# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_riv1608
_database_code_depnum_ccdc_archive 'CCDC 1448842'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_riv1608             
;
PROBLEM: Check Calcd Residual Density  1.13A From      N2      -4.68 eA-3  
RESPONSE: The crystal used for data collection was the 'best' of a bad lot.
The unit cell was indexed using the program CELL_NOW, and the major 
component fit ~60% of the thresholded reflections. There were at least an
additional 6 components, and attempts to integrate a multicomponent dataset 
were not particularly successful. The noisy difference map can most likely
be attributed to the fact that there are a number of additional partially
overlapping components contributing to the measured intensities (this is
also apparent in the list of most disagreeable reflections in the SHELXL-2014
output with Iobs larger than Icalc for the top 50 reflections).  Attempts to 
refine the structure in P2(1) instead to P2(1)/m gave massive correlations 
of the ADPs and a more poorly-behaved structure.  New crystallization 
experiments are currently underway in the hope of yielding better quality
single crystals.
;
_vrf_PLAT971_riv1608             
;
PROBLEM: Check Calcd Residual Density  1.77A From      Cl       2.52 eA-3  
RESPONSE: see response to PLAT972 above.
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 Au Cl N3'
_chemical_formula_sum            'C30 H43 Au Cl N3'
_chemical_formula_weight         678.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9505(3)
_cell_length_b                   18.1602(7)
_cell_length_c                   9.8838(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.4098(17)
_cell_angle_gamma                90
_cell_volume                     1505.69(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      72.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    10.146
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4106
_exptl_absorpt_correction_T_max  0.7213
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10578
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.774
_diffrn_reflns_theta_max         73.088
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3026
_reflns_number_gt                2927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.7041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3026
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_restrained_S_all      1.359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.41441(8) 0.2426(6) 0.40748(6) 0.0418(11) Uani 0.5 1 d . . P A -1
Cl Cl 0.1740(4) 0.247(3) 0.2200(4) 0.069(3) Uani 0.5 1 d . . P A -1
N1 N 0.8299(7) 0.3091(4) 0.4914(6) 0.0385(14) Uani 1 1 d . . . . .
N2 N 0.6462(15) 0.2814(6) 0.7088(13) 0.036(3) Uani 0.5 1 d . . P A -1
C1 C 0.7593(12) 0.2500 0.5251(10) 0.036(2) Uani 1 2 d S T P . .
C2 C 0.9418(9) 0.2862(4) 0.4339(7) 0.0435(19) Uani 1 1 d . . . . .
H2 H 1.0071 0.3172 0.4003 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6230(17) 0.2385(19) 0.5800(14) 0.038(8) Uani 0.5 1 d . . P A -1
H3 H 0.6329 0.1861 0.6129 0.045 Uiso 0.5 1 calc R U P A -1
C4 C 0.635(2) 0.239(4) 0.8260(17) 0.078(15) Uani 0.5 1 d . . P A -1
H4A H 0.7260 0.2055 0.8604 0.093 Uiso 0.5 1 calc R U P A -1
H4B H 0.5357 0.2108 0.7938 0.093 Uiso 0.5 1 calc R U P A -1
H4C H 0.6356 0.2722 0.9045 0.093 Uiso 0.5 1 calc R U P A -1
C5 C 0.536(2) 0.3423(9) 0.6834(17) 0.045(4) Uani 0.5 1 d . . P A -1
H5A H 0.5340 0.3688 0.5963 0.054 Uiso 0.5 1 calc R U P A -1
H5B H 0.5707 0.3758 0.7663 0.054 Uiso 0.5 1 calc R U P A -1
H5C H 0.4293 0.3237 0.6703 0.054 Uiso 0.5 1 calc R U P A -1
C11 C 0.8006(10) 0.3855(5) 0.5137(8) 0.0416(18) Uani 1 1 d . . . . .
C12 C 0.7013(10) 0.4255(5) 0.3974(8) 0.0454(19) Uani 1 1 d . . . . .
C13 C 0.6828(12) 0.4997(5) 0.4198(10) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.6144 0.5288 0.3432 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7632(13) 0.5324(6) 0.5532(10) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.7516 0.5837 0.5658 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8593(12) 0.4909(5) 0.6666(9) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.9115 0.5137 0.7574 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8810(10) 0.4161(5) 0.6505(8) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.6180(10) 0.3909(5) 0.2491(8) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.6164 0.3364 0.2631 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4465(12) 0.4161(7) 0.1791(10) 0.071(3) Uani 1 1 d . . . . .
H18A H 0.3992 0.3922 0.0848 0.085 Uiso 1 1 calc R U . . .
H18B H 0.3858 0.4027 0.2410 0.085 Uiso 1 1 calc R U . . .
H18C H 0.4439 0.4696 0.1664 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7119(13) 0.4057(6) 0.1490(9) 0.068(3) Uani 1 1 d . . . . .
H19A H 0.8222 0.3892 0.1956 0.082 Uiso 1 1 calc R U . . .
H19B H 0.6629 0.3789 0.0583 0.082 Uiso 1 1 calc R U . . .
H19C H 0.7107 0.4586 0.1291 0.082 Uiso 1 1 calc R U . . .
C20 C 0.9869(10) 0.3700(5) 0.7760(8) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.9391 0.3196 0.7646 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9944(13) 0.3984(7) 0.9233(9) 0.071(3) Uani 1 1 d . . . . .
H21A H 0.8860 0.4038 0.9247 0.085 Uiso 1 1 calc R U . . .
