# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_nv261-2
_database_code_depnum_ccdc_archive 'CCDC 2362899'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N O2 P'
_chemical_formula_sum            'C30 H34 N O2 P'
_chemical_formula_weight         471.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0275(4)
_cell_length_b                   11.5923(8)
_cell_length_c                   18.8673(12)
_cell_angle_alpha                77.543(5)
_cell_angle_beta                 83.197(5)
_cell_angle_gamma                89.080(6)
_cell_volume                     1278.15(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26194
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -3 1 0.1510
-3 0 -1 0.3900
0 -5 -2 0.1000
0 5 2 0.0950
0 0 1 0.0510
0 0 -1 0.0760

_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details      
;
 555 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5390
_reflns_number_total             6206
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+0.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N(H), C22(H22), C16(H16), C26(H26), C23(H23), C25(H25), C2(H2), C8(H8),
 C6(H6), C12(H12), C3(H3), C15(H15), C13(H13)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P P 0.55883(5) 0.44491(2) 0.24547(2) 0.01810(9) Uani 1 1 d . . . . .
O2 O 0.16124(14) 0.63350(8) 0.52375(5) 0.02352(18) Uani 1 1 d . . . . .
O1 O 0.03618(17) 0.69787(9) 0.62250(5) 0.0332(2) Uani 1 1 d . . . . .
N N 0.40231(17) 0.45283(9) 0.32598(5) 0.0204(2) Uani 1 1 d . . . . .
H H 0.288243 0.403790 0.341389 0.024 Uiso 1 1 calc R U . . .
C21 C 0.49764(18) 0.29309(10) 0.24138(6) 0.0182(2) Uani 1 1 d . . . . .
C11 C 0.39141(18) 0.52656(9) 0.17655(6) 0.0178(2) Uani 1 1 d . . . . .
C9 C 0.5384(2) 0.77962(10) 0.50087(7) 0.0234(2) Uani 1 1 d . . . . .
C24 C 0.42932(18) 0.05599(10) 0.23171(6) 0.0185(2) Uani 1 1 d . . . . .
C14 C 0.17415(18) 0.66770(9) 0.06308(6) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.32593(19) 0.62596(10) 0.46775(6) 0.0195(2) Uani 1 1 d . . . . .
C22 C 0.66247(19) 0.20854(10) 0.25588(6) 0.0204(2) Uani 1 1 d . . . . .
H22 H 0.800422 0.230762 0.269021 0.024 Uiso 1 1 calc R U . . .
C1 C 0.44478(19) 0.53213(9) 0.36842(6) 0.0189(2) Uani 1 1 d . . . . .
C16 C 0.18308(19) 0.57440(11) 0.19109(6) 0.0226(2) Uani 1 1 d . . . . .
H16 H 0.111677 0.559756 0.239882 0.027 Uiso 1 1 calc R U . . .
C4 C 0.51909(19) 0.69555(10) 0.45541(6) 0.0201(2) Uani 1 1 d . . . . .
C26 C 0.29585(19) 0.25717(10) 0.22323(7) 0.0234(2) Uani 1 1 d . . . . .
H26 H 0.179826 0.312820 0.213770 0.028 Uiso 1 1 calc R U . . .
C23 C 0.62816(19) 0.09193(10) 0.25141(6) 0.0209(2) Uani 1 1 d . . . . .
H23 H 0.742756 0.035809 0.262022 0.025 Uiso 1 1 calc R U . . .
C27 C 0.38894(19) -0.07048(10) 0.22369(6) 0.0209(2) Uani 1 1 d . . . . .
C17 C 0.06792(19) 0.74787(10) 0.00064(6) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.1842(2) 0.70509(11) 0.57207(7) 0.0256(3) Uani 1 1 d . . . . .
C25 C 0.26335(19) 0.14090(10) 0.21890(7) 0.0237(2) Uani 1 1 d . . . . .
H25 H 0.124104 0.118295 0.206869 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6452(2) 0.59778(10) 0.35646(7) 0.0222(2) Uani 1 1 d . . . . .
H2 H 0.757733 0.587163 0.318741 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3762(2) 0.78214(11) 0.55661(7) 0.0265(3) Uani 1 1 d . . . . .
H8 H 0.389842 0.837043 0.586688 0.032 Uiso 1 1 calc R U . . .
C6 C 0.28474(19) 0.54688(10) 0.42556(6) 0.0198(2) Uani 1 1 d . . . . .
H6 H 0.148801 0.502888 0.435304 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4874(2) 0.54792(11) 0.10388(6) 0.0233(2) Uani 1 1 d . . . . .
H12 H 0.629364 0.515506 0.092193 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6798(2) 0.67729(10) 0.39886(7) 0.0225(2) Uani 1 1 d . . . . .
H3 H 0.816144 0.720900 0.389567 0.027 Uiso 1 1 calc R U . . .
C18 C -0.1293(2) 0.81721(11) 0.02900(7) 0.0259(3) Uani 1 1 d . . . . .
H18A H -0.246223 0.761907 0.056438 0.039 Uiso 1 1 calc R U . . .
H18B H -0.189323 0.869127 -0.012400 0.039 Uiso 1 1 calc R U . . .
H18C H -0.078486 0.864919 0.061101 0.039 Uiso 1 1 calc R U . . .
C15 C 0.07656(19) 0.64371(10) 0.13527(7) 0.0229(2) Uani 1 1 d . . . . .
H15 H -0.066219 0.675283 0.146888 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3800(2) 0.61538(11) 0.04852(6) 0.0231(2) Uani 1 1 d . . . . .
H13 H 0.447873 0.626379 -0.000572 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6061(2) -0.14045(11) 0.22027(8) 0.0272(3) Uani 1 1 d . . . . .
H28A H 0.711303 -0.099473 0.179298 0.041 Uiso 1 1 calc R U . . .
H28B H 0.574078 -0.219610 0.213303 0.041 Uiso 1 1 calc R U . . .
H28C H 0.671979 -0.147059 0.266028 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7341(2) 0.86300(12) 0.48538(8) 0.0320(3) Uani 1 1 d . . . . .
H10A H 0.873010 0.817885 0.485526 0.048 Uiso 1 1 calc R U . . .
H10B H 0.726840 0.909786 0.523088 0.048 Uiso 1 1 calc R U . . .
H10C H 0.730483 0.915874 0.437408 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0137(2) 0.67208(11) -0.04869(7) 0.0273(3) Uani 1 1 d . . . . .
H20A H 0.114304 0.633796 -0.070905 0.041 Uiso 1 1 calc R U . . .
H20B H -0.088796 0.722411 -0.087214 0.041 Uiso 1 1 calc R U . . .
H20C H -0.118626 0.611634 -0.019439 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2419(2) 0.83832(11) -0.04480(7) 0.0301(3) Uani 1 1 d . . . . .
H19A H 0.302096 0.883287 -0.012831 0.045 Uiso 1 1 calc R U . . .
H19B H 0.170901 0.892470 -0.082756 0.045 Uiso 1 1 calc R U . . .
H19C H 0.363638 0.796793 -0.067734 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2874(2) -0.06801(11) 0.15257(8) 0.0318(3) Uani 1 1 d . . . . .
H29A H 0.140152 -0.031025 0.155082 0.048 Uiso 1 1 calc R U . . .
H29B H 0.271727 -0.148954 0.146011 0.048 Uiso 1 1 calc R U . . .
H29C H 0.385462 -0.022482 0.111191 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2285(2) -0.13390(11) 0.28922(8) 0.0299(3) Uani 1 1 d . . . . .
H30A H 0.296588 -0.138002 0.334339 0.045 Uiso 1 1 calc R U . . .
H30B H 0.198000 -0.214043 0.283625 0.045 Uiso 1 1 calc R U . . .
H30C H 0.088224 -0.090167 0.291557 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P N 1.7099(10) . ?
P C21 1.8236(12) . ?
P C11 1.8314(11) . ?
O2 C5 1.3776(14) . ?
O2 C7 1.3781(14) . ?
O1 C7 1.2145(15) . ?
N H 0.8800 . ?
N C1 1.3876(14) . ?
C21 C22 1.3929(15) . ?
C21 C26 1.3951(16) . ?
C11 C16 1.3861(16) . ?
C11 C12 1.3950(16) . ?
C9 C4 1.4446(16) . ?
C9 C8 1.3533(18) . ?
C9 C10 1.4981(18) . ?
C24 C23 1.3916(16) . ?
C24 C27 1.5321(15) . ?
C24 C25 1.3967(16) . ?
C14 C17 1.5325(15) . ?
C14 C15 1.3894(16) . ?
C14 C13 1.3963(16) . ?
C5 C4 1.3949(16) . ?
C5 C6 1.3801(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3927(16) . ?
C1 C2 1.4072(17) . ?
C1 C6 1.3963(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.3949(17) . ?
C4 C3 1.4028(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.3862(17) . ?
C23 H23 0.9500 . ?
C27 C28 1.5311(16) . ?
C27 C29 1.5341(17) . ?
C27 C30 1.5336(17) . ?
C17 C18 1.5329(16) . ?
C17 C20 1.5346(17) . ?
C17 C19 1.5392(17) . ?
C7 C8 1.4363(18) . ?
C25 H25 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.3773(17) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.3834(17) . ?
C3 H3 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N P C21 99.99(5) . . ?
N P C11 102.99(5) . . ?
C21 P C11 100.81(5) . . ?
C5 O2 C7 121.85(10) . . ?
P N H 118.1 . . ?
C1 N P 123.79(8) . . ?
C1 N H 118.1 . . ?
C22 C21 P 118.36(9) . . ?
C22 C21 C26 118.04(10) . . ?
C26 C21 P 123.59(9) . . ?
C16 C11 P 125.34(9) . . ?
C16 C11 C12 117.47(10) . . ?
C12 C11 P 117.08(8) . . ?
C4 C9 C10 120.00(11) . . ?
C8 C9 C4 118.84(11) . . ?
C8 C9 C10 121.15(11) . . ?
C23 C24 C27 122.70(10) . . ?
C23 C24 C25 117.18(10) . . ?
C25 C24 C27 120.12(10) . . ?
C15 C14 C17 123.32(10) . . ?
C15 C14 C13 116.89(10) . . ?
C13 C14 C17 119.79(10) . . ?
O2 C5 C4 121.01(10) . . ?
O2 C5 C6 115.61(10) . . ?
C6 C5 C4 123.38(11) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.02(11) . . ?
C23 C22 H22 119.5 . . ?
N C1 C2 122.30(10) . . ?
N C1 C6 119.18(10) . . ?
C6 C1 C2 118.52(10) . . ?
C11 C16 H16 119.5 . . ?
C11 C16 C15 121.08(11) . . ?
C15 C16 H16 119.5 . . ?
C5 C4 C9 118.36(11) . . ?
C5 C4 C3 116.24(10) . . ?
C3 C4 C9 125.40(11) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.51(10) . . ?
C25 C26 H26 119.7 . . ?
C24 C23 C22 121.30(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C27 C29 109.83(9) . . ?
C24 C27 C30 109.04(10) . . ?
C28 C27 C24 111.98(9) . . ?
C28 C27 C29 107.29(11) . . ?
C28 C27 C30 108.87(10) . . ?
C30 C27 C29 109.79(11) . . ?
C14 C17 C18 112.01(10) . . ?
C14 C17 C20 109.17(9) . . ?
C14 C17 C19 109.77(10) . . ?
C18 C17 C20 109.16(10) . . ?
C18 C17 C19 107.51(10) . . ?
C20 C17 C19 109.18(10) . . ?
O2 C7 C8 116.93(11) . . ?
O1 C7 O2 116.07(11) . . ?
O1 C7 C8 126.98(12) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.93(11) . . ?
C26 C25 H25 119.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.68(11) . . ?
C3 C2 H2 119.7 . . ?
C9 C8 C7 122.59(11) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C5 C6 C1 119.37(10) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.29(10) . . ?
C13 C12 H12 119.4 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.73(11) . . ?
C2 C3 H3 119.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 C16 121.62(10) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.56(11) . . ?
C12 C13 H13 119.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
P N C1 C2 -12.55(15) . . . . ?
P N C1 C6 168.10(8) . . . . ?
P C21 C22 C23 -178.01(9) . . . . ?
P C21 C26 C25 177.93(9) . . . . ?
P C11 C16 C15 174.56(9) . . . . ?
P C11 C12 C13 -175.75(10) . . . . ?
O2 C5 C4 C9 -2.59(16) . . . . ?
O2 C5 C4 C3 177.48(10) . . . . ?
O2 C5 C6 C1 -178.87(9) . . . . ?
O2 C7 C8 C9 -5.12(18) . . . . ?
O1 C7 C8 C9 176.67(13) . . . . ?
N P C21 C22 -105.94(9) . . . . ?
N P C21 C26 75.24(11) . . . . ?
N P C11 C16 -3.31(11) . . . . ?
N P C11 C12 172.84(9) . . . . ?
N C1 C2 C3 178.82(10) . . . . ?
N C1 C6 C5 -179.77(10) . . . . ?
C21 P N C1 156.49(9) . . . . ?
C21 P C11 C16 99.71(11) . . . . ?
C21 P C11 C12 -84.15(10) . . . . ?
C21 C22 C23 C24 0.59(18) . . . . ?
C21 C26 C25 C24 -0.54(19) . . . . ?
C11 P N C1 -99.86(9) . . . . ?
C11 P C21 C22 148.64(9) . . . . ?
C11 P C21 C26 -30.19(11) . . . . ?
C11 C16 C15 C14 -0.03(19) . . . . ?
C11 C12 C13 C14 1.81(19) . . . . ?
C9 C4 C3 C2 -177.88(11) . . . . ?
C5 O2 C7 O1 -174.56(11) . . . . ?
C5 O2 C7 C8 7.03(16) . . . . ?
C5 C4 C3 C2 2.05(17) . . . . ?
C22 C21 C26 C25 -0.90(18) . . . . ?
C1 C2 C3 C4 0.34(18) . . . . ?
C16 C11 C12 C13 0.70(18) . . . . ?
C4 C9 C8 C7 -0.52(18) . . . . ?
C4 C5 C6 C1 1.68(17) . . . . ?
C26 C21 C22 C23 0.88(17) . . . . ?
C23 C24 C27 C28 -14.64(15) . . . . ?
C23 C24 C27 C29 -133.74(12) . . . . ?
C23 C24 C27 C30 105.91(13) . . . . ?
C23 C24 C25 C26 1.96(18) . . . . ?
C27 C24 C23 C22 177.84(10) . . . . ?
C27 C24 C25 C26 -177.86(11) . . . . ?
C17 C14 C15 C16 -177.15(11) . . . . ?
C17 C14 C13 C12 176.29(11) . . . . ?
C7 O2 C5 C4 -3.31(16) . . . . ?
C7 O2 C5 C6 177.22(10) . . . . ?
C25 C24 C23 C22 -1.97(17) . . . . ?
C25 C24 C27 C28 165.17(11) . . . . ?
C25 C24 C27 C29 46.07(15) . . . . ?
C25 C24 C27 C30 -74.27(14) . . . . ?
C2 C1 C6 C5 0.86(16) . . . . ?
C8 C9 C4 C5 4.39(17) . . . . ?
C8 C9 C4 C3 -175.69(11) . . . . ?
C6 C5 C4 C9 176.84(10) . . . . ?
C6 C5 C4 C3 -3.09(17) . . . . ?
C6 C1 C2 C3 -1.83(17) . . . . ?
C12 C11 C16 C15 -1.57(18) . . . . ?
C15 C14 C17 C18 11.73(16) . . . . ?
C15 C14 C17 C20 -109.28(12) . . . . ?
C15 C14 C17 C19 131.08(12) . . . . ?
C15 C14 C13 C12 -3.33(18) . . . . ?
C13 C14 C17 C18 -167.86(11) . . . . ?
C13 C14 C17 C20 71.13(13) . . . . ?
C13 C14 C17 C19 -48.51(14) . . . . ?
C13 C14 C15 C16 2.45(17) . . . . ?
C10 C9 C4 C5 -174.89(11) . . . . ?
C10 C9 C4 C3 5.03(18) . . . . ?
C10 C9 C8 C7 178.75(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nv221-5
_database_code_depnum_ccdc_archive 'CCDC 2362900'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Au Cl N O2 P'
_chemical_formula_sum            'C30 H34 Au Cl N O2 P'
_chemical_formula_weight         703.97
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.8340(4)
_cell_length_b                   14.4821(6)
_cell_length_c                   18.7055(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.538(3)
_cell_angle_gamma                90
_cell_volume                     2875.57(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27867
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    5.291
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 1 3 0.0770
9 -1 -4 0.0790
0 -1 -2 0.0600
-1 3 6 0.0770
0 -5 6 0.0080
0 1 -1 0.0400
0 -1 8 0.0350

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21126
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      '311 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5435
_reflns_number_total             7111
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -2.493
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N(H), C12(H12), C6(H6), C16(H16), C2(H2), C13(H13), C22(H22), C18(H18),
 C19(H19), C15(H15), C3(H3), C8(H8), C21(H21)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au Au 0.50565(2) 0.37127(2) 0.56038(2) 0.02151(7) Uani 1 1 d . . . . .
Cl Cl 0.62454(11) 0.38797(7) 0.67543(6) 0.0291(2) Uani 1 1 d . . . . .
P P 0.38774(10) 0.35715(7) 0.44943(6) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.7518(3) 0.4082(2) 0.22691(15) 0.0302(7) Uani 1 1 d . . . . .
O1 O 0.8778(3) 0.4181(3) 0.14791(18) 0.0464(9) Uani 1 1 d . . . . .
N N 0.4543(3) 0.3923(2) 0.38003(18) 0.0231(7) Uani 1 1 d . . . . .
H H 0.414378 0.435944 0.351818 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3196(4) 0.1829(3) 0.4854(2) 0.0234(9) Uani 1 1 d . . . . .
H12 H 0.324485 0.208185 0.532702 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6100(4) 0.4015(3) 0.3062(2) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.568341 0.453739 0.281855 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3418(4) 0.2389(3) 0.4287(2) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.7167(4) 0.3657(3) 0.2860(2) 0.0261(9) Uani 1 1 d . . . . .
C16 C 0.3349(4) 0.2005(3) 0.3597(2) 0.0217(8) Uani 1 1 d . . . . .
H16 H 0.348331 0.238200 0.320404 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6314(4) 0.2855(3) 0.3999(2) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.602396 0.257988 0.439664 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5655(4) 0.3598(3) 0.3623(2) 0.0225(9) Uani 1 1 d . . . . .
C13 C 0.2905(4) 0.0910(3) 0.4731(2) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.274625 0.054075 0.512215 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2422(4) 0.5028(3) 0.4808(2) 0.0226(9) Uani 1 1 d . . . . .
H22 H 0.303186 0.508609 0.524811 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7835(4) 0.2913(3) 0.3210(2) 0.0267(9) Uani 1 1 d . . . . .
C14 C 0.2838(4) 0.0503(3) 0.4042(2) 0.0238(9) Uani 1 1 d . . . . .
C17 C 0.2508(4) 0.4307(3) 0.4338(2) 0.0215(8) Uani 1 1 d . . . . .
C9 C 0.8927(4) 0.2573(3) 0.2944(2) 0.0320(10) Uani 1 1 d . . . . .
C7 C 0.8549(5) 0.3769(4) 0.1997(3) 0.0361(12) Uani 1 1 d . . . . .
C29 C -0.1717(4) 0.5978(3) 0.3458(3) 0.0344(11) Uani 1 1 d . . . . .
H29A H -0.169770 0.563310 0.300997 0.052 Uiso 1 1 calc R U . . .
H29B H -0.232989 0.648165 0.335103 0.052 Uiso 1 1 calc R U . . .
H29C H -0.196096 0.556253 0.382010 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1579(4) 0.4209(3) 0.3707(2) 0.0263(9) Uani 1 1 d . . . . .
H18 H 0.159907 0.369572 0.339317 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0565(4) 0.5618(3) 0.4007(2) 0.0231(9) Uani 1 1 d . . . . .
C19 C 0.0626(4) 0.4860(3) 0.3540(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.000608 0.479453 0.310571 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3083(4) 0.1069(3) 0.3484(2) 0.0231(8) Uani 1 1 d . . . . .
H15 H 0.306893 0.081047 0.301537 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7388(4) 0.2522(3) 0.3792(2) 0.0281(9) Uani 1 1 d . . . . .
H3 H 0.782867 0.201763 0.404964 0.034 Uiso 1 1 calc R U . . .
C27 C -0.0410(4) 0.6377(3) 0.3762(2) 0.0274(9) Uani 1 1 d . . . . .
C23 C 0.2518(4) -0.0519(3) 0.3933(2) 0.0282(9) Uani 1 1 d . . . . .
C8 C 0.9217(5) 0.2987(4) 0.2353(3) 0.0354(11) Uani 1 1 d . . . . .
H8 H 0.990199 0.274814 0.216296 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1455(4) 0.5668(3) 0.4646(2) 0.0261(9) Uani 1 1 d . . . . .
H21 H 0.140411 0.615137 0.498162 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0044(4) 0.6921(3) 0.3159(3) 0.0329(10) Uani 1 1 d . . . . .
H30A H 0.003807 0.651732 0.273748 0.049 Uiso 1 1 calc R U . . .
H30B H 0.090175 0.714573 0.334254 0.049 Uiso 1 1 calc R U . . .
H30C H -0.051863 0.744686 0.301097 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9654(5) 0.1769(4) 0.3315(3) 0.0452(13) Uani 1 1 d . . . . .
H10A H 0.998009 0.192068 0.382890 0.068 Uiso 1 1 calc R U . . .
H10B H 1.035820 0.162974 0.307573 0.068 Uiso 1 1 calc R U . . .
H10C H 0.909952 0.122937 0.328442 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2617(5) -0.0855(3) 0.3165(2) 0.0358(11) Uani 1 1 d . . . . .
H26A H 0.199795 -0.052788 0.279832 0.054 Uiso 1 1 calc R U . . .
H26B H 0.245056 -0.152032 0.312570 0.054 Uiso 1 1 calc R U . . .
H26C H 0.346642 -0.073108 0.308138 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3418(7) -0.1096(3) 0.4482(3) 0.0488(15) Uani 1 1 d . . . . .
H24A H 0.428745 -0.095011 0.444795 0.073 Uiso 1 1 calc R U . . .
H24B H 0.325470 -0.175258 0.437819 0.073 Uiso 1 1 calc R U . . .
H24C H 0.329258 -0.095642 0.497549 0.073 Uiso 1 1 calc R U . . .
C28 C -0.0511(5) 0.7034(3) 0.4393(3) 0.0371(11) Uani 1 1 d . . . . .
H28A H -0.116723 0.749485 0.422460 0.056 Uiso 1 1 calc R U . . .
H28B H 0.029776 0.734557 0.455996 0.056 Uiso 1 1 calc R U . . .
H28C H -0.072916 0.667964 0.479669 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1155(6) -0.0650(4) 0.4041(4) 0.0561(16) Uani 1 1 d . . . . .
H25A H 0.110306 -0.048064 0.454091 0.084 Uiso 1 1 calc R U . . .
H25B H 0.090719 -0.129798 0.395328 0.084 Uiso 1 1 calc R U . . .
H25C H 0.058736 -0.025614 0.369625 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Cl 2.2892(10) . ?
Au P 2.2181(11) . ?
P N 1.685(4) . ?
P C11 1.803(4) . ?
P C17 1.802(4) . ?
O2 C5 1.383(5) . ?
O2 C7 1.393(6) . ?
O1 C7 1.205(6) . ?
N H 0.8800 . ?
N C1 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(6) . ?
C12 C13 1.376(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(6) . ?
C6 C1 1.378(6) . ?
C11 C16 1.394(6) . ?
C5 C4 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.401(6) . ?
C2 C3 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(6) . ?
C22 H22 0.9500 . ?
C22 C17 1.380(6) . ?
C22 C21 1.386(6) . ?
C4 C9 1.458(6) . ?
C4 C3 1.396(6) . ?
C14 C15 1.394(6) . ?
C14 C23 1.525(6) . ?
C17 C18 1.397(6) . ?
C9 C8 1.349(6) . ?
C9 C10 1.496(7) . ?
C7 C8 1.434(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.530(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C20 C19 1.413(6) . ?
C20 C27 1.530(6) . ?
C20 C21 1.379(6) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C27 C30 1.535(6) . ?
C27 C28 1.537(6) . ?
C23 C26 1.541(6) . ?
C23 C24 1.518(7) . ?
C23 C25 1.541(7) . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
P Au Cl 178.85(4) . . ?
N P Au 115.97(13) . . ?
N P C11 105.27(18) . . ?
N P C17 99.32(18) . . ?
C11 P Au 111.77(13) . . ?
C17 P Au 113.47(14) . . ?
C17 P C11 110.12(19) . . ?
C5 O2 C7 121.1(4) . . ?
P N H 116.4 . . ?
C1 N P 127.2(3) . . ?
C1 N H 116.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C1 C6 C5 118.8(4) . . ?
C12 C11 P 118.2(3) . . ?
C12 C11 C16 119.1(4) . . ?
C16 C11 P 122.6(3) . . ?
O2 C5 C6 115.4(4) . . ?
O2 C5 C4 121.4(4) . . ?
C6 C5 C4 123.1(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
N C1 C2 121.1(4) . . ?
C6 C1 N 119.0(4) . . ?
C6 C1 C2 119.9(4) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C5 C4 C9 118.9(4) . . ?
C5 C4 C3 116.9(4) . . ?
C3 C4 C9 124.1(4) . . ?
C13 C14 C23 119.9(4) . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C23 122.9(4) . . ?
C22 C17 P 120.2(3) . . ?
C22 C17 C18 119.1(4) . . ?
C18 C17 P 120.5(3) . . ?
C4 C9 C10 119.5(4) . . ?
C8 C9 C4 117.9(4) . . ?
C8 C9 C10 122.6(4) . . ?
O2 C7 C8 117.0(4) . . ?
O1 C7 O2 116.2(5) . . ?
O1 C7 C8 126.8(5) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C19 C20 C27 119.3(4) . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 C27 122.9(4) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C29 C27 C30 109.3(4) . . ?
C29 C27 C28 108.4(4) . . ?
C20 C27 C29 111.8(4) . . ?
C20 C27 C30 106.6(4) . . ?
C20 C27 C28 111.4(4) . . ?
C30 C27 C28 109.2(4) . . ?
C14 C23 C26 112.0(4) . . ?
C14 C23 C25 107.5(4) . . ?
C26 C23 C25 109.3(4) . . ?
C24 C23 C14 110.2(4) . . ?
C24 C23 C26 107.6(4) . . ?
C24 C23 C25 110.2(5) . . ?
C9 C8 C7 123.6(4) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Au P N C1 58.4(4) . . . . ?
Au P C11 C12 34.1(4) . . . . ?
Au P C11 C16 -142.1(3) . . . . ?
Au P C17 C22 14.9(4) . . . . ?
Au P C17 C18 -170.9(3) . . . . ?
P N C1 C6 -175.6(3) . . . . ?
P N C1 C2 5.1(6) . . . . ?
P C11 C16 C15 175.0(3) . . . . ?
P C17 C18 C19 -170.6(3) . . . . ?
O2 C5 C4 C9 -0.3(6) . . . . ?
O2 C5 C4 C3 -178.7(4) . . . . ?
O2 C7 C8 C9 -2.6(7) . . . . ?
O1 C7 C8 C9 178.3(5) . . . . ?
N P C11 C12 160.8(3) . . . . ?
N P C11 C16 -15.4(4) . . . . ?
N P C17 C22 -108.8(3) . . . . ?
N P C17 C18 65.4(4) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C12 C13 C14 C23 179.7(4) . . . . ?
C6 C5 C4 C9 178.4(4) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C11 P N C1 -65.7(4) . . . . ?
C11 P C17 C22 141.0(3) . . . . ?
C11 P C17 C18 -44.8(4) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C11 C16 C15 C14 2.3(6) . . . . ?
C5 O2 C7 O1 179.7(4) . . . . ?
C5 O2 C7 C8 0.5(6) . . . . ?
C5 C6 C1 N -176.3(4) . . . . ?
C5 C6 C1 C2 3.0(6) . . . . ?
C5 C4 C9 C8 -1.7(6) . . . . ?
C5 C4 C9 C10 -179.8(4) . . . . ?
C5 C4 C3 C2 1.0(6) . . . . ?
C1 C6 C5 O2 176.8(4) . . . . ?
C1 C6 C5 C4 -2.0(6) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C13 C12 C11 P -176.7(3) . . . . ?
C13 C12 C11 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C13 C14 C23 C26 -174.4(4) . . . . ?
C13 C14 C23 C24 -54.6(6) . . . . ?
C13 C14 C23 C25 65.5(5) . . . . ?
C22 C17 C18 C19 3.6(6) . . . . ?
C4 C9 C8 C7 3.1(7) . . . . ?
C17 P N C1 -179.7(3) . . . . ?
C17 P C11 C12 -93.0(4) . . . . ?
C17 P C11 C16 90.8(4) . . . . ?
C17 C22 C21 C20 -1.2(6) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C9 C4 C3 C2 -177.4(4) . . . . ?
C7 O2 C5 C6 -178.0(4) . . . . ?
C7 O2 C5 C4 0.9(6) . . . . ?
C19 C20 C27 C29 47.2(5) . . . . ?
C19 C20 C27 C30 -72.2(5) . . . . ?
