C51 76.1(5) . . . . ?
P1 N9 C50 C51 -112.3(4) . . . . ?
C47 N9 C50 C52 -52.4(5) . . . . ?
P1 N9 C50 C52 119.2(3) . . . . ?
C56A N10 C53A C54A 50.4(7) . . . . ?
P2 N10 C53A C54A -135.3(4) . . . . ?
C56A N10 C53A C55A -77.4(6) . . . . ?
P2 N10 C53A C55A 96.8(5) . . . . ?
C53A N10 C56A C58A 49.8(7) . . . . ?
P2 N10 C56A C58A -124.5(4) . . . . ?
C53A N10 C56A C57A -77.8(6) . . . . ?
P2 N10 C56A C57A 107.9(5) . . . . ?
C56B N10 C53B C54B -44(3) . . . . ?
P2 N10 C53B C54B 128(2) . . . . ?
C56B N10 C53B C55B 86(3) . . . . ?
P2 N10 C53B C55B -102(3) . . . . ?
C53B N10 C56B C58B -63(3) . . . . ?
P2 N10 C56B C58B 124(2) . . . . ?
C53B N10 C56B C57B 69(3) . . . . ?
P2 N10 C56B C57B -104(2) . . . . ?
N20 P3 N12 C104 98.2(4) . . . . ?
N19 P3 N12 C104 -6.3(4) . . . . ?
Ag2 P3 N12 C104 -128.0(3) . . . . ?
N20 P3 N12 C61 -65.9(3) . . . . ?
N19 P3 N12 C61 -170.3(3) . . . . ?
Ag2 P3 N12 C61 68.0(3) . . . . ?
N21 P4 N15 C75 -90.9(4) . . . . ?
N16 P4 N15 C75 15.2(4) . . . . ?
Ag2 P4 N15 C75 136.9(4) . . . . ?
N21 P4 N15 C72 68.9(4) . . . . ?
N16 P4 N15 C72 174.9(3) . . . . ?
Ag2 P4 N15 C72 -63.3(4) . . . . ?
N21 P4 N16 C81 93.0(4) . . . . ?
N15 P4 N16 C81 -12.0(4) . . . . ?
Ag2 P4 N16 C81 -129.8(4) . . . . ?
N21 P4 N16 C84 -73.2(3) . . . . ?
N15 P4 N16 C84 -178.2(3) . . . . ?
Ag2 P4 N16 C84 63.9(3) . . . . ?
N20 P3 N19 C98 -96.7(3) . . . . ?
N12 P3 N19 C98 9.4(3) . . . . ?
Ag2 P3 N19 C98 129.4(3) . . . . ?
N20 P3 N19 C95 62.1(3) . . . . ?
N12 P3 N19 C95 168.3(3) . . . . ?
Ag2 P3 N19 C95 -71.8(3) . . . . ?
N19 P3 N20 C107 -142.0(3) . . . . ?
N12 P3 N20 C107 118.8(3) . . . . ?
Ag2 P3 N20 C107 -10.9(3) . . . . ?
N19 P3 N20 C110 43.2(3) . . . . ?
N12 P3 N20 C110 -56.0(3) . . . . ?
Ag2 P3 N20 C110 174.3(3) . . . . ?
N16 P4 N21 C116 128.1(3) . . . . ?
N15 P4 N21 C116 -132.6(3) . . . . ?
Ag2 P4 N21 C116 -6.5(3) . . . . ?
N16 P4 N21 C113 -48.7(3) . . . . ?
N15 P4 N21 C113 50.5(3) . . . . ?
Ag2 P4 N21 C113 176.7(2) . . . . ?
C104 N12 C61 C106 0.1(5) . . . . ?
P3 N12 C61 C106 167.3(3) . . . . ?
C104 N12 C61 C62 171.2(4) . . . . ?
P3 N12 C61 C62 -21.6(6) . . . . ?
C63 N13 C62 C61 -174.9(4) . . . . ?
C106 C61 C62 N13 165.2(5) . . . . ?
N12 C61 C62 N13 -4.3(7) . . . . ?
C62 N13 C63 C64 -56.2(5) . . . . ?
C62 N13 C63 C68 123.4(4) . . . . ?
C68 C63 C64 C65 0.4(5) . . . . ?
N13 C63 C64 C65 -180.0(3) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C63 C64 C65 C69 -178.7(3) . . . . ?
C64 C65 C66 C67 -0.9(6) . . . . ?
C69 C65 C66 C67 178.1(4) . . . . ?
C64 C65 C66 C70 179.2(4) . . . . ?
C69 C65 C66 C70 -1.7(6) . . . . ?
C65 C66 C67 C68 0.8(6) . . . . ?
C70 C66 C67 C68 -179.4(4) . . . . ?
C66 C67 C68 C63 0.0(6) . . . . ?
C66 C67 C68 N14 -179.2(4) . . . . ?
C64 C63 C68 C67 -0.6(5) . . . . ?
N13 C63 C68 C67 179.8(3) . . . . ?
C64 C63 C68 N14 178.6(3) . . . . ?
N13 C63 C68 N14 -1.0(5) . . . . ?
C71 N14 C68 C67 58.9(5) . . . . ?
C71 N14 C68 C63 -120.3(4) . . . . ?
C68 N14 C71 C72 174.9(4) . . . . ?
C75 N15 C72 C73 -0.8(5) . . . . ?
P4 N15 C72 C73 -164.5(3) . . . . ?
C75 N15 C72 C71 -172.1(4) . . . . ?
P4 N15 C72 C71 24.2(6) . . . . ?
N14 C71 C72 C73 -166.3(5) . . . . ?
N14 C71 C72 N15 3.5(8) . . . . ?
N15 C72 C73 C74 0.2(6) . . . . ?
C71 C72 C73 C74 171.7(5) . . . . ?
C72 C73 C74 C75 0.5(6) . . . . ?
C73 C74 C75 N15 -1.0(6) . . . . ?
C73 C74 C75 C76A -165.9(6) . . . . ?
C73 C74 C75 C76B 173.1(9) . . . . ?
C72 N15 C75 C74 1.2(5) . . . . ?
P4 N15 C75 C74 163.2(4) . . . . ?
C72 N15 C75 C76A 167.4(5) . . . . ?
P4 N15 C75 C76A -30.5(7) . . . . ?
C72 N15 C75 C76B -172.4(9) . . . . ?
P4 N15 C75 C76B -10.3(11) . . . . ?
C74 C75 C76A C81 -161.7(6) . . . . ?
N15 C75 C76A C81 35.1(9) . . . . ?
C74 C75 C76A C79A 75.1(8) . . . . ?
N15 C75 C76A C79A -88.1(6) . . . . ?
C74 C75 C76A C77A -44.0(9) . . . . ?
N15 C75 C76A C77A 152.7(5) . . . . ?
C75 C76A C77A C78A -58.7(7) . . . . ?
C81 C76A C77A C78A 62.2(7) . . . . ?
C79A C76A C77A C78A -176.6(6) . . . . ?
C75 C76A C79A C80A 178.9(5) . . . . ?
C81 C76A C79A C80A 55.3(7) . . . . ?
C77A C76A C79A C80A -63.3(8) . . . . ?
C74 C75 C76B C79B 79.6(14) . . . . ?
N15 C75 C76B C79B -107.5(14) . . . . ?
C74 C75 C76B C77B -36.5(17) . . . . ?
N15 C75 C76B C77B 136.4(14) . . . . ?
C74 C75 C76B C81 -175.0(6) . . . . ?
N15 C75 C76B C81 -2.2(15) . . . . ?
C79B C76B C77B C78B 178(4) . . . . ?
C81 C76B C77B C78B 59(5) . . . . ?
C75 C76B C77B C78B -70(4) . . . . ?
C77B C76B C79B C80B 177(3) . . . . ?
C81 C76B C79B C80B -50(3) . . . . ?
C75 C76B C79B C80B 58(3) . . . . ?
C84 N16 C81 C82 -0.1(5) . . . . ?
P4 N16 C81 C82 -167.9(3) . . . . ?
C84 N16 C81 C76A -168.8(5) . . . . ?
P4 N16 C81 C76A 23.4(7) . . . . ?
C84 N16 C81 C76B 170.7(9) . . . . ?
P4 N16 C81 C76B 3.0(11) . . . . ?
C75 C76A C81 C82 162.1(5) . . . . ?
C79A C76A C81 C82 -76.5(8) . . . . ?
C77A C76A C81 C82 43.9(9) . . . . ?
C75 C76A C81 N16 -31.6(9) . . . . ?
C79A C76A C81 N16 89.8(6) . . . . ?
C77A C76A C81 N16 -149.8(5) . . . . ?
C79B C76B C81 C82 -78.5(16) . . . . ?
C77B C76B C81 C82 44(2) . . . . ?
C75 C76B C81 C82 175.6(6) . . . . ?
C79B C76B C81 N16 111.6(14) . . . . ?
C77B C76B C81 N16 -126(2) . . . . ?
C75 C76B C81 N16 5.7(15) . . . . ?
N16 C81 C82 C83 -0.1(5) . . . . ?
C76A C81 C82 C83 167.5(6) . . . . ?
C76B C81 C82 C83 -171.8(8) . . . . ?
C81 C82 C83 C84 0.3(5) . . . . ?
C82 C83 C84 N16 -0.3(5) . . . . ?
C82 C83 C84 C85 -179.0(4) . . . . ?
C81 N16 C84 C83 0.2(5) . . . . ?
P4 N16 C84 C83 169.4(3) . . . . ?
C81 N16 C84 C85 178.9(4) . . . . ?
P4 N16 C84 C85 -12.0(6) . . . . ?
C86 N17 C85 C84 -176.1(4) . . . . ?
C83 C84 C85 N17 180.0(4) . . . . ?
N16 C84 C85 N17 1.6(7) . . . . ?
C85 N17 C86 C87 -76.1(5) . . . . ?
C85 N17 C86 C91 104.8(4) . . . . ?
C91 C86 C87 C88 -0.3(6) . . . . ?
N17 C86 C87 C88 -179.3(3) . . . . ?
C86 C87 C88 C89 -0.4(6) . . . . ?
C86 C87 C88 C92 178.2(4) . . . . ?
C87 C88 C89 C90 0.7(5) . . . . ?
C92 C88 C89 C90 -177.8(3) . . . . ?
C87 C88 C89 C93 180.0(3) . . . . ?
C92 C88 C89 C93 1.4(5) . . . . ?
C88 C89 C90 C91 -0.4(5) . . . . ?
C93 C89 C90 C91 -179.7(3) . . . . ?
C87 C86 C91 C90 0.6(5) . . . . ?
N17 C86 C91 C90 179.7(3) . . . . ?
C87 C86 C91 N18 179.9(3) . . . . ?
N17 C86 C91 N18 -1.1(5) . . . . ?
C89 C90 C91 C86 -0.3(5) . . . . ?
C89 C90 C91 N18 -179.5(3) . . . . ?
C94 N18 C91 C86 -121.6(4) . . . . ?
C94 N18 C91 C90 57.6(5) . . . . ?
C91 N18 C94 C95 173.0(3) . . . . ?
C98 N19 C95 C96 0.3(4) . . . . ?
P3 N19 C95 C96 -162.7(3) . . . . ?
C98 N19 C95 C94 -170.1(4) . . . . ?
P3 N19 C95 C94 26.9(5) . . . . ?
N18 C94 C95 C96 -165.4(4) . . . . ?
N18 C94 C95 N19 3.5(6) . . . . ?
N19 C95 C96 C97 -1.0(4) . . . . ?
C94 C95 C96 C97 169.7(4) . . . . ?
C95 C96 C97 C98 1.3(5) . . . . ?
C96 C97 C98 N19 -1.2(5) . . . . ?
C96 C97 C98 C99 -173.1(4) . . . . ?
C95 N19 C98 C97 0.5(4) . . . . ?
P3 N19 C98 C97 161.7(3) . . . . ?
C95 N19 C98 C99 173.1(4) . . . . ?
P3 N19 C98 C99 -25.8(5) . . . . ?
C97 C98 C99 C104 -155.5(4) . . . . ?
N19 C98 C99 C104 33.6(5) . . . . ?
C97 C98 C99 C100 -32.5(6) . . . . ?
N19 C98 C99 C100 156.6(4) . . . . ?
C97 C98 C99 C102 84.9(5) . . . . ?
N19 C98 C99 C102 -86.0(5) . . . . ?
C104 C99 C100 C101 61.4(5) . . . . ?
C98 C99 C100 C101 -62.3(5) . . . . ?
C102 C99 C100 C101 -177.3(4) . . . . ?
C104 C99 C102 C103 61.3(6) . . . . ?
C98 C99 C102 C103 -177.8(5) . . . . ?
C100 C99 C102 C103 -60.6(6) . . . . ?
C61 N12 C104 C105 -0.8(5) . . . . ?
P3 N12 C104 C105 -166.6(3) . . . . ?
C61 N12 C104 C99 -174.9(4) . . . . ?
P3 N12 C104 C99 19.3(6) . . . . ?
C98 C99 C104 C105 156.9(4) . . . . ?
C100 C99 C104 C105 34.8(6) . . . . ?
C102 C99 C104 C105 -86.2(6) . . . . ?
C98 C99 C104 N12 -30.5(5) . . . . ?
C100 C99 C104 N12 -152.5(4) . . . . ?
C102 C99 C104 N12 86.5(5) . . . . ?
N12 C104 C105 C106 1.2(5) . . . . ?
C99 C104 C105 C106 174.8(4) . . . . ?
N12 C61 C106 C105 0.7(5) . . . . ?
C62 C61 C106 C105 -170.4(4) . . . . ?
C104 C105 C106 C61 -1.2(6) . . . . ?
C110 N20 C107 C108 -74.3(5) . . . . ?
P3 N20 C107 C108 111.0(4) . . . . ?
C110 N20 C107 C109 53.1(5) . . . . ?
P3 N20 C107 C109 -121.5(3) . . . . ?
C107 N20 C110 C111 54.5(6) . . . . ?
P3 N20 C110 C111 -131.0(4) . . . . ?
C107 N20 C110 C112 -81.8(5) . . . . ?
P3 N20 C110 C112 92.7(5) . . . . ?
C116 N21 C113 C115 51.3(5) . . . . ?
P4 N21 C113 C115 -132.0(4) . . . . ?
C116 N21 C113 C114 -78.5(5) . . . . ?
P4 N21 C113 C114 98.2(4) . . . . ?
C113 N21 C116 C117 50.0(5) . . . . ?
P4 N21 C116 C117 -126.7(3) . . . . ?
C113 N21 C116 C118 -77.2(5) . . . . ?
P4 N21 C116 C118 106.0(4) . . . . ?