H21B H 1.0537 0.3633 0.9981 0.085 Uiso 1 1 calc R U . . .
H21C H 1.0484 0.4463 0.9418 0.085 Uiso 1 1 calc R U . . .
C22 C 1.1542(12) 0.3616(6) 0.7735(10) 0.067(3) Uani 1 1 d . . . . .
H22A H 1.2177 0.3316 0.8560 0.081 Uiso 1 1 calc R U . . .
H22B H 1.1498 0.3374 0.6836 0.081 Uiso 1 1 calc R U . . .
H22C H 1.2033 0.4103 0.7793 0.081 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 C3 2.044(15) . ?
Au Cl 2.300(4) . ?
N1 C1 1.345(8) . ?
N1 C2 1.377(9) . ?
N1 C11 1.444(10) . ?
N2 C4 1.42(4) . ?
N2 C5 1.444(17) . ?
N2 C3 1.44(2) . ?
C1 N1 1.345(8) 4_565 ?
C1 C3 1.513(16) . ?
C2 C2 1.317(16) 4_565 ?
C11 C12 1.388(12) . ?
C11 C16 1.405(10) . ?
C12 C13 1.385(12) . ?
C12 C17 1.529(10) . ?
C13 C14 1.396(12) . ?
C14 C15 1.376(14) . ?
C15 C16 1.389(12) . ?
C16 C20 1.521(12) . ?
C17 C18 1.517(13) . ?
C17 C19 1.529(12) . ?
C20 C22 1.514(13) . ?
C20 C21 1.524(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au Cl 177.6(4) . . ?
C1 N1 C2 109.5(7) . . ?
C1 N1 C11 127.1(6) . . ?
C2 N1 C11 123.4(6) . . ?
C4 N2 C5 108.5(19) . . ?
C4 N2 C3 113(3) . . ?
C5 N2 C3 112.3(14) . . ?
N1 C1 N1 105.8(9) . 4_565 ?
N1 C1 C3 134.9(14) . . ?
N1 C1 C3 119.1(14) 4_565 . ?
C2 C2 N1 107.5(4) 4_565 . ?
N2 C3 C1 110.9(16) . . ?
N2 C3 Au 121.7(15) . . ?
C1 C3 Au 108.2(8) . . ?
C12 C11 C16 123.8(8) . . ?
C12 C11 N1 118.3(7) . . ?
C16 C11 N1 117.9(7) . . ?
C13 C12 C11 117.0(8) . . ?
C13 C12 C17 120.5(8) . . ?
C11 C12 C17 122.4(8) . . ?
C12 C13 C14 120.9(9) . . ?
C15 C14 C13 120.4(9) . . ?
C14 C15 C16 121.0(8) . . ?
C15 C16 C11 116.8(8) . . ?
C15 C16 C20 121.1(8) . . ?
C11 C16 C20 122.1(8) . . ?
C18 C17 C12 113.0(8) . . ?
C18 C17 C19 110.4(8) . . ?
C12 C17 C19 110.7(7) . . ?
C22 C20 C16 112.4(7) . . ?
C22 C20 C21 109.6(7) . . ?
C16 C20 C21 113.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N1 1.3(11) . . . 4_565 ?
C11 N1 C1 N1 -177.0(5) . . . 4_565 ?
C2 N1 C1 C3 -174.8(11) . . . . ?
C11 N1 C1 C3 6.9(17) . . . . ?
C1 N1 C2 C2 -0.8(7) . . . 4_565 ?
C11 N1 C2 C2 177.5(6) . . . 4_565 ?
C4 N2 C3 C1 -127.3(19) . . . . ?
C5 N2 C3 C1 109.1(17) . . . . ?
C4 N2 C3 Au 104(2) . . . . ?
C5 N2 C3 Au -20(2) . . . . ?
N1 C1 C3 N2 -53(2) . . . . ?
N1 C1 C3 N2 131.3(18) 4_565 . . . ?
N1 C1 C3 Au 82.9(19) . . . . ?
N1 C1 C3 Au -92.9(17) 4_565 . . . ?
C1 N1 C11 C12 -99.5(10) . . . . ?
C2 N1 C11 C12 82.4(10) . . . . ?
C1 N1 C11 C16 83.7(10) . . . . ?
C2 N1 C11 C16 -94.4(9) . . . . ?
C16 C11 C12 C13 0.3(12) . . . . ?
N1 C11 C12 C13 -176.3(7) . . . . ?
C16 C11 C12 C17 178.9(8) . . . . ?
N1 C11 C12 C17 2.3(11) . . . . ?
C11 C12 C13 C14 1.1(13) . . . . ?
C17 C12 C13 C14 -177.6(8) . . . . ?
C12 C13 C14 C15 -1.9(15) . . . . ?
C13 C14 C15 C16 1.3(15) . . . . ?
C14 C15 C16 C11 0.0(13) . . . . ?
C14 C15 C16 C20 -179.9(8) . . . . ?
C12 C11 C16 C15 -0.8(12) . . . . ?
N1 C11 C16 C15 175.8(7) . . . . ?
C12 C11 C16 C20 179.1(8) . . . . ?
N1 C11 C16 C20 -4.3(11) . . . . ?
C13 C12 C17 C18 -43.2(12) . . . . ?
C11 C12 C17 C18 138.2(9) . . . . ?
C13 C12 C17 C19 81.2(11) . . . . ?
C11 C12 C17 C19 -97.4(10) . . . . ?