C19 C20 C27 C28 168.7(4) . . . . ?
C19 C20 C21 C22 3.6(6) . . . . ?
C15 C14 C23 C26 5.1(6) . . . . ?
C15 C14 C23 C24 124.8(5) . . . . ?
C15 C14 C23 C25 -115.0(5) . . . . ?
C3 C2 C1 N 177.3(4) . . . . ?
C3 C2 C1 C6 -2.0(6) . . . . ?
C3 C4 C9 C8 176.7(4) . . . . ?
C3 C4 C9 C10 -1.5(7) . . . . ?
C27 C20 C19 C18 173.2(4) . . . . ?
C27 C20 C21 C22 -171.8(4) . . . . ?
C23 C14 C15 C16 178.7(4) . . . . ?
C21 C22 C17 P 171.8(3) . . . . ?
C21 C22 C17 C18 -2.5(6) . . . . ?
C21 C20 C19 C18 -2.4(6) . . . . ?
C21 C20 C27 C29 -137.4(4) . . . . ?
C21 C20 C27 C30 103.2(5) . . . . ?
C21 C20 C27 C28 -15.9(6) . . . . ?
C10 C9 C8 C7 -178.8(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 82.9
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.2
_STOE_evaluation_LANA_max_2theta_desired 60.2
_STOE_evaluation_LANA_mean_redundancy 2.7
_STOE_evaluation_LANA_number_refls_after_OR 19229
_STOE_evaluation_LANA_number_refls_outliers 4557
_STOE_evaluation_LANA_number_refls_total 23786
_STOE_evaluation_LANA_number_refls_unique 7024
_STOE_evaluation_LANA_number_refls_written 19229
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.3   12.7   19.1   25.5   31.9   38.3   44.7   51.1   57.5
#----------------------------------------------------------------------------
<Resolution>    5.46   3.02   2.11   1.60   1.29   1.08   0.94   0.83   0.75
N(total)         132    589   1538   2844   4417   4922   4595   3753    996
<Redundancy>     2.8    3.2    3.8    4.0    4.1    3.4    2.5    1.9    1.3
Complet. [%%]    94.7   95.7   98.3   99.1   99.6  100.1   99.7   95.3   36.2
<I/sigma>      118.5   73.7   50.7   36.3   23.3   17.2   10.6    6.3    3.9
R(int)         0.047  0.024  0.021  0.024  0.026  0.034  0.048  0.080  0.162
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     NV221-5
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '52 min'
_STOE_measurement_total_frame_number 311
_STOE_measurement_total_run_number 7
_STOE_measurement_tube_power     '49.8 W'
####################################################################### 
# 
# 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_nv222a-2
_database_code_depnum_ccdc_archive 'CCDC 2362901'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H132 Au4 N4 O8 P4, 6[C7H8]'
_chemical_formula_sum            'C162 H180 Au4 N4 O8 P4'
_chemical_formula_weight         3222.84
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2081(10)
_cell_length_b                   17.4588(10)
_cell_length_c                   17.3078(13)
_cell_angle_alpha                99.362(5)
_cell_angle_beta                 103.687(6)
_cell_angle_gamma                105.043(5)
_cell_volume                     3911.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    75780
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.6276
_exptl_absorpt_correction_T_min  0.2459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 1 0.0890
4 -2 5 0.0850
-3 1 -4 0.0790
4 -1 -4 0.0240
-4 1 4 0.0340
0 -4 -1 0.0770
-3 5 -4 0.1090
2 -7 2 0.0890

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.857
_diffrn_reflns_theta_min         1.960
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      '727 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15144
_reflns_number_total             21641
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.330
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         21641
_refine_ls_number_restraints     1867
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+15.1428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30B \\sim C29A \\sim C15 \\sim C28A \\sim C29B \\sim C30A \\sim C27A \\sim
C27B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
C1B \\sim C1A \\sim C2B \\sim C2A \\sim O2A \\sim C5A \\sim C4A \\sim C7A \\sim
C9A \\sim C10A \\sim C8A \\sim C5B \\sim C4B \\sim C9B \\sim C8B \\sim C7B
\\sim C10B \\sim O2B \\sim O1A \\sim O1B \\sim C6A \\sim C3A \\sim C6B \\sim
C3B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2.5A
C21B \\sim C28B \\sim C22B \\sim C22A \\sim C23B \\sim C23A \\sim C24A \\sim
C24B \\sim C25A \\sim C25B \\sim C26B \\sim C26A: within 2.5A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.5A
C17A \\sim C20A \\sim C18A \\sim C19A \\sim C19B \\sim C17B \\sim C20B \\sim
C18B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
C11B \\sim C16B \\sim C15B \\sim C14B \\sim C13B \\sim C12B \\sim C15A \\sim
C14A \\sim C13A \\sim C12A \\sim C16A \\sim C11A: within 2.5A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.5A
C57A \\sim C60A \\sim C59A \\sim C58A \\sim C57B \\sim C60B \\sim C58B \\sim
C59B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
C47A \\sim C48A \\sim C49A \\sim C50A \\sim C47B \\sim C49B \\sim C48B \\sim
C50B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
4. Others
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C27B)=Sof(C15)=Sof(H15B)=
 Sof(H15C)=Sof(H15D)=Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=
 Sof(C4B)=Sof(C9B)=Sof(C8B)=Sof(H8B)=Sof(C7B)=Sof(O1B)=Sof(C10B)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(O2B)=1-FVAR(2)
 Sof(O2A)=Sof(C1A)=Sof(C6A)=Sof(H6A)=Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(C3A)=
 Sof(H3A)=Sof(O1A)=Sof(C4A)=Sof(C7A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C8A)=Sof(H8A)=FVAR(2)
 Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=
 Sof(H25B)=Sof(C26B)=Sof(H26B)=1-FVAR(3)
 Sof(C28B)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=FVAR(3)
 Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C17B)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(4)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17A)=FVAR(4)
 Sof(C11B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15E)=Sof(C14B)=Sof(C13B)=
 Sof(H13B)=Sof(C12B)=Sof(H12B)=1-FVAR(5)
 Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=FVAR(5)
 Sof(C57B)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C58B)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(6)
 Sof(C57A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(6)
 Sof(C47B)=Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C48B)=Sof(H48D)=
 Sof(H48E)=Sof(H48F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(7)
 Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(7)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46),
 C6A(H6A), C56(H56), C52(H52), C53(H53), C55(H55), C2A(H2A), C3A(H3A),
 C16A(H16A), C15A(H15A), C13A(H13A), C12A(H12A), C38(H38), C8A(H8A), C22A(H22A),
  C23A(H23A), C25A(H25A), C26A(H26A), C6B(H6B), C2B(H2B), C3B(H3B), C8B(H8B),
 C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B), C16B(H16B), C15B(H15E),
 C13B(H13B), C12B(H12B)
5.b Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C41(C42,C43,C44,C45,C46), C56(C51,C52,C53,C54,C55),
 C11A(C16A,C15A,C14A,C13A,C12A), C28B(C22A,C23A,C24A,C25A,C26A), C21B(C22B,C23B,
 C24B,C25B,C26B), C11B(C16B,C15B,C14B,C13B,C12B)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C), C60A(H60A,
 H60B,H60C), C59A(H59A,H59B,H59C), C50A(H50A,H50B,H50C), C10A(H10A,H10B,H10C),
 C58A(H58A,H58B,H58C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18A(H18A,
 H18B,H18C), C30B(H30A,H30B,H30C), C15(H15B,H15C,H15D), C29B(H29A,H29B,H29C),
 C29A(H29D,H29E,H29F), C28A(H28A,H28B,H28C), C30A(H30D,H30E,H30F), C10B(H10D,
 H10E,H10F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C18B(H18D,H18E,H18F),
 C60B(H60D,H60E,H60F), C58B(H58D,H58E,H58F), C59B(H59D,H59E,H59F), C49B(H49D,
 H49E,H49F), C48B(H48D,H48E,H48F), C50B(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51411(2) 0.66754(2) 0.55199(2) 0.02417(7) Uani 1 1 d . . . . .
Au2 Au 0.69620(2) 0.59581(2) 0.63125(2) 0.03056(7) Uani 1 1 d . . . . .
P2 P 0.58886(11) 0.40045(9) 0.57224(10) 0.0251(3) Uani 1 1 d . . . . .
P1 P 0.70973(13) 0.71962(9) 0.69859(11) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.6006(4) 0.7361(3) 0.6673(3) 0.0274(11) Uani 1 1 d . . . . .
N2 N 0.6849(4) 0.4787(3) 0.5734(4) 0.0311(12) Uani 1 1 d . . . . .
O4 O 0.7961(4) 0.3104(3) 0.3911(4) 0.0520(16) Uani 1 1 d . . . . .
O2A O 0.6823(10) 0.9708(8) 0.8817(9) 0.0330(19) Uani 0.476(12) 1 d . U P A 1
C31 C 0.7472(3) 0.4690(2) 0.5218(3) 0.0296(13) Uani 1 1 d G . . . .
C32 C 0.7437(3) 0.39229(18) 0.4812(3) 0.0360(16) Uani 1 1 d G . . . .
H32 H 0.699772 0.344559 0.488613 0.043 Uiso 1 1 calc R U . . .
C33 C 0.8045(3) 0.38542(18) 0.4299(3) 0.0365(16) Uani 1 1 d G . . . .
C34 C 0.8687(3) 0.4553(2) 0.4191(3) 0.0436(18) Uani 1 1 d G . . . .
C35 C 0.8722(3) 0.5320(2) 0.4597(3) 0.049(2) Uani 1 1 d G . . . .
H35 H 0.916168 0.579698 0.452311 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8115(3) 0.53884(17) 0.5110(3) 0.0364(16) Uani 1 1 d G . . . .
H36 H 0.813875 0.591268 0.538768 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5271(3) 0.4414(3) 0.6420(2) 0.0312(13) Uani 1 1 d G . . . .
C42 C 0.4554(3) 0.4790(3) 0.6133(2) 0.0298(13) Uani 1 1 d G . . . .
H42 H 0.439060 0.482636 0.557798 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4077(3) 0.5115(3) 0.6659(3) 0.0375(15) Uani 1 1 d G . . . .
H43 H 0.358682 0.537258 0.646260 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4316(4) 0.5062(3) 0.7471(3) 0.0443(18) Uani 1 1 d G . . . .
C45 C 0.5033(4) 0.4686(3) 0.77575(19) 0.050(2) Uani 1 1 d G . . . .
H45 H 0.519701 0.464966 0.831264 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5511(3) 0.4361(3) 0.7232(2) 0.0384(16) Uani 1 1 d G . . . .
H46 H 0.600080 0.410345 0.742803 0.046 Uiso 1 1 calc R U . . .
C1A C 0.575(2) 0.794(3) 0.714(3) 0.028(2) Uani 0.476(12) 1 d . U P A 1
C6A C 0.6472(14) 0.8582(14) 0.7762(15) 0.029(2) Uani 0.476(12) 1 d . U P A 1
H6A H 0.718343 0.866595 0.787247 0.035 Uiso 0.476(12) 1 calc R U P A 1
C56 C 0.7425(3) 0.3579(2) 0.6727(3) 0.046(2) Uani 1 1 d G . . . .
H56 H 0.785778 0.411183 0.677661 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6422(3) 0.3323(2) 0.6231(3) 0.0308(14) Uani 1 1 d G . . . .
C52 C 0.5790(2) 0.2543(2) 0.6158(3) 0.0356(15) Uani 1 1 d G . . . .
H52 H 0.510424 0.236832 0.581903 0.043 Uiso 1 1 calc R U . . .
C53 C 0.6159(3) 0.2020(2) 0.6581(3) 0.0429(17) Uani 1 1 d G . . . .
H53 H 0.572666 0.148718 0.653128 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7162(4) 0.2276(3) 0.7077(3) 0.0433(18) Uani 1 1 d G . . . .
C55 C 0.7795(3) 0.3056(3) 0.7150(3) 0.052(2) Uani 1 1 d G . . . .
H55 H 0.848021 0.323067 0.748888 0.063 Uiso 1 1 calc R U . . .
C2A C 0.4682(18) 0.7812(13) 0.7047(10) 0.028(2) Uani 0.476(12) 1 d D U P A 1
H2A H 0.420093 0.735305 0.664551 0.033 Uiso 0.476(12) 1 calc R U P A 1
C5A C 0.6080(13) 0.9080(12) 0.8200(13) 0.030(2) Uani 0.476(12) 1 d . U P A 1
C3A C 0.4320(16) 0.8324(12) 0.7513(10) 0.031(2) Uani 0.476(12) 1 d D U P A 1
H3A H 0.361136 0.822641 0.743728 0.037 Uiso 0.476(12) 1 calc R U P A 1
O3 O 0.8339(5) 0.2263(3) 0.3047(5) 0.079(2) Uani 1 1 d . . . . .
O1A O 0.7281(12) 1.0827(9) 0.9804(10) 0.052(3) Uani 0.476(12) 1 d . U P A 1
C11A C 0.7544(9) 0.7255(8) 0.8033(6) 0.030(2) Uani 0.514(15) 1 d G U P B 1
C16A C 0.8357(9) 0.7867(6) 0.8606(6) 0.032(2) Uani 0.514(15) 1 d G U P B 1
H16A H 0.870543 0.832978 0.844759 0.038 Uiso 0.514(15) 1 calc R U P B 1
C15A C 0.8661(9) 0.7801(5) 0.9410(6) 0.035(2) Uani 0.514(15) 1 d G U P B 1
H15A H 0.921685 0.821885 0.980203 0.042 Uiso 0.514(15) 1 calc R U P B 1
C14A C 0.8151(9) 0.7123(6) 0.9642(6) 0.032(2) Uani 0.514(15) 1 d G U P B 1
C13A C 0.7338(9) 0.6511(6) 0.9069(7) 0.033(2) Uani 0.514(15) 1 d G U P B 1
H13A H 0.698948 0.604805 0.922767 0.040 Uiso 0.514(15) 1 calc R U P B 1
C12A C 0.7034(8) 0.6577(7) 0.8265(7) 0.034(2) Uani 0.514(15) 1 d G U P B 1
H12A H 0.647804 0.615896 0.787323 0.041 Uiso 0.514(15) 1 calc R U P B 1
C4A C 0.5044(14) 0.8987(11) 0.8097(11) 0.0296(19) Uani 0.476(12) 1 d . U P A 1
C37 C 0.8495(7) 0.2968(5) 0.3381(7) 0.063(3) Uani 1 1 d . . . . .
C47A C 0.3651(19) 0.5448(13) 0.7945(13) 0.039(3) Uani 0.54(3) 1 d . U P C 1
C39 C 0.9286(6) 0.4430(5) 0.3630(7) 0.054(2) Uani 1 1 d . . . . .
C40 C 0.9981(6) 0.5141(5) 0.3474(6) 0.054(2) Uani 1 1 d . . . . .
H40A H 1.029365 0.495028 0.306469 0.082 Uiso 1 1 calc R U . . .
H40B H 1.051436 0.544845 0.398453 0.082 Uiso 1 1 calc R U . . .
H40C H 0.959477 0.549395 0.327090 0.082 Uiso 1 1 calc R U . . .
C38 C 0.9172(6) 0.3667(5) 0.3240(7) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.954660 0.358604 0.286264 0.070 Uiso 1 1 calc R U . . .
C57A C 0.7478(18) 0.166(2) 0.758(2) 0.049(4) Uani 0.57(2) 1 d . U P D 1
C7A C 0.6550(15) 1.0286(9) 0.9306(10) 0.034(2) Uani 0.476(12) 1 d . U P A 1
C48A C 0.4094(17) 0.5503(14) 0.8860(13) 0.043(4) Uani 0.54(3) 1 d . U P C 1
H48A H 0.373630 0.577803 0.917573 0.065 Uiso 0.54(3) 1 calc R U P C 1
H48B H 0.482087 0.581328 0.903967 0.065 Uiso 0.54(3) 1 calc R U P C 1
H48C H 0.400668 0.495115 0.894842 0.065 Uiso 0.54(3) 1 calc R U P C 1
C49A C 0.2524(18) 0.4889(13) 0.7646(14) 0.048(4) Uani 0.54(3) 1 d . U P C 1
H49A H 0.247340 0.439200 0.784924 0.071 Uiso 0.54(3) 1 calc R U P C 1
H49B H 0.229042 0.474196 0.704607 0.071 Uiso 0.54(3) 1 calc R U P C 1
H49C H 0.209712 0.518045 0.785434 0.071 Uiso 0.54(3) 1 calc R U P C 1
C60A C 0.845(2) 0.1583(15) 0.7398(13) 0.055(4) Uani 0.57(2) 1 d . U P D 1
H60A H 0.830558 0.136781 0.680845 0.083 Uiso 0.57(2) 1 calc R U P D 1
H60B H 0.870073 0.120959 0.769588 0.083 Uiso 0.57(2) 1 calc R U P D 1
H60C H 0.897019 0.212091 0.757022 0.083 Uiso 0.57(2) 1 calc R U P D 1
C59A C 0.6745(17) 0.0773(13) 0.7266(13) 0.056(4) Uani 0.57(2) 1 d . U P D 1
H59A H 0.610771 0.074408 0.740302 0.083 Uiso 0.57(2) 1 calc R U P D 1
H59B H 0.706569 0.040779 0.752505 0.083 Uiso 0.57(2) 1 calc R U P D 1
H59C H 0.660002 0.060458 0.667102 0.083 Uiso 0.57(2) 1 calc R U P D 1
C9A C 0.4760(14) 0.9550(9) 0.8623(10) 0.032(2) Uani 0.476(12) 1 d . U P A 1
C50A C 0.3673(17) 0.6285(11) 0.7809(13) 0.046(4) Uani 0.54(3) 1 d . U P C 1
H50A H 0.331869 0.652880 0.815309 0.069 Uiso 0.54(3) 1 calc R U P C 1
H50B H 0.333315 0.623622 0.723158 0.069 Uiso 0.54(3) 1 calc R U P C 1
H50C H 0.438195 0.663392 0.795264 0.069 Uiso 0.54(3) 1 calc R U P C 1
C10A C 0.3617(13) 0.9442(11) 0.8530(11) 0.037(3) Uani 0.476(12) 1 d . U P A 1
H10A H 0.328362 0.948209 0.798011 0.055 Uiso 0.476(12) 1 calc R U P A 1
H10B H 0.355634 0.987007 0.893980 0.055 Uiso 0.476(12) 1 calc R U P A 1
H10C H 0.329005 0.890513 0.861010 0.055 Uiso 0.476(12) 1 calc R U P A 1
C8A C 0.5468(16) 1.0179(9) 0.9186(10) 0.034(2) Uani 0.476(12) 1 d . U P A 1
H8A H 0.526526 1.056100 0.951325 0.041 Uiso 0.476(12) 1 calc R U P A 1
C58A C 0.7708(15) 0.1997(11) 0.8481(9) 0.055(4) Uani 0.57(2) 1 d . U P D 1
H58A H 0.812200 0.257249 0.862926 0.082 Uiso 0.57(2) 1 calc R U P D 1
H58B H 0.808304 0.168711 0.878378 0.082 Uiso 0.57(2) 1 calc R U P D 1
H58C H 0.706859 0.195007 0.862064 0.082 Uiso 0.57(2) 1 calc R U P D 1
C19A C 0.873(3) 0.7857(15) 1.1120(18) 0.041(5) Uani 0.495(12) 1 d . U P B 1
H19A H 0.811846 0.802401 1.100447 0.061 Uiso 0.495(12) 1 calc R U P B 1
H19B H 0.929994 0.827409 1.104957 0.061 Uiso 0.495(12) 1 calc R U P B 1
H19C H 0.890777 0.779548 1.168406 0.061 Uiso 0.495(12) 1 calc R U P B 1
C20A C 0.7793(15) 0.6341(10) 1.0715(11) 0.053(4) Uani 0.495(12) 1 d . U P B 1
H20A H 0.805463 0.633226 1.128974 0.080 Uiso 0.495(12) 1 calc R U P B 1
H20B H 0.771241 0.581453 1.036219 0.080 Uiso 0.495(12) 1 calc R U P B 1
H20C H 0.713200 0.643959 1.062503 0.080 Uiso 0.495(12) 1 calc R U P B 1
C18A C 0.9545(13) 0.6840(10) 1.0600(10) 0.048(3) Uani 0.495(12) 1 d . U P B 1
H18A H 1.006169 0.732052 1.056749 0.071 Uiso 0.495(12) 1 calc R U P B 1
H18B H 0.945845 0.637445 1.015900 0.071 Uiso 0.495(12) 1 calc R U P B 1
H18C H 0.976383 0.671059 1.113042 0.071 Uiso 0.495(12) 1 calc R U P B 1
C17A C 0.8540(15) 0.7019(10) 1.0511(10) 0.040(3) Uani 0.495(12) 1 d . U P B 1
C28B C 0.8120(6) 0.8029(6) 0.6775(7) 0.031(2) Uani 0.508(9) 1 d G U P B 1
C22A C 0.9132(7) 0.8043(5) 0.6980(6) 0.0287(19) Uani 0.508(9) 1 d G U P B 1
H22A H 0.932379 0.763530 0.722253 0.034 Uiso 0.508(9) 1 calc R U P B 1
C23A C 0.9864(5) 0.8655(5) 0.6829(6) 0.0291(19) Uani 0.508(9) 1 d G U P B 1
H23A H 1.055552 0.866491 0.696850 0.035 Uiso 0.508(9) 1 calc R U P B 1
C24A C 0.9583(5) 0.9252(4) 0.6473(6) 0.031(2) Uani 0.508(9) 1 d G U P B 1
C25A C 0.8571(6) 0.9237(5) 0.6269(6) 0.032(2) Uani 0.508(9) 1 d G U P B 1
H25A H 0.837865 0.964549 0.602620 0.038 Uiso 0.508(9) 1 calc R U P B 1
C26A C 0.7839(5) 0.8626(6) 0.6420(6) 0.032(2) Uani 0.508(9) 1 d G U P B 1
H26A H 0.714691 0.861589 0.628022 0.038 Uiso 0.508(9) 1 calc R U P B 1
C30B C 1.0529(12) 1.0618(9) 0.6737(12) 0.056(3) Uani 0.569(10) 1 d . U P B 2
H30A H 1.008329 1.080113 0.702880 0.083 Uiso 0.569(10) 1 calc R U P B 2
H30B H 1.018873 1.046396 0.614678 0.083 Uiso 0.569(10) 1 calc R U P B 2
H30C H 1.116765 1.106240 0.685905 0.083 Uiso 0.569(10) 1 calc R U P B 2
C27B C 1.0758(12) 0.9882(9) 0.7015(12) 0.054(3) Uani 0.569(10) 1 d . U P B 2
C15 C 1.1470(12) 1.0191(10) 0.7889(12) 0.064(4) Uani 0.569(10) 1 d . U P B 2
H15B H 1.211863 1.056495 0.789201 0.096 Uiso 0.569(10) 1 calc R U P B 2
H15C H 1.159314 0.972702 0.810087 0.096 Uiso 0.569(10) 1 calc R U P B 2
H15D H 1.115512 1.047940 0.823654 0.096 Uiso 0.569(10) 1 calc R U P B 2
C29B C 1.1366(13) 0.9547(10) 0.6488(12) 0.060(3) Uani 0.569(10) 1 d . U P B 2
H29A H 1.097924 0.941292 0.590768 0.091 Uiso 0.569(10) 1 calc R U P B 2
H29B H 1.148198 0.905489 0.663820 0.091 Uiso 0.569(10) 1 calc R U P B 2
H29C H 1.202297 0.996209 0.658275 0.091 Uiso 0.569(10) 1 calc R U P B 2
C29A C 1.1136(19) 1.0447(15) 0.7037(17) 0.069(4) Uani 0.431(10) 1 d . U P B 1
H29D H 1.078213 1.068983 0.738307 0.104 Uiso 0.431(10) 1 calc R U P B 1
H29E H 1.163183 1.088238 0.691664 0.104 Uiso 0.431(10) 1 calc R U P B 1
H29F H 1.148977 1.011645 0.732431 0.104 Uiso 0.431(10) 1 calc R U P B 1
C27A C 1.0377(15) 0.9919(11) 0.6254(15) 0.050(3) Uani 0.431(10) 1 d . U P B 1
C28A C 1.0912(19) 0.9503(15) 0.5748(18) 0.068(5) Uani 0.431(10) 1 d . U P B 1
H28A H 1.121783 0.915388 0.604610 0.102 Uiso 0.431(10) 1 calc R U P B 1
H28B H 1.144775 0.991607 0.563935 0.102 Uiso 0.431(10) 1 calc R U P B 1
H28C H 1.041959 0.916830 0.522731 0.102 Uiso 0.431(10) 1 calc R U P B 1
C30A C 0.9923(17) 1.0412(13) 0.5776(17) 0.064(5) Uani 0.431(10) 1 d . U P B 1
H30D H 0.949543 1.006992 0.523596 0.097 Uiso 0.431(10) 1 calc R U P B 1
H30E H 1.046283 1.085436 0.570943 0.097 Uiso 0.431(10) 1 calc R U P B 1
H30F H 0.950364 1.064570 0.605924 0.097 Uiso 0.431(10) 1 calc R U P B 1
C5B C 0.5779(12) 0.9064(10) 0.8168(11) 0.0288(18) Uani 0.524(12) 1 d . U P A 2
C6B C 0.6213(12) 0.8576(13) 0.7753(13) 0.027(2) Uani 0.524(12) 1 d . U P A 2
H6B H 0.693328 0.869854 0.790819 0.033 Uiso 0.524(12) 1 calc R U P A 2
C1B C 0.561(2) 0.790(2) 0.711(3) 0.029(2) Uani 0.524(12) 1 d . U P A 2
C2B C 0.4574(16) 0.7802(12) 0.6856(9) 0.030(2) Uani 0.524(12) 1 d D U P A 2
H2B H 0.413987 0.738357 0.639033 0.036 Uiso 0.524(12) 1 calc R U P A 2
C3B C 0.4174(14) 0.8311(11) 0.7286(9) 0.033(2) Uani 0.524(12) 1 d D U P A 2
H3B H 0.346084 0.822188 0.710137 0.039 Uiso 0.524(12) 1 calc R U P A 2
C4B C 0.4735(12) 0.8935(10) 0.7959(10) 0.0295(19) Uani 0.524(12) 1 d . U P A 2
C9B C 0.4330(13) 0.9469(8) 0.8441(9) 0.032(2) Uani 0.524(12) 1 d . U P A 2
C8B C 0.5018(13) 1.0078(9) 0.9018(9) 0.034(2) Uani 0.524(12) 1 d . U P A 2
H8B H 0.477619 1.044682 0.932298 0.041 Uiso 0.524(12) 1 calc R U P A 2
C7B C 0.6092(14) 1.0232(8) 0.9225(9) 0.032(2) Uani 0.524(12) 1 d . U P A 2
O1B O 0.6772(11) 1.0768(8) 0.9766(8) 0.048(3) Uani 0.524(12) 1 d . U P A 2
C10B C 0.3231(14) 0.9319(10) 0.8217(12) 0.049(4) Uani 0.524(12) 1 d . U P A 2
H10D H 0.294388 0.911933 0.762135 0.074 Uiso 0.524(12) 1 calc R U P A 2
H10E H 0.308790 0.982792 0.839387 0.074 Uiso 0.524(12) 1 calc R U P A 2
H10F H 0.292321 0.890828 0.848420 0.074 Uiso 0.524(12) 1 calc R U P A 2
O2B O 0.6456(9) 0.9702(7) 0.8789(8) 0.0307(17) Uani 0.524(12) 1 d . U P A 2
C21B C 0.8098(6) 0.7974(5) 0.6984(7) 0.027(2) Uani 0.492(9) 1 d G U P B 2
C22B C 0.9068(7) 0.7902(5) 0.7250(7) 0.030(2) Uani 0.492(9) 1 d G U P B 2
H22B H 0.915102 0.743259 0.743227 0.036 Uiso 0.492(9) 1 calc R U P B 2
C23B C 0.9915(5) 0.8517(5) 0.7249(6) 0.029(2) Uani 0.492(9) 1 d G U P B 2
H23B H 1.057693 0.846801 0.743065 0.035 Uiso 0.492(9) 1 calc R U P B 2
C24B C 0.9793(5) 0.9204(4) 0.6982(6) 0.030(2) Uani 0.492(9) 1 d G U P B 2
C25B C 0.8823(6) 0.9276(5) 0.6716(6) 0.0287(18) Uani 0.492(9) 1 d G U P B 2
H25B H 0.873998 0.974563 0.653409 0.034 Uiso 0.492(9) 1 calc R U P B 2
C26B C 0.7976(5) 0.8661(6) 0.6717(6) 0.029(2) Uani 0.492(9) 1 d G U P B 2
H26B H 0.731405 0.871022 0.653571 0.035 Uiso 0.492(9) 1 calc R U P B 2
C19B C 0.7029(14) 0.6665(10) 1.0866(11) 0.054(4) Uani 0.505(12) 1 d . U P B 2
H19D H 0.719835 0.654598 1.140667 0.080 Uiso 0.505(12) 1 calc R U P B 2
H19E H 0.655403 0.617196 1.046436 0.080 Uiso 0.505(12) 1 calc R U P B 2
H19F H 0.671042 0.710010 1.088719 0.080 Uiso 0.505(12) 1 calc R U P B 2
C17B C 0.7992(16) 0.6938(10) 1.0616(10) 0.048(3) Uani 0.505(12) 1 d . U P B 2
C20B C 0.873(3) 0.7691(17) 1.122(2) 0.044(4) Uani 0.505(12) 1 d . U P B 2
H20D H 0.847096 0.815449 1.117434 0.065 Uiso 0.505(12) 1 calc R U P B 2
H20E H 0.939030 0.780509 1.110118 0.065 Uiso 0.505(12) 1 calc R U P B 2
H20F H 0.882153 0.760813 1.177448 0.065 Uiso 0.505(12) 1 calc R U P B 2
C18B C 0.8515(16) 0.6274(10) 1.0605(10) 0.055(4) Uani 0.505(12) 1 d . U P B 2
H18D H 0.857288 0.609600 1.111747 0.083 Uiso 0.505(12) 1 calc R U P B 2
H18E H 0.919612 0.649350 1.054639 0.083 Uiso 0.505(12) 1 calc R U P B 2
H18F H 0.810970 0.580839 1.014229 0.083 Uiso 0.505(12) 1 calc R U P B 2
C11B C 0.7271(9) 0.7199(9) 0.8121(6) 0.032(2) Uani 0.486(15) 1 d G U P B 2
C16B C 0.8000(9) 0.7837(7) 0.8733(7) 0.032(2) Uani 0.486(15) 1 d G U P B 2
H16B H 0.834235 0.831862 0.859883 0.039 Uiso 0.486(15) 1 calc R U P B 2
C15B C 0.8227(9) 0.7770(6) 0.9541(6) 0.034(2) Uani 0.486(15) 1 d G U P B 2
H15E H 0.872479 0.820630 0.995896 0.041 Uiso 0.486(15) 1 calc R U P B 2
C14B C 0.7725(10) 0.7066(6) 0.9737(6) 0.033(2) Uani 0.486(15) 1 d G U P B 2
C13B C 0.6997(9) 0.6428(6) 0.9126(8) 0.035(2) Uani 0.486(15) 1 d G U P B 2
H13B H 0.665379 0.594623 0.925982 0.043 Uiso 0.486(15) 1 calc R U P B 2
C12B C 0.6769(9) 0.6495(8) 0.8318(7) 0.032(2) Uani 0.486(15) 1 d G U P B 2
H12B H 0.627133 0.605853 0.789969 0.039 Uiso 0.486(15) 1 calc R U P B 2
C57B C 0.773(2) 0.173(3) 0.751(2) 0.045(4) Uani 0.43(2) 1 d . U P D 2
C60B C 0.846(3) 0.150(2) 0.7090(17) 0.056(5) Uani 0.43(2) 1 d . U P D 2
H60D H 0.810487 0.124364 0.650982 0.084 Uiso 0.43(2) 1 calc R U P D 2
H60E H 0.873494 0.110967 0.734707 0.084 Uiso 0.43(2) 1 calc R U P D 2
H60F H 0.902085 0.198699 0.714123 0.084 Uiso 0.43(2) 1 calc R U P D 2
C58B C 0.8365(19) 0.2218(14) 0.8398(13) 0.054(4) Uani 0.43(2) 1 d . U P D 2
H58D H 0.893082 0.267058 0.838018 0.080 Uiso 0.43(2) 1 calc R U P D 2
H58E H 0.863656 0.185522 0.869886 0.080 Uiso 0.43(2) 1 calc R U P D 2
H58F H 0.792993 0.243616 0.867553 0.080 Uiso 0.43(2) 1 calc R U P D 2
C59B C 0.692(2) 0.1014(16) 0.7590(16) 0.051(4) Uani 0.43(2) 1 d . U P D 2
H59D H 0.645207 0.121462 0.784047 0.077 Uiso 0.43(2) 1 calc R U P D 2
H59E H 0.724552 0.070710 0.793432 0.077 Uiso 0.43(2) 1 calc R U P D 2
H59F H 0.653897 0.065734 0.704577 0.077 Uiso 0.43(2) 1 calc R U P D 2
C47B C 0.3981(19) 0.5499(16) 0.8150(16) 0.038(4) Uani 0.46(3) 1 d . U P C 2
C49B C 0.2832(18) 0.5077(14) 0.7882(13) 0.036(3) Uani 0.46(3) 1 d . U P C 2
H49D H 0.269552 0.448806 0.782611 0.053 Uiso 0.46(3) 1 calc R U P C 2
H49E H 0.252678 0.517940 0.735380 0.053 Uiso 0.46(3) 1 calc R U P C 2
H49F H 0.253682 0.529352 0.829237 0.053 Uiso 0.46(3) 1 calc R U P C 2
C48B C 0.442(2) 0.5446(17) 0.9012(16) 0.046(4) Uani 0.46(3) 1 d . U P C 2
H48D H 0.408352 0.568771 0.937187 0.069 Uiso 0.46(3) 1 calc R U P C 2
H48E H 0.515439 0.574473 0.919892 0.069 Uiso 0.46(3) 1 calc R U P C 2
H48F H 0.432042 0.487255 0.902782 0.069 Uiso 0.46(3) 1 calc R U P C 2
C50B C 0.413(2) 0.6380(12) 0.8097(14) 0.047(4) Uani 0.46(3) 1 d . U P C 2
H50D H 0.380141 0.639433 0.753579 0.070 Uiso 0.46(3) 1 calc R U P C 2
H50E H 0.485818 0.667543 0.824855 0.070 Uiso 0.46(3) 1 calc R U P C 2
H50F H 0.381979 0.663882 0.847264 0.070 Uiso 0.46(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.2718(4) . ?