O3A S1A C121 F2A -54.8(8) . . . . ?
O1A S1A C121 F2A 66.4(8) . . . . ?
O2A S1A C121 F2A -174.8(7) . . . . ?
O3A S1A C121 F1A -173.8(8) . . . . ?
O1A S1A C121 F1A -52.6(9) . . . . ?
O2A S1A C121 F1A 66.2(8) . . . . ?
O3A S1A C121 F3A 61.2(8) . . . . ?
O1A S1A C121 F3A -177.6(7) . . . . ?
O2A S1A C121 F3A -58.8(7) . . . . ?
O3B S1B C21B F2B 179.6(12) . . . . ?
O1B S1B C21B F2B -58.5(12) . . . . ?
O2B S1B C21B F2B 56.5(12) . . . . ?
O3B S1B C21B F1B 62.1(14) . . . . ?
O1B S1B C21B F1B -175.9(12) . . . . ?
O2B S1B C21B F1B -60.9(13) . . . . ?
O3B S1B C21B F3B -67.5(14) . . . . ?
O1B S1B C21B F3B 54.4(13) . . . . ?
O2B S1B C21B F3B 169.4(12) . . . . ?
O3C S1C C21C F2C -172.1(13) . . . . ?
O1C S1C C21C F2C 65.6(14) . . . . ?
O2C S1C C21C F2C -53.0(14) . . . . ?
O3C S1C C21C F1C 65.6(15) . . . . ?
O1C S1C C21C F1C -56.6(15) . . . . ?
O2C S1C C21C F1C -175.2(14) . . . . ?
O3C S1C C21C F3C -60.3(15) . . . . ?
O1C S1C C21C F3C 177.5(14) . . . . ?
O2C S1C C21C F3C 58.9(15) . . . . ?
O5A S2A C122 F6A -63.2(7) . . . . ?
O4A S2A C122 F6A 179.3(6) . . . . ?
O6A S2A C122 F6A 55.9(7) . . . . ?
O5A S2A C122 F5A 64.1(7) . . . . ?
O4A S2A C122 F5A -53.3(7) . . . . ?
O6A S2A C122 F5A -176.8(7) . . . . ?
O5A S2A C122 F4A 173.6(6) . . . . ?
O4A S2A C122 F4A 56.2(6) . . . . ?
O6A S2A C122 F4A -67.3(7) . . . . ?
O5B S2B C22B F6B 68.1(13) . . . . ?
O4B S2B C22B F6B -173.5(11) . . . . ?
O6B S2B C22B F6B -42.9(13) . . . . ?
O5B S2B C22B F5B -56.1(13) . . . . ?
O4B S2B C22B F5B 62.3(12) . . . . ?
O6B S2B C22B F5B -167.0(13) . . . . ?
O5B S2B C22B F4B -165.5(12) . . . . ?
O4B S2B C22B F4B -47.1(12) . . . . ?
O6B S2B C22B F4B 83.6(12) . . . . ?
O5C S2C C22C F6C 46(2) . . . . ?
O4C S2C C22C F6C 164(2) . . . . ?
O6C S2C C22C F6C -71(2) . . . . ?
O5C S2C C22C F5C 172(2) . . . . ?
O4C S2C C22C F5C -70(2) . . . . ?
O6C S2C C22C F5C 55(2) . . . . ?
O5C S2C C22C F4C -76.7(18) . . . . ?
O4C S2C C22C F4C 41.6(18) . . . . ?
O6C S2C C22C F4C 166.6(18) . . . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_is_lo22b
_database_code_depnum_ccdc_archive 'CCDC 2226466'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H58 Ag N8 P2 +, C F3 O3 S -, 2(C4 H8 O)'
_chemical_formula_sum            'C67 H74 Ag F3 N8 O5 P2 S'
_chemical_formula_weight         1330.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   20.6611(12)
_cell_length_b                   19.3470(12)
_cell_length_c                   16.2836(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.971(2)
_cell_angle_gamma                90
_cell_volume                     6288.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      32.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            250644
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             44710
_reflns_number_gt                41005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+2.2940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         44710
_refine_ls_number_parameters     1648
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.21503(4) 0.71149(2) 0.55168(8) 0.02556(19) Uani 0.901(6) 1 d . . P A 1
Ag2 Ag 0.77882(3) 0.79402(3) 0.21007(7) 0.01972(18) Uani 0.904(8) 1 d . . P B 1
Ag1B Ag 0.2034(2) 0.71484(15) 0.5276(4) 0.0152(8) Uiso 0.099(6) 1 d . . P A 2
Ag2B Ag 0.7874(3) 0.7892(3) 0.2308(6) 0.0239(10) Uiso 0.096(8) 1 d . . P B 2
S1 S 0.26255(6) 0.77934(4) 0.07688(8) 0.0433(2) Uani 1 1 d . . . . .
S2A S 0.75828(6) 0.29571(4) 0.20438(8) 0.0333(2) Uani 0.893(3) 1 d D U P C 1
O4A O 0.7749(3) 0.3129(3) 0.1270(3) 0.0388(8) Uani 0.893(3) 1 d D U P C 1
O5A O 0.78971(19) 0.33992(19) 0.2751(2) 0.0583(8) Uani 0.893(3) 1 d D U P C 1
O6A O 0.7571(3) 0.22461(18) 0.2266(3) 0.0838(14) Uani 0.893(3) 1 d D U P C 1
C118 C 0.6706(2) 0.3238(3) 0.1831(3) 0.0486(9) Uani 0.893(3) 1 d D U P C 1
F4A F 0.63152(16) 0.2864(2) 0.1204(2) 0.0760(11) Uani 0.893(3) 1 d D U P C 1
F5A F 0.6477(2) 0.3156(3) 0.2524(3) 0.0812(14) Uani 0.893(3) 1 d D U P C 1
F6A F 0.66430(16) 0.39015(17) 0.1614(2) 0.0650(8) Uani 0.893(3) 1 d D U P C 1
S2B S 0.7312(7) 0.2760(7) 0.1850(8) 0.058(2) Uiso 0.107(3) 1 d D U P C 2
O4B O 0.767(3) 0.306(3) 0.128(3) 0.051(5) Uiso 0.107(3) 1 d D U P C 2
O5B O 0.7833(13) 0.2941(16) 0.2709(15) 0.057(4) Uiso 0.107(3) 1 d D U P C 2
O6B O 0.7034(16) 0.2174(12) 0.166(2) 0.067(5) Uiso 0.107(3) 1 d D U P C 2
C139 C 0.6691(13) 0.3404(14) 0.194(2) 0.053(3) Uiso 0.107(3) 1 d D U P C 2
F4B F 0.6215(13) 0.3417(17) 0.1237(17) 0.076(4) Uiso 0.107(3) 1 d D U P C 2
F5B F 0.6295(17) 0.329(2) 0.245(2) 0.062(5) Uiso 0.107(3) 1 d D U P C 2
F6B F 0.6946(14) 0.4014(12) 0.2036(18) 0.062(4) Uiso 0.107(3) 1 d D U P C 2
P1 P 0.14345(4) 0.77623(3) 0.61641(7) 0.01800(11) Uani 1 1 d . . . . .
P2 P 0.26749(4) 0.63668(3) 0.47021(7) 0.01657(10) Uani 1 1 d . . . . .
P3 P 0.72913(4) 0.87074(3) 0.29460(7) 0.01693(11) Uani 1 1 d . . . . .
P4 P 0.85485(4) 0.72186(3) 0.15896(7) 0.01805(11) Uani 1 1 d . . . . .
F1 F 0.35039(14) 0.73398(15) 0.21433(16) 0.0627(7) Uani 1 1 d . . . . .
F2 F 0.37618(14) 0.71028(14) 0.0999(2) 0.0645(7) Uani 1 1 d . . . . .
F3 F 0.3875(2) 0.81354(18) 0.1484(3) 0.0977(13) Uani 1 1 d . . . . .
O1 O 0.22950(16) 0.71308(15) 0.0690(2) 0.0543(7) Uani 1 1 d . . . . .
O2 O 0.2726(2) 0.80734(19) -0.00050(19) 0.0767(11) Uani 1 1 d . . . . .
O3 O 0.2392(2) 0.8261(2) 0.1311(2) 0.0844(14) Uani 1 1 d . . . . .
O7 O 0.96324(13) 0.52291(14) 0.41988(18) 0.0442(5) Uani 1 1 d . . . . .
O8 O 0.51143(16) 0.52665(15) 0.2438(2) 0.0531(7) Uani 1 1 d . . . . .
O9 O 0.48817(18) 0.99808(16) 1.0268(2) 0.0581(8) Uani 1 1 d . . . . .
N1 N 0.12328(11) 0.75100(11) 0.70920(15) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.26353(11) 0.76530(11) 0.73401(15) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.33161(12) 0.67929(11) 0.64662(15) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.28924(11) 0.55951(10) 0.52627(14) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.23357(10) 0.59955(10) 0.37184(14) 0.0178(4) Uani 1 1 d . . . . .
N6 N 0.23353(11) 0.74364(11) 0.36767(15) 0.0211(4) Uani 1 1 d . . . . .
N7 N 0.15577(11) 0.82257(11) 0.45118(15) 0.0226(4) Uani 1 1 d . . . . .
N8 N 0.06176(10) 0.78096(11) 0.55249(15) 0.0186(4) Uani 1 1 d . . . . .
N9 N 0.76577(11) 0.90917(10) 0.39142(14) 0.0193(4) Uani 1 1 d . . . . .
N10 N 0.74917(11) 0.76916(11) 0.39731(15) 0.0203(4) Uani 1 1 d . . . . .
N11 N 0.82470(11) 0.68382(11) 0.31768(14) 0.0201(4) Uani 1 1 d . . . . .
N12 N 0.93267(11) 0.70773(10) 0.23054(15) 0.0195(4) Uani 1 1 d . . . . .
N13 N 0.88475(10) 0.74045(11) 0.07176(15) 0.0207(4) Uani 1 1 d . . . . .
N14 N 0.74169(11) 0.74156(11) 0.02907(15) 0.0204(4) Uani 1 1 d . . . . .
N15 N 0.66950(11) 0.82894(11) 0.10982(14) 0.0208(4) Uani 1 1 d . . . . .
N16 N 0.71355(11) 0.94819(10) 0.23579(14) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.16981(14) 0.75345(14) 0.78939(17) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.23989(14) 0.76360(13) 0.79943(18) 0.0260(5) Uani 1 1 d . . . . .
H2 H 0.2690 0.7691 0.8547 0.031 Uiso 1 1 calc R U . . .
C3 C 0.33273(13) 0.77660(13) 0.74288(17) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.36856(14) 0.82963(13) 0.79305(18) 0.0269(5) Uani 1 1 d . . . . .
H4 H 0.3462 0.8585 0.8242 0.032 Uiso 1 1 calc R U . . .
C5 C 0.43648(14) 0.84148(13) 0.79871(18) 0.0277(5) Uani 1 1 d . . . . .
C6 C 0.46958(14) 0.79894(13) 0.75342(19) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.43424(14) 0.74513(14) 0.70498(18) 0.0265(5) Uani 1 1 d . . . . .
H7 H 0.4569 0.7157 0.6749 0.032 Uiso 1 1 calc R U . . .
C8 C 0.36639(13) 0.73309(13) 0.69917(16) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.35388(14) 0.61739(13) 0.66183(17) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.3893 0.6103 0.7115 0.028 Uiso 1 1 calc R U . . .
C10 C 0.32982(14) 0.55820(13) 0.61020(17) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.34111(17) 0.48967(15) 0.63339(19) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.3677 0.4733 0.6864 0.035 Uiso 1 1 calc R U . . .
C12 C 0.30670(16) 0.44855(13) 0.56561(19) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.3048 0.3995 0.5650 0.034 Uiso 1 1 calc R U . . .
C13 C 0.27595(13) 0.49187(12) 0.49972(17) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.23080(13) 0.47281(12) 0.41474(18) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.22610(12) 0.53017(12) 0.35032(17) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.21221(14) 0.52533(13) 0.26308(18) 0.0269(5) Uani 1 1 d . . . . .
H16 H 0.2041 0.4838 0.2309 0.032 Uiso 1 1 calc R U . . .
C17 C 0.21218(14) 0.59274(14) 0.22966(18) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.2046 0.6045 0.1713 0.032 Uiso 1 1 calc R U . . .
C18 C 0.22500(13) 0.63813(12) 0.29639(17) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.22802(13) 0.71198(12) 0.29734(18) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.2260 0.7371 0.2466 0.024 Uiso 1 1 calc R U . . .
C20 C 0.24056(12) 0.81655(12) 0.37160(16) 0.0190(4) Uani 1 1 d . . . . .
C21 C 0.28874(13) 0.84987(13) 0.33940(18) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.3154 0.8234 0.3114 0.028 Uiso 1 1 calc R U . . .
C22 C 0.29872(13) 0.92109(13) 0.34734(17) 0.0241(5) Uani 1 1 d . . . . .
C23 C 0.25799(14) 0.96054(13) 0.38591(18) 0.0254(5) Uani 1 1 d . . . . .
C24 C 0.20912(14) 0.92726(13) 0.41628(17) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.1807 0.9541 0.4412 0.029 Uiso 1 1 calc R U . . .
C25 C 0.20060(12) 0.85555(12) 0.41122(16) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.09329(13) 0.83720(13) 0.42879(17) 0.0230(5) Uani 1 1 d . . . . .
H26 H 0.0775 0.8661 0.3806 0.028 Uiso 1 1 calc R U . . .
C27 C 0.04568(13) 0.81249(13) 0.47220(17) 0.0223(4) Uani 1 1 d . . . . .
C28 C -0.02325(14) 0.81263(16) 0.44315(19) 0.0301(5) Uani 1 1 d . . . . .
H28 H -0.0484 0.8317 0.3909 0.036 Uiso 1 1 calc R U . . .
C29 C -0.04970(13) 0.77981(16) 0.50411(19) 0.0298(5) Uani 1 1 d . . . . .
H29 H -0.0959 0.7721 0.4998 0.036 Uiso 1 1 calc R U . . .
C30 C 0.00263(12) 0.76069(13) 0.57116(17) 0.0217(4) Uani 1 1 d . . . . .
C31 C 0.00056(13) 0.72086(14) 0.64950(19) 0.0249(5) Uani 1 1 d . . . . .
C32 C 0.06120(13) 0.73394(12) 0.72126(17) 0.0225(4) Uani 1 1 d . . . . .
C33 C 0.06897(15) 0.72544(15) 0.80734(19) 0.0291(5) Uani 1 1 d . . . . .
H33 H 0.0345 0.7130 0.8335 0.035 Uiso 1 1 calc R U . . .