C15 C16 C20 C22 -96.0(10) . . . . ?
C11 C16 C20 C22 84.1(10) . . . . ?
C15 C16 C20 C21 29.1(12) . . . . ?
C11 C16 C20 C21 -150.7(8) . . . . ?

_refine_diff_density_max         2.060
_refine_diff_density_min         -4.228
_refine_diff_density_rms         0.138

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

data_riv15fg
_database_code_depnum_ccdc_archive 'CCDC 1448843'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H60 Cl N2 P Pd, C7 H8'
_chemical_formula_sum            'C50 H68 Cl N2 P Pd'
_chemical_formula_weight         869.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3535(3)
_cell_length_b                   12.5649(4)
_cell_length_c                   18.9321(6)
_cell_angle_alpha                72.828(2)
_cell_angle_beta                 78.6634(19)
_cell_angle_gamma                89.231(2)
_cell_volume                     2304.58(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      73.35

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    4.357
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87008
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         73.940
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             8901
_reflns_number_gt                7672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+4.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8901
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.38677(4) 0.30773(3) 0.31458(2) 0.03446(12) Uani 1 1 d . . . . .
Cl Cl 0.54499(12) 0.26350(11) 0.22077(7) 0.0437(3) Uani 1 1 d . . . . .
P P 0.30160(11) 0.46700(9) 0.24621(6) 0.0278(2) Uani 1 1 d . . . . .
N1 N -0.0895(4) 0.3929(3) 0.2642(2) 0.0303(8) Uani 1 1 d . . . . .
N2 N -0.0119(4) 0.5556(3) 0.1856(2) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.0206(4) 0.4669(4) 0.2419(2) 0.0278(9) Uani 1 1 d . . . . .
C2 C -0.1852(5) 0.4350(4) 0.2232(3) 0.0353(10) Uani 1 1 d . . . . .
H2 H -0.2689 0.4003 0.2284 0.042 Uiso 1 1 calc R U . . .
C3 C -0.1380(5) 0.5340(4) 0.1750(3) 0.0366(11) Uani 1 1 d . . . . .
H3 H -0.1826 0.5817 0.1394 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1293(4) 0.4412(4) 0.2753(2) 0.0299(9) Uani 1 1 d . . . . .
H4 H 0.1048 0.3990 0.3270 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3365(5) 0.4990(4) 0.1424(3) 0.0361(10) Uani 1 1 d . . . . .
H5 H 0.2808 0.5622 0.1225 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2953(6) 0.4003(4) 0.1190(3) 0.0412(11) Uani 1 1 d . . . . .
H6A H 0.2033 0.3768 0.1433 0.049 Uiso 1 1 calc R U . . .
H6B H 0.3040 0.4224 0.0640 0.049 Uiso 1 1 calc R U . . .
H6C H 0.3520 0.3382 0.1346 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4802(6) 0.5366(5) 0.1048(3) 0.0489(14) Uani 1 1 d . . . . .
H7A H 0.5058 0.6000 0.1201 0.059 Uiso 1 1 calc R U . . .
H7B H 0.5374 0.4749 0.1203 0.059 Uiso 1 1 calc R U . . .
H7C H 0.4894 0.5591 0.0498 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3530(5) 0.5966(4) 0.2642(3) 0.0393(11) Uani 1 1 d . . . . .
H8 H 0.3229 0.6625 0.2277 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2868(6) 0.5937(5) 0.3441(4) 0.0536(15) Uani 1 1 d . . . . .
H9A H 0.1910 0.5853 0.3500 0.064 Uiso 1 1 calc R U . . .
H9B H 0.3176 0.5306 0.3804 0.064 Uiso 1 1 calc R U . . .
H9C H 0.3093 0.6633 0.3532 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5003(6) 0.6095(6) 0.2562(4) 0.0571(16) Uani 1 1 d . . . . .
H10A H 0.5441 0.6115 0.2050 0.068 Uiso 1 1 calc R U . . .
H10B H 0.5220 0.6791 0.2656 0.068 Uiso 1 1 calc R U . . .
H10C H 0.5304 0.5463 0.2928 0.068 Uiso 1 1 calc R U . . .
C11 C -0.1042(5) 0.2937(4) 0.3279(3) 0.0339(10) Uani 1 1 d . . . . .
C12 C -0.0595(5) 0.1938(4) 0.3156(3) 0.0390(11) Uani 1 1 d . . . . .
C13 C -0.0692(6) 0.1007(4) 0.3798(4) 0.0501(14) Uani 1 1 d . . . . .
H13 H -0.0399 0.0311 0.3741 0.060 Uiso 1 1 calc R U . . .
C14 C -0.1204(7) 0.1084(5) 0.4508(4) 0.0561(16) Uani 1 1 d . . . . .
H14 H -0.1237 0.0446 0.4934 0.067 Uiso 1 1 calc R U . . .
C15 C -0.1668(7) 0.2069(5) 0.4611(3) 0.0537(15) Uani 1 1 d . . . . .
H15 H -0.2054 0.2100 0.5102 0.064 Uiso 1 1 calc R U . . .
C16 C -0.1573(5) 0.3032(4) 0.3988(3) 0.0396(11) Uani 1 1 d . . . . .
C17 C -0.0080(6) 0.1825(4) 0.2381(3) 0.0435(12) Uani 1 1 d . . . . .
H17 H 0.0035 0.2593 0.2016 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1260(6) 0.1303(5) 0.2314(4) 0.0543(15) Uani 1 1 d . . . . .