Au1 P2 2.2253(15) 2_666 ?
Au1 N1 2.055(5) . ?
Au2 P1 2.2195(15) . ?
Au2 N2 2.072(4) . ?
P2 N2 1.655(6) . ?
P2 C41 1.812(3) . ?
P2 C51 1.805(3) . ?
P1 N1 1.632(5) . ?
P1 C11A 1.749(9) . ?
P1 C28B 1.919(7) . ?
P1 C21B 1.694(7) . ?
P1 C11B 1.921(11) . ?
N1 C1A 1.37(4) . ?
N1 C1B 1.42(4) . ?
N2 C31 1.419(7) . ?
O4 C33 1.333(5) . ?
O4 C37 1.351(10) . ?
O2A C5A 1.39(2) . ?
O2A C7A 1.402(18) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C39 1.459(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C47A 1.59(2) . ?
C44 C47B 1.53(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C1A C6A 1.40(4) . ?
C1A C2A 1.44(3) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.37(2) . ?
C56 H56 0.9500 . ?
C56 C51 1.3900 . ?
C56 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C57A 1.58(3) . ?
C54 C57B 1.57(4) . ?
C55 H55 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.382(14) . ?
C5A C4A 1.40(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.39(2) . ?
O3 C37 1.211(9) . ?
O1A C7A 1.23(2) . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A C13A 1.3900 . ?
C14A C17A 1.532(18) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C4A C9A 1.43(2) . ?
C37 C38 1.440(12) . ?
C47A C48A 1.54(2) . ?
C47A C49A 1.55(2) . ?
C47A C50A 1.51(3) . ?
C39 C40 1.479(11) . ?
C39 C38 1.343(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38 0.9500 . ?
C57A C60A 1.53(3) . ?
C57A C59A 1.55(4) . ?
C57A C58A 1.49(3) . ?
C7A C8A 1.46(2) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C9A C10A 1.55(2) . ?
C9A C8A 1.34(2) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8A H8A 0.9500 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C17A 1.58(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C17A 1.52(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18A C17A 1.52(2) . ?
C28B C22A 1.3900 . ?
C28B C26A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C27A 1.56(2) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B C27B 1.53(2) . ?
C27B C15 1.53(3) . ?
C27B C29B 1.54(2) . ?
C27B C24B 1.544(17) . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C29A C27A 1.49(3) . ?
C27A C28A 1.51(3) . ?
C27A C30A 1.45(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C5B C6B 1.38(2) . ?
C5B C4B 1.388(19) . ?
C5B O2B 1.374(18) . ?
C6B H6B 0.9500 . ?
C6B C1B 1.40(3) . ?
C1B C2B 1.39(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.384(14) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.370(19) . ?
C4B C9B 1.47(2) . ?
C9B C8B 1.318(19) . ?
C9B C10B 1.46(2) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.42(2) . ?
C7B O1B 1.226(18) . ?
C7B O2B 1.378(17) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C19B C17B 1.51(3) . ?
C17B C20B 1.50(4) . ?
C17B C18B 1.53(2) . ?
C17B C14B 1.55(2) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C11B C16B 1.3900 . ?
C11B C12B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.3900 . ?
C15B H15E 0.9500 . ?
C15B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C57B C60B 1.50(4) . ?
C57B C58B 1.56(5) . ?
C57B C59B 1.51(4) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C47B C49B 1.53(3) . ?
C47B C48B 1.50(3) . ?
C47B C50B 1.52(3) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 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
P2 Au1 Au2 117.03(4) 2_666 . ?
N1 Au1 Au2 67.86(14) . . ?
N1 Au1 P2 175.04(14) . 2_666 ?
P1 Au2 Au1 65.42(4) . . ?
N2 Au2 Au1 116.32(15) . . ?
N2 Au2 P1 177.42(17) . . ?
N2 P2 Au1 114.7(2) . 2_666 ?
N2 P2 C41 105.4(2) . . ?
N2 P2 C51 107.6(2) . . ?
C41 P2 Au1 115.01(15) . 2_666 ?
C51 P2 Au1 109.83(15) . 2_666 ?
C51 P2 C41 103.6(2) . . ?
N1 P1 Au2 108.25(18) . . ?
N1 P1 C11A 116.5(5) . . ?
N1 P1 C28B 107.9(4) . . ?
N1 P1 C21B 112.8(4) . . ?
N1 P1 C11B 104.8(5) . . ?
C11A P1 Au2 107.7(5) . . ?
C11A P1 C28B 104.8(5) . . ?
C28B P1 Au2 111.7(4) . . ?
C21B P1 Au2 116.7(4) . . ?
C21B P1 C11B 104.8(5) . . ?
C11B P1 Au2 108.6(4) . . ?
P1 N1 Au1 113.8(3) . . ?
C1A N1 Au1 124.9(15) . . ?
C1A N1 P1 121.2(15) . . ?
C1B N1 Au1 118.7(14) . . ?
C1B N1 P1 127.5(14) . . ?
P2 N2 Au2 119.7(3) . . ?
C31 N2 Au2 118.7(3) . . ?
C31 N2 P2 120.4(3) . . ?
C33 O4 C37 122.2(6) . . ?
C5A O2A C7A 120.6(13) . . ?
C32 C31 N2 121.8(3) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 N2 118.2(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
O4 C33 C32 117.3(4) . . ?
O4 C33 C34 122.7(4) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C39 116.7(4) . . ?
C35 C34 C39 123.3(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 119.0(2) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 121.0(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C47A 111.1(9) . . ?
C43 C44 C47B 125.9(10) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C47A 128.9(9) . . ?
C45 C44 C47B 113.5(10) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
N1 C1A C6A 123(2) . . ?
N1 C1A C2A 118(2) . . ?
C6A C1A C2A 119(3) . . ?
C1A C6A H6A 122.4 . . ?
C5A C6A C1A 115(2) . . ?
C5A C6A H6A 122.4 . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C51 P2 121.4(2) . . ?
C52 C51 P2 118.5(2) . . ?
C52 C51 C56 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C57A 115.9(11) . . ?
C53 C54 C57B 126.1(14) . . ?
C55 C54 C57A 124.0(11) . . ?
C55 C54 C57B 113.5(14) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C1A C2A H2A 118.3 . . ?
C3A C2A C1A 123(2) . . ?
C3A C2A H2A 118.3 . . ?
O2A C5A C4A 120.2(15) . . ?
C6A C5A O2A 113.5(14) . . ?
C6A C5A C4A 126.3(16) . . ?
C2A C3A H3A 121.6 . . ?
C2A C3A C4A 116.8(17) . . ?
C4A C3A H3A 121.6 . . ?
C16A C11A P1 126.8(6) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A P1 113.1(6) . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C17A 119.9(9) . . ?
C13A C14A C17A 120.0(9) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C5A C4A C9A 119.4(15) . . ?
C3A C4A C5A 118.9(16) . . ?
C3A C4A C9A 121.7(16) . . ?
O4 C37 C38 117.9(7) . . ?
O3 C37 O4 116.7(8) . . ?
O3 C37 C38 125.4(8) . . ?
C48A C47A C44 107.3(14) . . ?
C48A C47A C49A 109.2(16) . . ?
C49A C47A C44 110.2(14) . . ?
C50A C47A C44 111.5(15) . . ?
C50A C47A C48A 110.3(15) . . ?
C50A C47A C49A 108.3(16) . . ?
C34 C39 C40 120.2(6) . . ?
C38 C39 C34 119.2(7) . . ?
C38 C39 C40 120.6(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(8) . . ?
C39 C38 H38 119.3 . . ?
C60A C57A C54 104.4(18) . . ?
C60A C57A C59A 103(2) . . ?
C59A C57A C54 114.3(19) . . ?
C58A C57A C54 111(2) . . ?
C58A C57A C60A 109.1(19) . . ?
C58A C57A C59A 114(2) . . ?
O2A C7A C8A 118.1(13) . . ?
O1A C7A O2A 114.0(15) . . ?
O1A C7A C8A 127.8(15) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C4A C9A C10A 119.9(13) . . ?
C8A C9A C4A 120.7(16) . . ?
C8A C9A C10A 119.4(14) . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.8(14) . . ?
C9A C8A H8A 119.6 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
C14A C17A C19A 107.1(14) . . ?
C20A C17A C14A 113.0(14) . . ?
C20A C17A C19A 109.6(19) . . ?
C18A C17A C14A 108.6(14) . . ?
C18A C17A C19A 108.7(19) . . ?
C18A C17A C20A 109.6(14) . . ?
C22A C28B P1 120.8(5) . . ?
C22A C28B C26A 120.0 . . ?
C26A C28B P1 119.2(5) . . ?
C28B C22A H22A 120.0 . . ?
C28B C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C27A 121.1(9) . . ?
C25A C24A C27A 118.8(9) . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C28B C26A H26A 120.0 . . ?
C25A C26A C28B 120.0 . . ?
C25A C26A H26A 120.0 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
C30B C27B C29B 108.8(14) . . ?
C30B C27B C24B 113.2(12) . . ?
C15 C27B C30B 107.4(14) . . ?
C15 C27B C29B 106.2(14) . . ?
C15 C27B C24B 110.0(13) . . ?
C29B C27B C24B 110.9(12) . . ?
C27B C15 H15B 109.5 . . ?
C27B C15 H15C 109.5 . . ?
C27B C15 H15D 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C27B C29B H29A 109.5 . . ?
C27B C29B H29B 109.5 . . ?
C27B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
C29A C27A C24A 107.9(18) . . ?
C29A C27A C28A 109.4(19) . . ?
C28A C27A C24A 108.7(15) . . ?
C30A C27A C24A 113.5(15) . . ?
C30A C27A C29A 110.4(18) . . ?
C30A C27A C28A 107(2) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C6B C5B C4B 122.6(14) . . ?
O2B C5B C6B 115.3(13) . . ?
O2B C5B C4B 122.1(13) . . ?
C5B C6B H6B 119.4 . . ?
C5B C6B C1B 121.2(18) . . ?
C1B C6B H6B 119.4 . . ?
C6B C1B N1 124(2) . . ?
C2B C1B N1 119(2) . . ?
C2B C1B C6B 117(3) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 120(2) . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B H3B 117.7 . . ?
C4B C3B C2B 124.6(15) . . ?
C4B C3B H3B 117.7 . . ?
C5B C4B C9B 119.4(13) . . ?
C3B C4B C5B 114.8(14) . . ?
C3B C4B C9B 125.8(14) . . ?
C8B C9B C4B 115.4(14) . . ?
C8B C9B C10B 126.0(13) . . ?
C10B C9B C4B 118.5(12) . . ?
C9B C8B H8B 117.1 . . ?
C9B C8B C7B 125.9(13) . . ?
C7B C8B H8B 117.1 . . ?
O1B C7B C8B 129.4(14) . . ?
O1B C7B O2B 112.7(15) . . ?
O2B C7B C8B 117.8(12) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5B O2B C7B 119.3(11) . . ?
C22B C21B P1 117.6(5) . . ?
C22B C21B C26B 120.0 . . ?
C26B C21B P1 122.4(5) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C27B 118.1(8) . . ?
C25B C24B C27B 121.9(8) . . ?
C25B C24B C23B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
C19B C17B C18B 110.1(16) . . ?
C19B C17B C14B 109.9(14) . . ?
C20B C17B C19B 111(2) . . ?
C20B C17B C18B 107(2) . . ?
C20B C17B C14B 111.9(16) . . ?
C18B C17B C14B 106.9(14) . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C11B P1 120.8(6) . . ?
C16B C11B C12B 120.0 . . ?
C12B C11B P1 118.4(6) . . ?
C11B C16B H16B 120.0 . . ?
C11B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C15B H15E 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15E 120.0 . . ?
C15B C14B C17B 122.2(10) . . ?
C15B C14B C13B 120.0 . . ?
C13B C14B C17B 117.7(9) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C60B C57B C54 113(2) . . ?
C60B C57B C58B 107(3) . . ?
C60B C57B C59B 114(3) . . ?
C58B C57B C54 109(3) . . ?
C59B C57B C54 107(2) . . ?
C59B C57B C58B 106(3) . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C49B C47B C44 102.4(14) . . ?
C48B C47B C44 117.8(17) . . ?
C48B C47B C49B 109.2(19) . . ?
C48B C47B C50B 111.2(18) . . ?
C50B C47B C44 109.1(17) . . ?
C50B C47B C49B 106.2(17) . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 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
Au1 P2 N2 Au2 117.8(3) 2_666 . . . ?
Au1 P2 N2 C31 -49.4(5) 2_666 . . . ?
Au1 P2 C41 C42 -43.1(3) 2_666 . . . ?
Au1 P2 C41 C46 137.4(2) 2_666 . . . ?
Au1 P2 C51 C56 142.1(3) 2_666 . . . ?
Au1 P2 C51 C52 -41.8(3) 2_666 . . . ?
Au1 N1 C1A C6A -156(2) . . . . ?
Au1 N1 C1A C2A 32(5) . . . . ?
Au1 N1 C1B C6B -159(3) . . . . ?
Au1 N1 C1B C2B 18(4) . . . . ?
Au2 P1 N1 Au1 -24.2(3) . . . . ?
Au2 P1 N1 C1A 159(2) . . . . ?
Au2 P1 N1 C1B 155(2) . . . . ?
Au2 P1 C11A C16A 129.9(7) . . . . ?
Au2 P1 C11A C12A -46.3(5) . . . . ?
Au2 P1 C21B C22B -54.4(6) . . . . ?
Au2 P1 C21B C26B 124.5(5) . . . . ?
Au2 N2 C31 C32 179.9(3) . . . . ?
Au2 N2 C31 C36 -1.5(5) . . . . ?
P2 N2 C31 C32 -12.8(6) . . . . ?
P2 N2 C31 C36 165.9(3) . . . . ?
P2 C41 C42 C43 -179.5(3) . . . . ?
P2 C41 C46 C45 179.5(3) . . . . ?
P2 C51 C52 C53 -176.1(4) . . . . ?
P1 N1 C1A C6A 20(5) . . . . ?
P1 N1 C1A C2A -152(2) . . . . ?
P1 N1 C1B C6B 22(5) . . . . ?
P1 N1 C1B C2B -162(2) . . . . ?
P1 C11A C16A C15A -175.9(9) . . . . ?
P1 C11A C12A C13A 176.5(8) . . . . ?
P1 C28B C22A C23A -179.5(8) . . . . ?
P1 C28B C26A C25A 179.5(8) . . . . ?
P1 C21B C22B C23B 179.0(8) . . . . ?
P1 C21B C26B C25B -179.0(9) . . . . ?
P1 C11B C16B C15B -169.8(9) . . . . ?
P1 C11B C12B C13B 170.1(9) . . . . ?
N1 P1 C11A C16A -108.4(7) . . . . ?
N1 P1 C11A C12A 75.4(6) . . . . ?
N1 P1 C21B C22B 179.2(4) . . . . ?
N1 P1 C21B C26B -1.8(7) . . . . ?
N1 C1A C6A C5A -177(3) . . . . ?
N1 C1A C2A C3A 176(3) . . . . ?
N1 C1B C2B C3B 178(2) . . . . ?
N2 P2 C41 C42 84.2(3) . . . . ?
N2 P2 C41 C46 -95.3(3) . . . . ?
N2 P2 C51 C56 16.7(4) . . . . ?
N2 P2 C51 C52 -167.2(3) . . . . ?
N2 C31 C32 C33 178.6(5) . . . . ?
N2 C31 C36 C35 -178.7(4) . . . . ?
O4 C33 C34 C35 178.4(5) . . . . ?
O4 C33 C34 C39 -0.5(7) . . . . ?
O4 C37 C38 C39 1.0(16) . . . . ?
O2A C5A C4A C3A -175.7(17) . . . . ?
O2A C5A C4A C9A 1(3) . . . . ?
O2A C7A C8A C9A 0(2) . . . . ?
C31 C32 C33 O4 -178.5(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C39 -178.9(6) . . . . ?
C33 O4 C37 O3 -178.1(8) . . . . ?
C33 O4 C37 C38 0.1(14) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C39 C40 179.4(7) . . . . ?
C33 C34 C39 C38 1.5(11) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C39 C38 C37 -1.8(15) . . . . ?
C35 C34 C39 C40 0.6(11) . . . . ?
C35 C34 C39 C38 -177.3(7) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C41 P2 N2 Au2 -9.7(4) . . . . ?
C41 P2 N2 C31 -176.9(4) . . . . ?
C41 P2 C51 C56 -94.5(3) . . . . ?
C41 P2 C51 C52 81.6(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C47A -178.1(10) . . . . ?
C42 C43 C44 C47B 170.2(13) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C47A C48A -170.1(11) . . . . ?
C43 C44 C47A C49A 71.1(15) . . . . ?
C43 C44 C47A C50A -49.3(14) . . . . ?
C43 C44 C47B C49B 67.5(18) . . . . ?
C43 C44 C47B C48B -172.7(14) . . . . ?
C43 C44 C47B C50B -44.7(19) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C45 C44 C47A C48A 12.0(19) . . . . ?
C45 C44 C47A C49A -106.8(14) . . . . ?
C45 C44 C47A C50A 132.8(11) . . . . ?
C45 C44 C47B C49B -121.7(13) . . . . ?
C45 C44 C47B C48B -2(2) . . . . ?
C45 C44 C47B C50B 126.1(13) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C1A C6A C5A O2A 180(2) . . . . ?
C1A C6A C5A C4A 2(4) . . . . ?
C1A C2A C3A C4A 0(3) . . . . ?
C6A C1A C2A C3A 4(5) . . . . ?
C6A C5A C4A C3A 2(3) . . . . ?
C6A C5A C4A C9A 178.1(19) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C51 P2 N2 Au2 -119.7(3) . . . . ?
C51 P2 N2 C31 73.1(5) . . . . ?
C51 P2 C41 C42 -163.0(2) . . . . ?
C51 P2 C41 C46 17.6(3) . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C57A 175.3(13) . . . . ?
C52 C53 C54 C57B -172.4(18) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C57A C60A 129.0(16) . . . . ?
C53 C54 C57A C59A 18(3) . . . . ?
C53 C54 C57A C58A -113.4(16) . . . . ?
C53 C54 C57B C60B 104(3) . . . . ?
C53 C54 C57B C58B -137.6(16) . . . . ?
C53 C54 C57B C59B -23(3) . . . . ?
C55 C56 C51 P2 176.0(4) . . . . ?
C55 C56 C51 C52 0.0 . . . . ?
C55 C54 C57A C60A -56(2) . . . . ?
C55 C54 C57A C59A -167.3(15) . . . . ?
C55 C54 C57A C58A 61.6(18) . . . . ?
C55 C54 C57B C60B -69(3) . . . . ?
C55 C54 C57B C58B 50(2) . . . . ?
C55 C54 C57B C59B 164(2) . . . . ?
C2A C1A C6A C5A -5(5) . . . . ?
C2A C3A C4A C5A -2(3) . . . . ?
C2A C3A C4A C9A -178.9(17) . . . . ?
C5A O2A C7A O1A -177.1(17) . . . . ?
C5A O2A C7A C8A 4(2) . . . . ?
C5A C4A C9A C10A -178.5(16) . . . . ?
C5A C4A C9A C8A 3(3) . . . . ?
C3A C4A C9A C10A -2(3) . . . . ?
C3A C4A C9A C8A 179.3(17) . . . . ?
O3 C37 C38 C39 179.0(11) . . . . ?
O1A C7A C8A C9A -179.0(19) . . . . ?
C11A P1 N1 Au1 -145.6(5) . . . . ?
C11A P1 N1 C1A 38(2) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C14A C17A 175.1(11) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C15A C14A C17A C19A 48(2) . . . . ?
C15A C14A C17A C20A 169.1(11) . . . . ?
C15A C14A C17A C18A -69.1(13) . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C13A C14A C17A C19A -136.7(18) . . . . ?
C13A C14A C17A C20A -15.8(17) . . . . ?
C13A C14A C17A C18A 106.0(13) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C4A C9A C8A C7A -3(3) . . . . ?
C37 O4 C33 C32 178.1(7) . . . . ?
C37 O4 C33 C34 -0.3(10) . . . . ?
C47A C44 C45 C46 177.8(12) . . . . ?
C39 C34 C35 C36 178.8(6) . . . . ?
C40 C39 C38 C37 -179.7(9) . . . . ?
C57A C54 C55 C56 -174.9(14) . . . . ?
C7A O2A C5A C6A 178.1(17) . . . . ?
C7A O2A C5A C4A -4(3) . . . . ?
C10A C9A C8A C7A 178.4(15) . . . . ?
C17A C14A C13A C12A -175.1(11) . . . . ?
C28B P1 N1 Au1 96.9(4) . . . . ?
C28B P1 N1 C1A -80(2) . . . . ?
C28B P1 C11A C16A 10.7(9) . . . . ?
C28B P1 C11A C12A -165.5(5) . . . . ?
C28B C22A C23A C24A 0.0 . . . . ?
C22A C28B C26A C25A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A C27A -176.7(12) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A C27A C29A -66.4(17) . . . . ?
C23A C24A C27A C28A 52(2) . . . . ?
C23A C24A C27A C30A 171.0(14) . . . . ?
C24A C25A C26A C28B 0.0 . . . . ?
C25A C24A C27A C29A 116.9(15) . . . . ?
C25A C24A C27A C28A -124.6(16) . . . . ?
C25A C24A C27A C30A -6(2) . . . . ?
C26A C28B C22A C23A 0.0 . . . . ?
C30B C27B C24B C23B -177.8(11) . . . . ?
C30B C27B C24B C25B 0.5(17) . . . . ?
C27B C24B C25B C26B -178.3(11) . . . . ?
C15 C27B C24B C23B -57.6(13) . . . . ?
C15 C27B C24B C25B 120.7(11) . . . . ?
C29B C27B C24B C23B 59.6(16) . . . . ?
C29B C27B C24B C25B -122.1(12) . . . . ?
C27A C24A C25A C26A 176.8(12) . . . . ?
C5B C6B C1B N1 -178(3) . . . . ?
C5B C6B C1B C2B 6(4) . . . . ?
C5B C4B C9B C8B 4(2) . . . . ?
C5B C4B C9B C10B -179.4(16) . . . . ?
C6B C5B C4B C3B -3(3) . . . . ?
C6B C5B C4B C9B 178.7(16) . . . . ?
C6B C5B O2B C7B 178.5(15) . . . . ?
C6B C1B C2B C3B -5(4) . . . . ?
C1B C2B C3B C4B 1(3) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C2B C3B C4B C9B -178.1(16) . . . . ?
C3B C4B C9B C8B -173.9(17) . . . . ?
C3B C4B C9B C10B 2(3) . . . . ?
C4B C5B C6B C1B -2(3) . . . . ?
C4B C5B O2B C7B 0(2) . . . . ?
C4B C9B C8B C7B -3(2) . . . . ?
C9B C8B C7B O1B -177.6(17) . . . . ?
C9B C8B C7B O2B 0(2) . . . . ?
C8B C7B O2B C5B 1(2) . . . . ?
O1B C7B O2B C5B 179.3(15) . . . . ?
C10B C9B C8B C7B -178.7(16) . . . . ?
O2B C5B C6B C1B 180(2) . . . . ?
O2B C5B C4B C3B 175.1(16) . . . . ?
O2B C5B C4B C9B -3(2) . . . . ?
C21B P1 N1 Au1 106.6(5) . . . . ?
C21B P1 N1 C1B -74(2) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C22B C23B C24B C27B 178.3(11) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C19B C17B C14B C15B 130.9(11) . . . . ?
C19B C17B C14B C13B -52.7(15) . . . . ?
C17B C14B C13B C12B -176.5(13) . . . . ?
C20B C17B C14B C15B 7(3) . . . . ?
C20B C17B C14B C13B -176(2) . . . . ?
C18B C17B C14B C15B -109.7(14) . . . . ?
C18B C17B C14B C13B 66.7(18) . . . . ?
C11B P1 N1 Au1 -140.0(5) . . . . ?
C11B P1 N1 C1B 39(2) . . . . ?
C11B P1 C21B C22B 65.8(7) . . . . ?