C34 C 0.13636(16) 0.73829(16) 0.85008(19) 0.0314(6) Uani 1 1 d . . . . .
H34 H 0.1552 0.7368 0.9098 0.038 Uiso 1 1 calc R U . . .
C35 C 0.47351(16) 0.89819(15) 0.8547(2) 0.0380(7) Uani 1 1 d . . . . .
H35A H 0.4881 0.9330 0.8196 0.057 Uiso 1 1 calc R U . . .
H35B H 0.5127 0.8788 0.8955 0.057 Uiso 1 1 calc R U . . .
H35C H 0.4438 0.9198 0.8855 0.057 Uiso 1 1 calc R U . . .
C36 C 0.54229(15) 0.81029(17) 0.7556(2) 0.0359(6) Uani 1 1 d . . . . .
H36A H 0.5542 0.7814 0.7122 0.054 Uiso 1 1 calc R U . . .
H36B H 0.5705 0.7978 0.8118 0.054 Uiso 1 1 calc R U . . .
H36C H 0.5494 0.8590 0.7441 0.054 Uiso 1 1 calc R U . . .
C37 C 0.16022(15) 0.45643(16) 0.4265(2) 0.0327(6) Uani 1 1 d . . . . .
H37A H 0.1299 0.4457 0.3702 0.039 Uiso 1 1 calc R U . . .
H37B H 0.1633 0.4145 0.4622 0.039 Uiso 1 1 calc R U . . .
C38 C 0.12940(17) 0.51412(18) 0.4669(3) 0.0407(7) Uani 1 1 d . . . . .
H38A H 0.0837 0.5012 0.4679 0.061 Uiso 1 1 calc R U . . .
H38B H 0.1281 0.5566 0.4338 0.061 Uiso 1 1 calc R U . . .
H38C H 0.1564 0.5218 0.5252 0.061 Uiso 1 1 calc R U . . .
C39 C 0.25758(16) 0.40634(13) 0.38153(19) 0.0287(5) Uani 1 1 d . . . . .
H39A H 0.2585 0.3687 0.4230 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2257 0.3926 0.3274 0.034 Uiso 1 1 calc R U . . .
C40 C 0.32721(16) 0.41286(16) 0.3665(2) 0.0339(6) Uani 1 1 d . . . . .
H40A H 0.3413 0.3679 0.3494 0.051 Uiso 1 1 calc R U . . .
H40B H 0.3591 0.4281 0.4190 0.051 Uiso 1 1 calc R U . . .
H40C H 0.3260 0.4468 0.3214 0.051 Uiso 1 1 calc R U . . .
C41 C 0.35360(15) 0.95402(15) 0.3151(2) 0.0325(6) Uani 1 1 d . . . . .
H41A H 0.3697 0.9210 0.2792 0.049 Uiso 1 1 calc R U . . .
H41B H 0.3907 0.9673 0.3634 0.049 Uiso 1 1 calc R U . . .
H41C H 0.3361 0.9952 0.2817 0.049 Uiso 1 1 calc R U . . .
C42 C 0.26746(18) 1.03749(15) 0.3968(2) 0.0349(6) Uani 1 1 d . . . . .
H42A H 0.3147 1.0476 0.4235 0.052 Uiso 1 1 calc R U . . .
H42B H 0.2398 1.0550 0.4329 0.052 Uiso 1 1 calc R U . . .
H42C H 0.2541 1.0600 0.3410 0.052 Uiso 1 1 calc R U . . .
C43 C -0.06392(15) 0.74025(19) 0.6766(2) 0.0377(7) Uani 1 1 d . . . . .
H43A H -0.1033 0.7282 0.6296 0.045 Uiso 1 1 calc R U . . .
H43B H -0.0659 0.7116 0.7263 0.045 Uiso 1 1 calc R U . . .
C44 C -0.06953(19) 0.8156(2) 0.6994(2) 0.0469(8) Uani 1 1 d . . . . .
H44A H -0.1124 0.8233 0.7133 0.070 Uiso 1 1 calc R U . . .
H44B H -0.0672 0.8447 0.6510 0.070 Uiso 1 1 calc R U . . .
H44C H -0.0326 0.8275 0.7486 0.070 Uiso 1 1 calc R U . . .
C45 C -0.00396(17) 0.64186(16) 0.6301(2) 0.0388(7) Uani 1 1 d . . . . .
H45A H -0.0125 0.6175 0.6797 0.047 Uiso 1 1 calc R U . . .
H45B H -0.0430 0.6336 0.5811 0.047 Uiso 1 1 calc R U . . .
C46 C 0.05730(19) 0.61004(16) 0.6104(3) 0.0417(7) Uani 1 1 d . . . . .
H46A H 0.0480 0.5616 0.5937 0.063 Uiso 1 1 calc R U . . .
H46B H 0.0952 0.6124 0.6610 0.063 Uiso 1 1 calc R U . . .
H46C H 0.0683 0.6355 0.5638 0.063 Uiso 1 1 calc R U . . .
C47 C 0.16164(12) 0.86732(12) 0.63781(16) 0.0190(4) Uani 1 1 d . . . . .
C48 C 0.11806(13) 0.90755(13) 0.67017(19) 0.0257(5) Uani 1 1 d . . . . .
H48 H 0.0794 0.8872 0.6814 0.031 Uiso 1 1 calc R U . . .
C49 C 0.13099(15) 0.97763(13) 0.6861(2) 0.0321(6) Uani 1 1 d . . . . .
H49 H 0.1017 1.0047 0.7094 0.039 Uiso 1 1 calc R U . . .
C50 C 0.18670(17) 1.00793(14) 0.6679(2) 0.0345(6) Uani 1 1 d . . . . .
H50 H 0.1950 1.0559 0.6775 0.041 Uiso 1 1 calc R U . . .
C51 C 0.23000(16) 0.96799(16) 0.63562(19) 0.0323(6) Uani 1 1 d . . . . .
H51 H 0.2678 0.9889 0.6227 0.039 Uiso 1 1 calc R U . . .
C52 C 0.21858(13) 0.89729(14) 0.62191(17) 0.0249(5) Uani 1 1 d . . . . .
H52 H 0.2494 0.8698 0.6019 0.030 Uiso 1 1 calc R U . . .
C53 C 0.34984(12) 0.66109(12) 0.45875(16) 0.0194(4) Uani 1 1 d . . . . .
C54 C 0.37811(13) 0.72507(14) 0.48547(18) 0.0248(5) Uani 1 1 d . . . . .
H54 H 0.3540 0.7580 0.5092 0.030 Uiso 1 1 calc R U . . .
C55 C 0.44194(15) 0.74081(17) 0.4773(2) 0.0366(6) Uani 1 1 d . . . . .
H55 H 0.4616 0.7843 0.4964 0.044 Uiso 1 1 calc R U . . .
C56 C 0.47672(16) 0.6938(2) 0.4420(3) 0.0431(8) Uani 1 1 d . . . . .
H56 H 0.5203 0.7049 0.4367 0.052 Uiso 1 1 calc R U . . .
C57 C 0.44849(16) 0.63003(19) 0.4139(3) 0.0413(7) Uani 1 1 d . . . . .
H57 H 0.4724 0.5978 0.3889 0.050 Uiso 1 1 calc R U . . .
C58 C 0.38514(14) 0.61372(15) 0.4226(2) 0.0300(5) Uani 1 1 d . . . . .
H58 H 0.3658 0.5701 0.4038 0.036 Uiso 1 1 calc R U . . .
C59 C 0.3476(2) 0.75807(18) 0.1381(2) 0.0427(7) Uani 1 1 d . . . . .
C60 C 0.77725(14) 0.87328(13) 0.46871(18) 0.0238(5) Uani 1 1 d . . . . .
C61 C 0.76590(14) 0.80020(13) 0.46905(18) 0.0221(5) Uani 1 1 d . . . . .
H61 H 0.7707 0.7757 0.5208 0.027 Uiso 1 1 calc R U . . .
C62 C 0.73691(12) 0.69756(12) 0.39303(16) 0.0191(4) Uani 1 1 d . . . . .
C63 C 0.68774(12) 0.66682(14) 0.42607(17) 0.0233(5) Uani 1 1 d . . . . .
H63 H 0.6615 0.6952 0.4527 0.028 Uiso 1 1 calc R U . . .
C64 C 0.67613(13) 0.59608(14) 0.42107(17) 0.0249(5) Uani 1 1 d . . . . .
C65 C 0.71455(13) 0.55373(13) 0.38228(18) 0.0243(5) Uani 1 1 d . . . . .
C66 C 0.76350(13) 0.58407(13) 0.34960(17) 0.0226(4) Uani 1 1 d . . . . .
H66 H 0.7898 0.5556 0.3233 0.027 Uiso 1 1 calc R U . . .
C67 C 0.77510(12) 0.65496(12) 0.35422(16) 0.0187(4) Uani 1 1 d . . . . .
C68 C 0.88461(13) 0.66091(13) 0.34577(17) 0.0225(4) Uani 1 1 d . . . . .
H68 H 0.8936 0.6319 0.3945 0.027 Uiso 1 1 calc R U . . .
C69 C 0.93869(12) 0.67583(13) 0.30916(18) 0.0230(5) Uani 1 1 d . . . . .
C70 C 1.00573(13) 0.66165(15) 0.3438(2) 0.0308(5) Uani 1 1 d . . . . .
H70 H 1.0242 0.6395 0.3967 0.037 Uiso 1 1 calc R U . . .
C71 C 1.04168(13) 0.68550(17) 0.2878(2) 0.0310(5) Uani 1 1 d . . . . .
H71 H 1.0889 0.6832 0.2963 0.037 Uiso 1 1 calc R U . . .
C72 C 0.99637(12) 0.71298(13) 0.21768(18) 0.0237(5) Uani 1 1 d . . . . .
C73 C 1.01065(12) 0.74904(15) 0.14338(17) 0.0245(5) Uani 1 1 d . . . . .
C74 C 0.95074(12) 0.75066(14) 0.06740(18) 0.0237(4) Uani 1 1 d . . . . .
C75 C 0.94990(14) 0.76361(15) -0.01585(18) 0.0270(5) Uani 1 1 d . . . . .
H75 H 0.9880 0.7728 -0.0365 0.032 Uiso 1 1 calc R U . . .
C76 C 0.88301(14) 0.76096(14) -0.06540(18) 0.0252(5) Uani 1 1 d . . . . .
H76 H 0.8681 0.7677 -0.1251 0.030 Uiso 1 1 calc R U . . .
C77 C 0.84325(13) 0.74671(13) -0.01131(17) 0.0222(4) Uani 1 1 d . . . . .
C78 C 0.77163(13) 0.74290(12) -0.03052(17) 0.0210(4) Uani 1 1 d . . . . .
H78 H 0.7461 0.7413 -0.0881 0.025 Uiso 1 1 calc R U . . .
C79 C 0.67132(12) 0.73532(11) 0.00978(16) 0.0170(4) Uani 1 1 d . . . . .
C80 C 0.63620(12) 0.68588(12) -0.04739(16) 0.0210(4) Uani 1 1 d . . . . .
H80 H 0.6603 0.6563 -0.0754 0.025 Uiso 1 1 calc R U . . .
C81 C 0.56685(12) 0.67885(12) -0.06441(16) 0.0213(4) Uani 1 1 d . . . . .
C82 C 0.53088(12) 0.72322(12) -0.02467(16) 0.0206(4) Uani 1 1 d . . . . .
C83 C 0.56565(12) 0.77249(12) 0.03265(16) 0.0204(4) Uani 1 1 d . . . . .
H83 H 0.5413 0.8024 0.0600 0.024 Uiso 1 1 calc R U . . .
C84 C 0.63495(12) 0.77906(12) 0.05089(15) 0.0184(4) Uani 1 1 d . . . . .
C85 C 0.64786(13) 0.89157(12) 0.09885(16) 0.0209(4) Uani 1 1 d . . . . .
H85 H 0.6123 0.9002 0.0499 0.025 Uiso 1 1 calc R U . . .
C86 C 0.67189(14) 0.94931(13) 0.15277(17) 0.0218(4) Uani 1 1 d . . . . .
C87 C 0.66074(17) 1.01796(14) 0.12902(19) 0.0291(6) Uani 1 1 d . . . . .
H87 H 0.6337 1.0342 0.0762 0.035 Uiso 1 1 calc R U . . .
C88 C 0.69652(17) 1.05943(13) 0.19687(19) 0.0288(5) Uani 1 1 d . . . . .
H88 H 0.6987 1.1085 0.1977 0.035 Uiso 1 1 calc R U . . .
C89 C 0.72774(14) 1.01559(12) 0.26186(17) 0.0214(4) Uani 1 1 d . . . . .
C90 C 0.77590(14) 1.03390(12) 0.34486(18) 0.0236(5) Uani 1 1 d . . . . .
C91 C 0.78273(13) 0.97808(12) 0.40977(18) 0.0234(5) Uani 1 1 d . . . . .
C92 C 0.80565(18) 0.98402(15) 0.4971(2) 0.0355(7) Uani 1 1 d . . . . .
H92 H 0.8215 1.0252 0.5274 0.043 Uiso 1 1 calc R U . . .
C93 C 0.80156(18) 0.91856(15) 0.53381(19) 0.0343(6) Uani 1 1 d . . . . .
H93 H 0.8135 0.9080 0.5928 0.041 Uiso 1 1 calc R U . . .
C94 C 0.70316(17) 0.47714(15) 0.3751(2) 0.0365(6) Uani 1 1 d . . . . .
H94A H 0.7287 0.4575 0.3376 0.055 Uiso 1 1 calc R U . . .
H94B H 0.6553 0.4679 0.3513 0.055 Uiso 1 1 calc R U . . .
H94C H 0.7180 0.4560 0.4315 0.055 Uiso 1 1 calc R U . . .
C95 C 0.62240(14) 0.56464(17) 0.4574(2) 0.0334(6) Uani 1 1 d . . . . .
H95A H 0.5900 0.5399 0.4124 0.050 Uiso 1 1 calc R U . . .
H95B H 0.5994 0.6014 0.4802 0.050 Uiso 1 1 calc R U . . .
H95C H 0.6430 0.5323 0.5030 0.050 Uiso 1 1 calc R U . . .
C96 C 1.03339(15) 0.82389(16) 0.1710(2) 0.0337(6) Uani 1 1 d . . . . .
H96A H 1.0715 0.8216 0.2223 0.040 Uiso 1 1 calc R U . . .
H96B H 1.0498 0.8458 0.1253 0.040 Uiso 1 1 calc R U . . .
C97 C 0.97924(18) 0.86978(16) 0.1903(2) 0.0378(6) Uani 1 1 d . . . . .