H18A H 0.1550 0.1248 0.1802 0.065 Uiso 1 1 calc R U . . .
H18B H 0.1905 0.1768 0.2420 0.065 Uiso 1 1 calc R U . . .
H18C H 0.1187 0.0556 0.2678 0.065 Uiso 1 1 calc R U . . .
C19 C -0.1097(6) 0.1176(5) 0.2162(4) 0.0523(14) Uani 1 1 d . . . . .
H19A H -0.0754 0.1107 0.1658 0.063 Uiso 1 1 calc R U . . .
H19B H -0.1271 0.0432 0.2528 0.063 Uiso 1 1 calc R U . . .
H19C H -0.1917 0.1575 0.2160 0.063 Uiso 1 1 calc R U . . .
C20 C -0.2051(6) 0.4117(4) 0.4115(3) 0.0433(12) Uani 1 1 d . . . . .
H20 H -0.1902 0.4695 0.3611 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1245(7) 0.4500(5) 0.4600(3) 0.0551(15) Uani 1 1 d . . . . .
H21A H -0.1572 0.5203 0.4674 0.066 Uiso 1 1 calc R U . . .
H21B H -0.1330 0.3931 0.5091 0.066 Uiso 1 1 calc R U . . .
H21C H -0.0315 0.4613 0.4344 0.066 Uiso 1 1 calc R U . . .
C22 C -0.3532(7) 0.4044(6) 0.4450(4) 0.0648(18) Uani 1 1 d . . . . .
H22A H -0.3799 0.4761 0.4523 0.078 Uiso 1 1 calc R U . . .
H22B H -0.4023 0.3864 0.4104 0.078 Uiso 1 1 calc R U . . .
H22C H -0.3719 0.3460 0.4937 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0499(4) 0.6669(4) 0.1547(3) 0.0327(10) Uani 1 1 d . . . . .
C32 C 0.1041(5) 0.7044(4) 0.0771(3) 0.0405(11) Uani 1 1 d . . . . .
C33 C 0.1532(6) 0.8150(5) 0.0469(4) 0.0526(15) Uani 1 1 d . . . . .
H33 H 0.1892 0.8434 -0.0056 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1502(6) 0.8828(5) 0.0915(4) 0.0583(17) Uani 1 1 d . . . . .
H34 H 0.1871 0.9569 0.0700 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0945(6) 0.8460(4) 0.1672(4) 0.0493(14) Uani 1 1 d . . . . .
H35 H 0.0925 0.8952 0.1971 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0406(5) 0.7366(4) 0.2011(3) 0.0379(11) Uani 1 1 d . . . . .
C37 C 0.1077(6) 0.6325(5) 0.0250(3) 0.0497(14) Uani 1 1 d . . . . .
H37 H 0.0957 0.5528 0.0568 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2386(7) 0.6464(6) -0.0317(3) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.2357 0.5984 -0.0638 0.080 Uiso 1 1 calc R U . . .
H38B H 0.2531 0.7244 -0.0631 0.080 Uiso 1 1 calc R U . . .
H38C H 0.3108 0.6255 -0.0045 0.080 Uiso 1 1 calc R U . . .
C39 C -0.0041(7) 0.6579(6) -0.0192(4) 0.0637(18) Uani 1 1 d . . . . .
H39A H 0.0011 0.6101 -0.0522 0.076 Uiso 1 1 calc R U . . .
H39B H -0.0893 0.6434 0.0163 0.076 Uiso 1 1 calc R U . . .
H39C H 0.0045 0.7363 -0.0498 0.076 Uiso 1 1 calc R U . . .
C40 C -0.0313(6) 0.7002(4) 0.2832(3) 0.0434(12) Uani 1 1 d . . . . .
H40 H -0.0121 0.6205 0.3057 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0111(8) 0.7674(5) 0.3312(4) 0.0611(17) Uani 1 1 d . . . . .
H41A H 0.1066 0.7643 0.3279 0.073 Uiso 1 1 calc R U . . .
H41B H -0.0121 0.8451 0.3124 0.073 Uiso 1 1 calc R U . . .
H41C H -0.0342 0.7357 0.3839 0.073 Uiso 1 1 calc R U . . .
C42 C -0.1797(6) 0.7064(5) 0.2893(4) 0.0558(15) Uani 1 1 d . . . . .
H42A H -0.2238 0.6826 0.3426 0.067 Uiso 1 1 calc R U . . .
H42B H -0.2012 0.7832 0.2657 0.067 Uiso 1 1 calc R U . . .
H42C H -0.2099 0.6572 0.2635 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2765(6) 0.3046(5) 0.4218(3) 0.0515(14) Uani 1 1 d . . . . .
H51A H 0.3239 0.3307 0.4547 0.062 Uiso 1 1 calc R U . . .
H51B H 0.1855 0.3303 0.4234 0.062 Uiso 1 1 calc R U . . .
C52 C 0.2949(6) 0.1932(5) 0.4207(3) 0.0472(13) Uani 1 1 d . . . . .
H52 H 0.2172 0.1447 0.4235 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4199(6) 0.1553(4) 0.4075(3) 0.0493(13) Uani 1 1 d . . . . .
H53 H 0.4764 0.1730 0.4402 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4525(5) 0.0500(4) 0.3911(3) 0.0399(11) Uani 1 1 d . . . . .
C55 C 0.3696(7) -0.0053(5) 0.3633(4) 0.0563(15) Uani 1 1 d . . . . .