C11B P1 C21B C26B -115.3(7) . . . . ?
C11B C16B C15B C14B 0.0 . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
C16B C15B C14B C17B 176.3(13) . . . . ?
C16B C15B C14B C13B 0.0 . . . . ?
C15B C14B C13B C12B 0.0 . . . . ?
C14B C13B C12B C11B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
C57B C54 C55 C56 173.3(16) . . . . ?
C47B C44 C45 C46 -171.3(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 151 electrons were 
found in a volume of 784Å³ in 1 void per asymmetric unit. 
This is consistent with the presence of 
3[C7H8] per Asymmetric Unit 
which account for 150 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.588 -0.489 -0.180 1568.8 302.4 '6 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nv363
_database_code_depnum_ccdc_archive 'CCDC 2362902'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N O2 P, C4 H8 O'
_chemical_formula_sum            'C42 H58 N O3 P'
_chemical_formula_weight         655.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3543(14)
_cell_length_b                   10.0147(14)
_cell_length_c                   21.072(4)
_cell_angle_alpha                78.064(13)
_cell_angle_beta                 84.654(13)
_cell_angle_gamma                81.201(11)
_cell_volume                     1904.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -2 0.0670
0 4 1 0.1100
7 1 -1 0.2530
-6 0 1 0.3120
0 0 -1 0.0550
0 0 1 0.0230
1 -10 -3 0.0570

_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      '244 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4719
_reflns_number_total             6882
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+3.5057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C34B \\sim C33A \\sim C32A \\sim C33B \\sim C34A \\sim C32B: within
2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C35 \\sim C37A \\sim C38A \\sim C36A \\sim C37B \\sim C38B \\sim C36B: within
2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C40A \\sim O3A \\sim C39A \\sim C42A \\sim C41A \\sim C39B \\sim O3B \\sim C42B
\\sim C40B \\sim C41B: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2.5A
3. Others
 Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(O3B)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=
 Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=1-FVAR(2)
 Sof(O3A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C39A(H39A,H39B), C42A(H42A,H42B), C40A(H40A,H40B), C41A(H41A,H41B), C39B(H39C,
 H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D)
4.b Aromatic/amide H refined with riding coordinates:
 N(H), C2(H2), C26(H26), C3(H3), C8(H8), C30(H30), C16(H16), C6(H6), C12(H12),
 C14(H14), C28(H28)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C36A(H36A,H36B,H36C), C34B(H34A,
 H34B,H34C), C33A(H33A,H33B,H33C), C32A(H32A,H32B,H32C), C33B(H33D,H33E,H33F),
 C34A(H34D,H34E,H34F), C32B(H32D,H32E,H32F), C37B(H37D,H37E,H37F), C38B(H38D,
 H38E,H38F), C36B(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P P 0.15728(10) 0.72038(9) 0.71348(5) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.3415(3) 1.1239(2) 0.45602(12) 0.0296(6) Uani 1 1 d . . . . .
O1 O 0.4117(3) 1.2769(3) 0.37322(13) 0.0391(7) Uani 1 1 d . . . . .
N N 0.2519(3) 0.8039(3) 0.64801(14) 0.0291(7) Uani 1 1 d . . . . .
H H 0.344576 0.772778 0.642729 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2412(4) 1.0816(3) 0.50542(16) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.1967(4) 0.9163(3) 0.60216(16) 0.0251(7) Uani 1 1 d . . . . .
C9 C 0.0659(4) 1.2778(3) 0.46183(17) 0.0266(8) Uani 1 1 d . . . . .
C11 C 0.2073(4) 0.5406(3) 0.70482(17) 0.0277(8) Uani 1 1 d . . . . .
C4 C 0.1025(4) 1.1543(3) 0.50979(16) 0.0248(7) Uani 1 1 d . . . . .
C2 C 0.0547(4) 0.9841(3) 0.60683(17) 0.0265(8) Uani 1 1 d . . . . .
H2 H -0.011104 0.949671 0.641267 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3114(4) 1.2439(4) 0.41163(17) 0.0309(8) Uani 1 1 d . . . . .
C26 C 0.1948(4) 0.7245(4) 0.84185(18) 0.0314(8) Uani 1 1 d . . . . .
H26 H 0.093557 0.720091 0.846799 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0100(4) 1.1000(3) 0.56192(17) 0.0264(8) Uani 1 1 d . . . . .
H3 H -0.086536 1.144753 0.566296 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1679(4) 1.3179(4) 0.41484(17) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.143536 1.398130 0.382764 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4142(4) 0.7310(4) 0.77429(18) 0.0309(8) Uani 1 1 d . . . . .
H30 H 0.463903 0.730294 0.732917 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3269(4) 0.4917(4) 0.66826(17) 0.0301(8) Uani 1 1 d . . . . .
H16 H 0.390478 0.553944 0.646021 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0808(4) 1.3604(4) 0.46531(18) 0.0322(8) Uani 1 1 d . . . . .
H10A H -0.154905 1.303068 0.462098 0.048 Uiso 1 1 calc R U . . .
H10B H -0.086902 1.440239 0.429374 0.048 Uiso 1 1 calc R U . . .
H10C H -0.096897 1.391915 0.506759 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2895(4) 0.9646(3) 0.54992(17) 0.0265(8) Uani 1 1 d . . . . .
H6 H 0.384904 0.917882 0.544764 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2668(4) 0.7253(3) 0.78116(17) 0.0264(8) Uani 1 1 d . . . . .
C29 C 0.4914(4) 0.7379(4) 0.82656(18) 0.0320(8) Uani 1 1 d . . . . .
C13 C 0.1427(4) 0.3084(4) 0.73546(17) 0.0295(8) Uani 1 1 d . . . . .
C12 C 0.1159(4) 0.4487(3) 0.73797(17) 0.0283(8) Uani 1 1 d . . . . .
H12 H 0.033274 0.481868 0.762947 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3565(4) 0.3528(4) 0.66320(18) 0.0308(8) Uani 1 1 d . . . . .
C14 C 0.2620(4) 0.2636(4) 0.69817(18) 0.0318(9) Uani 1 1 d . . . . .
H14 H 0.281250 0.168664 0.696026 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2682(4) 0.7302(4) 0.89581(18) 0.0349(9) Uani 1 1 d . . . . .
C28 C 0.4156(4) 0.7370(4) 0.88693(18) 0.0345(9) Uani 1 1 d . . . . .
H28 H 0.466892 0.741308 0.923138 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0365(4) 0.2128(4) 0.77125(19) 0.0345(9) Uani 1 1 d . . . . .
C21 C 0.4808(4) 0.3038(4) 0.6182(2) 0.0370(9) Uani 1 1 d . . . . .
C19 C -0.1040(5) 0.2453(4) 0.7352(2) 0.0476(11) Uani 1 1 d . . . . .
H19A H -0.148190 0.340088 0.736274 0.071 Uiso 1 1 calc R U . . .
H19B H -0.171591 0.181482 0.756354 0.071 Uiso 1 1 calc R U . . .
H19C H -0.081670 0.234932 0.689942 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0957(5) 0.0599(4) 0.7735(2) 0.0426(10) Uani 1 1 d . . . . .
H18A H 0.113672 0.042945 0.729084 0.064 Uiso 1 1 calc R U . . .
H18B H 0.024682 0.002418 0.797263 0.064 Uiso 1 1 calc R U . . .
H18C H 0.186587 0.037098 0.795532 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1886(5) 0.7347(6) 0.9626(2) 0.0532(12) Uani 1 1 d . U . . .
C20 C 0.0026(5) 0.2330(4) 0.8415(2) 0.0471(11) Uani 1 1 d . . . . .
H20A H 0.093119 0.219836 0.863315 0.071 Uiso 1 1 calc R U . . .
H20B H -0.059572 0.165594 0.864483 0.071 Uiso 1 1 calc R U . . .
H20C H -0.047562 0.326329 0.841501 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4273(5) 0.3397(5) 0.5487(2) 0.0543(12) Uani 1 1 d . . . . .
H24A H 0.345818 0.289870 0.546986 0.081 Uiso 1 1 calc R U . . .
H24B H 0.506398 0.313028 0.517951 0.081 Uiso 1 1 calc R U . . .
H24C H 0.395697 0.439112 0.537044 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6548(4) 0.7433(4) 0.8171(2) 0.0423(10) Uani 1 1 d . U . . .
C23 C 0.6117(4) 0.3758(5) 0.6190(2) 0.0505(12) Uani 1 1 d . . . . .
H23A H 0.587599 0.474465 0.601407 0.076 Uiso 1 1 calc R U . . .
H23B H 0.692506 0.336738 0.592394 0.076 Uiso 1 1 calc R U . . .
H23C H 0.639699 0.362816 0.663803 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5281(6) 0.1481(5) 0.6355(3) 0.0668(16) Uani 1 1 d . . . . .
H22A H 0.561554 0.123431 0.679624 0.100 Uiso 1 1 calc R U . . .
H22B H 0.607219 0.121462 0.604685 0.100 Uiso 1 1 calc R U . . .
H22C H 0.445925 0.099640 0.633095 0.100 Uiso 1 1 calc R U . . .
C37A C 0.6822(5) 0.8717(5) 0.7647(3) 0.0468(13) Uani 0.873(5) 1 d . U P A 1
H37A H 0.642164 0.866330 0.724117 0.070 Uiso 0.873(5) 1 calc R U P A 1
H37B H 0.786699 0.874958 0.757293 0.070 Uiso 0.873(5) 1 calc R U P A 1
H37C H 0.635071 0.955077 0.779644 0.070 Uiso 0.873(5) 1 calc R U P A 1
C38A C 0.7219(6) 0.7543(7) 0.8785(3) 0.0600(16) Uani 0.873(5) 1 d . U P A 1
H38A H 0.677597 0.839297 0.892705 0.090 Uiso 0.873(5) 1 calc R U P A 1
H38B H 0.826418 0.755690 0.869634 0.090 Uiso 0.873(5) 1 calc R U P A 1
H38C H 0.704898 0.674815 0.912846 0.090 Uiso 0.873(5) 1 calc R U P A 1
C36A C 0.7284(5) 0.6157(6) 0.7927(3) 0.0564(15) Uani 0.873(5) 1 d . U P A 1
H36A H 0.712922 0.533355 0.825469 0.085 Uiso 0.873(5) 1 calc R U P A 1
H36B H 0.832604 0.620276 0.784605 0.085 Uiso 0.873(5) 1 calc R U P A 1
H36C H 0.687232 0.611049 0.752215 0.085 Uiso 0.873(5) 1 calc R U P A 1
C34B C 0.2505(13) 0.6178(12) 1.0131(6) 0.047(3) Uani 0.470(7) 1 d . U P B 2
H34A H 0.206280 0.629072 1.056064 0.070 Uiso 0.470(7) 1 calc R U P B 2
H34B H 0.355568 0.616784 1.012565 0.070 Uiso 0.470(7) 1 calc R U P B 2
H34C H 0.230364 0.530714 1.003938 0.070 Uiso 0.470(7) 1 calc R U P B 2
C33A C 0.0809(12) 0.8488(13) 0.9610(5) 0.057(3) Uani 0.470(7) 1 d . U P B 1
H33A H 0.014223 0.849994 0.927641 0.085 Uiso 0.470(7) 1 calc R U P B 1
H33B H 0.125880 0.933505 0.950846 0.085 Uiso 0.470(7) 1 calc R U P B 1
H33C H 0.027178 0.842619 1.003517 0.085 Uiso 0.470(7) 1 calc R U P B 1
C32A C 0.0926(11) 0.5958(11) 0.9764(5) 0.053(3) Uani 0.470(7) 1 d . U P B 1
H32A H 0.037931 0.590143 1.018688 0.079 Uiso 0.470(7) 1 calc R U P B 1
H32B H 0.160179 0.510755 0.976346 0.079 Uiso 0.470(7) 1 calc R U P B 1
H32C H 0.025270 0.607715 0.942105 0.079 Uiso 0.470(7) 1 calc R U P B 1
C33B C 0.2253(10) 0.8789(9) 0.9837(4) 0.049(2) Uani 0.530(7) 1 d . U P B 2
H33D H 0.198760 0.958423 0.949090 0.073 Uiso 0.530(7) 1 calc R U P B 2
H33E H 0.328985 0.870102 0.990029 0.073 Uiso 0.530(7) 1 calc R U P B 2
H33F H 0.169302 0.891900 1.024158 0.073 Uiso 0.530(7) 1 calc R U P B 2
C34A C 0.2821(14) 0.6864(16) 1.0160(6) 0.069(3) Uani 0.530(7) 1 d . U P B 1
H34D H 0.343275 0.756648 1.017623 0.103 Uiso 0.530(7) 1 calc R U P B 1
H34E H 0.343457 0.601104 1.009702 0.103 Uiso 0.530(7) 1 calc R U P B 1
H34F H 0.222709 0.668758 1.056941 0.103 Uiso 0.530(7) 1 calc R U P B 1
C32B C 0.0295(9) 0.7553(11) 0.9644(4) 0.049(2) Uani 0.530(7) 1 d . U P B 2
H32D H -0.009905 0.766139 1.008043 0.073 Uiso 0.530(7) 1 calc R U P B 2
H32E H -0.003920 0.675206 0.953460 0.073 Uiso 0.530(7) 1 calc R U P B 2
H32F H -0.003740 0.838207 0.932791 0.073 Uiso 0.530(7) 1 calc R U P B 2
O3A O 0.3720(19) 0.3603(18) 0.8987(9) 0.098(2) Uani 0.349(8) 1 d . U P C 1
C39A C 0.364(4) 0.203(3) 0.9444(16) 0.097(2) Uani 0.349(8) 1 d . U P C 1
H39A H 0.399912 0.197056 0.987696 0.116 Uiso 0.349(8) 1 calc R U P C 1
H39B H 0.262759 0.182384 0.950299 0.116 Uiso 0.349(8) 1 calc R U P C 1
C42A C 0.454(3) 0.319(3) 0.8455(12) 0.095(2) Uani 0.349(8) 1 d . U P C 1
H42A H 0.526226 0.383662 0.830550 0.114 Uiso 0.349(8) 1 calc R U P C 1
H42B H 0.388718 0.330377 0.809926 0.114 Uiso 0.349(8) 1 calc R U P C 1
C40A C 0.444(3) 0.116(3) 0.9146(13) 0.097(2) Uani 0.349(8) 1 d . U P C 1
H40A H 0.381369 0.056338 0.901439 0.117 Uiso 0.349(8) 1 calc R U P C 1
H40B H 0.512447 0.056701 0.944939 0.117 Uiso 0.349(8) 1 calc R U P C 1
C41A C 0.529(3) 0.184(3) 0.8543(12) 0.098(3) Uani 0.349(8) 1 d . U P C 1
H41A H 0.632341 0.180961 0.862574 0.117 Uiso 0.349(8) 1 calc R U P C 1
H41B H 0.523372 0.140238 0.816661 0.117 Uiso 0.349(8) 1 calc R U P C 1
O3B O 0.3764(10) 0.2961(9) 0.9450(4) 0.109(2) Uani 0.651(8) 1 d . U P C 2
C39B C 0.405(2) 0.1673(13) 0.9465(8) 0.098(2) Uani 0.651(8) 1 d . U P C 2
H39C H 0.313680 0.126639 0.956713 0.117 Uiso 0.651(8) 1 calc R U P C 2
H39D H 0.468970 0.126181 0.982463 0.117 Uiso 0.651(8) 1 calc R U P C 2
C40B C 0.4741(17) 0.1286(14) 0.8875(6) 0.095(2) Uani 0.651(8) 1 d . U P C 2
H40C H 0.407482 0.086221 0.866273 0.114 Uiso 0.651(8) 1 calc R U P C 2
H40D H 0.562848 0.061914 0.896937 0.114 Uiso 0.651(8) 1 calc R U P C 2
C41B C 0.5109(17) 0.2596(15) 0.8449(6) 0.093(2) Uani 0.651(8) 1 d . U P C 2
H41C H 0.610242 0.275470 0.850989 0.112 Uiso 0.651(8) 1 calc R U P C 2
H41D H 0.501906 0.259499 0.798516 0.112 Uiso 0.651(8) 1 calc R U P C 2
C42B C 0.4064(17) 0.3579(14) 0.8673(7) 0.092(2) Uani 0.651(8) 1 d . U P C 2
H42C H 0.316392 0.370189 0.844201 0.111 Uiso 0.651(8) 1 calc R U P C 2
H42D H 0.442825 0.447825 0.860647 0.111 Uiso 0.651(8) 1 calc R U P C 2
C37B C 0.698(4) 0.864(4) 0.8391(19) 0.049(5) Uani 0.127(5) 1 d . U P A 2
H37D H 0.654788 0.949710 0.811947 0.074 Uiso 0.127(5) 1 calc R U P A 2
H37E H 0.803399 0.858676 0.835358 0.074 Uiso 0.127(5) 1 calc R U P A 2
H37F H 0.662444 0.862215 0.884564 0.074 Uiso 0.127(5) 1 calc R U P A 2
C38B C 0.724(4) 0.735(4) 0.7505(18) 0.050(5) Uani 0.127(5) 1 d . U P A 2
H38D H 0.708815 0.648920 0.738994 0.075 Uiso 0.127(5) 1 calc R U P A 2
H38E H 0.828359 0.738719 0.750261 0.075 Uiso 0.127(5) 1 calc R U P A 2
H38F H 0.680530 0.813360 0.718765 0.075 Uiso 0.127(5) 1 calc R U P A 2
C36B C 0.737(4) 0.606(4) 0.8648(18) 0.052(6) Uani 0.127(5) 1 d . U P A 2
H36D H 0.680645 0.587421 0.906377 0.078 Uiso 0.127(5) 1 calc R U P A 2
H36E H 0.834152 0.623072 0.872425 0.078 Uiso 0.127(5) 1 calc R U P A 2
H36F H 0.746230 0.526189 0.843780 0.078 Uiso 0.127(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P N 1.705(3) . ?
P C11 1.832(4) . ?
P C25 1.845(4) . ?
O2 C5 1.378(4) . ?
O2 C7 1.371(4) . ?
O1 C7 1.220(4) . ?
N H 0.8800 . ?
N C1 1.390(4) . ?
C5 C4 1.393(5) . ?
C5 C6 1.385(5) . ?
C1 C2 1.401(5) . ?
C1 C6 1.389(5) . ?
C9 C4 1.444(5) . ?
C9 C8 1.352(5) . ?
C9 C10 1.494(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.389(5) . ?
C4 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C7 C8 1.433(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(5) . ?
C26 C27 1.397(5) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C30 C25 1.381(5) . ?
C30 C29 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.400(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6 0.9500 . ?
C29 C28 1.397(5) . ?
C29 C35 1.531(5) . ?
C13 C12 1.401(5) . ?
C13 C14 1.376(5) . ?
C13 C17 1.525(5) . ?
C12 H12 0.9500 . ?
C15 C14 1.403(5) . ?
C15 C21 1.518(5) . ?
C14 H14 0.9500 . ?
C27 C28 1.384(5) . ?
C27 C31 1.536(6) . ?
C28 H28 0.9500 . ?
C17 C19 1.537(6) . ?
C17 C18 1.539(5) . ?
C17 C20 1.532(6) . ?
C21 C24 1.546(6) . ?
C21 C23 1.516(6) . ?
C21 C22 1.531(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 C34B 1.494(12) . ?
C31 C33A 1.400(11) . ?
C31 C32A 1.731(12) . ?
C31 C33B 1.686(10) . ?
C31 C34A 1.447(12) . ?
C31 C32B 1.469(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 C37A 1.548(6) . ?
C35 C38A 1.521(7) . ?
C35 C36A 1.520(7) . ?
C35 C37B 1.50(4) . ?
C35 C38B 1.50(4) . ?
C35 C36B 1.66(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O3A C39A 1.68(3) . ?
O3A C42A 1.40(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.28(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C41A 1.41(3) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.53(3) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
O3B C39B 1.271(16) . ?
O3B C42B 1.639(15) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.444(19) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.496(17) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.400(16) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 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
N P C11 101.37(16) . . ?
N P C25 102.17(16) . . ?
C11 P C25 100.86(15) . . ?
C7 O2 C5 121.2(3) . . ?
P N H 116.9 . . ?
C1 N P 126.3(2) . . ?
C1 N H 116.9 . . ?
O2 C5 C4 121.3(3) . . ?
O2 C5 C6 115.3(3) . . ?
C6 C5 C4 123.3(3) . . ?
N C1 C2 123.5(3) . . ?
C6 C1 N 117.6(3) . . ?
C6 C1 C2 118.9(3) . . ?
C4 C9 C10 120.3(3) . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 C10 121.1(3) . . ?
C16 C11 P 125.1(3) . . ?
C16 C11 C12 118.9(3) . . ?
C12 C11 P 116.1(3) . . ?
C5 C4 C9 118.5(3) . . ?
C5 C4 C3 115.9(3) . . ?
C3 C4 C9 125.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
O2 C7 C8 117.8(3) . . ?
O1 C7 O2 115.6(3) . . ?
O1 C7 C8 126.6(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C25 C30 H30 119.3 . . ?
C25 C30 C29 121.5(3) . . ?
C29 C30 H30 119.3 . . ?
C11 C16 H16 119.2 . . ?
C11 C16 C15 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C26 C25 P 117.2(3) . . ?
C30 C25 P 123.7(3) . . ?
C30 C25 C26 119.1(3) . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C35 119.9(3) . . ?
C28 C29 C35 122.2(3) . . ?
C12 C13 C17 119.4(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C17 122.6(3) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C21 120.7(3) . . ?
C14 C15 C21 121.8(3) . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C26 C27 C31 121.7(4) . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 C31 120.3(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.3(4) . . ?
C27 C28 H28 118.9 . . ?
C13 C17 C19 108.5(3) . . ?
C13 C17 C18 112.3(3) . . ?
C13 C17 C20 110.9(3) . . ?
C19 C17 C18 107.9(3) . . ?
C20 C17 C19 109.6(4) . . ?
C20 C17 C18 107.7(3) . . ?
C15 C21 C24 107.2(3) . . ?
C15 C21 C22 112.6(3) . . ?
C23 C21 C15 111.4(3) . . ?
C23 C21 C24 108.7(4) . . ?
C23 C21 C22 108.3(4) . . ?
C22 C21 C24 108.5(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C31 C32A 103.6(5) . . ?
C27 C31 C33B 106.0(4) . . ?
C34B C31 C27 111.0(6) . . ?
C34B C31 C33B 105.8(7) . . ?
C33A C31 C27 112.4(5) . . ?
C33A C31 C32A 103.9(7) . . ?
C33A C31 C34A 122.3(8) . . ?
C34A C31 C27 113.3(6) . . ?
C34A C31 C32A 97.5(8) . . ?
C32B C31 C27 116.2(5) . . ?
C32B C31 C34B 113.9(7) . . ?
C32B C31 C33B 102.7(6) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C35 C37A 108.7(3) . . ?
C29 C35 C36B 108.1(13) . . ?
C38A C35 C29 113.3(4) . . ?
C38A C35 C37A 107.6(4) . . ?
C36A C35 C29 108.9(4) . . ?
C36A C35 C37A 108.4(4) . . ?
C36A C35 C38A 109.9(4) . . ?
C37B C35 C29 112.7(14) . . ?
C37B C35 C38B 110(2) . . ?
C37B C35 C36B 105(2) . . ?
C38B C35 C29 116.6(14) . . ?
C38B C35 C36B 104.0(19) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C31 C34B H34A 109.5 . . ?
C31 C34B H34B 109.5 . . ?
C31 C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C42A O3A C39A 97.5(16) . . ?
O3A C39A H39A 110.2 . . ?
O3A C39A H39B 110.2 . . ?
H39A C39A H39B 108.5 . . ?
C40A C39A O3A 107(2) . . ?
C40A C39A H39A 110.2 . . ?
C40A C39A H39B 110.2 . . ?
O3A C42A H42A 107.8 . . ?
O3A C42A H42B 107.8 . . ?
O3A C42A C41A 118(2) . . ?
H42A C42A H42B 107.2 . . ?
C41A C42A H42A 107.8 . . ?
C41A C42A H42B 107.8 . . ?
C39A C40A H40A 108.8 . . ?
C39A C40A H40B 108.8 . . ?
C39A C40A C41A 114(3) . . ?
H40A C40A H40B 107.7 . . ?
C41A C40A H40A 108.8 . . ?
C41A C40A H40B 108.8 . . ?
C42A C41A C40A 100(2) . . ?
C42A C41A H41A 111.8 . . ?
C42A C41A H41B 111.8 . . ?
C40A C41A H41A 111.8 . . ?
C40A C41A H41B 111.8 . . ?
H41A C41A H41B 109.5 . . ?
C39B O3B C42B 101.2(10) . . ?
O3B C39B H39C 108.4 . . ?
O3B C39B H39D 108.4 . . ?
O3B C39B C40B 115.5(13) . . ?
H39C C39B H39D 107.5 . . ?
C40B C39B H39C 108.4 . . ?
C40B C39B H39D 108.4 . . ?
C39B C40B H40C 110.6 . . ?
C39B C40B H40D 110.6 . . ?
C39B C40B C41B 105.5(11) . . ?
H40C C40B H40D 108.8 . . ?
C41B C40B H40C 110.6 . . ?
C41B C40B H40D 110.6 . . ?
C40B C41B H41C 111.4 . . ?
C40B C41B H41D 111.4 . . ?
H41C C41B H41D 109.3 . . ?
C42B C41B C40B 101.8(10) . . ?
C42B C41B H41C 111.4 . . ?
C42B C41B H41D 111.4 . . ?
O3B C42B H42C 110.7 . . ?
O3B C42B H42D 110.7 . . ?
C41B C42B O3B 105.1(9) . . ?
C41B C42B H42C 110.7 . . ?
C41B C42B H42D 110.7 . . ?
H42C C42B H42D 108.8 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35 C38B H38D 109.5 . . ?
C35 C38B H38E 109.5 . . ?
C35 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 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
P N C1 C2 5.3(5) . . . . ?
P N C1 C6 -176.1(3) . . . . ?
P C11 C16 C15 -178.9(3) . . . . ?
P C11 C12 C13 -179.7(3) . . . . ?
O2 C5 C4 C9 -1.2(5) . . . . ?
O2 C5 C4 C3 179.4(3) . . . . ?
O2 C5 C6 C1 178.6(3) . . . . ?
O2 C7 C8 C9 3.9(5) . . . . ?
O1 C7 C8 C9 -175.7(4) . . . . ?
N P C11 C16 19.2(3) . . . . ?
N P C11 C12 -160.6(3) . . . . ?
N P C25 C26 151.7(3) . . . . ?
N P C25 C30 -27.7(3) . . . . ?
N C1 C2 C3 175.9(3) . . . . ?
N C1 C6 C5 -176.0(3) . . . . ?
C5 O2 C7 O1 174.4(3) . . . . ?
C5 O2 C7 C8 -5.3(5) . . . . ?
C5 C4 C3 C2 1.5(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C9 C4 C3 C2 -177.8(3) . . . . ?
C11 P N C1 129.8(3) . . . . ?
C11 P C25 C26 -104.1(3) . . . . ?
C11 P C25 C30 76.6(3) . . . . ?
C11 C16 C15 C14 -1.7(5) . . . . ?
C11 C16 C15 C21 174.7(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C9 C8 C7 -1.2(5) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
C7 O2 C5 C4 4.1(5) . . . . ?
C7 O2 C5 C6 -175.0(3) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C31 C34B 122.8(7) . . . . ?
C26 C27 C31 C33A -59.2(8) . . . . ?
C26 C27 C31 C32A 52.4(6) . . . . ?
C26 C27 C31 C33B -122.8(5) . . . . ?
C26 C27 C31 C34A 156.9(8) . . . . ?
C26 C27 C31 C32B -9.5(8) . . . . ?
C8 C9 C4 C5 -0.2(5) . . . . ?
C8 C9 C4 C3 179.1(3) . . . . ?
C30 C29 C28 C27 -0.2(6) . . . . ?
C30 C29 C35 C37A 59.0(5) . . . . ?
C30 C29 C35 C38A 178.5(4) . . . . ?
C30 C29 C35 C36A -58.9(5) . . . . ?
C30 C29 C35 C37B 125.7(16) . . . . ?
C30 C29 C35 C38B -2.3(17) . . . . ?
C30 C29 C35 C36B -118.9(16) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C16 C15 C14 C13 1.1(5) . . . . ?
C16 C15 C21 C24 -80.0(4) . . . . ?
C16 C15 C21 C23 38.8(5) . . . . ?
C16 C15 C21 C22 160.8(4) . . . . ?
C10 C9 C4 C5 -178.9(3) . . . . ?
C10 C9 C4 C3 0.4(5) . . . . ?
C10 C9 C8 C7 177.5(3) . . . . ?
C6 C5 C4 C9 177.8(3) . . . . ?
C6 C5 C4 C3 -1.6(5) . . . . ?
C6 C1 C2 C3 -2.8(5) . . . . ?
C25 P N C1 -126.3(3) . . . . ?
C25 P C11 C16 -85.7(3) . . . . ?
C25 P C11 C12 94.4(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C26 C27 C31 177.7(4) . . . . ?
C25 C30 C29 C28 0.8(5) . . . . ?
C25 C30 C29 C35 179.7(3) . . . . ?
C29 C30 C25 P 178.5(3) . . . . ?
C29 C30 C25 C26 -0.9(5) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C17 C19 71.0(4) . . . . ?