H97A H 0.9985 0.9149 0.2106 0.057 Uiso 1 1 calc R U . . .
H97B H 0.9614 0.8480 0.2342 0.057 Uiso 1 1 calc R U . . .
H97C H 0.9430 0.8760 0.1385 0.057 Uiso 1 1 calc R U . . .
C98 C 1.07002(14) 0.71234(18) 0.1184(2) 0.0353(7) Uani 1 1 d . . . . .
H98A H 1.0809 0.7387 0.0716 0.042 Uiso 1 1 calc R U . . .
H98B H 1.1098 0.7142 0.1677 0.042 Uiso 1 1 calc R U . . .
C99 C 1.05761(17) 0.6378(2) 0.0908(2) 0.0477(9) Uani 1 1 d . . . . .
H99A H 1.0963 0.6200 0.0730 0.072 Uiso 1 1 calc R U . . .
H99B H 1.0175 0.6349 0.0432 0.072 Uiso 1 1 calc R U . . .
H99C H 1.0511 0.6101 0.1385 0.072 Uiso 1 1 calc R U . . .
C100 C 0.53139(14) 0.62390(14) -0.1254(2) 0.0309(6) Uani 1 1 d . . . . .
H10A H 0.4996 0.6458 -0.1736 0.046 Uiso 1 1 calc R U . . .
H10B H 0.5071 0.5929 -0.0961 0.046 Uiso 1 1 calc R U . . .
H10C H 0.5644 0.5973 -0.1460 0.046 Uiso 1 1 calc R U . . .
C101 C 0.45609(13) 0.71720(14) -0.0403(2) 0.0282(5) Uani 1 1 d . . . . .
H10D H 0.4390 0.7572 -0.0155 0.042 Uiso 1 1 calc R U . . .
H10E H 0.4452 0.6747 -0.0140 0.042 Uiso 1 1 calc R U . . .
H10F H 0.4354 0.7158 -0.1016 0.042 Uiso 1 1 calc R U . . .
C102 C 0.84506(16) 1.04942(17) 0.3274(2) 0.0359(6) Uani 1 1 d . . . . .
H10G H 0.8407 1.0913 0.2915 0.043 Uiso 1 1 calc R U . . .
H10H H 0.8777 1.0598 0.3822 0.043 Uiso 1 1 calc R U . . .
C103 C 0.87301(19) 0.9911(2) 0.2838(3) 0.0467(9) Uani 1 1 d . . . . .
H10I H 0.9178 1.0037 0.2789 0.070 Uiso 1 1 calc R U . . .
H10J H 0.8434 0.9834 0.2269 0.070 Uiso 1 1 calc R U . . .
H10K H 0.8758 0.9487 0.3174 0.070 Uiso 1 1 calc R U . . .
C104 C 0.75148(16) 1.10080(13) 0.37996(19) 0.0287(5) Uani 1 1 d . . . . .
H10L H 0.7853 1.1148 0.4323 0.034 Uiso 1 1 calc R U . . .
H10M H 0.7486 1.1382 0.3376 0.034 Uiso 1 1 calc R U . . .
C105 C 0.68398(17) 1.09404(15) 0.4003(2) 0.0319(6) Uani 1 1 d . . . . .
H10N H 0.6704 1.1391 0.4176 0.048 Uiso 1 1 calc R U . . .
H10O H 0.6875 1.0608 0.4466 0.048 Uiso 1 1 calc R U . . .
H10P H 0.6505 1.0779 0.3497 0.048 Uiso 1 1 calc R U . . .
C106 C 0.64381(12) 0.85547(12) 0.30283(16) 0.0195(4) Uani 1 1 d . . . . .
C107 C 0.60899(14) 0.79658(13) 0.26851(18) 0.0235(5) Uani 1 1 d . . . . .
H10Q H 0.6298 0.7625 0.2420 0.028 Uiso 1 1 calc R U . . .
C108 C 0.54284(14) 0.78793(15) 0.2734(2) 0.0314(6) Uani 1 1 d . . . . .
H10R H 0.5184 0.7480 0.2493 0.038 Uiso 1 1 calc R U . . .
C109 C 0.51281(15) 0.83709(18) 0.3130(2) 0.0365(6) Uani 1 1 d . . . . .
H10S H 0.4679 0.8307 0.3162 0.044 Uiso 1 1 calc R U . . .
C110 C 0.54793(16) 0.89564(17) 0.3479(2) 0.0362(6) Uani 1 1 d . . . . .
H11A H 0.5273 0.9293 0.3753 0.043 Uiso 1 1 calc R U . . .
C111 C 0.61350(14) 0.90500(14) 0.3428(2) 0.0287(5) Uani 1 1 d . . . . .
H11B H 0.6377 0.9451 0.3666 0.034 Uiso 1 1 calc R U . . .
C112 C 0.82641(12) 0.63269(12) 0.14052(17) 0.0199(4) Uani 1 1 d . . . . .
C113 C 0.87119(14) 0.58062(13) 0.13350(19) 0.0276(5) Uani 1 1 d . . . . .
H11C H 0.9161 0.5919 0.1341 0.033 Uiso 1 1 calc R U . . .
C114 C 0.85005(16) 0.51184(14) 0.1256(2) 0.0340(6) Uani 1 1 d . . . . .
H11D H 0.8807 0.4763 0.1214 0.041 Uiso 1 1 calc R U . . .
C115 C 0.78464(17) 0.49533(14) 0.1238(2) 0.0331(6) Uani 1 1 d . . . . .
H11E H 0.7701 0.4486 0.1168 0.040 Uiso 1 1 calc R U . . .
C116 C 0.74057(14) 0.54655(14) 0.13215(18) 0.0277(5) Uani 1 1 d . . . . .
H11F H 0.6959 0.5349 0.1320 0.033 Uiso 1 1 calc R U . . .
C117 C 0.76090(12) 0.61527(13) 0.14079(17) 0.0211(4) Uani 1 1 d . . . . .
H11G H 0.7303 0.6503 0.1469 0.025 Uiso 1 1 calc R U . . .
C119 C 0.9539(2) 0.4871(2) 0.3416(3) 0.0546(10) Uani 1 1 d . . . . .
H11H H 0.9951 0.4888 0.3214 0.065 Uiso 1 1 calc R U . . .
H11I H 0.9165 0.5076 0.2977 0.065 Uiso 1 1 calc R U . . .
C120 C 0.9379(3) 0.4143(2) 0.3602(3) 0.0615(11) Uani 1 1 d . . . . .
H11J H 0.9792 0.3878 0.3860 0.074 Uiso 1 1 calc R U . . .
H11K H 0.9126 0.3903 0.3080 0.074 Uiso 1 1 calc R U . . .
C121 C 0.89546(19) 0.42348(19) 0.4226(3) 0.0455(8) Uani 1 1 d . . . . .
H12C H 0.9009 0.3841 0.4626 0.055 Uiso 1 1 calc R U . . .
H12D H 0.8475 0.4286 0.3928 0.055 Uiso 1 1 calc R U . . .
C122 C 0.92378(17) 0.49034(16) 0.4685(2) 0.0371(6) Uani 1 1 d . . . . .
H12E H 0.8868 0.5212 0.4736 0.045 Uiso 1 1 calc R U . . .
H12F H 0.9517 0.4798 0.5263 0.045 Uiso 1 1 calc R U . . .
C123 C 0.5221(2) 0.5987(2) 0.2312(3) 0.0517(9) Uani 1 1 d . . . . .
H12G H 0.5487 0.6200 0.2846 0.062 Uiso 1 1 calc R U . . .
H12H H 0.4787 0.6233 0.2128 0.062 Uiso 1 1 calc R U . . .
C124 C 0.5591(3) 0.6022(3) 0.1639(3) 0.0704(13) Uani 1 1 d . . . . .
H12I H 0.6080 0.5981 0.1884 0.084 Uiso 1 1 calc R U . . .
H12J H 0.5493 0.6457 0.1311 0.084 Uiso 1 1 calc R U . . .
C125 C 0.5312(3) 0.5399(3) 0.1093(3) 0.0731(14) Uani 1 1 d . . . . .
H12K H 0.4873 0.5503 0.0693 0.088 Uiso 1 1 calc R U . . .
H12L H 0.5626 0.5233 0.0769 0.088 Uiso 1 1 calc R U . . .
C126 C 0.5241(2) 0.4878(2) 0.1764(3) 0.0561(10) Uani 1 1 d . . . . .
H12M H 0.4865 0.4557 0.1530 0.067 Uiso 1 1 calc R U . . .
H12N H 0.5657 0.4606 0.1963 0.067 Uiso 1 1 calc R U . . .
C127 C 0.4727(3) 1.0656(3) 1.0492(4) 0.0806(18) Uani 1 1 d . . . . .
H12O H 0.4636 1.0964 0.9990 0.097 Uiso 1 1 calc R U . . .
H12P H 0.5105 1.0850 1.0936 0.097 Uiso 1 1 calc R U . . .
C128 C 0.4113(3) 1.0587(2) 1.0822(3) 0.0607(11) Uani 1 1 d . . . . .
H04E H 0.3698 1.0610 1.0353 0.073 Uiso 1 1 calc R U . . .
H04F H 0.4099 1.0951 1.1244 0.073 Uiso 1 1 calc R U . . .
C129 C 0.4204(3) 0.9877(3) 1.1229(3) 0.0688(13) Uani 1 1 d . . . . .
H04M H 0.4383 0.9914 1.1853 0.083 Uiso 1 1 calc R U . . .
H04N H 0.3772 0.9625 1.1106 0.083 Uiso 1 1 calc R U . . .
C130 C 0.4698(3) 0.9509(3) 1.0836(3) 0.0701(14) Uani 1 1 d . . . . .
H04K H 0.5099 0.9366 1.1283 0.084 Uiso 1 1 calc R U . . .
H04L H 0.4490 0.9092 1.0526 0.084 Uiso 1 1 calc R U . . .
O10A O 0.0503(2) 1.0080(2) 0.3726(2) 0.0555(10) Uani 0.862(7) 1 d D U P D 1
C131 C 0.0316(3) 0.9945(2) 0.4501(3) 0.0472(11) Uani 0.862(7) 1 d D . P D 1
H04G H 0.0638 0.9623 0.4867 0.057 Uiso 0.862(7) 1 calc R U P D 1
H04H H -0.0137 0.9739 0.4379 0.057 Uiso 0.862(7) 1 calc R U P D 1
C132 C 0.0328(2) 1.06363(19) 0.4931(3) 0.0405(9) Uani 0.862(7) 1 d D . P D 1
H04C H 0.0416 1.0587 0.5556 0.049 Uiso 0.862(7) 1 calc R U P D 1
H04D H -0.0097 1.0892 0.4711 0.049 Uiso 0.862(7) 1 calc R U P D 1
C133 C 0.0917(2) 1.0991(2) 0.4679(3) 0.0428(10) Uani 0.862(7) 1 d D . P D 1
H04A H 0.0891 1.1501 0.4716 0.051 Uiso 0.862(7) 1 calc R U P D 1
H04B H 0.1355 1.0831 0.5036 0.051 Uiso 0.862(7) 1 calc R U P D 1
C134 C 0.0803(3) 1.0751(3) 0.3767(3) 0.0579(14) Uani 0.862(7) 1 d D . P D 1
H04I H 0.0501 1.1074 0.3376 0.070 Uiso 0.862(7) 1 calc R U P D 1
H04J H 0.1233 1.0726 0.3606 0.070 Uiso 0.862(7) 1 calc R U P D 1
O10B O 0.0291(13) 0.9932(11) 0.3888(16) 0.054(4) Uiso 0.138(7) 1 d D U P D 2
C135 C 0.0453(17) 1.0176(15) 0.4747(15) 0.056(4) Uiso 0.138(7) 1 d D U P D 2
H13A H 0.0793 0.9870 0.5111 0.067 Uiso 0.138(7) 1 calc R U P D 2
H13B H 0.0048 1.0170 0.4964 0.067 Uiso 0.138(7) 1 calc R U P D 2
C136 C 0.072(2) 1.0891(15) 0.4777(18) 0.053(4) Uiso 0.138(7) 1 d D U P D 2
H13C H 0.1116 1.0949 0.5264 0.063 Uiso 0.138(7) 1 calc R U P D 2
H13D H 0.0373 1.1232 0.4828 0.063 Uiso 0.138(7) 1 calc R U P D 2
C137 C 0.091(2) 1.0979(16) 0.394(2) 0.059(4) Uiso 0.138(7) 1 d D U P D 2
H13E H 0.0741 1.1427 0.3670 0.071 Uiso 0.138(7) 1 calc R U P D 2
H13F H 0.1397 1.0959 0.4025 0.071 Uiso 0.138(7) 1 calc R U P D 2
C138 C 0.0572(16) 1.0387(15) 0.3388(14) 0.052(4) Uiso 0.138(7) 1 d D U P D 2
H13G H 0.0216 1.0564 0.2904 0.063 Uiso 0.138(7) 1 calc R U P D 2
H13H H 0.0904 1.0137 0.3157 0.063 Uiso 0.138(7) 1 calc R U P D 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 P1 2.3817(7) . ?
Ag1 P2 2.4025(7) . ?
Ag1 N3 2.580(3) . ?
Ag2 P4 2.4053(7) . ?
Ag2 P3 2.4252(8) . ?
Ag2 N15 2.514(3) . ?
Ag1B P2 2.356(3) . ?
Ag1B P1 2.442(4) . ?
Ag1B N7 2.496(5) . ?
Ag2B P3 2.380(5) . ?
Ag2B P4 2.418(5) . ?
Ag2B N11 2.488(9) . ?
S1 O3 1.433(3) . ?
S1 O2 1.435(3) . ?
S1 O1 1.442(3) . ?
S1 C59 1.829(4) . ?
S2A O6A 1.424(3) . ?
S2A O4A 1.429(4) . ?
S2A O5A 1.446(3) . ?
S2A C118 1.836(5) . ?
C118 F6A 1.329(6) . ?
C118 F4A 1.339(5) . ?
C118 F5A 1.341(5) . ?
S2B O6B 1.27(2) . ?
S2B O4B 1.45(2) . ?
S2B O5B 1.57(2) . ?
S2B C139 1.82(2) . ?
C139 F6B 1.28(2) . ?
C139 F4B 1.30(3) . ?
C139 F5B 1.33(2) . ?
P1 N1 1.738(2) . ?
P1 N8 1.742(2) . ?
P1 C47 1.817(2) . ?
P2 N5 1.730(2) . ?
P2 N4 1.747(2) . ?
P2 C53 1.821(2) . ?
P3 N9 1.731(2) . ?
P3 N16 1.763(2) . ?
P3 C106 1.826(2) . ?