H55 H 0.2879 0.0250 0.3538 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4052(8) -0.1041(6) 0.3492(4) 0.0676(19) Uani 1 1 d . . . . .
H56 H 0.3474 -0.1411 0.3299 0.081 Uiso 1 1 calc R U . . .
C57 C 0.5218(8) -0.1503(5) 0.3623(4) 0.0624(18) Uani 1 1 d . . . . .
H57 H 0.5428 -0.2200 0.3539 0.075 Uiso 1 1 calc R U . . .
C58 C 0.6091(8) -0.0954(6) 0.3879(4) 0.0653(18) Uani 1 1 d . . . . .
H58 H 0.6918 -0.1253 0.3955 0.078 Uiso 1 1 calc R U . . .
C59 C 0.5728(6) 0.0061(5) 0.4025(4) 0.0530(14) Uani 1 1 d . . . . .
H59 H 0.6315 0.0446 0.4203 0.064 Uiso 1 1 calc R U . . .
C1S C 0.4508(11) 0.0427(9) -0.1212(6) 0.095(3) Uani 1 1 d . . . . .
C2S C 0.4631(9) 0.1095(8) -0.0770(6) 0.095(3) Uani 1 1 d . . . . .
H2S H 0.5443 0.1187 -0.0627 0.114 Uiso 1 1 calc R U . . .
C3S C 0.3409(12) 0.1682(8) -0.0519(7) 0.128(5) Uani 1 1 d . . . . .
H3S H 0.3409 0.2179 -0.0226 0.153 Uiso 1 1 calc R U . . .
C4S C 0.2296(9) 0.1429(7) -0.0756(6) 0.086(3) Uani 1 1 d . . . . .
H4S H 0.1481 0.1748 -0.0622 0.103 Uiso 1 1 calc R U . . .
C5S C 0.2390(11) 0.0724(8) -0.1178(7) 0.112(4) Uani 1 1 d . . . . .
H5S H 0.1591 0.0564 -0.1310 0.134 Uiso 1 1 calc R U . . .
C6S C 0.3463(11) 0.0207(9) -0.1444(6) 0.103(3) Uani 1 1 d . . . . .
H6S H 0.3451 -0.0256 -0.1759 0.124 Uiso 1 1 calc R U . . .
C7S C 0.5726(16) -0.0173(16) -0.1464(9) 0.196(8) Uani 1 1 d . . . . .
H7SA H 0.6033 -0.0637 -0.1020 0.236 Uiso 1 1 calc R U . . .
H7SB H 0.6426 0.0379 -0.1779 0.236 Uiso 1 1 calc R U . . .
H7SC H 0.5499 -0.0645 -0.1756 0.236 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
Pd C51 2.113(6) . ?
Pd C52 2.143(5) . ?
Pd C53 2.261(5) . ?
Pd P 2.3086(12) . ?
Pd Cl 2.3582(12) . ?
P C4 1.765(4) . ?
P C5 1.847(5) . ?
P C8 1.863(5) . ?
N1 C2 1.382(6) . ?
N1 C1 1.397(5) . ?
N1 C11 1.441(5) . ?
N2 C1 1.386(6) . ?
N2 C3 1.401(6) . ?
N2 C31 1.450(5) . ?
C1 C4 1.386(6) . ?
C2 C3 1.338(7) . ?
C5 C6 1.527(7) . ?
C5 C7 1.533(7) . ?
C8 C10 1.509(8) . ?
C8 C9 1.523(7) . ?
C11 C16 1.386(7) . ?
C11 C12 1.400(7) . ?
C12 C13 1.405(7) . ?
C12 C17 1.506(8) . ?
C13 C14 1.376(9) . ?
C14 C15 1.376(9) . ?
C15 C16 1.406(7) . ?
C16 C20 1.514(8) . ?
C17 C18 1.525(8) . ?
C17 C19 1.529(8) . ?
C20 C21 1.531(8) . ?
C20 C22 1.532(8) . ?
C31 C36 1.401(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.397(7) . ?
C32 C37 1.517(8) . ?
C33 C34 1.362(10) . ?
C34 C35 1.376(9) . ?
C35 C36 1.404(7) . ?
C36 C40 1.522(8) . ?
C37 C38 1.530(8) . ?
C37 C39 1.535(9) . ?
C40 C42 1.521(8) . ?
C40 C41 1.533(8) . ?
C51 C52 1.416(8) . ?
C52 C53 1.375(8) . ?
C53 C54 1.467(7) . ?
C54 C55 1.380(8) . ?
C54 C59 1.385(8) . ?
C55 C56 1.376(9) . ?
C56 C57 1.368(10) . ?
C57 C58 1.384(10) . ?
C58 C59 1.413(9) . ?
C1S C6S 1.307(13) . ?
C1S C2S 1.371(13) . ?
C1S C7S 1.528(16) . ?
C2S C3S 1.522(15) . ?
C3S C4S 1.388(14) . ?
C4S C5S 1.349(15) . ?
C5S C6S 1.365(15) . ?

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
C51 Pd C52 38.9(2) . . ?
C51 Pd C53 67.1(2) . . ?
C52 Pd C53 36.3(2) . . ?
C51 Pd P 96.78(16) . . ?
C52 Pd P 127.63(16) . . ?
C53 Pd P 163.39(17) . . ?
C51 Pd Cl 160.74(16) . . ?
C52 Pd Cl 125.68(15) . . ?