C12 C13 C17 C18 -169.9(3) . . . . ?
C12 C13 C17 C20 -49.4(5) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
C14 C13 C17 C19 -106.3(4) . . . . ?
C14 C13 C17 C18 12.9(5) . . . . ?
C14 C13 C17 C20 133.3(4) . . . . ?
C14 C15 C21 C24 96.2(4) . . . . ?
C14 C15 C21 C23 -145.0(4) . . . . ?
C14 C15 C21 C22 -23.1(6) . . . . ?
C27 C26 C25 P -179.0(3) . . . . ?
C27 C26 C25 C30 0.3(5) . . . . ?
C28 C29 C35 C37A -122.2(4) . . . . ?
C28 C29 C35 C38A -2.6(6) . . . . ?
C28 C29 C35 C36A 119.9(4) . . . . ?
C28 C29 C35 C37B -55.4(16) . . . . ?
C28 C29 C35 C38B 176.6(17) . . . . ?
C28 C29 C35 C36B 59.9(16) . . . . ?
C28 C27 C31 C34B -59.8(8) . . . . ?
C28 C27 C31 C33A 118.3(7) . . . . ?
C28 C27 C31 C32A -130.1(5) . . . . ?
C28 C27 C31 C33B 54.6(6) . . . . ?
C28 C27 C31 C34A -25.6(9) . . . . ?
C28 C27 C31 C32B 168.0(6) . . . . ?
C17 C13 C12 C11 -178.3(3) . . . . ?
C17 C13 C14 C15 177.4(3) . . . . ?
C21 C15 C14 C13 -175.2(4) . . . . ?
C31 C27 C28 C29 -177.8(4) . . . . ?
C35 C29 C28 C27 -179.1(4) . . . . ?
O3A C39A C40A C41A 7(4) . . . . ?
O3A C42A C41A C40A 21(3) . . . . ?
C39A O3A C42A C41A -17(3) . . . . ?
C39A C40A C41A C42A -16(3) . . . . ?
C42A O3A C39A C40A 5(3) . . . . ?
O3B C39B C40B C41B 9(2) . . . . ?
C39B O3B C42B C41B -28.3(15) . . . . ?
C39B C40B C41B C42B -26.6(16) . . . . ?
C40B C41B C42B O3B 32.2(14) . . . . ?
C42B O3B C39B C40B 10.9(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.015
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 99.8
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.4
_STOE_evaluation_LANA_max_2theta_desired 52.0
_STOE_evaluation_LANA_mean_redundancy 2.5
_STOE_evaluation_LANA_number_refls_after_OR 18723
_STOE_evaluation_LANA_number_refls_outliers 4769
_STOE_evaluation_LANA_number_refls_total 23492
_STOE_evaluation_LANA_number_refls_unique 7474
_STOE_evaluation_LANA_number_refls_written 18723
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.3   11.7   17.1   22.5   27.9   33.3   38.7   44.1   49.5
#----------------------------------------------------------------------------
<Resolution>    5.83   3.36   2.35   1.82   1.46   1.24   1.07   0.95   0.85
N(total)         230    649   1325   2097   2484   3472   3940   4561   4734
<Redundancy>     3.7    3.3    3.4    3.2    2.7    2.7    2.5    2.3    2.1
Complet. [%%]   100.0  100.0  100.0  100.0  100.0   99.9  100.0  100.0   99.2
<I/sigma>      139.1   80.9   38.4   26.5   13.0   11.4    5.9    3.2    2.1
R(int)         0.025  0.026  0.032  0.038  0.046  0.053  0.077  0.139  0.197
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     NV363
_STOE_measurement_max_exposure_per_frame '300.0 s'
_STOE_measurement_mean_exposure_per_frame '300.0 s'
_STOE_measurement_min_exposure_per_frame '300.0 s'
_STOE_measurement_total_exposure_time '68.2 h'
_STOE_measurement_total_frame_number 819
_STOE_measurement_total_run_number 11
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_nvjk20
_database_code_depnum_ccdc_archive 'CCDC 2362903'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 Au Cl N O2 P, C4 H8 O'
_chemical_formula_sum            'C42 H58 Au Cl N O3 P'
_chemical_formula_weight         888.28
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3094(6)
_cell_length_b                   11.1292(5)
_cell_length_c                   19.2381(10)
_cell_angle_alpha                104.618(4)
_cell_angle_beta                 91.001(4)
_cell_angle_gamma                102.302(4)
_cell_volume                     2080.86(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.674
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 7 0.0640
1 0 -6 0.0760
0 -1 -1 0.0670
-1 -1 6 0.0830
1 5 -3 0.0980
4 1 -1 0.0410
-7 -1 1 0.0510
1 1 -1 0.0630
3 -2 2 0.0590
0 -1 1 0.1040
1 8 3 0.0930

_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 490 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6037
_reflns_number_total             7506
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C41(H41A,H41B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 N(H), C30(H30), C28(H28), C3(H3), C2(H2), C16(H16), C14(H14), C6(H6),
 C26(H26), C12(H12), C8(H8)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C23(H23A,
 H23B,H23C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au Au 0.50131(2) 0.33565(2) 0.18081(2) 0.02064(8) Uani 1 1 d . . . . .
P P 0.59704(13) 0.54159(12) 0.22435(8) 0.0172(3) Uani 1 1 d . . . . .
Cl Cl 0.40261(17) 0.12544(13) 0.13780(9) 0.0427(4) Uani 1 1 d . . . . .
O2 O 0.3995(4) 0.2933(3) 0.4167(2) 0.0238(9) Uani 1 1 d . . . . .
O1 O 0.3433(4) 0.1357(3) 0.4689(2) 0.0309(10) Uani 1 1 d . . . . .
O3 O 0.5521(5) 0.8855(3) 0.3136(2) 0.0406(12) Uani 1 1 d . . . . .
N N 0.5210(4) 0.6185(4) 0.2927(2) 0.0222(10) Uani 1 1 d . . . . .
H H 0.517209 0.696765 0.292889 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3325(5) 0.4915(5) 0.4621(3) 0.0201(12) Uani 1 1 d . . . . .
C30 C 0.4664(5) 0.6302(5) 0.1293(3) 0.0195(12) Uani 1 1 d . . . . .
H30 H 0.389376 0.578645 0.141886 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5686(5) 0.7720(4) 0.0620(3) 0.0203(12) Uani 1 1 d . . . . .
H28 H 0.561721 0.818369 0.027390 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3361(5) 0.6139(5) 0.4532(3) 0.0219(12) Uani 1 1 d . . . . .
H3 H 0.293983 0.669889 0.486000 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4637(5) 0.5745(5) 0.3488(3) 0.0198(12) Uani 1 1 d . . . . .
C5 C 0.3974(5) 0.4144(5) 0.4133(3) 0.0187(12) Uani 1 1 d . . . . .
C2 C 0.3990(5) 0.6539(5) 0.3984(3) 0.0187(12) Uani 1 1 d . . . . .
H2 H 0.398951 0.736860 0.393623 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6941(5) 0.7796(4) 0.0928(3) 0.0203(12) Uani 1 1 d . . . . .
C9 C 0.2625(5) 0.4414(5) 0.5173(3) 0.0211(12) Uani 1 1 d . . . . .
C15 C 0.9713(5) 0.4910(5) 0.2575(3) 0.0180(12) Uani 1 1 d . . . . .
C16 C 0.8365(5) 0.4710(4) 0.2365(3) 0.0171(11) Uani 1 1 d . . . . .
H16 H 0.789356 0.388979 0.209397 0.021 Uiso 1 1 calc R U . . .
C29 C 0.4524(5) 0.6994(5) 0.0796(3) 0.0212(12) Uani 1 1 d . . . . .
C14 C 1.0357(5) 0.6128(5) 0.2980(3) 0.0204(12) Uani 1 1 d . . . . .
H14 H 1.126588 0.626698 0.314229 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4632(5) 0.4539(5) 0.3583(3) 0.0211(12) Uani 1 1 d . . . . .
H6 H 0.508464 0.398909 0.326817 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3355(6) 0.2432(5) 0.4691(3) 0.0247(13) Uani 1 1 d . . . . .
C26 C 0.7044(5) 0.7094(5) 0.1418(3) 0.0209(12) Uani 1 1 d . . . . .
H26 H 0.789423 0.711834 0.162743 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5900(5) 0.6347(5) 0.1607(3) 0.0180(11) Uani 1 1 d . . . . .
C12 C 0.8373(5) 0.6915(5) 0.2953(3) 0.0194(12) Uani 1 1 d . . . . .
H12 H 0.790511 0.757702 0.308788 0.023 Uiso 1 1 calc R U . . .
C35 C 0.3135(6) 0.6931(5) 0.0469(3) 0.0257(13) Uani 1 1 d . . . . .
C8 C 0.2674(5) 0.3213(5) 0.5188(3) 0.0251(13) Uani 1 1 d . . . . .
H8 H 0.223007 0.287521 0.554859 0.030 Uiso 1 1 calc R U . . .
C21 C 1.0458(5) 0.3833(5) 0.2403(3) 0.0225(12) Uani 1 1 d . . . . .
C17 C 1.0537(5) 0.8474(5) 0.3580(3) 0.0232(13) Uani 1 1 d . . . . .
C31 C 0.8197(6) 0.8622(5) 0.0711(3) 0.0256(13) Uani 1 1 d . . . . .
C11 C 0.7705(5) 0.5705(5) 0.2549(3) 0.0189(12) Uani 1 1 d . . . . .
C19 C 1.1082(6) 0.8398(5) 0.4323(3) 0.0271(13) Uani 1 1 d . . . . .
H19A H 1.033683 0.818814 0.461270 0.041 Uiso 1 1 calc R U . . .
H19B H 1.165719 0.922197 0.457439 0.041 Uiso 1 1 calc R U . . .
H19C H 1.159705 0.773642 0.424975 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9733(6) 0.7152(5) 0.3160(3) 0.0220(12) Uani 1 1 d . . . . .
C18 C 0.9698(6) 0.9480(5) 0.3714(3) 0.0328(15) Uani 1 1 d . . . . .
H18A H 0.895926 0.923470 0.400065 0.049 Uiso 1 1 calc R U . . .
H18B H 0.934296 0.954272 0.325176 0.049 Uiso 1 1 calc R U . . .
H18C H 1.025414 1.030706 0.397560 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5805(6) 0.9733(5) 0.3830(3) 0.0319(14) Uani 1 1 d . . . . .
H42A H 0.637939 0.944259 0.414109 0.038 Uiso 1 1 calc R U . . .
H42B H 0.497202 0.982345 0.406605 0.038 Uiso 1 1 calc R U . . .
C20 C 1.1717(6) 0.8895(5) 0.3151(3) 0.0308(14) Uani 1 1 d . . . . .
H20A H 1.222672 0.974265 0.341261 0.046 Uiso 1 1 calc R U . . .
H20B H 1.138150 0.892363 0.267681 0.046 Uiso 1 1 calc R U . . .
H20C H 1.229281 0.828535 0.308962 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9673(6) 0.2662(5) 0.1854(4) 0.0399(17) Uani 1 1 d . . . . .
H22A H 0.886987 0.229467 0.206081 0.060 Uiso 1 1 calc R U . . .
H22B H 1.022302 0.203196 0.172405 0.060 Uiso 1 1 calc R U . . .
H22C H 0.942016 0.290016 0.142286 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9323(6) 0.9029(5) 0.1304(3) 0.0326(15) Uani 1 1 d . . . . .
H33A H 1.008247 0.959193 0.116434 0.049 Uiso 1 1 calc R U . . .
H33B H 0.959404 0.827409 0.137492 0.049 Uiso 1 1 calc R U . . .
H33C H 0.901645 0.948456 0.175314 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7886(7) 0.9810(5) 0.0561(4) 0.0439(19) Uani 1 1 d . . . . .
H32A H 0.748364 1.026456 0.097514 0.066 Uiso 1 1 calc R U . . .
H32B H 0.726262 0.956600 0.013225 0.066 Uiso 1 1 calc R U . . .
H32C H 0.870982 1.036546 0.047805 0.066 Uiso 1 1 calc R U . . .
C41 C 0.6529(6) 1.1006(5) 0.3695(3) 0.0334(15) Uani 1 1 d . . . . .
H41A H 0.607865 1.169727 0.391408 0.040 Uiso 1 1 calc R U . . .
H41B H 0.746572 1.124729 0.389746 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1901(6) 0.5213(5) 0.5698(3) 0.0337(15) Uani 1 1 d . . . . .
H10A H 0.253067 0.598089 0.597694 0.051 Uiso 1 1 calc R U . . .
H10B H 0.147874 0.472485 0.602479 0.051 Uiso 1 1 calc R U . . .
H10C H 0.121675 0.545674 0.543740 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5413(7) 0.9581(5) 0.2626(3) 0.0376(16) Uani 1 1 d . . . . .
H39A H 0.452279 0.977982 0.261723 0.045 Uiso 1 1 calc R U . . .
H39B H 0.556214 0.910609 0.213632 0.045 Uiso 1 1 calc R U . . .
C23 C 1.1754(6) 0.4262(6) 0.2053(4) 0.0477(19) Uani 1 1 d . . . . .
H23A H 1.153375 0.433422 0.157026 0.072 Uiso 1 1 calc R U . . .
H23B H 1.230109 0.363191 0.201871 0.072 Uiso 1 1 calc R U . . .
H23C H 1.224869 0.509068 0.234987 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6457(8) 1.0754(6) 0.2881(4) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.621355 1.146928 0.272939 0.061 Uiso 1 1 calc R U . . .
H40B H 0.731927 1.063124 0.269185 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3197(7) 0.7813(7) -0.0031(4) 0.054(2) Uani 1 1 d . . . . .
H36A H 0.364489 0.868256 0.023241 0.081 Uiso 1 1 calc R U . . .
H36B H 0.229214 0.780309 -0.019968 0.081 Uiso 1 1 calc R U . . .
H36C H 0.369538 0.751671 -0.044469 0.081 Uiso 1 1 calc R U . . .
C24 C 1.0791(8) 0.3505(6) 0.3099(4) 0.052(2) Uani 1 1 d . . . . .
H24A H 1.123892 0.428352 0.345922 0.078 Uiso 1 1 calc R U . . .
H24B H 1.138011 0.290604 0.300354 0.078 Uiso 1 1 calc R U . . .
H24C H 0.996889 0.311292 0.328029 0.078 Uiso 1 1 calc R U . . .
C37 C 0.2552(8) 0.5610(7) 0.0041(5) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.306174 0.539654 -0.038015 0.098 Uiso 1 1 calc R U . . .
H37B H 0.162473 0.554068 -0.011815 0.098 Uiso 1 1 calc R U . . .
H37C H 0.258434 0.501877 0.033879 0.098 Uiso 1 1 calc R U . . .
C38 C 0.2304(7) 0.7403(8) 0.1075(4) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.217295 0.682002 0.138658 0.090 Uiso 1 1 calc R U . . .
H38B H 0.143759 0.743801 0.087344 0.090 Uiso 1 1 calc R U . . .
H38C H 0.276342 0.825631 0.135719 0.090 Uiso 1 1 calc R U . . .
C34 C 0.8645(7) 0.7839(6) 0.0023(4) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.940373 0.836725 -0.013969 0.083 Uiso 1 1 calc R U . . .
H34B H 0.790923 0.755068 -0.035282 0.083 Uiso 1 1 calc R U . . .
H34C H 0.890909 0.709796 0.011933 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2287(13) . ?
Au Cl 2.2742(14) . ?
P N 1.682(5) . ?
P C25 1.802(5) . ?
P C11 1.809(5) . ?
O2 C5 1.371(6) . ?
O2 C7 1.383(6) . ?
O1 C7 1.215(6) . ?
O3 C42 1.424(7) . ?
O3 C39 1.436(6) . ?
N H 0.8800 . ?
N C1 1.384(6) . ?
C4 C3 1.408(7) . ?
C4 C5 1.388(8) . ?
C4 C9 1.453(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(7) . ?
C30 C25 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(7) . ?
C28 C29 1.394(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.367(7) . ?
C1 C2 1.409(7) . ?
C1 C6 1.399(7) . ?
C5 C6 1.380(7) . ?
C2 H2 0.9500 . ?
C27 C26 1.384(7) . ?
C27 C31 1.549(7) . ?
C9 C8 1.356(7) . ?
C9 C10 1.492(8) . ?
C15 C16 1.395(7) . ?
C15 C14 1.397(7) . ?
C15 C21 1.528(7) . ?
C16 H16 0.9500 . ?
C16 C11 1.395(7) . ?
C29 C35 1.534(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.398(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(7) . ?
C12 C13 1.401(7) . ?
C35 C36 1.531(8) . ?
C35 C37 1.482(8) . ?
C35 C38 1.511(9) . ?
C8 H8 0.9500 . ?
C21 C22 1.515(8) . ?
C21 C23 1.545(8) . ?
C21 C24 1.527(8) . ?
C17 C19 1.556(7) . ?
C17 C13 1.536(7) . ?
C17 C18 1.531(8) . ?
C17 C20 1.539(8) . ?
C31 C33 1.523(8) . ?
C31 C32 1.519(8) . ?
C31 C34 1.529(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.541(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.517(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.470(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
P Au Cl 179.26(6) . . ?
N P Au 114.23(15) . . ?
N P C25 101.0(2) . . ?
N P C11 107.1(2) . . ?
C25 P Au 113.59(17) . . ?
C25 P C11 106.4(2) . . ?
C11 P Au 113.53(17) . . ?
C5 O2 C7 120.8(4) . . ?
C42 O3 C39 107.1(4) . . ?
P N H 115.8 . . ?
C1 N P 128.4(4) . . ?
C1 N H 115.8 . . ?
C3 C4 C9 124.1(5) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C9 119.1(5) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C25 C30 C29 121.7(5) . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123.0(5) . . ?
C29 C28 H28 118.5 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
N C1 C2 118.6(4) . . ?
N C1 C6 123.8(5) . . ?
C6 C1 C2 117.6(5) . . ?
O2 C5 C4 121.7(5) . . ?
O2 C5 C6 115.7(5) . . ?
C6 C5 C4 122.6(5) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C28 C27 C31 120.6(5) . . ?
C26 C27 C28 118.5(5) . . ?
C26 C27 C31 120.8(5) . . ?
C4 C9 C10 120.3(5) . . ?
C8 C9 C4 117.2(5) . . ?
C8 C9 C10 122.4(5) . . ?
C16 C15 C14 117.5(5) . . ?
C16 C15 C21 121.9(4) . . ?
C14 C15 C21 120.5(5) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 C15 120.5(5) . . ?
C11 C16 H16 119.8 . . ?
C30 C29 C28 117.0(5) . . ?
C30 C29 C35 120.0(5) . . ?
C28 C29 C35 123.1(5) . . ?
C15 C14 H14 118.3 . . ?
C15 C14 C13 123.4(5) . . ?
C13 C14 H14 118.3 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
O2 C7 C8 117.8(4) . . ?
O1 C7 O2 116.7(5) . . ?
O1 C7 C8 125.6(5) . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C30 C25 P 118.1(4) . . ?
C30 C25 C26 119.6(5) . . ?
C26 C25 P 122.3(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C36 C35 C29 111.5(5) . . ?
C37 C35 C29 109.2(5) . . ?
C37 C35 C36 108.1(5) . . ?
C37 C35 C38 113.0(6) . . ?
C38 C35 C29 108.3(5) . . ?
C38 C35 C36 106.7(5) . . ?
C9 C8 C7 123.5(5) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C15 C21 C23 109.7(4) . . ?
C22 C21 C15 112.3(4) . . ?
C22 C21 C23 105.3(5) . . ?
C22 C21 C24 110.6(5) . . ?
C24 C21 C15 109.1(5) . . ?
C24 C21 C23 109.7(5) . . ?
C13 C17 C19 109.4(4) . . ?
C13 C17 C20 109.1(4) . . ?
C18 C17 C19 108.1(5) . . ?
C18 C17 C13 112.4(4) . . ?
C18 C17 C20 108.8(5) . . ?
C20 C17 C19 109.0(5) . . ?
C33 C31 C27 111.3(4) . . ?
C33 C31 C34 109.5(5) . . ?
C32 C31 C27 110.6(5) . . ?
C32 C31 C33 108.5(4) . . ?
C32 C31 C34 108.4(5) . . ?
C34 C31 C27 108.5(4) . . ?
C16 C11 P 119.0(4) . . ?
C16 C11 C12 120.8(5) . . ?
C12 C11 P 120.1(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C17 119.8(5) . . ?
C12 C13 C17 122.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C42 H42A 110.7 . . ?
O3 C42 H42B 110.7 . . ?
O3 C42 C41 105.4(5) . . ?
H42A C42 H42B 108.8 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C40 C41 C42 104.4(5) . . ?
C40 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C39 H39A 110.8 . . ?
O3 C39 H39B 110.8 . . ?
O3 C39 C40 104.9(5) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 C41 104.2(5) . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Au P N C1 38.4(5) . . . . ?
Au P C25 C30 54.8(5) . . . . ?
Au P C25 C26 -124.5(4) . . . . ?
Au P C11 C16 12.8(5) . . . . ?
Au P C11 C12 -168.3(3) . . . . ?
P N C1 C2 -176.7(4) . . . . ?
P N C1 C6 1.7(7) . . . . ?
O2 C5 C6 C1 178.1(4) . . . . ?
O2 C7 C8 C9 -0.1(8) . . . . ?
O1 C7 C8 C9 179.3(5) . . . . ?
O3 C42 C41 C40 6.1(7) . . . . ?
O3 C39 C40 C41 -33.2(7) . . . . ?
N P C25 C30 -67.9(4) . . . . ?
N P C25 C26 112.8(5) . . . . ?
N P C11 C16 139.8(4) . . . . ?
N P C11 C12 -41.3(4) . . . . ?
N C1 C2 C3 177.5(5) . . . . ?
N C1 C6 C5 -176.3(5) . . . . ?
C4 C3 C2 C1 -0.5(8) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
C4 C9 C8 C7 -0.7(8) . . . . ?
C30 C29 C35 C36 177.0(5) . . . . ?
C30 C29 C35 C37 -63.6(7) . . . . ?
C30 C29 C35 C38 59.9(7) . . . . ?
C28 C27 C26 C25 -1.3(8) . . . . ?
C28 C27 C31 C33 155.7(5) . . . . ?
C28 C27 C31 C32 35.0(7) . . . . ?
C28 C27 C31 C34 -83.8(7) . . . . ?
C28 C29 C35 C36 -3.2(8) . . . . ?
C28 C29 C35 C37 116.2(6) . . . . ?
C28 C29 C35 C38 -120.3(6) . . . . ?
C3 C4 C5 O2 -179.6(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C9 C8 179.5(5) . . . . ?
C3 C4 C9 C10 -1.0(8) . . . . ?
C5 O2 C7 O1 -179.2(5) . . . . ?
C5 O2 C7 C8 0.2(7) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C5 C4 C9 C8 1.5(7) . . . . ?
C5 C4 C9 C10 -179.0(5) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
C27 C28 C29 C30 -1.5(8) . . . . ?
C27 C28 C29 C35 178.7(5) . . . . ?
C27 C26 C25 P -179.8(4) . . . . ?
C27 C26 C25 C30 0.9(8) . . . . ?
C9 C4 C3 C2 -177.2(5) . . . . ?
C9 C4 C5 O2 -1.5(7) . . . . ?
C9 C4 C5 C6 178.4(5) . . . . ?
C15 C16 C11 P 178.2(4) . . . . ?
C15 C16 C11 C12 -0.7(7) . . . . ?
C15 C14 C13 C12 3.6(8) . . . . ?
C15 C14 C13 C17 -177.3(4) . . . . ?
C16 C15 C14 C13 -2.4(8) . . . . ?
C16 C15 C21 C22 12.9(7) . . . . ?
C16 C15 C21 C23 129.7(5) . . . . ?
C16 C15 C21 C24 -110.1(6) . . . . ?
C29 C30 C25 P 179.9(4) . . . . ?
C29 C30 C25 C26 -0.7(8) . . . . ?
C29 C28 C27 C26 1.7(8) . . . . ?
C29 C28 C27 C31 -179.9(5) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C14 C15 C21 C22 -170.0(5) . . . . ?
C14 C15 C21 C23 -53.2(7) . . . . ?
C14 C15 C21 C24 67.0(6) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C7 O2 C5 C4 0.6(7) . . . . ?
C7 O2 C5 C6 -179.3(4) . . . . ?
C26 C27 C31 C33 -26.0(7) . . . . ?
C26 C27 C31 C32 -146.7(5) . . . . ?
C26 C27 C31 C34 94.6(6) . . . . ?
C25 P N C1 160.7(4) . . . . ?
C25 P C11 C16 -112.9(4) . . . . ?
C25 P C11 C12 66.0(5) . . . . ?
C25 C30 C29 C28 1.0(8) . . . . ?
C25 C30 C29 C35 -179.2(5) . . . . ?
C21 C15 C16 C11 178.1(5) . . . . ?
C21 C15 C14 C13 -179.6(5) . . . . ?
C31 C27 C26 C25 -179.7(5) . . . . ?
C11 P N C1 -88.2(4) . . . . ?
C11 P C25 C30 -179.5(4) . . . . ?
C11 P C25 C26 1.2(5) . . . . ?
C11 C12 C13 C14 -3.3(7) . . . . ?
C11 C12 C13 C17 177.6(5) . . . . ?
C19 C17 C13 C14 -61.1(7) . . . . ?
C19 C17 C13 C12 118.0(6) . . . . ?
C13 C12 C11 P -177.0(4) . . . . ?
C13 C12 C11 C16 1.9(7) . . . . ?
C18 C17 C13 C14 178.8(5) . . . . ?
C18 C17 C13 C12 -2.1(7) . . . . ?
C42 O3 C39 C40 38.7(7) . . . . ?
C42 C41 C40 C39 16.3(7) . . . . ?
C20 C17 C13 C14 58.0(6) . . . . ?
C20 C17 C13 C12 -122.9(5) . . . . ?
C10 C9 C8 C7 179.8(5) . . . . ?