P4 N13 1.726(2) . ?
P4 N12 1.746(2) . ?
P4 C112 1.822(2) . ?
F1 C59 1.313(4) . ?
F2 C59 1.335(4) . ?
F3 C59 1.338(5) . ?
O7 C119 1.419(5) . ?
O7 C122 1.422(4) . ?
O8 C126 1.408(5) . ?
O8 C123 1.433(5) . ?
O9 C127 1.415(6) . ?
O9 C130 1.419(6) . ?
N1 C32 1.387(3) . ?
N1 C1 1.408(3) . ?
N2 C2 1.282(4) . ?
N2 C3 1.416(3) . ?
N3 C9 1.284(3) . ?
N3 C8 1.419(3) . ?
N4 C13 1.383(3) . ?
N4 C10 1.407(3) . ?
N5 C15 1.386(3) . ?
N5 C18 1.409(3) . ?
N6 C19 1.278(3) . ?
N6 C20 1.418(3) . ?
N7 C26 1.279(3) . ?
N7 C25 1.414(3) . ?
N8 C30 1.389(3) . ?
N8 C27 1.403(3) . ?
N9 C91 1.391(3) . ?
N9 C60 1.403(3) . ?
N10 C61 1.279(3) . ?
N10 C62 1.407(3) . ?
N11 C68 1.283(3) . ?
N11 C67 1.425(3) . ?
N12 C72 1.389(3) . ?
N12 C69 1.397(3) . ?
N13 C74 1.398(3) . ?
N13 C77 1.407(3) . ?
N14 C78 1.279(3) . ?
N14 C79 1.411(3) . ?
N15 C85 1.288(3) . ?
N15 C84 1.417(3) . ?
N16 C89 1.379(3) . ?
N16 C86 1.403(3) . ?
C1 C34 1.376(4) . ?
C1 C2 1.428(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.398(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.401(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 C35 1.503(4) . ?
C6 C7 1.393(4) . ?
C6 C36 1.510(4) . ?
C7 C8 1.400(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.432(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.501(4) . ?
C14 C15 1.513(4) . ?
C14 C39 1.551(4) . ?
C14 C37 1.552(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.413(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.430(3) . ?
C19 H19 0.9500 . ?
C20 C25 1.394(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(4) . ?
C22 C41 1.508(4) . ?
C23 C24 1.392(4) . ?
C23 C42 1.506(4) . ?
C24 C25 1.398(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.434(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C28 C29 1.403(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.500(4) . ?
C31 C32 1.498(4) . ?
C31 C43 1.554(4) . ?
C31 C45 1.559(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.409(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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 1.517(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.515(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.393(3) . ?
C47 C52 1.394(4) . ?
C48 C49 1.393(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C53 C58 1.393(4) . ?
C54 C55 1.393(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C60 C93 1.367(4) . ?
C60 C61 1.433(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(3) . ?
C62 C67 1.400(3) . ?
C63 C64 1.388(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(4) . ?
C64 C95 1.514(4) . ?
C65 C66 1.389(4) . ?
C65 C94 1.500(4) . ?
C66 C67 1.391(3) . ?
C66 H66 0.9500 . ?
C68 C69 1.425(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(4) . ?
C70 C71 1.396(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.491(4) . ?
C73 C74 1.507(4) . ?
C73 C96 1.553(4) . ?
C73 C98 1.559(4) . ?
C74 C75 1.374(4) . ?
C75 C76 1.410(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.433(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.400(3) . ?
C79 C84 1.410(3) . ?
C80 C81 1.394(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.399(3) . ?
C81 C100 1.509(3) . ?
C82 C83 1.396(3) . ?
C82 C101 1.504(3) . ?
C83 C84 1.391(3) . ?
C83 H83 0.9500 . ?
C85 C86 1.428(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.386(4) . ?
C87 C88 1.410(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.499(4) . ?
C90 C91 1.492(4) . ?
C90 C104 1.551(4) . ?
C90 C102 1.556(4) . ?
C91 C92 1.383(4) . ?
C92 C93 1.412(4) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.523(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.513(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.524(5) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C104 C105 1.520(5) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C106 C107 1.386(3) . ?
C106 C111 1.395(4) . ?
C107 C108 1.399(4) . ?
C107 H10Q 0.9500 . ?
C108 C109 1.383(5) . ?
C108 H10R 0.9500 . ?
C109 C110 1.386(5) . ?
C109 H10S 0.9500 . ?
C110 C111 1.390(4) . ?
C110 H11A 0.9500 . ?
C111 H11B 0.9500 . ?
C112 C113 1.392(3) . ?
C112 C117 1.396(3) . ?
C113 C114 1.396(4) . ?
C113 H11C 0.9500 . ?
C114 C115 1.382(5) . ?
C114 H11D 0.9500 . ?
C115 C116 1.376(4) . ?
C115 H11E 0.9500 . ?
C116 C117 1.391(3) . ?
C116 H11F 0.9500 . ?
C117 H11G 0.9500 . ?
C119 C120 1.495(6) . ?
C119 H11H 0.9900 . ?
C119 H11I 0.9900 . ?
C120 C121 1.514(6) . ?
C120 H11J 0.9900 . ?
C120 H11K 0.9900 . ?
C121 C122 1.533(5) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.491(6) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C125 1.521(8) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 C126 1.521(7) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 C128 1.506(8) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C128 C129 1.517(7) . ?
C128 H04E 0.9900 . ?
C128 H04F 0.9900 . ?
C129 C130 1.516(6) . ?
C129 H04M 0.9900 . ?
C129 H04N 0.9900 . ?
C130 H04K 0.9900 . ?
C130 H04L 0.9900 . ?
O10A C134 1.432(9) . ?
O10A C131 1.436(6) . ?
C131 C132 1.507(5) . ?
C131 H04G 0.9900 . ?
C131 H04H 0.9900 . ?
C132 C133 1.543(6) . ?
C132 H04C 0.9900 . ?
C132 H04D 0.9900 . ?
C133 C134 1.516(6) . ?
C133 H04A 0.9900 . ?
C133 H04B 0.9900 . ?
C134 H04I 0.9900 . ?
C134 H04J 0.9900 . ?
O10B C138 1.420(15) . ?
O10B C135 1.432(14) . ?
C135 C136 1.483(15) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 C137 1.525(15) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C137 C138 1.505(15) . ?
C137 H13E 0.9900 . ?
C137 H13F 0.9900 . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P2 168.95(6) . . ?
P1 Ag1 N3 116.88(8) . . ?
P2 Ag1 N3 72.59(6) . . ?
P4 Ag2 P3 164.10(8) . . ?
P4 Ag2 N15 119.27(8) . . ?
P3 Ag2 N15 76.29(6) . . ?
P2 Ag1B P1 165.9(2) . . ?
P2 Ag1B N7 121.9(2) . . ?
P1 Ag1B N7 72.17(11) . . ?
P3 Ag2B P4 171.1(3) . . ?
P3 Ag2B N11 114.3(3) . . ?
P4 Ag2B N11 72.61(18) . . ?
O3 S1 O2 116.8(2) . . ?
O3 S1 O1 112.9(3) . . ?
O2 S1 O1 115.5(2) . . ?
O3 S1 C59 103.63(18) . . ?
O2 S1 C59 103.2(2) . . ?
O1 S1 C59 102.38(17) . . ?
O6A S2A O4A 118.2(3) . . ?
O6A S2A O5A 113.7(2) . . ?
O4A S2A O5A 113.8(3) . . ?
O6A S2A C118 104.6(3) . . ?
O4A S2A C118 102.4(3) . . ?
O5A S2A C118 101.1(2) . . ?
F6A C118 F4A 108.7(4) . . ?
F6A C118 F5A 107.8(4) . . ?
F4A C118 F5A 107.7(4) . . ?
F6A C118 S2A 111.1(3) . . ?
F4A C118 S2A 110.8(4) . . ?
F5A C118 S2A 110.6(4) . . ?
O6B S2B O4B 118(3) . . ?
O6B S2B O5B 125(2) . . ?
O4B S2B O5B 98(3) . . ?
O6B S2B C139 110.3(18) . . ?
O4B S2B C139 105(3) . . ?
O5B S2B C139 96.4(15) . . ?
F6B C139 F4B 106(3) . . ?
F6B C139 F5B 112(3) . . ?
F4B C139 F5B 96(3) . . ?
F6B C139 S2B 111(2) . . ?
F4B C139 S2B 109(2) . . ?
F5B C139 S2B 120(2) . . ?
N1 P1 N8 96.97(10) . . ?
N1 P1 C47 100.95(11) . . ?
N8 P1 C47 100.61(11) . . ?
N1 P1 Ag1 123.56(8) . . ?
N8 P1 Ag1 112.33(8) . . ?
C47 P1 Ag1 118.27(8) . . ?
N1 P1 Ag1B 130.59(13) . . ?
N8 P1 Ag1B 103.49(16) . . ?
C47 P1 Ag1B 118.28(11) . . ?
N5 P2 N4 96.71(10) . . ?
N5 P2 C53 100.28(11) . . ?
N4 P2 C53 98.87(10) . . ?
N5 P2 Ag1B 119.93(17) . . ?
N4 P2 Ag1B 115.87(14) . . ?
C53 P2 Ag1B 120.64(12) . . ?
N5 P2 Ag1 128.96(8) . . ?
N4 P2 Ag1 108.55(8) . . ?
C53 P2 Ag1 117.84(8) . . ?
N9 P3 N16 96.04(10) . . ?
N9 P3 C106 101.89(11) . . ?
N16 P3 C106 97.65(11) . . ?
N9 P3 Ag2B 122.1(3) . . ?
N16 P3 Ag2B 111.6(2) . . ?
C106 P3 Ag2B 122.11(15) . . ?
N9 P3 Ag2 129.07(9) . . ?
N16 P3 Ag2 104.87(8) . . ?
C106 P3 Ag2 120.05(8) . . ?
N13 P4 N12 96.79(11) . . ?
N13 P4 C112 103.33(11) . . ?
N12 P4 C112 99.44(10) . . ?
N13 P4 Ag2 124.62(9) . . ?
N12 P4 Ag2 115.52(9) . . ?
C112 P4 Ag2 113.25(8) . . ?
N13 P4 Ag2B 131.2(2) . . ?
N12 P4 Ag2B 107.9(3) . . ?
C112 P4 Ag2B 112.82(13) . . ?
C119 O7 C122 108.6(3) . . ?
C126 O8 C123 110.0(3) . . ?
C127 O9 C130 108.0(4) . . ?
C32 N1 C1 108.2(2) . . ?
C32 N1 P1 128.93(18) . . ?
C1 N1 P1 122.49(18) . . ?
C2 N2 C3 120.7(2) . . ?
C9 N3 C8 117.9(2) . . ?
C9 N3 Ag1 124.99(18) . . ?
C8 N3 Ag1 115.66(16) . . ?
C13 N4 C10 107.9(2) . . ?
C13 N4 P2 129.92(18) . . ?
C10 N4 P2 122.09(17) . . ?
C15 N5 C18 108.2(2) . . ?
C15 N5 P2 128.92(17) . . ?
C18 N5 P2 121.13(16) . . ?
C19 N6 C20 120.1(2) . . ?
C26 N7 C25 120.1(2) . . ?
C26 N7 Ag1B 124.48(19) . . ?
C25 N7 Ag1B 112.65(17) . . ?
C30 N8 C27 108.5(2) . . ?
C30 N8 P1 128.72(18) . . ?
C27 N8 P1 122.65(17) . . ?
C91 N9 C60 107.9(2) . . ?
C91 N9 P3 129.35(18) . . ?
C60 N9 P3 122.51(17) . . ?
C61 N10 C62 120.7(2) . . ?
C68 N11 C67 116.6(2) . . ?
C68 N11 Ag2B 127.9(2) . . ?
C67 N11 Ag2B 114.08(19) . . ?
C72 N12 C69 107.9(2) . . ?
C72 N12 P4 129.25(19) . . ?
C69 N12 P4 121.96(17) . . ?
C74 N13 C77 107.4(2) . . ?
C74 N13 P4 129.22(18) . . ?
C77 N13 P4 123.36(17) . . ?
C78 N14 C79 120.4(2) . . ?
C85 N15 C84 116.8(2) . . ?
C85 N15 Ag2 124.37(17) . . ?
C84 N15 Ag2 117.88(15) . . ?
C89 N16 C86 108.1(2) . . ?
C89 N16 P3 129.94(18) . . ?
C86 N16 P3 121.14(16) . . ?
C34 C1 N1 108.0(2) . . ?
C34 C1 C2 129.0(3) . . ?
N1 C1 C2 122.7(2) . . ?
N2 C2 C1 120.1(2) . . ?
N2 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C8 C3 C4 118.8(2) . . ?
C8 C3 N2 118.5(2) . . ?
C4 C3 N2 122.7(2) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C35 120.6(3) . . ?
C4 C5 C35 120.2(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C36 119.6(3) . . ?
C5 C6 C36 121.5(2) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C7 119.1(2) . . ?
C3 C8 N3 120.5(2) . . ?
C7 C8 N3 120.3(2) . . ?
N3 C9 C10 125.5(2) . . ?
N3 C9 H9 117.3 . . ?
C10 C9 H9 117.3 . . ?
C11 C10 N4 107.4(2) . . ?
C11 C10 C9 126.8(2) . . ?
N4 C10 C9 125.8(2) . . ?
C10 C11 C12 108.4(2) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
C13 C12 C11 107.8(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 N4 108.5(2) . . ?
C12 C13 C14 128.2(2) . . ?
N4 C13 C14 123.1(2) . . ?
C13 C14 C15 111.8(2) . . ?
C13 C14 C39 109.4(2) . . ?
C15 C14 C39 109.3(2) . . ?
C13 C14 C37 108.4(2) . . ?
C15 C14 C37 110.0(2) . . ?
C39 C14 C37 107.8(2) . . ?
C16 C15 N5 107.8(2) . . ?
C16 C15 C14 128.6(2) . . ?
N5 C15 C14 123.5(2) . . ?
C15 C16 C17 108.3(2) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
C18 C17 C16 107.8(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 N5 107.9(2) . . ?
C17 C18 C19 130.4(2) . . ?
N5 C18 C19 121.6(2) . . ?
N6 C19 C18 118.8(2) . . ?
N6 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C25 C20 C21 119.3(2) . . ?
C25 C20 N6 119.6(2) . . ?
C21 C20 N6 121.1(2) . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 C41 119.4(2) . . ?
C23 C22 C41 121.3(2) . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 C42 120.0(3) . . ?
C22 C23 C42 121.1(2) . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C24 118.9(2) . . ?
C20 C25 N7 120.4(2) . . ?