C53 Pd Cl 94.09(17) . . ?
P Pd Cl 102.23(4) . . ?
C4 P C5 105.8(2) . . ?
C4 P C8 110.7(2) . . ?
C5 P C8 105.1(2) . . ?
C4 P Pd 103.85(15) . . ?
C5 P Pd 117.51(16) . . ?
C8 P Pd 113.69(18) . . ?
C2 N1 C1 110.8(4) . . ?
C2 N1 C11 125.9(4) . . ?
C1 N1 C11 122.9(4) . . ?
C1 N2 C3 109.2(4) . . ?
C1 N2 C31 128.2(4) . . ?
C3 N2 C31 120.7(4) . . ?
C4 C1 N2 135.2(4) . . ?
C4 C1 N1 120.6(4) . . ?
N2 C1 N1 104.2(4) . . ?
C3 C2 N1 107.2(4) . . ?
C2 C3 N2 108.7(4) . . ?
C1 C4 P 136.1(3) . . ?
C6 C5 C7 110.1(4) . . ?
C6 C5 P 111.0(3) . . ?
C7 C5 P 114.1(4) . . ?
C10 C8 C9 108.7(5) . . ?
C10 C8 P 112.8(4) . . ?
C9 C8 P 108.7(3) . . ?
C16 C11 C12 123.4(4) . . ?
C16 C11 N1 118.1(4) . . ?
C12 C11 N1 118.5(4) . . ?
C11 C12 C13 116.5(5) . . ?
C11 C12 C17 123.2(4) . . ?
C13 C12 C17 120.3(5) . . ?
C14 C13 C12 121.2(5) . . ?
C15 C14 C13 121.0(5) . . ?
C14 C15 C16 120.1(6) . . ?
C11 C16 C15 117.8(5) . . ?
C11 C16 C20 122.9(4) . . ?
C15 C16 C20 119.3(5) . . ?
C12 C17 C18 112.7(5) . . ?
C12 C17 C19 110.0(5) . . ?
C18 C17 C19 111.5(5) . . ?
C16 C20 C21 111.0(5) . . ?
C16 C20 C22 112.1(5) . . ?
C21 C20 C22 111.5(5) . . ?
C36 C31 C32 122.6(5) . . ?
C36 C31 N2 119.1(4) . . ?
C32 C31 N2 118.0(4) . . ?
C33 C32 C31 117.4(5) . . ?
C33 C32 C37 119.2(5) . . ?
C31 C32 C37 123.4(5) . . ?
C34 C33 C32 121.0(6) . . ?
C33 C34 C35 121.2(5) . . ?
C34 C35 C36 120.9(6) . . ?
C31 C36 C35 116.9(5) . . ?
C31 C36 C40 122.8(4) . . ?
C35 C36 C40 120.2(5) . . ?
C32 C37 C38 112.8(6) . . ?
C32 C37 C39 111.6(5) . . ?
C38 C37 C39 108.2(5) . . ?
C42 C40 C36 111.0(5) . . ?
C42 C40 C41 108.4(5) . . ?
C36 C40 C41 114.2(5) . . ?
C52 C51 Pd 71.7(3) . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 Pd 76.6(3) . . ?
C51 C52 Pd 69.4(3) . . ?
C52 C53 C54 125.3(6) . . ?
C52 C53 Pd 67.2(3) . . ?
C54 C53 Pd 120.3(4) . . ?
C55 C54 C59 119.0(6) . . ?
C55 C54 C53 122.6(5) . . ?
C59 C54 C53 118.3(5) . . ?
C56 C55 C54 120.1(7) . . ?
C57 C56 C55 121.6(7) . . ?
C56 C57 C58 119.8(6) . . ?
C57 C58 C59 118.6(6) . . ?
C54 C59 C58 120.7(6) . . ?
C6S C1S C2S 128.5(12) . . ?
C6S C1S C7S 114.0(12) . . ?
C2S C1S C7S 117.5(10) . . ?
C1S C2S C3S 117.0(10) . . ?
C4S C3S C2S 114.3(12) . . ?
C5S C4S C3S 118.9(11) . . ?
C4S C5S C6S 129.6(12) . . ?
C1S C6S C5S 111.7(12) . . ?

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
C51 Pd P C4 -51.4(2) . . . . ?
C52 Pd P C4 -25.4(3) . . . . ?
C53 Pd P C4 -37.5(5) . . . . ?
Cl Pd P C4 131.64(16) . . . . ?
C51 Pd P C5 -167.8(3) . . . . ?
C52 Pd P C5 -141.8(3) . . . . ?
C53 Pd P C5 -153.9(5) . . . . ?
Cl Pd P C5 15.25(19) . . . . ?
C51 Pd P C8 68.9(3) . . . . ?
C52 Pd P C8 94.9(3) . . . . ?
C53 Pd P C8 82.8(5) . . . . ?
Cl Pd P C8 -108.04(18) . . . . ?
C3 N2 C1 C4 179.2(5) . . . . ?
C31 N2 C1 C4 -16.9(8) . . . . ?
C3 N2 C1 N1 -0.1(5) . . . . ?
C31 N2 C1 N1 163.7(4) . . . . ?
C2 N1 C1 C4 -179.6(4) . . . . ?
C11 N1 C1 C4 7.6(7) . . . . ?
C2 N1 C1 N2 -0.2(5) . . . . ?
C11 N1 C1 N2 -173.0(4) . . . . ?
C1 N1 C2 C3 0.4(6) . . . . ?