C39 O3 C42 C41 -27.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.015
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 8
_STOE_evaluation_LANA_BOS_l_odd_max 5
_STOE_evaluation_LANA_completeness 80.0
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 62.7
_STOE_evaluation_LANA_max_2theta_desired 62.7
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 23965
_STOE_evaluation_LANA_number_refls_outliers 3267
_STOE_evaluation_LANA_number_refls_total 27232
_STOE_evaluation_LANA_number_refls_unique 10942
_STOE_evaluation_LANA_number_refls_written 23965
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.9   13.5   20.1   26.7   33.3   39.9   46.5   53.1   59.7
#----------------------------------------------------------------------------
<Resolution>    5.07   2.92   1.99   1.53   1.24   1.04   0.90   0.80   0.73
N(total)         312    916   2173   3504   4062   5048   5368   4725   1124
<Redundancy>     3.4    3.0    3.4    3.2    2.6    2.4    2.1    1.7    1.1
Complet. [%%]   100.0  100.0  100.0   99.9   99.9  100.0   99.6   90.1   29.2
<I/sigma>       45.3   30.7   22.2   15.3   10.0    6.8    3.8    2.1    1.0
R(int)         0.038  0.022  0.021  0.028  0.040  0.058  0.101  0.172  0.381
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     NVJK20
_STOE_measurement_max_exposure_per_frame '30.0 s'
_STOE_measurement_mean_exposure_per_frame '30.0 s'
_STOE_measurement_min_exposure_per_frame '30.0 s'
_STOE_measurement_total_exposure_time '4.1 h'
_STOE_measurement_total_frame_number 490
_STOE_measurement_total_run_number 8
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_nv368a
_database_code_depnum_ccdc_archive 'CCDC 2362904'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H147 Au3 N3 O6 P3, 6[C4H8O]'
_chemical_formula_sum            'C138 H195 Au3 N3 O12 P3'
_chemical_formula_weight         2771.77
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0902(2)
_cell_length_b                   19.6839(4)
_cell_length_c                   24.9846(4)
_cell_angle_alpha                99.2500(10)
_cell_angle_beta                 96.0800(10)
_cell_angle_gamma                98.5200(10)
_cell_volume                     6703.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    141874
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      1.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -1 0.0220
0 -1 0 0.0120
1 -1 8 0.0760
-6 1 1 0.1350
-1 0 8 0.0980
3 -1 6 0.0850
-4 1 -4 0.1320
-1 1 -8 0.0900
5 -1 0 0.0840
1 0 -2 0.1280

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 997 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20815
_reflns_number_total             24205
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.189.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.11.0 (STOE, 2022)
X-Area LANA 2.7.9.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         24205
_refine_ls_number_restraints     1277
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+14.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C109-C101 \\sim C109-C1 \\sim C101-C102 \\sim C1-C2 \\sim C101-C104 \\sim
C1-C3 \\sim C101-C103 \\sim C1-C4
 with sigma of 0.02
 C27-C35A \\sim C27-C35B \\sim C35A-C36A \\sim C35B-C36B
 with sigma of 0.02
 C35A-C38A \\sim C35B-C37B
 with sigma of 0.02
 C27-C36A \\sim C27-C36B
 with sigma of 0.02
 C27-C38A \\sim C27-C37B
 with sigma of 0.02
 C67-C73A \\sim C67-C73B \\sim C73A-C74A \\sim C73B-C74B \\sim C73A-C76A \\sim
C73B-C76B \\sim C73A-
 C75A \\sim C73B-C75B
 with sigma of 0.02
 C67-C74A \\sim C67-C74B \\sim C67-C76A \\sim C67-C76B \\sim C67-C75A \\sim
C67-C75B \\sim C74A-C76A ~
 C74B-C76B
 with sigma of 0.02
 C74A-C75A \\sim C74B-C75B \\sim C76A-C75A \\sim C76B-C75B \\sim C109-C102
\\sim C109-C2 \\sim C109-
 C104 \\sim C109-C3
 with sigma of 0.02
 C109-C103 \\sim C109-C4 \\sim C102-C104 \\sim C2-C3 \\sim C102-C103 \\sim C2-C4
 with sigma of 0.02
 C104-C103 \\sim C3-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C97 \\sim C73A \\sim C74A \\sim C76A \\sim C75A \\sim C73B \\sim C76B \\sim
C74B \\sim C75B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
C101 \\sim C102 \\sim C104 \\sim C103 \\sim C1 \\sim C2 \\sim C3 \\sim C4:
within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C35A \\sim C36A \\sim C38A \\sim C37A \\sim C37B \\sim C36B \\sim C35B \\sim
C38B \\sim C17 \\sim C20 \\sim C18 \\sim C19: within 2.5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2.5A
C1A \\sim O2B \\sim C2A \\sim C6A \\sim C3A \\sim C5A \\sim C4A \\sim O1B \\sim
C9A \\sim C8A \\sim C7A \\sim C10A \\sim C1B \\sim C6B \\sim C5B \\sim C4B
\\sim C3B \\sim C2B \\sim O2A \\sim O1A \\sim C7B \\sim C8B \\sim C9B \\sim
C10B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
C98B \\sim C99A \\sim C99B \\sim C100 \\sim C5 \\sim C98A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C35B)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=
 Sof(H6B)=Sof(O2A)=Sof(O1A)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=
 Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(O2B)=Sof(O1B)=Sof(C9A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(C10A)=
 Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(2)
 Sof(C1)=Sof(C2)=Sof(H2C)=Sof(H2D)=Sof(H2E)=Sof(C3)=Sof(H3A)=Sof(H3C)=Sof(H3D)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(3)
 Sof(C101)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(3)
 Sof(C73B)=Sof(C76B)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C74B)=Sof(H74D)=
 Sof(H74E)=Sof(H74F)=Sof(C75B)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(4)
 Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76A)=Sof(H76A)=
 Sof(H76B)=Sof(H76C)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(4)
 Sof(C99B)=Sof(H99D)=Sof(H99E)=Sof(H99F)=Sof(C5)=Sof(H5B)=Sof(H5C)=Sof(H5D)=
 Sof(C98B)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(5)
 Sof(C100)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C98A)=Sof(H98A)=Sof(H98B)=
 Sof(H98C)=Sof(C99A)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C44(H44), C16(H16), C54(H54), C40(H40), C00N(H00N), C106(H106),
 C89(H89), C64(H64), C52(H52), C68(H68), C12(H12), C30(H30), C110(H110),
 C82(H82), C46(H46), C14(H14), C26(H26), C91(H91), C78(H78), C66(H66), C2A(H2A),
  C5A(H5A), C6A(H6A), C41(H41), C108(H108), C79(H79), C85(H85), C28(H28),
 C8A(H8A), C2B(H2B), C3B(H3B), C6B(H6B), C8B(H8B)
5.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C61(H61A,H61B,H61C), C87(H87A,H87B,H87C), C72(H72A,H72B,
 H72C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C56(H56A,H56B,H56C), C62(H62A,
 H62B,H62C), C58(H58A,H58B,H58C), C71(H71A,H71B,H71C), C23(H23A,H23B,H23C),
 C70(H70A,H70B,H70C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C34(H34A,H34B,
 H34C), C24(H24A,H24B,H24C), C96(H96A,H96B,H96C), C74A(H74A,H74B,H74C),
 C114(H11A,H11B,H11C), C94(H94A,H94B,H94C), C76A(H76A,H76B,H76C), C102(H10A,
 H10B,H10C), C104(H10D,H10E,H10F), C95(H95A,H95B,H95C), C112(H11D,H11E,H11F),
 C113(H11G,H11H,H11I), C33(H33A,H33B,H33C), C36A(H36A,H36B,H36C), C75A(H75A,
 H75B,H75C), C103(H10G,H10H,H10I), C10A(H10J,H10K,H10L), C38A(H38A,H38B,H38C),
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C36B(H36D,H36E,H36F), C38B(H38D,
 H38E,H38F), C10B(H10M,H10N,H10O), C2(H2C,H2D,H2E), C3(H3A,H3C,H3D), C4(H4A,H4B,
 H4C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C76B(H76D,
 H76E,H76F), C74B(H74D,H74E,H74F), C75B(H75D,H75E,H75F), C100(H10P,H10Q,H10R),
 C98A(H98A,H98B,H98C), C99A(H99A,H99B,H99C), C99B(H99D,H99E,H99F), C5(H5B,H5C,
 H5D), C98B(H98D,H98E,H98F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au3 Au 0.29302(2) 0.11310(2) 0.27460(2) 0.02676(5) Uani 1 1 d . . . . .
Au1 Au 0.34124(2) 0.29392(2) 0.32138(2) 0.02846(6) Uani 1 1 d . . . . .
Au2 Au 0.35998(2) 0.22773(2) 0.18441(2) 0.02915(6) Uani 1 1 d . . . . .
P3 P 0.31656(8) 0.22474(7) 0.38290(5) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.26984(8) 0.07002(7) 0.18466(5) 0.0269(3) Uani 1 1 d . . . . .
P1 P 0.39469(9) 0.34380(7) 0.21190(5) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.3097(2) -0.0266(2) -0.02479(14) 0.0385(8) Uani 1 1 d . . . . .
O6 O 0.2964(3) 0.0556(2) 0.52677(14) 0.0418(9) Uani 1 1 d . . . . .
N3 N 0.3206(3) 0.1422(2) 0.35872(15) 0.0289(9) Uani 1 1 d . . . . .
N2 N 0.3392(3) 0.1214(2) 0.15252(15) 0.0306(9) Uani 1 1 d . . . . .
O3 O 0.2940(3) -0.0988(2) -0.10393(16) 0.0523(11) Uani 1 1 d . . . . .
O5 O 0.2910(3) 0.0259(2) 0.60803(16) 0.0552(11) Uani 1 1 d . . . . .
N1 N 0.3589(3) 0.3677(2) 0.27197(17) 0.0356(10) Uani 1 1 d . . . . .
C50 C 0.1202(3) 0.0930(3) 0.11186(19) 0.0297(10) Uani 1 1 d . . . . .
H50 H 0.169750 0.120012 0.097535 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3684(3) 0.1019(3) 0.10132(19) 0.0294(10) Uani 1 1 d . . . . .
C49 C 0.1444(3) 0.0580(3) 0.15353(18) 0.0281(10) Uani 1 1 d . . . . .
C44 C 0.3233(3) 0.0442(3) 0.06173(19) 0.0300(10) Uani 1 1 d . . . . .
H44 H 0.269117 0.013940 0.069140 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5843(4) 0.4057(3) 0.2601(2) 0.0385(12) Uani 1 1 d . . . . .
H16 H 0.557464 0.418632 0.292834 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0725(3) 0.0184(3) 0.17545(19) 0.0314(11) Uani 1 1 d . . . . .
H54 H 0.089900 -0.004233 0.204977 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4502(3) 0.1437(3) 0.0886(2) 0.0345(11) Uani 1 1 d . . . . .
H40 H 0.483610 0.182216 0.115114 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0230(3) 0.0890(3) 0.09044(19) 0.0327(11) Uani 1 1 d . . . . .
C105 C 0.4023(4) 0.2542(3) 0.44449(19) 0.0326(11) Uani 1 1 d . . . . .
C00N C 0.1285(3) 0.1754(3) 0.4006(2) 0.0327(11) Uani 1 1 d . . . . .
H00N H 0.139687 0.131018 0.383730 0.039 Uiso 1 1 calc R U . . .
C106 C 0.5013(3) 0.2669(3) 0.4398(2) 0.0348(11) Uani 1 1 d . . . . .
H106 H 0.521890 0.259325 0.404645 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3575(3) 0.0314(3) 0.01211(19) 0.0315(11) Uani 1 1 d . . . . .
C89 C 0.1835(3) 0.2992(3) 0.42897(19) 0.0289(10) Uani 1 1 d . . . . .
H89 H 0.232509 0.338782 0.431672 0.035 Uiso 1 1 calc R U . . .
C64 C 0.3931(3) -0.0215(3) 0.20666(19) 0.0328(11) Uani 1 1 d . . . . .
H64 H 0.435338 0.020229 0.223837 0.039 Uiso 1 1 calc R U . . .
C83 C 0.3335(4) 0.0922(3) 0.3919(2) 0.0325(11) Uani 1 1 d . . . . .
C52 C -0.0467(3) 0.0486(3) 0.1128(2) 0.0346(11) Uani 1 1 d . . . . .
H52 H -0.112867 0.046087 0.099052 0.041 Uiso 1 1 calc R U . . .
C68 C 0.2410(4) -0.0775(3) 0.15284(19) 0.0328(11) Uani 1 1 d . . . . .
H68 H 0.181275 -0.074399 0.132658 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3455(4) 0.3970(3) 0.1660(2) 0.0366(12) Uani 1 1 d . . . . .
C12 C 0.5638(4) 0.3483(3) 0.1657(2) 0.0380(12) Uani 1 1 d . . . . .
H12 H 0.522488 0.321047 0.134793 0.046 Uiso 1 1 calc R U . . .
C88 C 0.1997(3) 0.2333(3) 0.40600(19) 0.0306(11) Uani 1 1 d . . . . .
C30 C 0.2465(4) 0.3947(3) 0.1574(2) 0.0385(12) Uani 1 1 d . . . . .
H30 H 0.205054 0.360639 0.170816 0.046 Uiso 1 1 calc R U . . .
C110 C 0.3731(4) 0.2636(3) 0.4963(2) 0.0355(11) Uani 1 1 d . . . . .
H110 H 0.306054 0.254150 0.499543 0.043 Uiso 1 1 calc R U . . .
C82 C 0.3052(4) 0.0958(3) 0.4441(2) 0.0334(11) Uani 1 1 d . . . . .
H82 H 0.272674 0.132360 0.458174 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4198(4) -0.0013(3) -0.0889(2) 0.0391(12) Uani 1 1 d . . . . .
H46 H 0.439563 -0.012508 -0.124020 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6834(4) 0.4246(3) 0.2591(2) 0.0417(13) Uani 1 1 d . . . . .
C11 C 0.5249(4) 0.3685(3) 0.2141(2) 0.0337(11) Uani 1 1 d . . . . .
C47 C 0.4687(4) 0.0555(3) -0.0545(2) 0.0364(12) Uani 1 1 d . . . . .
C53 C -0.0246(3) 0.0119(3) 0.1543(2) 0.0330(11) Uani 1 1 d . . . . .
C14 C 0.7204(4) 0.4047(3) 0.2099(2) 0.0417(13) Uani 1 1 d . . . . .
H14 H 0.787849 0.417063 0.208884 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6616(4) 0.3672(3) 0.1622(2) 0.0401(12) Uani 1 1 d . . . . .
C45 C 0.3392(4) -0.0461(3) -0.0754(2) 0.0427(13) Uani 1 1 d . . . . .
C26 C 0.4072(4) 0.4480(3) 0.1463(2) 0.0453(14) Uani 1 1 d . . . . .
H26 H 0.475304 0.449422 0.151947 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5199(4) -0.0901(3) 0.2398(2) 0.0467(14) Uani 1 1 d . . . . .
C92 C 0.0396(4) 0.1818(3) 0.4201(2) 0.0351(11) Uani 1 1 d . . . . .
C90 C 0.0952(3) 0.3074(3) 0.4481(2) 0.0337(11) Uani 1 1 d . . . . .
C91 C 0.0262(4) 0.2475(3) 0.4435(2) 0.0370(12) Uani 1 1 d . . . . .
H91 H -0.033407 0.252231 0.457104 0.044 Uiso 1 1 calc R U . . .
C63 C 0.3031(3) -0.0171(3) 0.17819(18) 0.0289(10) Uani 1 1 d . . . . .
C78 C 0.3796(4) 0.0359(3) 0.3723(2) 0.0425(13) Uani 1 1 d . . . . .
H78 H 0.399111 0.031816 0.336849 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3243(4) 0.0464(3) 0.4750(2) 0.0408(13) Uani 1 1 d . . . . .
C66 C 0.3548(4) -0.1453(3) 0.1858(2) 0.0371(12) Uani 1 1 d . . . . .
H66 H 0.371369 -0.189633 0.189338 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4370(4) 0.0736(3) -0.0015(2) 0.0338(11) Uani 1 1 d . . . . .
C86 C 0.3900(4) -0.0575(3) 0.4932(3) 0.0465(14) Uani 1 1 d . . . . .
C48 C 0.5550(4) 0.1005(3) -0.0686(2) 0.0453(14) Uani 1 1 d . . . . .
H48A H 0.570353 0.079926 -0.104325 0.068 Uiso 1 1 calc R U . . .
H48B H 0.610565 0.103512 -0.040652 0.068 Uiso 1 1 calc R U . . .
H48C H 0.540244 0.147361 -0.069836 0.068 Uiso 1 1 calc R U . . .
C67 C 0.2652(3) -0.1431(2) 0.15656(19) 0.0332(11) Uani 1 1 d D . . . .
C1A C 0.3262(10) 0.4322(5) 0.2883(7) 0.0402(14) Uani 0.748(5) 1 d G U P A 1
C2A C 0.3650(7) 0.4941(6) 0.2729(6) 0.0467(15) Uani 0.748(5) 1 d G U P A 1
H2A H 0.420138 0.495945 0.254044 0.056 Uiso 0.748(5) 1 calc R U P A 1
C3A C 0.3231(6) 0.5534(4) 0.2851(4) 0.0510(15) Uani 0.748(5) 1 d G U P A 1
C4A C 0.2424(5) 0.5507(3) 0.3128(3) 0.0513(15) Uani 0.748(5) 1 d G U P A 1
C5A C 0.2036(6) 0.4888(4) 0.3282(4) 0.0507(16) Uani 0.748(5) 1 d G U P A 1
H5A H 0.148429 0.486952 0.347039 0.061 Uiso 0.748(5) 1 calc R U P A 1
C6A C 0.2455(9) 0.4295(3) 0.3159(6) 0.0458(15) Uani 0.748(5) 1 d G U P A 1
H6A H 0.219001 0.387139 0.326469 0.055 Uiso 0.748(5) 1 calc R U P A 1
C27 C 0.3697(4) 0.4959(3) 0.1189(2) 0.0500(15) Uani 1 1 d D . . . .
C84 C 0.3164(4) 0.0122(3) 0.5634(2) 0.0451(14) Uani 1 1 d . . . . .
C41 C 0.4828(4) 0.1300(3) 0.0386(2) 0.0361(12) Uani 1 1 d . . . . .
H41 H 0.537591 0.159661 0.031214 0.043 Uiso 1 1 calc R U . . .
C65 C 0.4215(4) -0.0850(3) 0.21031(19) 0.0369(12) Uani 1 1 d . . . . .
C108 C 0.5373(4) 0.2989(3) 0.5367(2) 0.0468(14) Uani 1 1 d . . . . .
H108 H 0.583910 0.313886 0.568396 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2063(4) 0.4419(3) 0.1291(2) 0.0452(13) Uani 1 1 d . . . . .
O2B O 0.3623(5) 0.6090(3) 0.2660(2) 0.0591(14) Uani 0.748(5) 1 d . U P A 1
C59 C -0.1076(4) -0.0315(3) 0.1760(2) 0.0418(13) Uani 1 1 d . . . . .
C55 C -0.0074(4) 0.1282(3) 0.0454(2) 0.0402(12) Uani 1 1 d . . . . .
C79 C 0.3963(4) -0.0129(3) 0.4041(2) 0.0419(13) Uani 1 1 d . . . . .
H79 H 0.426781 -0.050500 0.389813 0.050 Uiso 1 1 calc R U . . .
C80 C 0.3699(4) -0.0092(3) 0.4567(2) 0.0430(13) Uani 1 1 d . . . . .
C61 C -0.0700(4) -0.0710(3) 0.2187(3) 0.0521(15) Uani 1 1 d . . . . .
H61A H -0.035084 -0.037831 0.250620 0.078 Uiso 1 1 calc R U . . .
H61B H -0.026125 -0.100829 0.203241 0.078 Uiso 1 1 calc R U . . .
H61C H -0.124566 -0.100100 0.229770 0.078 Uiso 1 1 calc R U . . .
C85 C 0.3641(4) -0.0453(3) 0.5441(2) 0.0487(14) Uani 1 1 d . . . . .
H85 H 0.378018 -0.076143 0.568302 0.058 Uiso 1 1 calc R U . . .
C73A C 0.1958(9) -0.2102(6) 0.1283(5) 0.048(3) Uani 0.50(4) 1 d D U P B 1
C107 C 0.5697(4) 0.2903(3) 0.4858(2) 0.0421(13) Uani 1 1 d . . . . .
C109 C 0.4399(4) 0.2867(3) 0.54364(19) 0.0433(14) Uani 1 1 d D . . . .
C93 C 0.0751(4) 0.3795(3) 0.4730(2) 0.0396(12) Uani 1 1 d . . . . .
C87 C 0.4394(5) -0.1166(3) 0.4735(3) 0.0543(16) Uani 1 1 d . . . . .
H87A H 0.397324 -0.148461 0.443131 0.081 Uiso 1 1 calc R U . . .
H87B H 0.453265 -0.141814 0.503409 0.081 Uiso 1 1 calc R U . . .
H87C H 0.500159 -0.098633 0.460875 0.081 Uiso 1 1 calc R U . . .
C72 C 0.5830(4) -0.0181(4) 0.2614(3) 0.0565(17) Uani 1 1 d . . . . .
H72A H 0.592777 0.006658 0.230884 0.085 Uiso 1 1 calc R U . . .
H72B H 0.645921 -0.024266 0.279083 0.085 Uiso 1 1 calc R U . . .
H72C H 0.550625 0.009066 0.288048 0.085 Uiso 1 1 calc R U . . .
C57 C -0.0720(4) 0.1804(3) 0.0676(3) 0.0491(14) Uani 1 1 d . . . . .
H57A H -0.038162 0.210201 0.101504 0.074 Uiso 1 1 calc R U . . .
H57B H -0.132813 0.154631 0.075022 0.074 Uiso 1 1 calc R U . . .
H57C H -0.086078 0.209521 0.040373 0.074 Uiso 1 1 calc R U . . .
C60 C -0.1719(4) 0.0178(3) 0.2020(2) 0.0494(15) Uani 1 1 d . . . . .
H60A H -0.231602 -0.009698 0.209008 0.074 Uiso 1 1 calc R U . . .
H60B H -0.187841 0.049243 0.176914 0.074 Uiso 1 1 calc R U . . .
H60C H -0.137087 0.045414 0.236516 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2692(4) 0.4918(3) 0.1106(2) 0.0485(14) Uani 1 1 d . . . . .
H28 H 0.242767 0.524307 0.091704 0.058 Uiso 1 1 calc R U . . .
C56 C 0.0785(4) 0.1687(3) 0.0250(3) 0.0506(15) Uani 1 1 d . . . . .
H56A H 0.054668 0.192909 -0.003765 0.076 Uiso 1 1 calc R U . . .
H56B H 0.119514 0.136206 0.010149 0.076 Uiso 1 1 calc R U . . .
H56C H 0.116247 0.203011 0.055413 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7077(4) 0.3470(3) 0.1099(3) 0.0507(15) Uani 1 1 d . . . . .
C111 C 0.6791(4) 0.3073(3) 0.4820(3) 0.0515(15) Uani 1 1 d . . . . .
C101 C 0.4127(7) 0.2996(5) 0.6013(3) 0.053(2) Uani 0.720(9) 1 d D U P C 1
C62 C -0.1672(4) -0.0849(3) 0.1280(3) 0.0537(16) Uani 1 1 d . . . . .
H62A H -0.125075 -0.114964 0.111033 0.080 Uiso 1 1 calc R U . . .
H62B H -0.195494 -0.060217 0.100909 0.080 Uiso 1 1 calc R U . . .
H62C H -0.219147 -0.113568 0.141637 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7517(5) 0.4666(4) 0.3085(3) 0.0623(17) Uani 1 1 d . U . . .
C58 C -0.0664(5) 0.0768(3) -0.0042(2) 0.0558(16) Uani 1 1 d . . . . .
H58A H -0.118210 0.046656 0.008252 0.084 Uiso 1 1 calc R U . . .
H58B H -0.023750 0.048093 -0.022193 0.084 Uiso 1 1 calc R U . . .
H58C H -0.094827 0.103067 -0.030115 0.084 Uiso 1 1 calc R U . . .
C71 C 0.5038(5) -0.1261(5) 0.2882(3) 0.073(2) Uani 1 1 d . . . . .
H71A H 0.466293 -0.099753 0.312360 0.110 Uiso 1 1 calc R U . . .
H71B H 0.566541 -0.128094 0.308463 0.110 Uiso 1 1 calc R U . . .
H71C H 0.468283 -0.173570 0.275110 0.110 Uiso 1 1 calc R U . . .
C32 C 0.0969(4) 0.4406(3) 0.1223(3) 0.0532(15) Uani 1 1 d . . . . .
C23 C 0.7624(4) 0.4124(3) 0.0950(3) 0.0541(16) Uani 1 1 d . . . . .
H23A H 0.791329 0.399706 0.061622 0.081 Uiso 1 1 calc R U . . .
H23B H 0.813612 0.434796 0.124989 0.081 Uiso 1 1 calc R U . . .
H23C H 0.717583 0.444816 0.088886 0.081 Uiso 1 1 calc R U . . .
C70 C 0.5738(4) -0.1331(4) 0.2002(3) 0.0576(17) Uani 1 1 d . . . . .
H70A H 0.539185 -0.181296 0.190553 0.086 Uiso 1 1 calc R U . . .
H70B H 0.639504 -0.132787 0.217833 0.086 Uiso 1 1 calc R U . . .
H70C H 0.577328 -0.112751 0.167043 0.086 Uiso 1 1 calc R U . . .
C31 C 0.0661(5) 0.4602(4) 0.1787(3) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.081140 0.425813 0.201279 0.107 Uiso 1 1 calc R U . . .
H31B H -0.003749 0.460736 0.174864 0.107 Uiso 1 1 calc R U . . .
H31C H 0.101005 0.506566 0.196227 0.107 Uiso 1 1 calc R U . . .
C35A C 0.4328(9) 0.5521(10) 0.0953(8) 0.068(3) Uani 0.542(14) 1 d D U P D 1
C22 C 0.6282(5) 0.3145(4) 0.0607(3) 0.077(2) Uani 1 1 d . . . . .
H22A H 0.582226 0.346720 0.056646 0.115 Uiso 1 1 calc R U . . .
H22B H 0.593882 0.270181 0.067318 0.115 Uiso 1 1 calc R U . . .
H22C H 0.658409 0.306178 0.027246 0.115 Uiso 1 1 calc R U . . .
C34 C 0.0468(5) 0.3653(4) 0.0966(4) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.068487 0.351706 0.060972 0.116 Uiso 1 1 calc R U . . .
H34B H -0.023554 0.363262 0.091604 0.116 Uiso 1 1 calc R U . . .
H34C H 0.063763 0.333179 0.120802 0.116 Uiso 1 1 calc R U . . .
C24 C 0.7756(7) 0.2960(4) 0.1197(4) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.804665 0.282819 0.086434 0.140 Uiso 1 1 calc R U . . .
H24B H 0.739315 0.254157 0.129279 0.140 Uiso 1 1 calc R U . . .
H24C H 0.826841 0.317959 0.149792 0.140 Uiso 1 1 calc R U . . .
C96 C 0.1622(5) 0.4361(4) 0.4809(3) 0.0645(19) Uani 1 1 d . . . . .
H96A H 0.144523 0.480818 0.496222 0.097 Uiso 1 1 calc R U . . .
H96B H 0.185243 0.439156 0.445600 0.097 Uiso 1 1 calc R U . . .
H96C H 0.213629 0.425177 0.506130 0.097 Uiso 1 1 calc R U . . .
C74A C 0.0920(9) -0.1959(9) 0.1148(10) 0.056(4) Uani 0.50(4) 1 d D U P B 1
H74A H 0.071662 -0.171048 0.147719 0.085 Uiso 0.50(4) 1 calc R U P B 1
H74B H 0.047891 -0.240304 0.101940 0.085 Uiso 0.50(4) 1 calc R U P B 1
H74C H 0.090621 -0.167268 0.086151 0.085 Uiso 0.50(4) 1 calc R U P B 1
O1B O 0.3693(6) 0.7193(3) 0.2572(3) 0.096(3) Uani 0.748(5) 1 d . U P A 1
C9A C 0.2015(9) 0.6146(5) 0.3229(4) 0.0572(18) Uani 0.748(5) 1 d . U P A 1
C114 C 0.7023(5) 0.2894(5) 0.4235(4) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.680638 0.239402 0.409634 0.131 Uiso 1 1 calc R U . . .
H11B H 0.772321 0.300900 0.423251 0.131 Uiso 1 1 calc R U . . .
H11C H 0.668842 0.316390 0.400191 0.131 Uiso 1 1 calc R U . . .
C94 C 0.0454(6) 0.3757(4) 0.5313(3) 0.075(2) Uani 1 1 d . . . . .
H94A H 0.097937 0.362329 0.554189 0.113 Uiso 1 1 calc R U . . .
H94B H -0.013364 0.340919 0.528106 0.113 Uiso 1 1 calc R U . . .
H94C H 0.032940 0.421498 0.548163 0.113 Uiso 1 1 calc R U . . .
C8A C 0.2417(9) 0.6728(7) 0.3053(4) 0.0641(19) Uani 0.748(5) 1 d . U P A 1
H8A H 0.216181 0.714878 0.312837 0.077 Uiso 0.748(5) 1 calc R U P A 1
C76A C 0.2308(15) -0.2384(11) 0.0729(7) 0.063(4) Uani 0.50(4) 1 d D U P B 1
H76A H 0.229920 -0.203415 0.049159 0.094 Uiso 0.50(4) 1 calc R U P B 1
H76B H 0.187462 -0.281556 0.054917 0.094 Uiso 0.50(4) 1 calc R U P B 1
H76C H 0.296776 -0.248057 0.079966 0.094 Uiso 0.50(4) 1 calc R U P B 1
C102 C 0.4648(7) 0.3719(4) 0.6315(3) 0.064(2) Uani 0.720(9) 1 d D U P C 1
H10A H 0.452753 0.407129 0.609131 0.095 Uiso 0.720(9) 1 calc R U P C 1
H10B H 0.534557 0.371628 0.637983 0.095 Uiso 0.720(9) 1 calc R U P C 1
H10C H 0.440333 0.383074 0.666565 0.095 Uiso 0.720(9) 1 calc R U P C 1
C104 C 0.3037(6) 0.2974(6) 0.5993(4) 0.063(3) Uani 0.720(9) 1 d D U P C 1
H10D H 0.288634 0.314501 0.635934 0.095 Uiso 0.720(9) 1 calc R U P C 1
H10E H 0.270332 0.249210 0.586632 0.095 Uiso 0.720(9) 1 calc R U P C 1
H10F H 0.282201 0.326976 0.574011 0.095 Uiso 0.720(9) 1 calc R U P C 1
C95 C -0.0067(5) 0.3963(4) 0.4374(3) 0.073(2) Uani 1 1 d . . . . .
H95A H -0.027568 0.438396 0.455645 0.110 Uiso 1 1 calc R U . . .
H95B H -0.060779 0.357160 0.430661 0.110 Uiso 1 1 calc R U . . .
H95C H 0.014589 0.404380 0.402535 0.110 Uiso 1 1 calc R U . . .
C112 C 0.7160(6) 0.3842(4) 0.5052(5) 0.096(3) Uani 1 1 d . . . . .
H11D H 0.683739 0.412971 0.482940 0.144 Uiso 1 1 calc R U . . .
H11E H 0.786091 0.394428 0.504646 0.144 Uiso 1 1 calc R U . . .
H11F H 0.701996 0.394792 0.542961 0.144 Uiso 1 1 calc R U . . .
C113 C 0.7355(5) 0.2636(4) 0.5157(4) 0.083(3) Uani 1 1 d . . . . .
H11G H 0.724155 0.273605 0.553945 0.124 Uiso 1 1 calc R U . . .
H11H H 0.804794 0.275471 0.513415 0.124 Uiso 1 1 calc R U . . .
H11I H 0.713322 0.213815 0.501012 0.124 Uiso 1 1 calc R U . . .
C33 C 0.0655(5) 0.4904(5) 0.0852(4) 0.083(2) Uani 1 1 d . . . . .
H33A H 0.095975 0.538420 0.101386 0.125 Uiso 1 1 calc R U . . .
H33B H -0.005046 0.486934 0.081486 0.125 Uiso 1 1 calc R U . . .
H33C H 0.085618 0.477788 0.049062 0.125 Uiso 1 1 calc R U . . .