C24 C25 N7 120.5(2) . . ?
N7 C26 C27 123.8(2) . . ?
N7 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C28 C27 N8 107.2(2) . . ?
C28 C27 C26 127.5(2) . . ?
N8 C27 C26 125.3(2) . . ?
C27 C28 C29 108.2(2) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
C30 C29 C28 108.3(2) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C29 C30 N8 107.8(2) . . ?
C29 C30 C31 128.6(2) . . ?
N8 C30 C31 123.4(2) . . ?
C32 C31 C30 112.0(2) . . ?
C32 C31 C43 110.1(2) . . ?
C30 C31 C43 109.4(2) . . ?
C32 C31 C45 108.5(2) . . ?
C30 C31 C45 110.2(2) . . ?
C43 C31 C45 106.5(2) . . ?
C33 C32 N1 107.7(2) . . ?
C33 C32 C31 128.8(2) . . ?
N1 C32 C31 123.2(2) . . ?
C32 C33 C34 108.8(2) . . ?
C32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C1 C34 C33 107.4(2) . . ?
C1 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 114.6(2) . . ?
C38 C37 H37A 108.6 . . ?
C14 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C14 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C14 115.0(2) . . ?
C40 C39 H39A 108.5 . . ?
C14 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C14 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 115.3(3) . . ?
C44 C43 H43A 108.5 . . ?
C31 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C31 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C31 115.6(2) . . ?
C46 C45 H45A 108.4 . . ?
C31 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C31 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 119.8(2) . . ?
C48 C47 P1 119.52(19) . . ?
C52 C47 P1 120.69(19) . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 119.6(3) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C58 119.7(2) . . ?
C54 C53 P2 121.80(19) . . ?
C58 C53 P2 118.54(19) . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C53 120.2(3) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
F1 C59 F2 106.2(3) . . ?
F1 C59 F3 107.0(3) . . ?
F2 C59 F3 106.3(4) . . ?
F1 C59 S1 113.4(3) . . ?
F2 C59 S1 112.3(3) . . ?
F3 C59 S1 111.2(3) . . ?
C93 C60 N9 108.8(2) . . ?
C93 C60 C61 131.1(3) . . ?
N9 C60 C61 120.1(2) . . ?
N10 C61 C60 117.7(2) . . ?
N10 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C63 C62 C67 118.3(2) . . ?
C63 C62 N10 122.6(2) . . ?
C67 C62 N10 119.1(2) . . ?
C64 C63 C62 121.9(2) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C63 C64 C65 119.6(2) . . ?
C63 C64 C95 120.4(3) . . ?
C65 C64 C95 120.0(2) . . ?
C66 C65 C64 118.7(2) . . ?
C66 C65 C94 120.2(3) . . ?
C64 C65 C94 121.2(2) . . ?
C65 C66 C67 121.9(2) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C62 119.7(2) . . ?
C66 C67 N11 119.7(2) . . ?
C62 C67 N11 120.5(2) . . ?
N11 C68 C69 124.7(2) . . ?
N11 C68 H68 117.6 . . ?
C69 C68 H68 117.6 . . ?
C70 C69 N12 107.7(2) . . ?
C70 C69 C68 126.9(3) . . ?
N12 C69 C68 125.4(2) . . ?
C69 C70 C71 108.3(2) . . ?
C69 C70 H70 125.8 . . ?
C71 C70 H70 125.8 . . ?
C72 C71 C70 107.8(2) . . ?
C72 C71 H71 126.1 . . ?
C70 C71 H71 126.1 . . ?
C71 C72 N12 108.3(2) . . ?
C71 C72 C73 128.1(2) . . ?
N12 C72 C73 123.4(2) . . ?
C72 C73 C74 112.5(2) . . ?
C72 C73 C96 108.0(2) . . ?
C74 C73 C96 110.0(2) . . ?
C72 C73 C98 109.4(2) . . ?
C74 C73 C98 109.3(2) . . ?
C96 C73 C98 107.5(2) . . ?
C75 C74 N13 108.2(2) . . ?
C75 C74 C73 127.7(2) . . ?
N13 C74 C73 124.1(2) . . ?
C74 C75 C76 108.6(2) . . ?
C74 C75 H75 125.7 . . ?
C76 C75 H75 125.7 . . ?
C77 C76 C75 107.4(2) . . ?
C77 C76 H76 126.3 . . ?
C75 C76 H76 126.3 . . ?
C76 C77 N13 108.4(2) . . ?
C76 C77 C78 128.5(2) . . ?
N13 C77 C78 122.9(2) . . ?
N14 C78 C77 120.7(2) . . ?
N14 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C84 118.5(2) . . ?
C80 C79 N14 122.3(2) . . ?
C84 C79 N14 119.2(2) . . ?
C81 C80 C79 121.9(2) . . ?
C81 C80 H80 119.0 . . ?
C79 C80 H80 119.0 . . ?
C80 C81 C82 119.3(2) . . ?
C80 C81 C100 119.9(2) . . ?
C82 C81 C100 120.7(2) . . ?
C83 C82 C81 119.0(2) . . ?
C83 C82 C101 119.6(2) . . ?
C81 C82 C101 121.3(2) . . ?
C84 C83 C82 121.9(2) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C79 119.3(2) . . ?
C83 C84 N15 121.2(2) . . ?
C79 C84 N15 119.5(2) . . ?
N15 C85 C86 126.7(2) . . ?
N15 C85 H85 116.7 . . ?
C86 C85 H85 116.7 . . ?
C87 C86 N16 107.5(2) . . ?
C87 C86 C85 124.9(2) . . ?
N16 C86 C85 127.6(2) . . ?
C86 C87 C88 108.1(2) . . ?
C86 C87 H87 125.9 . . ?
C88 C87 H87 125.9 . . ?
C89 C88 C87 107.3(2) . . ?
C89 C88 H88 126.3 . . ?
C87 C88 H88 126.3 . . ?
N16 C89 C88 109.0(2) . . ?
N16 C89 C90 122.7(2) . . ?
C88 C89 C90 128.0(2) . . ?
C91 C90 C89 112.8(2) . . ?
C91 C90 C104 108.9(2) . . ?
C89 C90 C104 109.0(2) . . ?
C91 C90 C102 110.2(2) . . ?
C89 C90 C102 107.9(2) . . ?
C104 C90 C102 107.9(2) . . ?
C92 C91 N9 107.5(2) . . ?
C92 C91 C90 127.8(2) . . ?
N9 C91 C90 124.7(2) . . ?
C91 C92 C93 108.6(2) . . ?
C91 C92 H92 125.7 . . ?
C93 C92 H92 125.7 . . ?
C60 C93 C92 107.3(2) . . ?
C60 C93 H93 126.4 . . ?
C92 C93 H93 126.4 . . ?
C65 C94 H94A 109.5 . . ?
C65 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C65 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C64 C95 H95A 109.5 . . ?
C64 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C64 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C73 114.8(2) . . ?
C97 C96 H96A 108.6 . . ?
C73 C96 H96A 108.6 . . ?
C97 C96 H96B 108.6 . . ?
C73 C96 H96B 108.6 . . ?
H96A C96 H96B 107.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C73 115.3(2) . . ?
C99 C98 H98A 108.5 . . ?
C73 C98 H98A 108.5 . . ?
C99 C98 H98B 108.5 . . ?
C73 C98 H98B 108.5 . . ?
H98A C98 H98B 107.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C81 C100 H10A 109.5 . . ?
C81 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C81 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C82 C101 H10D 109.5 . . ?
C82 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C82 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C90 114.7(2) . . ?
C103 C102 H10G 108.6 . . ?
C90 C102 H10G 108.6 . . ?
C103 C102 H10H 108.6 . . ?
C90 C102 H10H 108.6 . . ?
H10G C102 H10H 107.6 . . ?
C102 C103 H10I 109.5 . . ?
C102 C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C105 C104 C90 114.4(2) . . ?
C105 C104 H10L 108.7 . . ?
C90 C104 H10L 108.7 . . ?
C105 C104 H10M 108.7 . . ?
C90 C104 H10M 108.7 . . ?
H10L C104 H10M 107.6 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C104 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
C107 C106 C111 120.3(2) . . ?
C107 C106 P3 120.91(19) . . ?
C111 C106 P3 118.78(19) . . ?
C106 C107 C108 119.2(3) . . ?
C106 C107 H10Q 120.4 . . ?
C108 C107 H10Q 120.4 . . ?
C109 C108 C107 120.4(3) . . ?
C109 C108 H10R 119.8 . . ?
C107 C108 H10R 119.8 . . ?
C108 C109 C110 120.2(3) . . ?
C108 C109 H10S 119.9 . . ?
C110 C109 H10S 119.9 . . ?
C109 C110 C111 119.8(3) . . ?
C109 C110 H11A 120.1 . . ?
C111 C110 H11A 120.1 . . ?
C110 C111 C106 120.0(3) . . ?
C110 C111 H11B 120.0 . . ?
C106 C111 H11B 120.0 . . ?
C113 C112 C117 119.4(2) . . ?
C113 C112 P4 120.37(19) . . ?
C117 C112 P4 119.98(18) . . ?
C112 C113 C114 119.9(3) . . ?
C112 C113 H11C 120.0 . . ?
C114 C113 H11C 120.0 . . ?
C115 C114 C113 120.2(3) . . ?
C115 C114 H11D 119.9 . . ?
C113 C114 H11D 119.9 . . ?
C116 C115 C114 120.0(2) . . ?
C116 C115 H11E 120.0 . . ?
C114 C115 H11E 120.0 . . ?
C115 C116 C117 120.5(3) . . ?
C115 C116 H11F 119.7 . . ?
C117 C116 H11F 119.7 . . ?
C116 C117 C112 119.9(2) . . ?
C116 C117 H11G 120.1 . . ?
C112 C117 H11G 120.1 . . ?
O7 C119 C120 105.4(3) . . ?
O7 C119 H11H 110.7 . . ?
C120 C119 H11H 110.7 . . ?
O7 C119 H11I 110.7 . . ?
C120 C119 H11I 110.7 . . ?
H11H C119 H11I 108.8 . . ?
C119 C120 C121 102.8(3) . . ?
C119 C120 H11J 111.2 . . ?
C121 C120 H11J 111.2 . . ?
C119 C120 H11K 111.2 . . ?
C121 C120 H11K 111.2 . . ?
H11J C120 H11K 109.1 . . ?
C120 C121 C122 102.3(3) . . ?
C120 C121 H12C 111.3 . . ?
C122 C121 H12C 111.3 . . ?
C120 C121 H12D 111.3 . . ?
C122 C121 H12D 111.3 . . ?
H12C C121 H12D 109.2 . . ?
O7 C122 C121 107.7(3) . . ?
O7 C122 H12E 110.2 . . ?
C121 C122 H12E 110.2 . . ?
O7 C122 H12F 110.2 . . ?
C121 C122 H12F 110.2 . . ?
H12E C122 H12F 108.5 . . ?
O8 C123 C124 106.0(4) . . ?
O8 C123 H12G 110.5 . . ?
C124 C123 H12G 110.5 . . ?
O8 C123 H12H 110.5 . . ?
C124 C123 H12H 110.5 . . ?
H12G C123 H12H 108.7 . . ?
C123 C124 C125 101.8(4) . . ?
C123 C124 H12I 111.4 . . ?
C125 C124 H12I 111.4 . . ?
C123 C124 H12J 111.4 . . ?
C125 C124 H12J 111.4 . . ?
H12I C124 H12J 109.3 . . ?
C126 C125 C124 101.3(4) . . ?
C126 C125 H12K 111.5 . . ?
C124 C125 H12K 111.5 . . ?
C126 C125 H12L 111.5 . . ?
C124 C125 H12L 111.5 . . ?
H12K C125 H12L 109.3 . . ?
O8 C126 C125 106.2(4) . . ?
O8 C126 H12M 110.5 . . ?
C125 C126 H12M 110.5 . . ?
O8 C126 H12N 110.5 . . ?
C125 C126 H12N 110.5 . . ?
H12M C126 H12N 108.7 . . ?
O9 C127 C128 106.1(4) . . ?
O9 C127 H12O 110.5 . . ?
C128 C127 H12O 110.5 . . ?
O9 C127 H12P 110.5 . . ?
C128 C127 H12P 110.5 . . ?
H12O C127 H12P 108.7 . . ?
C127 C128 C129 102.5(4) . . ?
C127 C128 H04E 111.3 . . ?
C129 C128 H04E 111.3 . . ?
C127 C128 H04F 111.3 . . ?
C129 C128 H04F 111.3 . . ?
H04E C128 H04F 109.2 . . ?
C130 C129 C128 105.1(4) . . ?
C130 C129 H04M 110.7 . . ?
C128 C129 H04M 110.7 . . ?
C130 C129 H04N 110.7 . . ?
C128 C129 H04N 110.7 . . ?
H04M C129 H04N 108.8 . . ?
O9 C130 C129 107.3(4) . . ?
O9 C130 H04K 110.3 . . ?
C129 C130 H04K 110.3 . . ?
O9 C130 H04L 110.3 . . ?
C129 C130 H04L 110.3 . . ?
H04K C130 H04L 108.5 . . ?
C134 O10A C131 109.5(3) . . ?
O10A C131 C132 105.8(4) . . ?
O10A C131 H04G 110.6 . . ?
C132 C131 H04G 110.6 . . ?
O10A C131 H04H 110.6 . . ?
C132 C131 H04H 110.6 . . ?
H04G C131 H04H 108.7 . . ?
C131 C132 C133 101.0(3) . . ?
C131 C132 H04C 111.6 . . ?
C133 C132 H04C 111.6 . . ?
C131 C132 H04D 111.6 . . ?
C133 C132 H04D 111.6 . . ?
H04C C132 H04D 109.4 . . ?
C134 C133 C132 101.0(4) . . ?
C134 C133 H04A 111.6 . . ?
C132 C133 H04A 111.6 . . ?
C134 C133 H04B 111.6 . . ?
C132 C133 H04B 111.6 . . ?
H04A C133 H04B 109.4 . . ?
O10A C134 C133 106.2(5) . . ?
O10A C134 H04I 110.5 . . ?
C133 C134 H04I 110.5 . . ?
O10A C134 H04J 110.5 . . ?
C133 C134 H04J 110.5 . . ?
H04I C134 H04J 108.7 . . ?
C138 O10B C135 109.2(13) . . ?
O10B C135 C136 109.3(13) . . ?
O10B C135 H13A 109.8 . . ?
C136 C135 H13A 109.8 . . ?
O10B C135 H13B 109.8 . . ?
C136 C135 H13B 109.8 . . ?
H13A C135 H13B 108.3 . . ?
C135 C136 C137 104.5(13) . . ?