C11 N1 C2 C3 173.0(5) . . . . ?
N1 C2 C3 N2 -0.5(6) . . . . ?
C1 N2 C3 C2 0.4(6) . . . . ?
C31 N2 C3 C2 -164.9(4) . . . . ?
N2 C1 C4 P -32.7(9) . . . . ?
N1 C1 C4 P 146.6(4) . . . . ?
C5 P C4 C1 -21.0(6) . . . . ?
C8 P C4 C1 92.3(5) . . . . ?
Pd P C4 C1 -145.4(5) . . . . ?
C4 P C5 C6 -61.3(4) . . . . ?
C8 P C5 C6 -178.4(4) . . . . ?
Pd P C5 C6 54.0(4) . . . . ?
C4 P C5 C7 173.7(4) . . . . ?
C8 P C5 C7 56.6(4) . . . . ?
Pd P C5 C7 -71.0(4) . . . . ?
C4 P C8 C10 167.7(4) . . . . ?
C5 P C8 C10 -78.6(4) . . . . ?
Pd P C8 C10 51.3(4) . . . . ?
C4 P C8 C9 47.1(5) . . . . ?
C5 P C8 C9 160.9(4) . . . . ?
Pd P C8 C9 -69.3(4) . . . . ?
C2 N1 C11 C16 -86.0(6) . . . . ?
C1 N1 C11 C16 85.7(6) . . . . ?
C2 N1 C11 C12 96.5(6) . . . . ?
C1 N1 C11 C12 -91.8(6) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
N1 C11 C12 C13 176.7(4) . . . . ?
C16 C11 C12 C17 176.9(5) . . . . ?
N1 C11 C12 C17 -5.7(7) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C17 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C15 1.7(9) . . . . ?
C13 C14 C15 C16 -2.8(10) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
N1 C11 C16 C15 -177.7(5) . . . . ?
C12 C11 C16 C20 179.9(5) . . . . ?
N1 C11 C16 C20 2.5(7) . . . . ?
C14 C15 C16 C11 2.0(9) . . . . ?
C14 C15 C16 C20 -178.1(6) . . . . ?
C11 C12 C17 C18 128.8(5) . . . . ?
C13 C12 C17 C18 -53.6(7) . . . . ?
C11 C12 C17 C19 -106.0(6) . . . . ?
C13 C12 C17 C19 71.5(6) . . . . ?
C11 C16 C20 C21 -117.1(6) . . . . ?
C15 C16 C20 C21 63.1(7) . . . . ?
C11 C16 C20 C22 117.4(6) . . . . ?
C15 C16 C20 C22 -62.4(7) . . . . ?
C1 N2 C31 C36 -66.0(6) . . . . ?
C3 N2 C31 C36 96.2(6) . . . . ?
C1 N2 C31 C32 120.9(5) . . . . ?
C3 N2 C31 C32 -76.9(6) . . . . ?
C36 C31 C32 C33 1.8(8) . . . . ?
N2 C31 C32 C33 174.7(5) . . . . ?
C36 C31 C32 C37 -176.2(5) . . . . ?
N2 C31 C32 C37 -3.4(7) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C37 C32 C33 C34 179.1(6) . . . . ?
C32 C33 C34 C35 -2.3(10) . . . . ?
C33 C34 C35 C36 0.9(10) . . . . ?
C32 C31 C36 C35 -3.2(7) . . . . ?
N2 C31 C36 C35 -176.0(5) . . . . ?
C32 C31 C36 C40 173.2(5) . . . . ?
N2 C31 C36 C40 0.4(7) . . . . ?
C34 C35 C36 C31 1.8(8) . . . . ?
C34 C35 C36 C40 -174.6(5) . . . . ?
C33 C32 C37 C38 43.6(7) . . . . ?
C31 C32 C37 C38 -138.4(5) . . . . ?
C33 C32 C37 C39 -78.5(7) . . . . ?
C31 C32 C37 C39 99.5(6) . . . . ?
C31 C36 C40 C42 -78.6(6) . . . . ?
C35 C36 C40 C42 97.7(6) . . . . ?
C31 C36 C40 C41 158.6(5) . . . . ?
C35 C36 C40 C41 -25.2(7) . . . . ?
C53 Pd C51 C52 -29.4(4) . . . . ?
P Pd C51 C52 146.4(3) . . . . ?
Cl Pd C51 C52 -42.7(8) . . . . ?
Pd C51 C52 C53 59.5(5) . . . . ?
C51 Pd C52 C53 -130.2(6) . . . . ?
P Pd C52 C53 -174.2(3) . . . . ?
Cl Pd C52 C53 33.9(4) . . . . ?
C53 Pd C52 C51 130.2(6) . . . . ?
P Pd C52 C51 -44.0(4) . . . . ?
Cl Pd C52 C51 164.0(3) . . . . ?
C51 C52 C53 C54 -167.9(5) . . . . ?
Pd C52 C53 C54 -111.9(5) . . . . ?
C51 C52 C53 Pd -56.0(5) . . . . ?
C51 Pd C53 C52 31.4(4) . . . . ?
P Pd C53 C52 16.4(8) . . . . ?
Cl Pd C53 C52 -153.0(4) . . . . ?
C51 Pd C53 C54 150.1(5) . . . . ?
C52 Pd C53 C54 118.7(6) . . . . ?
P Pd C53 C54 135.1(4) . . . . ?
Cl Pd C53 C54 -34.3(5) . . . . ?