C36A C 0.5408(9) 0.5471(10) 0.1093(8) 0.078(4) Uani 0.542(14) 1 d D U P D 1
H36A H 0.558332 0.556193 0.149068 0.117 Uiso 0.542(14) 1 calc R U P D 1
H36B H 0.580701 0.581756 0.093357 0.117 Uiso 0.542(14) 1 calc R U P D 1
H36C H 0.551717 0.500218 0.094162 0.117 Uiso 0.542(14) 1 calc R U P D 1
C7A C 0.3255(9) 0.6704(5) 0.2743(4) 0.0638(18) Uani 0.748(5) 1 d . U P A 1
C75A C 0.1927(17) -0.2681(7) 0.1628(8) 0.058(4) Uani 0.50(4) 1 d D U P B 1
H75A H 0.257940 -0.278853 0.170466 0.088 Uiso 0.50(4) 1 calc R U P B 1
H75B H 0.149286 -0.310006 0.142706 0.088 Uiso 0.50(4) 1 calc R U P B 1
H75C H 0.168860 -0.252309 0.197390 0.088 Uiso 0.50(4) 1 calc R U P B 1
C103 C 0.4435(7) 0.2419(5) 0.6302(3) 0.060(2) Uani 0.720(9) 1 d D U P C 1
H10G H 0.513763 0.244194 0.632037 0.090 Uiso 0.720(9) 1 calc R U P C 1
H10H H 0.410757 0.196282 0.609697 0.090 Uiso 0.720(9) 1 calc R U P C 1
H10I H 0.425705 0.248229 0.667316 0.090 Uiso 0.720(9) 1 calc R U P C 1
C10A C 0.1118(9) 0.6155(6) 0.3507(5) 0.074(3) Uani 0.748(5) 1 d . U P A 1
H10J H 0.058596 0.581208 0.328850 0.111 Uiso 0.748(5) 1 calc R U P A 1
H10K H 0.094123 0.662142 0.354152 0.111 Uiso 0.748(5) 1 calc R U P A 1
H10L H 0.124424 0.603678 0.387124 0.111 Uiso 0.748(5) 1 calc R U P A 1
C38A C 0.4025(12) 0.5424(11) 0.0329(6) 0.083(4) Uani 0.542(14) 1 d D U P D 1
H38A H 0.420281 0.499001 0.014810 0.125 Uiso 0.542(14) 1 calc R U P D 1
H38B H 0.435723 0.581968 0.018917 0.125 Uiso 0.542(14) 1 calc R U P D 1
H38C H 0.332317 0.540200 0.025318 0.125 Uiso 0.542(14) 1 calc R U P D 1
C37A C 0.4183(12) 0.6231(8) 0.1258(8) 0.080(4) Uani 0.542(14) 1 d . U P D 1
H37A H 0.349079 0.625685 0.122461 0.120 Uiso 0.542(14) 1 calc R U P D 1
H37B H 0.452483 0.660391 0.109824 0.120 Uiso 0.542(14) 1 calc R U P D 1
H37C H 0.444136 0.628506 0.164492 0.120 Uiso 0.542(14) 1 calc R U P D 1
C37B C 0.3940(13) 0.5855(11) 0.0569(9) 0.076(4) Uani 0.458(14) 1 d D U P D 2
H37D H 0.346435 0.548928 0.032848 0.114 Uiso 0.458(14) 1 calc R U P D 2
H37E H 0.444463 0.602981 0.035960 0.114 Uiso 0.458(14) 1 calc R U P D 2
H37F H 0.361722 0.623920 0.071490 0.114 Uiso 0.458(14) 1 calc R U P D 2
C36B C 0.5289(12) 0.5282(12) 0.0839(10) 0.074(4) Uani 0.458(14) 1 d D U P D 2
H36D H 0.566762 0.514163 0.114276 0.111 Uiso 0.458(14) 1 calc R U P D 2
H36E H 0.569005 0.565220 0.070460 0.111 Uiso 0.458(14) 1 calc R U P D 2
H36F H 0.507843 0.487920 0.054315 0.111 Uiso 0.458(14) 1 calc R U P D 2
C35B C 0.4398(12) 0.5554(12) 0.1040(10) 0.070(3) Uani 0.458(14) 1 d D U P D 2
C38B C 0.4747(17) 0.6144(11) 0.1527(9) 0.089(4) Uani 0.458(14) 1 d . U P D 2
H38D H 0.418818 0.632198 0.166444 0.134 Uiso 0.458(14) 1 calc R U P D 2
H38E H 0.516800 0.652197 0.141223 0.134 Uiso 0.458(14) 1 calc R U P D 2
H38F H 0.510927 0.596875 0.181711 0.134 Uiso 0.458(14) 1 calc R U P D 2
C1B C 0.329(3) 0.4348(14) 0.288(2) 0.045(2) Uani 0.252(5) 1 d G U P A 2
C2B C 0.381(2) 0.4919(19) 0.2713(18) 0.048(2) Uani 0.252(5) 1 d G U P A 2
H2B H 0.435856 0.486704 0.253253 0.057 Uiso 0.252(5) 1 calc R U P A 2
C3B C 0.3511(18) 0.5566(15) 0.2811(13) 0.051(2) Uani 0.252(5) 1 d G U P A 2
H3B H 0.386131 0.595584 0.269669 0.062 Uiso 0.252(5) 1 calc R U P A 2
C4B C 0.2703(17) 0.5641(10) 0.3075(11) 0.0525(19) Uani 0.252(5) 1 d G U P A 2
C5B C 0.2190(19) 0.5070(12) 0.3241(12) 0.050(2) Uani 0.252(5) 1 d G U P A 2
C6B C 0.249(3) 0.4424(11) 0.3144(18) 0.047(2) Uani 0.252(5) 1 d G U P A 2
H6B H 0.213491 0.403328 0.325764 0.056 Uiso 0.252(5) 1 calc R U P A 2
O2A O 0.1337(12) 0.4986(8) 0.3479(7) 0.053(2) Uani 0.252(5) 1 d . U P A 2
O1A O 0.0190(15) 0.5530(11) 0.3805(9) 0.078(5) Uani 0.252(5) 1 d . U P A 2
C7B C 0.089(2) 0.5580(14) 0.3563(12) 0.058(3) Uani 0.252(5) 1 d . U P A 2
C8B C 0.150(3) 0.6323(17) 0.3370(13) 0.058(3) Uani 0.252(5) 1 d . U P A 2
H8B H 0.123555 0.674251 0.343082 0.069 Uiso 0.252(5) 1 calc R U P A 2
C9B C 0.229(3) 0.633(2) 0.3145(14) 0.056(2) Uani 0.252(5) 1 d . U P A 2
C10B C 0.283(3) 0.6860(16) 0.2937(13) 0.055(4) Uani 0.252(5) 1 d . U P A 2
H10M H 0.352260 0.682367 0.299568 0.082 Uiso 0.252(5) 1 calc R U P A 2
H10N H 0.273737 0.731643 0.312417 0.082 Uiso 0.252(5) 1 calc R U P A 2
H10O H 0.262240 0.680984 0.254374 0.082 Uiso 0.252(5) 1 calc R U P A 2
C1 C 0.3895(12) 0.2879(9) 0.5961(6) 0.056(4) Uani 0.280(9) 1 d D U P C 2
C2 C 0.4610(15) 0.3210(12) 0.6476(5) 0.065(4) Uani 0.280(9) 1 d D U P C 2
H2C H 0.523797 0.306236 0.643904 0.098 Uiso 0.280(9) 1 calc R U P C 2
H2D H 0.436002 0.305820 0.679645 0.098 Uiso 0.280(9) 1 calc R U P C 2
H2E H 0.468807 0.371957 0.652059 0.098 Uiso 0.280(9) 1 calc R U P C 2
C3 C 0.3054(14) 0.3296(13) 0.5933(8) 0.057(4) Uani 0.280(9) 1 d D U P C 2
H3A H 0.325297 0.371952 0.578571 0.085 Uiso 0.280(9) 1 calc R U P C 2
H3C H 0.288118 0.342528 0.630114 0.085 Uiso 0.280(9) 1 calc R U P C 2
H3D H 0.249258 0.300830 0.569461 0.085 Uiso 0.280(9) 1 calc R U P C 2
C4 C 0.3452(16) 0.2138(9) 0.6035(7) 0.064(4) Uani 0.280(9) 1 d D U P C 2
H4A H 0.291262 0.194329 0.574401 0.095 Uiso 0.280(9) 1 calc R U P C 2
H4B H 0.321547 0.216298 0.639160 0.095 Uiso 0.280(9) 1 calc R U P C 2
H4C H 0.394768 0.183690 0.601677 0.095 Uiso 0.280(9) 1 calc R U P C 2
C97 C -0.0362(4) 0.1164(3) 0.4167(3) 0.0504(15) Uani 1 1 d . . . . .
C20 C 0.8333(7) 0.4298(6) 0.3229(4) 0.107(3) Uani 1 1 d . U . . .
H20A H 0.808218 0.380308 0.321647 0.160 Uiso 1 1 calc R U . . .
H20B H 0.865303 0.450700 0.359888 0.160 Uiso 1 1 calc R U . . .
H20C H 0.879962 0.434180 0.296747 0.160 Uiso 1 1 calc R U . . .
C18 C 0.7003(6) 0.4792(5) 0.3597(3) 0.088(2) Uani 1 1 d . U . . .
H18A H 0.669756 0.434319 0.367313 0.132 Uiso 1 1 calc R U . . .
H18B H 0.650662 0.508101 0.353385 0.132 Uiso 1 1 calc R U . . .
H18C H 0.747722 0.503241 0.391074 0.132 Uiso 1 1 calc R U . . .
C19 C 0.7913(7) 0.5375(5) 0.2956(4) 0.093(3) Uani 1 1 d . U . . .
H19A H 0.833834 0.531367 0.267205 0.139 Uiso 1 1 calc R U . . .
H19B H 0.828142 0.567166 0.328737 0.139 Uiso 1 1 calc R U . . .
H19C H 0.737496 0.559512 0.282539 0.139 Uiso 1 1 calc R U . . .
C73B C 0.1984(9) -0.2104(6) 0.1268(5) 0.048(3) Uani 0.50(4) 1 d D U P B 2
C76B C 0.2125(14) -0.2213(10) 0.0649(5) 0.052(4) Uani 0.50(4) 1 d D U P B 2
H76D H 0.205811 -0.178446 0.050663 0.077 Uiso 0.50(4) 1 calc R U P B 2
H76E H 0.163293 -0.259775 0.044334 0.077 Uiso 0.50(4) 1 calc R U P B 2
H76F H 0.277065 -0.232626 0.060883 0.077 Uiso 0.50(4) 1 calc R U P B 2
C74B C 0.0916(8) -0.2056(10) 0.1306(9) 0.049(4) Uani 0.50(4) 1 d D U P B 2
H74D H 0.080305 -0.200917 0.168983 0.073 Uiso 0.50(4) 1 calc R U P B 2
H74E H 0.050712 -0.247981 0.109366 0.073 Uiso 0.50(4) 1 calc R U P B 2
H74F H 0.075513 -0.164807 0.115983 0.073 Uiso 0.50(4) 1 calc R U P B 2
C75B C 0.2231(17) -0.2750(6) 0.1490(9) 0.065(4) Uani 0.50(4) 1 d D U P B 2
H75D H 0.283857 -0.286137 0.137000 0.098 Uiso 0.50(4) 1 calc R U P B 2
H75E H 0.170929 -0.314697 0.135151 0.098 Uiso 0.50(4) 1 calc R U P B 2
H75F H 0.230275 -0.265262 0.189095 0.098 Uiso 0.50(4) 1 calc R U P B 2
C100 C -0.0617(6) 0.0792(4) 0.3586(4) 0.049(2) Uani 0.739(11) 1 d . U P E 1
H10P H -0.086369 0.110737 0.335993 0.073 Uiso 0.739(11) 1 calc R U P E 1
H10Q H -0.111498 0.038137 0.356681 0.073 Uiso 0.739(11) 1 calc R U P E 1
H10R H -0.003846 0.064382 0.345070 0.073 Uiso 0.739(11) 1 calc R U P E 1
C98A C -0.1268(7) 0.1346(5) 0.4407(5) 0.068(3) Uani 0.739(11) 1 d . U P E 1
H98A H -0.109325 0.155634 0.479465 0.101 Uiso 0.739(11) 1 calc R U P E 1
H98B H -0.174595 0.091974 0.437131 0.101 Uiso 0.739(11) 1 calc R U P E 1
H98C H -0.154359 0.167700 0.420882 0.101 Uiso 0.739(11) 1 calc R U P E 1
C99A C 0.0090(6) 0.0673(4) 0.4520(4) 0.056(3) Uani 0.739(11) 1 d . U P E 1
H99A H 0.065661 0.053128 0.436628 0.084 Uiso 0.739(11) 1 calc R U P E 1
H99B H -0.039101 0.025828 0.451824 0.084 Uiso 0.739(11) 1 calc R U P E 1
H99C H 0.028685 0.092337 0.489688 0.084 Uiso 0.739(11) 1 calc R U P E 1
C99B C -0.019(2) 0.0470(15) 0.3779(16) 0.078(10) Uani 0.261(11) 1 d . U P E 2
H99D H 0.006274 0.059600 0.344948 0.117 Uiso 0.261(11) 1 calc R U P E 2
H99E H -0.079806 0.014398 0.367372 0.117 Uiso 0.261(11) 1 calc R U P E 2
H99F H 0.028662 0.024959 0.397627 0.117 Uiso 0.261(11) 1 calc R U P E 2
C5 C -0.136(2) 0.1234(17) 0.3758(10) 0.078(10) Uani 0.261(11) 1 d . U P E 2
H5B H -0.166279 0.160971 0.393489 0.116 Uiso 0.261(11) 1 calc R U P E 2
H5C H -0.181055 0.079265 0.369042 0.116 Uiso 0.261(11) 1 calc R U P E 2
H5D H -0.117108 0.134139 0.340938 0.116 Uiso 0.261(11) 1 calc R U P E 2
C98B C -0.072(2) 0.1068(15) 0.4661(12) 0.065(8) Uani 0.261(11) 1 d . U P E 2
H98D H -0.020723 0.094847 0.490968 0.097 Uiso 0.261(11) 1 calc R U P E 2
H98E H -0.127499 0.068911 0.458566 0.097 Uiso 0.261(11) 1 calc R U P E 2
H98F H -0.091472 0.150027 0.483030 0.097 Uiso 0.261(11) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au3 P2 2.2417(12) . ?
Au3 N3 2.067(4) . ?
Au1 P3 2.2325(12) . ?
Au1 N1 2.057(4) . ?
Au2 P1 2.2414(13) . ?
Au2 N2 2.082(4) . ?
P3 N3 1.651(4) . ?
P3 C105 1.810(5) . ?
P3 C88 1.824(5) . ?
P2 N2 1.660(4) . ?
P2 C49 1.819(5) . ?
P2 C63 1.830(5) . ?
P1 N1 1.653(4) . ?
P1 C25 1.824(5) . ?
P1 C11 1.820(5) . ?
O4 C43 1.382(6) . ?
O4 C45 1.386(6) . ?
O6 C81 1.384(6) . ?
O6 C84 1.385(6) . ?
N3 C83 1.405(6) . ?
N2 C39 1.398(6) . ?
O3 C45 1.209(7) . ?
O5 C84 1.209(7) . ?
N1 C1A 1.426(7) . ?
N1 C1B 1.450(19) . ?
C50 H50 0.9500 . ?
C50 C49 1.378(7) . ?
C50 C51 1.403(7) . ?
C39 C44 1.402(7) . ?
C39 C40 1.409(7) . ?
C49 C54 1.399(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.377(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(7) . ?
C16 C11 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.393(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(7) . ?
C51 C52 1.391(7) . ?
C51 C55 1.524(7) . ?
C105 C106 1.400(7) . ?
C105 C110 1.392(7) . ?
C00N H00N 0.9500 . ?
C00N C88 1.381(7) . ?
C00N C92 1.407(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.388(7) . ?
C43 C42 1.398(7) . ?
C89 H89 0.9500 . ?
C89 C88 1.392(7) . ?
C89 C90 1.401(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.408(7) . ?
C64 C65 1.381(7) . ?
C83 C82 1.397(7) . ?
C83 C78 1.412(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(7) . ?
C68 H68 0.9500 . ?
C68 C63 1.384(7) . ?
C68 C67 1.398(7) . ?
C25 C30 1.381(7) . ?
C25 C26 1.413(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.403(7) . ?
C12 C13 1.389(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.403(8) . ?
C110 H110 0.9500 . ?
C110 C109 1.399(7) . ?
C82 H82 0.9500 . ?
C82 C81 1.375(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.342(8) . ?
C46 C45 1.436(8) . ?
C15 C14 1.406(8) . ?
C15 C17 1.521(8) . ?
C47 C42 1.451(7) . ?
C47 C48 1.502(7) . ?
C53 C59 1.542(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.407(8) . ?
C13 C21 1.540(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(8) . ?
C69 C65 1.524(7) . ?
C69 C72 1.540(9) . ?
C69 C71 1.518(8) . ?
C69 C70 1.533(8) . ?
C92 C91 1.380(7) . ?
C92 C97 1.532(8) . ?
C90 C91 1.393(7) . ?
C90 C93 1.534(7) . ?
C91 H91 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.371(7) . ?
C81 C80 1.388(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.401(7) . ?
C66 C65 1.407(8) . ?
C42 C41 1.395(7) . ?
C86 C80 1.454(7) . ?
C86 C85 1.355(9) . ?
C86 C87 1.487(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C67 C73A 1.539(11) . ?
C67 C73B 1.536(11) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A O2B 1.334(9) . ?
C4A C5A 1.3900 . ?
C4A C9A 1.455(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C27 C28 1.398(8) . ?
C27 C35A 1.545(12) . ?
C27 C35B 1.536(14) . ?
C84 C85 1.443(9) . ?
C41 H41 0.9500 . ?
C108 H108 0.9500 . ?
C108 C107 1.390(8) . ?
C108 C109 1.391(8) . ?
C29 C28 1.391(8) . ?
C29 C32 1.529(8) . ?
O2B C7A 1.377(11) . ?
C59 C61 1.514(8) . ?
C59 C60 1.538(8) . ?
C59 C62 1.540(8) . ?
C55 C57 1.547(7) . ?
C55 C56 1.528(8) . ?
C55 C58 1.543(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C85 H85 0.9500 . ?
C73A C74A 1.542(12) . ?
C73A C76A 1.564(12) . ?
C73A C75A 1.534(11) . ?
C107 C111 1.544(8) . ?
C109 C101 1.521(8) . ?
C109 C1 1.553(13) . ?
C93 C96 1.503(9) . ?
C93 C94 1.568(8) . ?
C93 C95 1.490(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C28 H28 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C21 C23 1.520(8) . ?
C21 C22 1.554(10) . ?
C21 C24 1.517(9) . ?
C111 C114 1.529(11) . ?
C111 C112 1.524(10) . ?
C111 C113 1.540(9) . ?
C101 C102 1.536(10) . ?
C101 C104 1.525(10) . ?
C101 C103 1.531(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C17 C20 1.490(11) . ?
C17 C18 1.541(11) . ?
C17 C19 1.520(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C32 C31 1.527(10) . ?
C32 C34 1.548(9) . ?
C32 C33 1.533(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35A C36A 1.546(13) . ?
C35A C38A 1.547(18) . ?
C35A C37A 1.53(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
O1B C7A 1.226(13) . ?
C9A C8A 1.361(16) . ?
C9A C10A 1.505(16) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.481(17) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C10A H10J 0.9800 . ?
C10A H10K 0.9800 . ?
C10A H10L 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C37B C35B 1.527(17) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C36B C35B 1.537(16) . ?
C35B C38B 1.52(3) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C9B 1.54(4) . ?
C5B C6B 1.3900 . ?
C5B O2A 1.40(3) . ?
C6B H6B 0.9500 . ?
O2A C7B 1.41(3) . ?
O1A C7B 1.21(3) . ?
C7B C8B 1.75(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.31(5) . ?
C9B C10B 1.40(4) . ?
C10B H10M 0.9800 . ?
C10B H10N 0.9800 . ?
C10B H10O 0.9800 . ?
C1 C2 1.534(13) . ?
C1 C3 1.540(13) . ?
C1 C4 1.549(13) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C97 C100 1.498(10) . ?
C97 C98A 1.531(9) . ?
C97 C99A 1.566(11) . ?
C97 C99B 1.61(3) . ?
C97 C5 1.68(3) . ?
C97 C98B 1.41(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C73B C76B 1.565(12) . ?
C73B C74B 1.534(11) . ?
C73B C75B 1.537(11) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C100 H10P 0.9800 . ?
C100 H10Q 0.9800 . ?
C100 H10R 0.9800 . ?
C98A H98A 0.9800 . ?
C98A H98B 0.9800 . ?
C98A H98C 0.9800 . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C98B H98D 0.9800 . ?
C98B H98E 0.9800 . ?
C98B H98F 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
N3 Au3 P2 173.26(11) . . ?
N1 Au1 P3 172.47(12) . . ?
N2 Au2 P1 173.39(10) . . ?
N3 P3 Au1 112.80(14) . . ?
N3 P3 C105 109.3(2) . . ?
N3 P3 C88 110.6(2) . . ?
C105 P3 Au1 111.53(17) . . ?
C105 P3 C88 103.9(2) . . ?
C88 P3 Au1 108.32(16) . . ?
N2 P2 Au3 109.80(15) . . ?
N2 P2 C49 109.7(2) . . ?
N2 P2 C63 111.3(2) . . ?
C49 P2 Au3 113.92(15) . . ?
C49 P2 C63 106.4(2) . . ?
C63 P2 Au3 105.62(15) . . ?
N1 P1 Au2 111.41(16) . . ?
N1 P1 C25 106.7(2) . . ?
N1 P1 C11 111.8(2) . . ?
C25 P1 Au2 116.78(18) . . ?
C11 P1 Au2 106.81(17) . . ?
C11 P1 C25 103.1(2) . . ?
C43 O4 C45 122.1(4) . . ?
C81 O6 C84 121.8(4) . . ?
P3 N3 Au3 115.6(2) . . ?
C83 N3 Au3 120.4(3) . . ?
C83 N3 P3 123.8(3) . . ?
P2 N2 Au2 115.7(2) . . ?
C39 N2 Au2 117.1(3) . . ?
C39 N2 P2 126.0(4) . . ?
P1 N1 Au1 117.4(2) . . ?
C1A N1 Au1 117.7(6) . . ?
C1A N1 P1 124.3(7) . . ?
C1B N1 Au1 119.4(18) . . ?
C1B N1 P1 122.8(19) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
N2 C39 C44 125.4(4) . . ?
N2 C39 C40 117.3(4) . . ?
C44 C39 C40 117.4(4) . . ?
C50 C49 P2 119.7(4) . . ?
C50 C49 C54 120.6(4) . . ?
C54 C49 P2 119.5(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.6(5) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40 119.2 . . ?
C50 C51 C55 122.4(5) . . ?
C52 C51 C50 117.5(5) . . ?
C52 C51 C55 120.1(4) . . ?
C106 C105 P3 118.8(4) . . ?
C110 C105 P3 122.1(4) . . ?
C110 C105 C106 119.1(5) . . ?
C88 C00N H00N 119.8 . . ?
C88 C00N C92 120.3(5) . . ?
C92 C00N H00N 119.8 . . ?
C105 C106 H106 119.6 . . ?
C107 C106 C105 120.9(5) . . ?
C107 C106 H106 119.6 . . ?
O4 C43 C42 120.2(4) . . ?
C44 C43 O4 116.7(4) . . ?
C44 C43 C42 123.1(5) . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.3(5) . . ?
C90 C89 H89 119.8 . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C65 C64 C63 121.8(5) . . ?
N3 C83 C78 118.6(4) . . ?
C82 C83 N3 123.5(4) . . ?
C82 C83 C78 117.8(5) . . ?
C51 C52 H52 118.3 . . ?
C53 C52 C51 123.4(5) . . ?
C53 C52 H52 118.3 . . ?
C63 C68 H68 119.6 . . ?
C63 C68 C67 120.8(5) . . ?
C67 C68 H68 119.6 . . ?
C30 C25 P1 119.0(4) . . ?
C30 C25 C26 119.5(5) . . ?
C26 C25 P1 120.7(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.3(5) . . ?
C00N C88 P3 120.4(4) . . ?
C00N C88 C89 120.7(4) . . ?
C89 C88 P3 118.9(4) . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C105 C110 H110 119.2 . . ?
C105 C110 C109 121.7(5) . . ?
C109 C110 H110 119.2 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 119.9(5) . . ?
C81 C82 H82 120.0 . . ?
C47 C46 H46 118.3 . . ?
C47 C46 C45 123.3(5) . . ?
C45 C46 H46 118.3 . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 C17 122.7(5) . . ?
C14 C15 C17 119.3(5) . . ?
C16 C11 P1 123.0(4) . . ?
C16 C11 C12 120.3(5) . . ?
C12 C11 P1 116.7(4) . . ?
C46 C47 C42 118.3(5) . . ?
C46 C47 C48 122.7(5) . . ?
C42 C47 C48 118.9(5) . . ?
C54 C53 C59 123.2(5) . . ?
C52 C53 C54 117.5(5) . . ?
C52 C53 C59 119.2(4) . . ?
C15 C14 H14 118.6 . . ?
C15 C14 C13 122.7(5) . . ?
C13 C14 H14 118.6 . . ?
C12 C13 C14 117.0(5) . . ?
C12 C13 C21 123.3(5) . . ?
C14 C13 C21 119.6(5) . . ?
O4 C45 C46 116.8(5) . . ?
O3 C45 O4 116.8(5) . . ?
O3 C45 C46 126.4(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C65 C69 C72 112.6(5) . . ?
C65 C69 C70 109.2(5) . . ?
C71 C69 C65 108.5(5) . . ?
C71 C69 C72 108.0(6) . . ?
C71 C69 C70 109.8(6) . . ?
C70 C69 C72 108.7(5) . . ?
C00N C92 C97 119.6(5) . . ?
C91 C92 C00N 117.7(5) . . ?
C91 C92 C97 122.7(4) . . ?
C89 C90 C93 121.3(5) . . ?
C91 C90 C89 117.4(5) . . ?
C91 C90 C93 121.3(4) . . ?
C92 C91 C90 123.5(5) . . ?
C92 C91 H91 118.2 . . ?
C90 C91 H91 118.2 . . ?
C64 C63 P2 116.2(4) . . ?
C68 C63 P2 123.7(4) . . ?
C68 C63 C64 119.7(5) . . ?
C83 C78 H78 119.8 . . ?
C79 C78 C83 120.5(5) . . ?
C79 C78 H78 119.8 . . ?
O6 C81 C80 121.0(5) . . ?
C82 C81 O6 115.7(5) . . ?
C82 C81 C80 123.3(5) . . ?
C67 C66 H66 118.5 . . ?
C67 C66 C65 123.1(5) . . ?
C65 C66 H66 118.5 . . ?
C43 C42 C47 119.2(5) . . ?
C41 C42 C43 116.6(4) . . ?
C41 C42 C47 124.2(5) . . ?
C80 C86 C87 118.9(5) . . ?
C85 C86 C80 117.9(6) . . ?
C85 C86 C87 123.2(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C68 C67 C66 117.7(5) . . ?
C68 C67 C73A 120.6(6) . . ?
C68 C67 C73B 121.1(6) . . ?
C66 C67 C73A 121.7(6) . . ?
C66 C67 C73B 121.1(6) . . ?
C2A C1A N1 122.8(8) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1 116.8(8) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
O2B C3A C2A 115.4(6) . . ?
O2B C3A C4A 124.5(6) . . ?
C3A C4A C9A 116.6(6) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C9A 123.4(6) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C26 C27 C28 118.2(5) . . ?
C26 C27 C35A 123.5(7) . . ?
C26 C27 C35B 118.8(8) . . ?
C28 C27 C35A 118.3(7) . . ?
C28 C27 C35B 122.7(9) . . ?
O6 C84 C85 116.7(5) . . ?
O5 C84 O6 116.5(6) . . ?
O5 C84 C85 126.8(5) . . ?
C40 C41 C42 121.4(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C64 C65 C69 122.0(5) . . ?
C64 C65 C66 116.8(5) . . ?
C66 C65 C69 121.2(5) . . ?
C107 C108 H108 118.3 . . ?
C107 C108 C109 123.3(5) . . ?
C109 C108 H108 118.3 . . ?
C30 C29 C32 120.1(5) . . ?
C28 C29 C30 118.0(5) . . ?
C28 C29 C32 121.8(5) . . ?
C3A O2B C7A 120.8(8) . . ?
C61 C59 C53 112.0(4) . . ?
C61 C59 C60 108.7(5) . . ?
C61 C59 C62 108.1(5) . . ?
C60 C59 C53 109.0(5) . . ?
C60 C59 C62 110.2(5) . . ?
C62 C59 C53 108.9(4) . . ?
C51 C55 C57 108.9(4) . . ?
C51 C55 C56 113.1(4) . . ?
C51 C55 C58 110.3(5) . . ?
C56 C55 C57 108.5(5) . . ?
C56 C55 C58 107.5(5) . . ?
C58 C55 C57 108.5(5) . . ?
C78 C79 H79 118.8 . . ?
C78 C79 C80 122.3(5) . . ?
C80 C79 H79 118.8 . . ?
C81 C80 C86 119.2(5) . . ?
C81 C80 C79 116.1(5) . . ?
C79 C80 C86 124.6(5) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C86 C85 C84 123.4(5) . . ?