C135 C136 H13C 110.8 . . ?
C137 C136 H13C 110.8 . . ?
C135 C136 H13D 110.8 . . ?
C137 C136 H13D 110.8 . . ?
H13C C136 H13D 108.9 . . ?
C138 C137 C136 105.4(13) . . ?
C138 C137 H13E 110.7 . . ?
C136 C137 H13E 110.7 . . ?
C138 C137 H13F 110.7 . . ?
C136 C137 H13F 110.7 . . ?
H13E C137 H13F 108.8 . . ?
O10B C138 C137 108.8(13) . . ?
O10B C138 H13G 109.9 . . ?
C137 C138 H13G 109.9 . . ?
O10B C138 H13H 109.9 . . ?
C137 C138 H13H 109.9 . . ?
H13G C138 H13H 108.3 . . ?

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
O6A S2A C118 F6A 180.0(3) . . . . ?
O4A S2A C118 F6A -56.1(4) . . . . ?
O5A S2A C118 F6A 61.5(4) . . . . ?
O6A S2A C118 F4A -59.0(4) . . . . ?
O4A S2A C118 F4A 64.9(4) . . . . ?
O5A S2A C118 F4A -177.4(3) . . . . ?
O6A S2A C118 F5A 60.3(4) . . . . ?
O4A S2A C118 F5A -175.8(4) . . . . ?
O5A S2A C118 F5A -58.1(4) . . . . ?
O6B S2B C139 F6B -172(3) . . . . ?
O4B S2B C139 F6B -44(4) . . . . ?
O5B S2B C139 F6B 56(3) . . . . ?
O6B S2B C139 F4B -55(3) . . . . ?
O4B S2B C139 F4B 73(3) . . . . ?
O5B S2B C139 F4B 173(2) . . . . ?
O6B S2B C139 F5B 54(3) . . . . ?
O4B S2B C139 F5B -177(4) . . . . ?
O5B S2B C139 F5B -78(3) . . . . ?
N8 P1 N1 C32 5.8(2) . . . . ?
C47 P1 N1 C32 108.1(2) . . . . ?
Ag1 P1 N1 C32 -116.9(2) . . . . ?
Ag1B P1 N1 C32 -108.6(3) . . . . ?
N8 P1 N1 C1 -165.7(2) . . . . ?
C47 P1 N1 C1 -63.4(2) . . . . ?
Ag1 P1 N1 C1 71.6(2) . . . . ?
Ag1B P1 N1 C1 79.8(3) . . . . ?
N5 P2 N4 C13 -6.1(2) . . . . ?
C53 P2 N4 C13 -107.6(2) . . . . ?
Ag1B P2 N4 C13 121.9(3) . . . . ?
Ag1 P2 N4 C13 128.9(2) . . . . ?
N5 P2 N4 C10 169.4(2) . . . . ?
C53 P2 N4 C10 67.8(2) . . . . ?
Ag1B P2 N4 C10 -62.6(3) . . . . ?
Ag1 P2 N4 C10 -55.6(2) . . . . ?
N4 P2 N5 C15 1.7(2) . . . . ?
C53 P2 N5 C15 102.0(2) . . . . ?
Ag1B P2 N5 C15 -123.4(2) . . . . ?
Ag1 P2 N5 C15 -118.8(2) . . . . ?
N4 P2 N5 C18 -161.29(19) . . . . ?
C53 P2 N5 C18 -61.0(2) . . . . ?
Ag1B P2 N5 C18 73.6(2) . . . . ?
Ag1 P2 N5 C18 78.2(2) . . . . ?
N1 P1 N8 C30 -7.8(2) . . . . ?
C47 P1 N8 C30 -110.3(2) . . . . ?
Ag1 P1 N8 C30 122.9(2) . . . . ?
Ag1B P1 N8 C30 126.9(2) . . . . ?
N1 P1 N8 C27 167.16(19) . . . . ?
C47 P1 N8 C27 64.6(2) . . . . ?
Ag1 P1 N8 C27 -62.1(2) . . . . ?
Ag1B P1 N8 C27 -58.1(2) . . . . ?
N16 P3 N9 C91 -6.4(2) . . . . ?
C106 P3 N9 C91 -105.6(2) . . . . ?
Ag2B P3 N9 C91 113.8(3) . . . . ?
Ag2 P3 N9 C91 108.3(2) . . . . ?
N16 P3 N9 C60 166.8(2) . . . . ?
C106 P3 N9 C60 67.6(2) . . . . ?
Ag2B P3 N9 C60 -73.0(3) . . . . ?
Ag2 P3 N9 C60 -78.5(2) . . . . ?
N13 P4 N12 C72 1.8(2) . . . . ?
C112 P4 N12 C72 106.6(2) . . . . ?
Ag2 P4 N12 C72 -131.9(2) . . . . ?
Ag2B P4 N12 C72 -135.5(2) . . . . ?
N13 P4 N12 C69 -165.8(2) . . . . ?
C112 P4 N12 C69 -61.0(2) . . . . ?
Ag2 P4 N12 C69 60.5(2) . . . . ?
Ag2B P4 N12 C69 56.8(2) . . . . ?
N12 P4 N13 C74 -8.5(2) . . . . ?
C112 P4 N13 C74 -109.9(2) . . . . ?
Ag2 P4 N13 C74 119.0(2) . . . . ?
Ag2B P4 N13 C74 112.5(3) . . . . ?
N12 P4 N13 C77 170.2(2) . . . . ?
C112 P4 N13 C77 68.8(2) . . . . ?
Ag2 P4 N13 C77 -62.3(2) . . . . ?
Ag2B P4 N13 C77 -68.7(3) . . . . ?
N9 P3 N16 C89 0.6(2) . . . . ?
C106 P3 N16 C89 103.5(2) . . . . ?
Ag2B P3 N16 C89 -127.4(3) . . . . ?
Ag2 P3 N16 C89 -132.5(2) . . . . ?
N9 P3 N16 C86 -167.8(2) . . . . ?
C106 P3 N16 C86 -64.9(2) . . . . ?
Ag2B P3 N16 C86 64.1(3) . . . . ?
Ag2 P3 N16 C86 59.0(2) . . . . ?
C32 N1 C1 C34 -0.3(3) . . . . ?
P1 N1 C1 C34 172.84(19) . . . . ?
C32 N1 C1 C2 174.3(2) . . . . ?
P1 N1 C1 C2 -12.6(3) . . . . ?
C3 N2 C2 C1 178.8(2) . . . . ?
C34 C1 C2 N2 167.6(3) . . . . ?
N1 C1 C2 N2 -5.7(4) . . . . ?
C2 N2 C3 C8 132.5(3) . . . . ?
C2 N2 C3 C4 -47.9(4) . . . . ?
C8 C3 C4 C5 1.9(4) . . . . ?
N2 C3 C4 C5 -177.8(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C35 -178.8(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C35 C5 C6 C7 177.4(3) . . . . ?
C4 C5 C6 C36 178.6(3) . . . . ?
C35 C5 C6 C36 -2.9(4) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C36 C6 C7 C8 -178.6(3) . . . . ?
C4 C3 C8 C7 -1.8(4) . . . . ?
N2 C3 C8 C7 177.8(2) . . . . ?
C4 C3 C8 N3 -179.1(2) . . . . ?
N2 C3 C8 N3 0.5(3) . . . . ?
C6 C7 C8 C3 0.4(4) . . . . ?
C6 C7 C8 N3 177.7(2) . . . . ?
C9 N3 C8 C3 -124.1(3) . . . . ?
Ag1 N3 C8 C3 42.7(3) . . . . ?
C9 N3 C8 C7 58.7(3) . . . . ?
Ag1 N3 C8 C7 -134.5(2) . . . . ?
C8 N3 C9 C10 -172.9(3) . . . . ?
Ag1 N3 C9 C10 21.7(4) . . . . ?
C13 N4 C10 C11 0.4(3) . . . . ?
P2 N4 C10 C11 -175.9(2) . . . . ?
C13 N4 C10 C9 -178.7(3) . . . . ?
P2 N4 C10 C9 4.9(4) . . . . ?
N3 C9 C10 C11 -164.0(3) . . . . ?
N3 C9 C10 N4 15.0(4) . . . . ?
N4 C10 C11 C12 -1.4(3) . . . . ?
C9 C10 C11 C12 177.8(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 N4 -1.6(3) . . . . ?
C11 C12 C13 C14 -177.1(3) . . . . ?
C10 N4 C13 C12 0.7(3) . . . . ?
P2 N4 C13 C12 176.7(2) . . . . ?
C10 N4 C13 C14 176.5(2) . . . . ?
P2 N4 C13 C14 -7.5(4) . . . . ?
C12 C13 C14 C15 -160.8(3) . . . . ?
N4 C13 C14 C15 24.3(3) . . . . ?
C12 C13 C14 C39 -39.4(4) . . . . ?
N4 C13 C14 C39 145.6(2) . . . . ?
C12 C13 C14 C37 77.8(3) . . . . ?
N4 C13 C14 C37 -97.1(3) . . . . ?
C18 N5 C15 C16 -0.8(3) . . . . ?
P2 N5 C15 C16 -165.49(19) . . . . ?
C18 N5 C15 C14 -179.0(2) . . . . ?
P2 N5 C15 C14 16.3(4) . . . . ?
C13 C14 C15 C16 153.5(3) . . . . ?
C39 C14 C15 C16 32.1(4) . . . . ?
C37 C14 C15 C16 -86.0(3) . . . . ?
C13 C14 C15 N5 -28.7(3) . . . . ?
C39 C14 C15 N5 -150.1(2) . . . . ?
C37 C14 C15 N5 91.8(3) . . . . ?
N5 C15 C16 C17 1.0(3) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 N5 0.4(3) . . . . ?
C16 C17 C18 C19 -177.4(3) . . . . ?
C15 N5 C18 C17 0.2(3) . . . . ?
P2 N5 C18 C17 166.36(18) . . . . ?
C15 N5 C18 C19 178.3(2) . . . . ?
P2 N5 C18 C19 -15.6(3) . . . . ?
C20 N6 C19 C18 176.3(2) . . . . ?
C17 C18 C19 N6 172.2(3) . . . . ?
N5 C18 C19 N6 -5.4(4) . . . . ?
C19 N6 C20 C25 131.7(3) . . . . ?
C19 N6 C20 C21 -50.9(3) . . . . ?
C25 C20 C21 C22 1.2(4) . . . . ?
N6 C20 C21 C22 -176.2(2) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C22 C41 177.1(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C41 C22 C23 C24 -178.5(3) . . . . ?
C21 C22 C23 C42 179.3(3) . . . . ?
C41 C22 C23 C42 -0.1(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C42 C23 C24 C25 -176.9(3) . . . . ?
C21 C20 C25 C24 1.1(4) . . . . ?
N6 C20 C25 C24 178.6(2) . . . . ?
C21 C20 C25 N7 -174.2(2) . . . . ?
N6 C20 C25 N7 3.3(3) . . . . ?
C23 C24 C25 C20 -2.5(4) . . . . ?
C23 C24 C25 N7 172.8(2) . . . . ?
C26 N7 C25 C20 -123.2(3) . . . . ?
Ag1B N7 C25 C20 38.8(3) . . . . ?
C26 N7 C25 C24 61.5(3) . . . . ?
Ag1B N7 C25 C24 -136.5(2) . . . . ?
C25 N7 C26 C27 -172.5(2) . . . . ?
Ag1B N7 C26 C27 27.7(4) . . . . ?
C30 N8 C27 C28 1.3(3) . . . . ?
P1 N8 C27 C28 -174.56(19) . . . . ?
C30 N8 C27 C26 -176.7(2) . . . . ?
P1 N8 C27 C26 7.5(3) . . . . ?
N7 C26 C27 C28 -164.7(3) . . . . ?
N7 C26 C27 N8 12.9(4) . . . . ?
N8 C27 C28 C29 -1.5(3) . . . . ?
C26 C27 C28 C29 176.5(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 N8 -0.3(3) . . . . ?
C28 C29 C30 C31 -176.4(3) . . . . ?
C27 N8 C30 C29 -0.6(3) . . . . ?
P1 N8 C30 C29 174.91(19) . . . . ?
C27 N8 C30 C31 175.7(2) . . . . ?
P1 N8 C30 C31 -8.7(4) . . . . ?
C29 C30 C31 C32 -157.4(3) . . . . ?
N8 C30 C31 C32 27.1(3) . . . . ?
C29 C30 C31 C43 -35.0(4) . . . . ?
N8 C30 C31 C43 149.4(2) . . . . ?
C29 C30 C31 C45 81.7(3) . . . . ?
N8 C30 C31 C45 -93.8(3) . . . . ?
C1 N1 C32 C33 -0.4(3) . . . . ?
P1 N1 C32 C33 -172.90(19) . . . . ?
C1 N1 C32 C31 -174.8(2) . . . . ?
P1 N1 C32 C31 12.7(4) . . . . ?
C30 C31 C32 C33 157.9(3) . . . . ?
C43 C31 C32 C33 35.9(4) . . . . ?
C45 C31 C32 C33 -80.2(3) . . . . ?
C30 C31 C32 N1 -29.0(3) . . . . ?
C43 C31 C32 N1 -151.0(2) . . . . ?
C45 C31 C32 N1 92.9(3) . . . . ?
N1 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C33 C34 174.8(3) . . . . ?
N1 C1 C34 C33 0.8(3) . . . . ?
C2 C1 C34 C33 -173.3(3) . . . . ?
C32 C33 C34 C1 -1.1(3) . . . . ?
C13 C14 C37 C38 56.0(3) . . . . ?
C15 C14 C37 C38 -66.5(3) . . . . ?
C39 C14 C37 C38 174.4(3) . . . . ?
C13 C14 C39 C40 -62.1(3) . . . . ?
C15 C14 C39 C40 60.7(3) . . . . ?
C37 C14 C39 C40 -179.8(2) . . . . ?
C32 C31 C43 C44 62.0(3) . . . . ?
C30 C31 C43 C44 -61.5(3) . . . . ?
C45 C31 C43 C44 179.5(3) . . . . ?
C32 C31 C45 C46 -55.9(4) . . . . ?
C30 C31 C45 C46 67.1(4) . . . . ?
C43 C31 C45 C46 -174.4(3) . . . . ?
N1 P1 C47 C48 -46.4(2) . . . . ?
N8 P1 C47 C48 52.9(2) . . . . ?
Ag1 P1 C47 C48 175.59(18) . . . . ?
Ag1B P1 C47 C48 164.7(2) . . . . ?
N1 P1 C47 C52 133.8(2) . . . . ?
N8 P1 C47 C52 -126.9(2) . . . . ?
Ag1 P1 C47 C52 -4.2(2) . . . . ?
Ag1B P1 C47 C52 -15.1(3) . . . . ?
C52 C47 C48 C49 0.5(4) . . . . ?
P1 C47 C48 C49 -179.3(2) . . . . ?
C47 C48 C49 C50 1.4(4) . . . . ?
C48 C49 C50 C51 -1.4(4) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C48 C47 C52 C51 -2.4(4) . . . . ?
P1 C47 C52 C51 177.4(2) . . . . ?
C50 C51 C52 C47 2.5(4) . . . . ?
N5 P2 C53 C54 136.1(2) . . . . ?
N4 P2 C53 C54 -125.3(2) . . . . ?
Ag1B P2 C53 C54 1.9(3) . . . . ?
Ag1 P2 C53 C54 -8.8(2) . . . . ?
N5 P2 C53 C58 -44.3(2) . . . . ?
N4 P2 C53 C58 54.3(2) . . . . ?
Ag1B P2 C53 C58 -178.5(3) . . . . ?
Ag1 P2 C53 C58 170.78(19) . . . . ?
C58 C53 C54 C55 -1.2(4) . . . . ?
P2 C53 C54 C55 178.4(2) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C55 C56 C57 0.0(5) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C56 C57 C58 C53 0.4(5) . . . . ?
C54 C53 C58 C57 0.6(4) . . . . ?
P2 C53 C58 C57 -179.1(3) . . . . ?
O3 S1 C59 F1 55.0(3) . . . . ?
O2 S1 C59 F1 177.2(3) . . . . ?
O1 S1 C59 F1 -62.6(3) . . . . ?
O3 S1 C59 F2 175.4(3) . . . . ?
O2 S1 C59 F2 -62.5(3) . . . . ?
O1 S1 C59 F2 57.8(3) . . . . ?
O3 S1 C59 F3 -65.6(4) . . . . ?
O2 S1 C59 F3 56.6(3) . . . . ?
O1 S1 C59 F3 176.8(3) . . . . ?
C91 N9 C60 C93 -0.7(3) . . . . ?
P3 N9 C60 C93 -175.2(2) . . . . ?
C91 N9 C60 C61 -178.1(2) . . . . ?
P3 N9 C60 C61 7.4(4) . . . . ?
C62 N10 C61 C60 -179.6(2) . . . . ?
C93 C60 C61 N10 -172.7(3) . . . . ?
N9 C60 C61 N10 4.1(4) . . . . ?
C61 N10 C62 C63 58.8(3) . . . . ?
C61 N10 C62 C67 -121.2(3) . . . . ?
C67 C62 C63 C64 -0.1(4) . . . . ?
N10 C62 C63 C64 179.8(2) . . . . ?
C62 C63 C64 C65 0.2(4) . . . . ?
C62 C63 C64 C95 -179.9(2) . . . . ?
C63 C64 C65 C66 -0.1(4) . . . . ?
C95 C64 C65 C66 -180.0(2) . . . . ?
C63 C64 C65 C94 -179.5(2) . . . . ?
C95 C64 C65 C94 0.6(4) . . . . ?
C64 C65 C66 C67 -0.2(4) . . . . ?
C94 C65 C66 C67 179.3(2) . . . . ?
C65 C66 C67 C62 0.3(4) . . . . ?
C65 C66 C67 N11 -178.3(2) . . . . ?
C63 C62 C67 C66 -0.1(3) . . . . ?
N10 C62 C67 C66 180.0(2) . . . . ?
C63 C62 C67 N11 178.4(2) . . . . ?
N10 C62 C67 N11 -1.5(3) . . . . ?
C68 N11 C67 C66 -58.4(3) . . . . ?
Ag2B N11 C67 C66 134.0(3) . . . . ?
C68 N11 C67 C62 123.0(3) . . . . ?
Ag2B N11 C67 C62 -44.5(3) . . . . ?
C67 N11 C68 C69 170.5(2) . . . . ?
Ag2B N11 C68 C69 -23.9(4) . . . . ?
C72 N12 C69 C70 -0.1(3) . . . . ?
P4 N12 C69 C70 169.87(19) . . . . ?
C72 N12 C69 C68 -180.0(2) . . . . ?
P4 N12 C69 C68 -10.0(3) . . . . ?
N11 C68 C69 C70 169.2(3) . . . . ?
N11 C68 C69 N12 -10.9(4) . . . . ?
N12 C69 C70 C71 0.9(3) . . . . ?
C68 C69 C70 C71 -179.3(3) . . . . ?
C69 C70 C71 C72 -1.3(4) . . . . ?
C70 C71 C72 N12 1.3(3) . . . . ?
C70 C71 C72 C73 175.5(3) . . . . ?
C69 N12 C72 C71 -0.7(3) . . . . ?
P4 N12 C72 C71 -169.7(2) . . . . ?
C69 N12 C72 C73 -175.3(2) . . . . ?
P4 N12 C72 C73 15.7(4) . . . . ?
C71 C72 C73 C74 160.9(3) . . . . ?
N12 C72 C73 C74 -25.7(3) . . . . ?
C71 C72 C73 C96 -77.6(3) . . . . ?
N12 C72 C73 C96 95.9(3) . . . . ?
C71 C72 C73 C98 39.2(4) . . . . ?
N12 C72 C73 C98 -147.4(2) . . . . ?
C77 N13 C74 C75 0.6(3) . . . . ?
P4 N13 C74 C75 179.5(2) . . . . ?
C77 N13 C74 C73 179.2(2) . . . . ?
P4 N13 C74 C73 -1.9(4) . . . . ?
C72 C73 C74 C75 -162.5(3) . . . . ?
C96 C73 C74 C75 77.0(3) . . . . ?
C98 C73 C74 C75 -40.8(4) . . . . ?
C72 C73 C74 N13 19.2(4) . . . . ?
C96 C73 C74 N13 -101.3(3) . . . . ?
C98 C73 C74 N13 141.0(3) . . . . ?
N13 C74 C75 C76 -0.6(3) . . . . ?
C73 C74 C75 C76 -179.1(3) . . . . ?
C74 C75 C76 C77 0.4(3) . . . . ?
C75 C76 C77 N13 0.0(3) . . . . ?
C75 C76 C77 C78 176.0(2) . . . . ?
C74 N13 C77 C76 -0.4(3) . . . . ?
P4 N13 C77 C76 -179.37(18) . . . . ?
C74 N13 C77 C78 -176.6(2) . . . . ?
P4 N13 C77 C78 4.4(3) . . . . ?
C79 N14 C78 C77 -177.7(2) . . . . ?
C76 C77 C78 N14 -167.2(3) . . . . ?
N13 C77 C78 N14 8.2(4) . . . . ?
C78 N14 C79 C80 47.7(3) . . . . ?
C78 N14 C79 C84 -134.0(2) . . . . ?
C84 C79 C80 C81 -0.1(3) . . . . ?
N14 C79 C80 C81 178.3(2) . . . . ?
C79 C80 C81 C82 1.3(4) . . . . ?
C79 C80 C81 C100 -178.9(2) . . . . ?
C80 C81 C82 C83 -1.4(4) . . . . ?
C100 C81 C82 C83 178.7(2) . . . . ?
C80 C81 C82 C101 -179.4(2) . . . . ?
C100 C81 C82 C101 0.8(4) . . . . ?
C81 C82 C83 C84 0.5(4) . . . . ?
C101 C82 C83 C84 178.4(2) . . . . ?
C82 C83 C84 C79 0.7(4) . . . . ?
C82 C83 C84 N15 -179.4(2) . . . . ?
C80 C79 C84 C83 -0.9(3) . . . . ?
N14 C79 C84 C83 -179.3(2) . . . . ?
C80 C79 C84 N15 179.2(2) . . . . ?
N14 C79 C84 N15 0.8(3) . . . . ?
C85 N15 C84 C83 -51.2(3) . . . . ?
Ag2 N15 C84 C83 139.46(19) . . . . ?
C85 N15 C84 C79 128.6(2) . . . . ?
Ag2 N15 C84 C79 -40.7(3) . . . . ?
C84 N15 C85 C86 175.9(2) . . . . ?
Ag2 N15 C85 C86 -15.6(4) . . . . ?
C89 N16 C86 C87 -0.3(3) . . . . ?
P3 N16 C86 C87 170.4(2) . . . . ?
C89 N16 C86 C85 176.1(3) . . . . ?
P3 N16 C86 C85 -13.2(4) . . . . ?
N15 C85 C86 C87 161.9(3) . . . . ?
N15 C85 C86 N16 -13.9(5) . . . . ?
N16 C86 C87 C88 1.0(3) . . . . ?
C85 C86 C87 C88 -175.5(3) . . . . ?
C86 C87 C88 C89 -1.4(4) . . . . ?
C86 N16 C89 C88 -0.6(3) . . . . ?
P3 N16 C89 C88 -170.2(2) . . . . ?
C86 N16 C89 C90 -174.6(2) . . . . ?
P3 N16 C89 C90 15.8(4) . . . . ?
C87 C88 C89 N16 1.2(3) . . . . ?
C87 C88 C89 C90 174.8(3) . . . . ?
N16 C89 C90 C91 -25.4(4) . . . . ?
C88 C89 C90 C91 161.8(3) . . . . ?
N16 C89 C90 C104 -146.4(2) . . . . ?
C88 C89 C90 C104 40.8(4) . . . . ?
N16 C89 C90 C102 96.6(3) . . . . ?
C88 C89 C90 C102 -76.2(4) . . . . ?
C60 N9 C91 C92 1.2(3) . . . . ?
P3 N9 C91 C92 175.2(2) . . . . ?
C60 N9 C91 C90 -178.2(3) . . . . ?
P3 N9 C91 C90 -4.2(4) . . . . ?
C89 C90 C91 C92 -159.2(3) . . . . ?
C104 C90 C91 C92 -38.0(4) . . . . ?
C102 C90 C91 C92 80.2(4) . . . . ?
C89 C90 C91 N9 20.1(4) . . . . ?
C104 C90 C91 N9 141.3(3) . . . . ?
C102 C90 C91 N9 -100.5(3) . . . . ?
N9 C91 C92 C93 -1.3(4) . . . . ?
C90 C91 C92 C93 178.1(3) . . . . ?
N9 C60 C93 C92 -0.1(4) . . . . ?
C61 C60 C93 C92 176.9(3) . . . . ?
C91 C92 C93 C60 0.9(4) . . . . ?
C72 C73 C96 C97 -67.2(3) . . . . ?
C74 C73 C96 C97 56.0(3) . . . . ?
C98 C73 C96 C97 174.8(3) . . . . ?
C72 C73 C98 C99 61.9(3) . . . . ?
C74 C73 C98 C99 -61.7(3) . . . . ?
C96 C73 C98 C99 179.0(3) . . . . ?
C91 C90 C102 C103 67.4(4) . . . . ?
C89 C90 C102 C103 -56.2(4) . . . . ?
C104 C90 C102 C103 -173.9(3) . . . . ?
C91 C90 C104 C105 -60.4(3) . . . . ?
C89 C90 C104 C105 63.0(3) . . . . ?
C102 C90 C104 C105 180.0(3) . . . . ?
N9 P3 C106 C107 -143.4(2) . . . . ?
N16 P3 C106 C107 118.7(2) . . . . ?
Ag2B P3 C106 C107 -2.8(4) . . . . ?
Ag2 P3 C106 C107 6.6(2) . . . . ?
N9 P3 C106 C111 37.9(2) . . . . ?
N16 P3 C106 C111 -59.9(2) . . . . ?
Ag2B P3 C106 C111 178.5(4) . . . . ?
Ag2 P3 C106 C111 -172.06(19) . . . . ?
C111 C106 C107 C108 0.9(4) . . . . ?
P3 C106 C107 C108 -177.7(2) . . . . ?
C106 C107 C108 C109 -0.9(4) . . . . ?
C107 C108 C109 C110 0.3(5) . . . . ?
C108 C109 C110 C111 0.2(5) . . . . ?
C109 C110 C111 C106 -0.2(5) . . . . ?
C107 C106 C111 C110 -0.4(4) . . . . ?
P3 C106 C111 C110 178.2(2) . . . . ?
N13 P4 C112 C113 60.0(2) . . . . ?
N12 P4 C112 C113 -39.4(2) . . . . ?
Ag2 P4 C112 C113 -162.5(2) . . . . ?
Ag2B P4 C112 C113 -153.5(3) . . . . ?
N13 P4 C112 C117 -125.6(2) . . . . ?
N12 P4 C112 C117 135.0(2) . . . . ?
Ag2 P4 C112 C117 11.9(2) . . . . ?
Ag2B P4 C112 C117 20.9(4) . . . . ?
C117 C112 C113 C114 0.9(4) . . . . ?
P4 C112 C113 C114 175.3(2) . . . . ?
C112 C113 C114 C115 0.7(5) . . . . ?
C113 C114 C115 C116 -1.8(5) . . . . ?
C114 C115 C116 C117 1.2(4) . . . . ?
C115 C116 C117 C112 0.4(4) . . . . ?
C113 C112 C117 C116 -1.4(4) . . . . ?
P4 C112 C117 C116 -175.9(2) . . . . ?
C122 O7 C119 C120 -28.6(4) . . . . ?
O7 C119 C120 C121 37.1(5) . . . . ?
C119 C120 C121 C122 -30.7(4) . . . . ?
C119 O7 C122 C121 8.3(4) . . . . ?
C120 C121 C122 O7 14.7(4) . . . . ?
C126 O8 C123 C124 -14.3(5) . . . . ?
O8 C123 C124 C125 32.6(5) . . . . ?
C123 C124 C125 C126 -37.4(5) . . . . ?
C123 O8 C126 C125 -10.4(5) . . . . ?
C124 C125 C126 O8 30.1(5) . . . . ?
C130 O9 C127 C128 -32.9(6) . . . . ?
O9 C127 C128 C129 32.2(6) . . . . ?
C127 C128 C129 C130 -19.7(6) . . . . ?
C127 O9 C130 C129 19.6(6) . . . . ?
C128 C129 C130 O9 1.2(6) . . . . ?
C134 O10A C131 C132 15.9(5) . . . . ?
O10A C131 C132 C133 -34.7(5) . . . . ?
C131 C132 C133 C134 39.5(4) . . . . ?
C131 O10A C134 C133 10.3(6) . . . . ?
C132 C133 C134 O10A -31.3(5) . . . . ?
C138 O10B C135 C136 13(4) . . . . ?
O10B C135 C136 C137 -17(4) . . . . ?
C135 C136 C137 C138 15(4) . . . . ?
C135 O10B C138 C137 -3(4) . . . . ?
C136 C137 C138 O10B -7(4) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.061