C86 C85 H85 118.3 . . ?
C84 C85 H85 118.3 . . ?
C67 C73A C74A 111.4(9) . . ?
C67 C73A C76A 109.0(9) . . ?
C74A C73A C76A 107.2(9) . . ?
C75A C73A C67 112.5(9) . . ?
C75A C73A C74A 108.8(9) . . ?
C75A C73A C76A 107.7(9) . . ?
C106 C107 C108 118.0(5) . . ?
C106 C107 C111 122.3(5) . . ?
C108 C107 C111 119.7(5) . . ?
C110 C109 C101 124.4(6) . . ?
C110 C109 C1 111.5(7) . . ?
C108 C109 C110 117.0(5) . . ?
C108 C109 C101 118.7(5) . . ?
C108 C109 C1 131.3(8) . . ?
C90 C93 C94 108.2(5) . . ?
C96 C93 C90 113.4(4) . . ?
C96 C93 C94 106.4(5) . . ?
C95 C93 C90 108.3(5) . . ?
C95 C93 C96 111.0(6) . . ?
C95 C93 C94 109.5(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(5) . . ?
C29 C28 H28 118.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C13 C21 C22 110.7(5) . . ?
C23 C21 C13 109.3(5) . . ?
C23 C21 C22 106.5(6) . . ?
C24 C21 C13 109.4(6) . . ?
C24 C21 C23 110.5(5) . . ?
C24 C21 C22 110.5(6) . . ?
C114 C111 C107 112.5(5) . . ?
C114 C111 C113 105.8(6) . . ?
C112 C111 C107 109.5(5) . . ?
C112 C111 C114 110.3(7) . . ?
C112 C111 C113 108.2(6) . . ?
C113 C111 C107 110.4(5) . . ?
C109 C101 C102 109.5(7) . . ?
C109 C101 C104 110.3(6) . . ?
C109 C101 C103 107.5(6) . . ?
C104 C101 C102 108.8(7) . . ?
C104 C101 C103 109.8(8) . . ?
C103 C101 C102 110.9(7) . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C15 C17 C18 112.2(6) . . ?
C20 C17 C15 111.3(6) . . ?
C20 C17 C18 106.8(7) . . ?
C20 C17 C19 109.7(7) . . ?
C19 C17 C15 109.0(6) . . ?
C19 C17 C18 107.8(7) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C32 C34 108.1(5) . . ?
C29 C32 C33 112.5(5) . . ?
C31 C32 C29 108.6(5) . . ?
C31 C32 C34 109.1(6) . . ?
C31 C32 C33 109.7(6) . . ?
C33 C32 C34 108.7(6) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C35A C36A 109.4(10) . . ?
C27 C35A C38A 109.7(11) . . ?
C36A C35A C38A 111.7(17) . . ?
C37A C35A C27 106.6(13) . . ?
C37A C35A C36A 106.7(15) . . ?
C37A C35A C38A 112.5(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C4A C9A C10A 120.1(8) . . ?
C8A C9A C4A 120.2(11) . . ?
C8A C9A C10A 119.7(11) . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C9A C8A H8A 120.2 . . ?
C9A C8A C7A 119.7(11) . . ?
C7A C8A H8A 120.2 . . ?
C73A C76A H76A 109.5 . . ?
C73A C76A H76B 109.5 . . ?
C73A C76A H76C 109.5 . . ?
H76A C76A H76B 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C104 H10D 109.5 . . ?
C101 C104 H10E 109.5 . . ?
C101 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2B C7A C8A 118.2(9) . . ?
O1B C7A O2B 115.6(11) . . ?
O1B C7A C8A 126.1(11) . . ?
C73A C75A H75A 109.5 . . ?
C73A C75A H75B 109.5 . . ?
C73A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C9A C10A H10J 109.5 . . ?
C9A C10A H10K 109.5 . . ?
C9A C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
C27 C35B C36B 110.4(14) . . ?
C37B C35B C27 111.9(12) . . ?
C37B C35B C36B 105.5(18) . . ?
C38B C35B C27 111.9(15) . . ?
C38B C35B C37B 108.7(18) . . ?
C38B C35B C36B 108.1(17) . . ?
C35B C38B H38D 109.5 . . ?
C35B C38B H38E 109.5 . . ?
C35B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C2B C1B N1 117(2) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1 123(2) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C9B 121.8(19) . . ?
C5B C4B C9B 118.0(19) . . ?
C4B C5B O2A 132.1(18) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B O2A 107.8(18) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C5B O2A C7B 115(2) . . ?
O2A C7B C8B 115(2) . . ?
O1A C7B O2A 116(3) . . ?
O1A C7B C8B 128(3) . . ?
C7B C8B H8B 118.3 . . ?
C9B C8B C7B 123(3) . . ?
C9B C8B H8B 118.3 . . ?
C8B C9B C4B 116(3) . . ?
C8B C9B C10B 131(4) . . ?
C10B C9B C4B 113(3) . . ?
C9B C10B H10M 109.5 . . ?
C9B C10B H10N 109.5 . . ?
C9B C10B H10O 109.5 . . ?
H10M C10B H10N 109.5 . . ?
H10M C10B H10O 109.5 . . ?
H10N C10B H10O 109.5 . . ?
C2 C1 C109 111.3(11) . . ?
C2 C1 C3 108.5(11) . . ?
C2 C1 C4 107.5(11) . . ?
C3 C1 C109 110.7(11) . . ?
C3 C1 C4 106.4(13) . . ?
C4 C1 C109 112.2(10) . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3A C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C92 C97 C99A 107.8(5) . . ?
C92 C97 C99B 115.9(11) . . ?
C92 C97 C5 108.6(10) . . ?
C100 C97 C92 110.0(5) . . ?
C100 C97 C98A 110.8(7) . . ?
C100 C97 C99A 109.3(6) . . ?
C98A C97 C92 111.3(5) . . ?
C98A C97 C99A 107.6(7) . . ?
C99B C97 C5 93.2(18) . . ?
C98B C97 C92 115.7(12) . . ?
C98B C97 C99B 116.2(19) . . ?
C98B C97 C5 103.4(16) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C67 C73B C76B 108.5(9) . . ?
C67 C73B C75B 111.9(9) . . ?
C74B C73B C67 111.4(9) . . ?
C74B C73B C76B 108.0(9) . . ?
C74B C73B C75B 109.4(9) . . ?
C75B C73B C76B 107.4(9) . . ?
C73B C76B H76D 109.5 . . ?
C73B C76B H76E 109.5 . . ?
C73B C76B H76F 109.5 . . ?
H76D C76B H76E 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73B C75B H75D 109.5 . . ?
C73B C75B H75E 109.5 . . ?
C73B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C97 C100 H10P 109.5 . . ?
C97 C100 H10Q 109.5 . . ?
C97 C100 H10R 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
H10P C100 H10R 109.5 . . ?
H10Q C100 H10R 109.5 . . ?
C97 C98A H98A 109.5 . . ?
C97 C98A H98B 109.5 . . ?
C97 C98A H98C 109.5 . . ?
H98A C98A H98B 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
C97 C99A H99A 109.5 . . ?
C97 C99A H99B 109.5 . . ?
C97 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C97 C99B H99D 109.5 . . ?
C97 C99B H99E 109.5 . . ?
C97 C99B H99F 109.5 . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C97 C5 H5B 109.5 . . ?
C97 C5 H5C 109.5 . . ?
C97 C5 H5D 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H5B C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C97 C98B H98D 109.5 . . ?
C97 C98B H98E 109.5 . . ?
C97 C98B H98F 109.5 . . ?
H98D C98B H98E 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 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
Au3 P2 N2 Au2 -34.9(2) . . . . ?
Au3 P2 N2 C39 158.2(4) . . . . ?
Au3 P2 C49 C50 120.0(3) . . . . ?
Au3 P2 C49 C54 -54.2(4) . . . . ?
Au3 P2 C63 C64 -49.6(4) . . . . ?
Au3 P2 C63 C68 122.6(4) . . . . ?
Au3 N3 C83 C82 -146.8(4) . . . . ?
Au3 N3 C83 C78 34.7(6) . . . . ?
Au1 P3 N3 Au3 -23.1(2) . . . . ?
Au1 P3 N3 C83 162.2(3) . . . . ?
Au1 P3 C105 C106 -51.6(4) . . . . ?
Au1 P3 C105 C110 129.3(4) . . . . ?
Au1 P3 C88 C00N 122.5(4) . . . . ?
Au1 P3 C88 C89 -57.4(4) . . . . ?
Au1 N1 C1A C2A 154.1(5) . . . . ?
Au1 N1 C1A C6A -32.7(10) . . . . ?
Au1 N1 C1B C2B 149.8(14) . . . . ?
Au1 N1 C1B C6B -36(3) . . . . ?
Au2 P1 N1 Au1 22.6(3) . . . . ?
Au2 P1 N1 C1A -147.9(8) . . . . ?
Au2 P1 N1 C1B -150(2) . . . . ?
Au2 P1 C25 C30 67.1(5) . . . . ?
Au2 P1 C25 C26 -122.7(4) . . . . ?
Au2 P1 C11 C16 -125.0(4) . . . . ?
Au2 P1 C11 C12 55.4(4) . . . . ?
Au2 N2 C39 C44 -146.8(4) . . . . ?
Au2 N2 C39 C40 33.4(5) . . . . ?
P3 N3 C83 C82 27.6(7) . . . . ?
P3 N3 C83 C78 -150.9(4) . . . . ?
P3 C105 C106 C107 179.2(4) . . . . ?
P3 C105 C110 C109 -179.7(4) . . . . ?
P2 N2 C39 C44 19.9(7) . . . . ?
P2 N2 C39 C40 -159.9(4) . . . . ?
P2 C49 C54 C53 176.2(4) . . . . ?
P1 N1 C1A C2A -35.4(12) . . . . ?
P1 N1 C1A C6A 137.8(6) . . . . ?
P1 N1 C1B C2B -38(3) . . . . ?
P1 N1 C1B C6B 136.7(19) . . . . ?
P1 C25 C30 C29 170.6(4) . . . . ?
P1 C25 C26 C27 -169.5(5) . . . . ?
O4 C43 C42 C47 -0.3(7) . . . . ?
O4 C43 C42 C41 -178.4(4) . . . . ?
O6 C81 C80 C86 -1.1(8) . . . . ?
O6 C81 C80 C79 -179.1(5) . . . . ?
O6 C84 C85 C86 0.6(9) . . . . ?
N3 P3 C105 C106 73.8(4) . . . . ?
N3 P3 C105 C110 -105.2(4) . . . . ?
N3 P3 C88 C00N -1.6(5) . . . . ?
N3 P3 C88 C89 178.5(4) . . . . ?
N3 C83 C82 C81 -177.0(5) . . . . ?
N3 C83 C78 C79 178.0(5) . . . . ?
N2 P2 C49 C50 -3.5(4) . . . . ?
N2 P2 C49 C54 -177.7(4) . . . . ?
N2 P2 C63 C64 69.5(4) . . . . ?
N2 P2 C63 C68 -118.2(4) . . . . ?
N2 C39 C44 C43 178.4(5) . . . . ?
N2 C39 C40 C41 -178.0(5) . . . . ?
O5 C84 C85 C86 179.7(6) . . . . ?
N1 P1 C25 C30 -58.2(5) . . . . ?
N1 P1 C25 C26 111.9(5) . . . . ?
N1 P1 C11 C16 -2.9(5) . . . . ?
N1 P1 C11 C12 177.5(4) . . . . ?
N1 C1A C2A C3A 173.0(14) . . . . ?
N1 C1A C6A C5A -173.4(13) . . . . ?
N1 C1B C2B C3B 174(4) . . . . ?
N1 C1B C6B C5B -174(4) . . . . ?
C50 C49 C54 C53 2.1(7) . . . . ?
C50 C51 C52 C53 -0.9(7) . . . . ?
C50 C51 C55 C57 -118.0(5) . . . . ?
C50 C51 C55 C56 2.6(7) . . . . ?
C50 C51 C55 C58 123.0(5) . . . . ?
C39 C44 C43 O4 179.7(4) . . . . ?
C39 C44 C43 C42 0.2(8) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C49 P2 N2 Au2 91.0(3) . . . . ?
C49 P2 N2 C39 -75.9(4) . . . . ?
C49 P2 C63 C64 -171.0(3) . . . . ?
C49 P2 C63 C68 1.2(5) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C49 C50 C51 C55 178.4(4) . . . . ?
C49 C54 C53 C52 -3.0(7) . . . . ?
C49 C54 C53 C59 179.4(5) . . . . ?
C44 C39 C40 C41 2.2(7) . . . . ?
C44 C43 C42 C47 179.2(5) . . . . ?
C44 C43 C42 C41 1.1(7) . . . . ?
C16 C15 C14 C13 0.3(8) . . . . ?
C16 C15 C17 C20 124.9(8) . . . . ?
C16 C15 C17 C18 5.3(9) . . . . ?
C16 C15 C17 C19 -114.0(7) . . . . ?
C54 C53 C59 C61 -5.6(7) . . . . ?
C54 C53 C59 C60 114.7(6) . . . . ?
C54 C53 C59 C62 -125.1(5) . . . . ?
C40 C39 C44 C43 -1.8(7) . . . . ?
C51 C50 C49 P2 -174.7(4) . . . . ?
C51 C50 C49 C54 -0.5(7) . . . . ?
C51 C52 C53 C54 2.4(7) . . . . ?
C51 C52 C53 C59 -179.8(5) . . . . ?
C105 P3 N3 Au3 -147.9(2) . . . . ?
C105 P3 N3 C83 37.5(4) . . . . ?
C105 P3 C88 C00N -118.8(4) . . . . ?
C105 P3 C88 C89 61.3(4) . . . . ?
C105 C106 C107 C108 1.8(8) . . . . ?
C105 C106 C107 C111 -177.8(5) . . . . ?
C105 C110 C109 C108 -0.9(8) . . . . ?
C105 C110 C109 C101 178.6(6) . . . . ?
C105 C110 C109 C1 -176.0(8) . . . . ?
C00N C92 C91 C90 0.7(8) . . . . ?
C00N C92 C97 C100 -57.6(8) . . . . ?
C00N C92 C97 C98A 179.2(7) . . . . ?
C00N C92 C97 C99A 61.5(7) . . . . ?
C00N C92 C97 C99B -14.2(18) . . . . ?
C00N C92 C97 C5 -117.5(11) . . . . ?
C00N C92 C97 C98B 126.9(16) . . . . ?
C106 C105 C110 C109 1.2(8) . . . . ?
C106 C107 C111 C114 -5.0(8) . . . . ?
C106 C107 C111 C112 118.0(7) . . . . ?
C106 C107 C111 C113 -122.9(6) . . . . ?
C43 O4 C45 O3 177.9(5) . . . . ?
C43 O4 C45 C46 -2.7(7) . . . . ?
C43 C42 C41 C40 -0.8(8) . . . . ?
C89 C90 C91 C92 -1.5(8) . . . . ?
C89 C90 C93 C96 -7.4(7) . . . . ?
C89 C90 C93 C94 -125.2(6) . . . . ?
C89 C90 C93 C95 116.3(6) . . . . ?
C83 C82 C81 O6 177.9(5) . . . . ?
C83 C82 C81 C80 -1.2(9) . . . . ?
C83 C78 C79 C80 -0.6(9) . . . . ?
C52 C51 C55 C57 60.4(6) . . . . ?
C52 C51 C55 C56 -179.0(5) . . . . ?
C52 C51 C55 C58 -58.5(6) . . . . ?
C52 C53 C59 C61 176.8(5) . . . . ?
C52 C53 C59 C60 -62.9(6) . . . . ?
C52 C53 C59 C62 57.3(6) . . . . ?
C68 C67 C73A C74A -18.9(15) . . . . ?
C68 C67 C73A C76A 99.2(13) . . . . ?
C68 C67 C73A C75A -141.4(13) . . . . ?
C68 C67 C73B C76B 77.9(13) . . . . ?
C68 C67 C73B C74B -40.9(15) . . . . ?
C68 C67 C73B C75B -163.7(12) . . . . ?
C25 P1 N1 Au1 151.2(3) . . . . ?
C25 P1 N1 C1A -19.3(9) . . . . ?
C25 P1 N1 C1B -22(2) . . . . ?
C25 P1 C11 C16 111.4(5) . . . . ?
C25 P1 C11 C12 -68.2(4) . . . . ?
C25 C30 C29 C28 -0.9(9) . . . . ?
C25 C30 C29 C32 -177.2(5) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C25 C26 C27 C35A -178.8(12) . . . . ?
C25 C26 C27 C35B 173.1(12) . . . . ?
C12 C13 C21 C23 126.4(6) . . . . ?
C12 C13 C21 C22 9.5(8) . . . . ?
C12 C13 C21 C24 -112.5(7) . . . . ?
C88 P3 N3 Au3 98.3(2) . . . . ?
C88 P3 N3 C83 -76.3(4) . . . . ?
C88 P3 C105 C106 -168.1(4) . . . . ?
C88 P3 C105 C110 12.9(5) . . . . ?
C88 C00N C92 C91 1.2(8) . . . . ?
C88 C00N C92 C97 -176.6(5) . . . . ?
C88 C89 C90 C91 0.5(7) . . . . ?
C88 C89 C90 C93 -179.4(5) . . . . ?
C30 C25 C26 C27 0.5(9) . . . . ?
C30 C29 C28 C27 0.6(9) . . . . ?
C30 C29 C32 C31 64.4(7) . . . . ?
C30 C29 C32 C34 -53.9(8) . . . . ?
C30 C29 C32 C33 -173.9(6) . . . . ?
C110 C105 C106 C107 -1.7(8) . . . . ?
C110 C109 C101 C102 -130.4(7) . . . . ?
C110 C109 C101 C104 -10.7(10) . . . . ?
C110 C109 C101 C103 109.0(7) . . . . ?
C110 C109 C1 C2 -173.6(10) . . . . ?
C110 C109 C1 C3 -52.7(14) . . . . ?
C110 C109 C1 C4 65.9(13) . . . . ?
C82 C83 C78 C79 -0.6(8) . . . . ?
C82 C81 C80 C86 177.9(5) . . . . ?
C82 C81 C80 C79 0.0(9) . . . . ?
C46 C47 C42 C43 0.3(7) . . . . ?
C46 C47 C42 C41 178.2(5) . . . . ?
C15 C16 C11 P1 -178.6(4) . . . . ?
C15 C16 C11 C12 0.9(8) . . . . ?
C15 C14 C13 C12 -1.8(8) . . . . ?
C15 C14 C13 C21 -179.7(5) . . . . ?
C11 P1 N1 Au1 -96.8(3) . . . . ?
C11 P1 N1 C1A 92.7(9) . . . . ?
C11 P1 N1 C1B 90(2) . . . . ?
C11 P1 C25 C30 -176.1(4) . . . . ?
C11 P1 C25 C26 -6.0(5) . . . . ?
C11 C16 C15 C14 0.2(8) . . . . ?
C11 C16 C15 C17 178.9(6) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C11 C12 C13 C21 -179.3(5) . . . . ?
C47 C46 C45 O4 2.7(8) . . . . ?
C47 C46 C45 O3 -178.0(6) . . . . ?
C47 C42 C41 C40 -178.8(5) . . . . ?
C14 C15 C17 C20 -56.4(9) . . . . ?
C14 C15 C17 C18 -176.0(6) . . . . ?
C14 C15 C17 C19 64.7(8) . . . . ?
C14 C13 C21 C23 -55.9(7) . . . . ?
C14 C13 C21 C22 -172.8(6) . . . . ?
C14 C13 C21 C24 65.2(8) . . . . ?
C13 C12 C11 P1 177.0(4) . . . . ?
C13 C12 C11 C16 -2.6(8) . . . . ?
C45 O4 C43 C44 -178.0(5) . . . . ?
C45 O4 C43 C42 1.6(7) . . . . ?
C45 C46 C47 C42 -1.6(8) . . . . ?
C45 C46 C47 C48 177.9(5) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C26 C27 C35A C36A -2(2) . . . . ?
C26 C27 C35A C38A 120.8(12) . . . . ?
C26 C27 C35A C37A -117.1(12) . . . . ?
C26 C27 C35B C37B 158.1(14) . . . . ?
C26 C27 C35B C36B 41(2) . . . . ?
C26 C27 C35B C38B -79.6(17) . . . . ?
C92 C00N C88 P3 177.9(4) . . . . ?
C92 C00N C88 C89 -2.2(7) . . . . ?
C90 C89 C88 P3 -178.7(4) . . . . ?
C90 C89 C88 C00N 1.4(7) . . . . ?
C91 C92 C97 C100 124.8(6) . . . . ?
C91 C92 C97 C98A 1.6(9) . . . . ?
C91 C92 C97 C99A -116.2(6) . . . . ?
C91 C92 C97 C99B 168.1(17) . . . . ?
C91 C92 C97 C5 64.9(12) . . . . ?
C91 C92 C97 C98B -50.7(17) . . . . ?
C91 C90 C93 C96 172.8(5) . . . . ?
C91 C90 C93 C94 55.0(7) . . . . ?
C91 C90 C93 C95 -63.6(7) . . . . ?
C63 P2 N2 Au2 -151.5(2) . . . . ?
C63 P2 N2 C39 41.6(5) . . . . ?
C63 P2 C49 C50 -124.0(4) . . . . ?
C63 P2 C49 C54 61.8(4) . . . . ?
C63 C64 C65 C69 178.3(4) . . . . ?
C63 C64 C65 C66 -2.2(7) . . . . ?
C63 C68 C67 C66 -1.2(7) . . . . ?
C63 C68 C67 C73A 179.9(7) . . . . ?
C63 C68 C67 C73B -177.7(7) . . . . ?
C78 C83 C82 C81 1.4(8) . . . . ?
C78 C79 C80 C81 0.9(9) . . . . ?
C78 C79 C80 C86 -176.9(6) . . . . ?
C81 O6 C84 O5 178.2(5) . . . . ?
C81 O6 C84 C85 -2.7(7) . . . . ?
C66 C67 C73A C74A 162.3(12) . . . . ?
C66 C67 C73A C76A -79.6(14) . . . . ?
C66 C67 C73A C75A 39.8(15) . . . . ?
C66 C67 C73B C76B -98.5(12) . . . . ?
C66 C67 C73B C74B 142.7(11) . . . . ?
C66 C67 C73B C75B 19.8(14) . . . . ?
C48 C47 C42 C43 -179.2(5) . . . . ?
C48 C47 C42 C41 -1.3(8) . . . . ?
C67 C68 C63 P2 -170.0(3) . . . . ?
C67 C68 C63 C64 2.0(7) . . . . ?
C67 C66 C65 C64 3.1(7) . . . . ?
C67 C66 C65 C69 -177.4(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A O2B -176.4(8) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C9A -178.7(9) . . . . ?
C2A C3A O2B C7A 178.5(7) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C9A C8A 0.5(13) . . . . ?
C3A C4A C9A C10A 177.7(8) . . . . ?
C3A O2B C7A O1B 176.9(8) . . . . ?
C3A O2B C7A C8A 0.2(12) . . . . ?
C4A C3A O2B C7A 2.2(11) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C9A C8A C7A 1.8(15) . . . . ?
C5A C4A C9A C8A -178.1(8) . . . . ?
C5A C4A C9A C10A -0.9(13) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C84 O6 C81 C82 -176.1(5) . . . . ?
C84 O6 C81 C80 3.0(8) . . . . ?
C65 C64 C63 P2 172.4(4) . . . . ?
C65 C64 C63 C68 -0.2(7) . . . . ?
C65 C66 C67 C68 -1.4(7) . . . . ?
C65 C66 C67 C73A 177.4(7) . . . . ?
C65 C66 C67 C73B 175.1(7) . . . . ?
C108 C107 C111 C114 175.5(6) . . . . ?
C108 C107 C111 C112 -61.5(8) . . . . ?
C108 C107 C111 C113 57.5(8) . . . . ?
C108 C109 C101 C102 49.0(8) . . . . ?
C108 C109 C101 C104 168.7(7) . . . . ?
C108 C109 C101 C103 -71.6(8) . . . . ?
C108 C109 C1 C2 12.2(16) . . . . ?
C108 C109 C1 C3 133.0(13) . . . . ?
C108 C109 C1 C4 -108.3(13) . . . . ?
O2B C3A C4A C5A 176.1(9) . . . . ?
O2B C3A C4A C9A -2.6(11) . . . . ?
C55 C51 C52 C53 -179.4(5) . . . . ?
C80 C86 C85 C84 1.1(9) . . . . ?
C85 C86 C80 C81 -0.9(9) . . . . ?
C85 C86 C80 C79 176.9(6) . . . . ?
C107 C108 C109 C110 1.0(8) . . . . ?
C107 C108 C109 C101 -178.5(6) . . . . ?
C107 C108 C109 C1 175.0(10) . . . . ?
C109 C108 C107 C106 -1.4(8) . . . . ?
C109 C108 C107 C111 178.1(5) . . . . ?
C93 C90 C91 C92 178.3(5) . . . . ?
C87 C86 C80 C81 -179.7(6) . . . . ?
C87 C86 C80 C79 -1.9(9) . . . . ?
C87 C86 C85 C84 179.8(6) . . . . ?
C72 C69 C65 C64 -2.9(7) . . . . ?
C72 C69 C65 C66 177.6(5) . . . . ?
C28 C27 C35A C36A 180.0(13) . . . . ?
C28 C27 C35A C38A -57.2(18) . . . . ?
C28 C27 C35A C37A 64.9(14) . . . . ?
C28 C27 C35B C37B -28(2) . . . . ?
C28 C27 C35B C36B -145.5(14) . . . . ?
C28 C27 C35B C38B 94.0(16) . . . . ?
C28 C29 C32 C31 -111.7(7) . . . . ?
C28 C29 C32 C34 130.0(7) . . . . ?
C28 C29 C32 C33 9.9(9) . . . . ?
C17 C15 C14 C13 -178.5(6) . . . . ?
C71 C69 C65 C64 116.6(6) . . . . ?
C71 C69 C65 C66 -62.8(7) . . . . ?
C32 C29 C28 C27 176.8(6) . . . . ?
C70 C69 C65 C64 -123.8(6) . . . . ?
C70 C69 C65 C66 56.7(7) . . . . ?
C35A C27 C28 C29 178.3(12) . . . . ?
C9A C4A C5A C6A 178.6(10) . . . . ?
C9A C8A C7A O2B -2.2(14) . . . . ?
C9A C8A C7A O1B -178.5(10) . . . . ?
C10A C9A C8A C7A -175.4(9) . . . . ?
C35B C27 C28 C29 -173.4(13) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C9B -174(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B O2A -175(3) . . . . ?
C3B C4B C9B C8B 176(3) . . . . ?
C3B C4B C9B C10B -2(4) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B O2A C7B 1(4) . . . . ?
C5B C4B C9B C8B 1(4) . . . . ?
C5B C4B C9B C10B -177(2) . . . . ?
C5B O2A C7B O1A -175(3) . . . . ?
C5B O2A C7B C8B -2(3) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B O2A C7B -175(2) . . . . ?
O2A C5B C6B C1B 176(2) . . . . ?
O2A C7B C8B C9B 2(4) . . . . ?
O1A C7B C8B C9B 174(3) . . . . ?
C7B C8B C9B C4B -2(4) . . . . ?
C7B C8B C9B C10B 175(3) . . . . ?
C9B C4B C5B C6B 175(3) . . . . ?
C9B C4B C5B O2A -1(3) . . . . ?
C97 C92 C91 C90 178.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 235 electrons were 
found in a volume of 1027Å³ in 1 void per Asymmetric Unit. 
This is consistent with the presence of 
6[C4H8O] per Asymmetric Unit 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.089 0.678 0.089 2053.8 469.8 '12 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 8
_STOE_evaluation_LANA_BOS_l_odd_max 5
_STOE_evaluation_LANA_completeness 88.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.3
_STOE_evaluation_LANA_max_2theta_desired 58.3
_STOE_evaluation_LANA_mean_redundancy 2.8
_STOE_evaluation_LANA_number_refls_after_OR 88334
_STOE_evaluation_LANA_number_refls_outliers 27250
_STOE_evaluation_LANA_number_refls_total 115584
_STOE_evaluation_LANA_number_refls_unique 31911
_STOE_evaluation_LANA_number_refls_written 88334
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.0   12.2   18.4   24.6   30.8   37.0   43.2   49.4   55.6
#----------------------------------------------------------------------------
<Resolution>    5.73   3.25   2.23   1.64   1.33   1.12   0.96   0.85   0.78
N(total)        1376   5256   6745  10032  15582  19905  23461  24624   8603
<Redundancy>     6.6    6.3    3.7    3.2    3.3    3.0    2.8    2.5    1.6
Complet. [%%]    99.3  100.0   99.8   99.7  100.0  100.0  100.0   99.9   53.6
<I/sigma>      183.7  116.6   82.2   54.3   31.7   19.7   11.7    6.7    4.2
R(int)         0.047  0.027  0.026  0.028  0.033  0.042  0.058  0.083  0.145
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     NV368a
_STOE_measurement_max_exposure_per_frame '40.0 s'
_STOE_measurement_mean_exposure_per_frame '40.0 s'
_STOE_measurement_min_exposure_per_frame '40.0 s'
_STOE_measurement_total_exposure_time '11.1 h'
_STOE_measurement_total_frame_number 997
_STOE_measurement_total_run_number 16
_STOE_measurement_tube_power     '49.8 W'