C52 C53 C54 C55 21.6(9) . . . . ?
Pd C53 C54 C55 -60.5(7) . . . . ?
C52 C53 C54 C59 -159.9(6) . . . . ?
Pd C53 C54 C59 118.0(5) . . . . ?
C59 C54 C55 C56 1.8(9) . . . . ?
C53 C54 C55 C56 -179.7(6) . . . . ?
C54 C55 C56 C57 0.2(11) . . . . ?
C55 C56 C57 C58 -2.3(11) . . . . ?
C56 C57 C58 C59 2.3(11) . . . . ?
C55 C54 C59 C58 -1.7(9) . . . . ?
C53 C54 C59 C58 179.7(6) . . . . ?
C57 C58 C59 C54 -0.3(10) . . . . ?
C6S C1S C2S C3S -1.1(17) . . . . ?
C7S C1S C2S C3S -179.6(11) . . . . ?
C1S C2S C3S C4S 2.0(13) . . . . ?
C2S C3S C4S C5S -0.8(12) . . . . ?
C3S C4S C5S C6S -1.9(16) . . . . ?
C2S C1S C6S C5S -1.2(16) . . . . ?
C7S C1S C6S C5S 177.4(11) . . . . ?
C4S C5S C6S C1S 2.9(16) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_riv15k1
_database_code_depnum_ccdc_archive 'CCDC 1448844'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C48 H51 Au F6 N2 P'
_chemical_formula_sum            'C80 H63 Au B F30 N2 P'
_chemical_formula_weight         1861.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.0570(4)
_cell_length_b                   25.1328(6)
_cell_length_c                   22.7564(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.1003(18)
_cell_angle_gamma                90
_cell_volume                     7861.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9390
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      73.53

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    4.750
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3454
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55754
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.652
_diffrn_reflns_theta_max         74.210
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             15446
_reflns_number_gt                12419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+6.0664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15446
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.33538(2) 0.41874(2) 0.37091(2) 0.03028(6) Uani 1 1 d . . . . .
P P 0.38454(6) 0.34982(3) 0.31930(4) 0.02656(18) Uani 1 1 d . . . . .
F1A F 0.4356(11) 0.5777(5) 0.5521(6) 0.101(6) Uani 0.5 1 d . . P A 1
F2A F 0.3437(11) 0.6420(6) 0.5275(9) 0.122(8) Uani 0.5 1 d . . P A 1
F3A F 0.4409(11) 0.6228(6) 0.4771(6) 0.094(5) Uani 0.5 1 d . . P A 1
F1B F 0.3953(14) 0.5937(6) 0.5661(5) 0.111(7) Uani 0.5 1 d . . P A 2
F2B F 0.3629(16) 0.6506(4) 0.5004(9) 0.136(9) Uani 0.5 1 d . . P A 2
F3B F 0.4777(8) 0.5984(8) 0.5011(8) 0.123(7) Uani 0.5 1 d . . P A 2
F4 F 0.0254(2) 0.60530(13) 0.41715(18) 0.0762(10) Uani 1 1 d . . . . .
F5 F 0.0024(2) 0.54327(15) 0.35230(16) 0.0710(9) Uani 1 1 d . . . . .
F6 F -0.0002(2) 0.52621(15) 0.44405(17) 0.0781(11) Uani 1 1 d . . . . .
N1 N 0.1353(2) 0.30837(11) 0.33452(15) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.1229(2) 0.34934(11) 0.24938(14) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.1835(3) 0.32103(13) 0.29143(17) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.0423(3) 0.32924(15) 0.3189(2) 0.0360(9) Uani 1 1 d . . . . .
H2A H -0.0073 0.3262 0.3414 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0350(3) 0.35454(16) 0.2662(2) 0.0393(9) Uani 1 1 d . . . . .
H3A H -0.0207 0.3727 0.2445 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2832(2) 0.30323(13) 0.28839(17) 0.0273(7) Uani 1 1 d . . . . .
H4A H 0.2846 0.2962 0.2458 0.033 Uiso 1 1 calc R U . . .
H4B H 0.2960 0.2690 0.3102 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1715(3) 0.27344(14) 0.38510(19) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.1790(3) 0.21951(15) 0.3728(2) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.2163(3) 0.18701(17) 0.4222(3) 0.0507(12) Uani 1 1 d . . . . .
H13 H 0.2248 0.1500 0.4162 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2411(4) 0.2078(2) 0.4795(3) 0.0602(14) Uani 1 1 d . . . . .
H14 H 0.2672 0.1850 0.5123 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2287(4) 0.2605(2) 0.4899(2) 0.0513(11) Uani 1 1 d . . . . .
H15 H 0.2435 0.2734 0.5300 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1946(3) 0.29580(17) 0.4430(2) 0.0390(9) Uani 1 1 d . . . . .
C17 C 0.1439(3) 0.19600(15) 0.3105(2) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.1541 0.2236 0.2809 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1996(5) 0.1464(2) 0.2986(3) 0.0700(17) Uani 1 1 d . . . . .
H18A H 0.1732 0.1335 0.2578 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2686 0.1553 0.3025 0.105 Uiso 1 1 calc R U . . .
H18C H 0.1928 0.1187 0.3277 0.105 Uiso 1 1 calc R U . . .
C19 C 0.0344(4) 0.1848(2) 0.2992(3) 0.0573(13) Uani 1 1 d . . . . .
H19A H 0.0127 0.1696 0.2589 0.086 Uiso 1 1 calc R U . . .
H19B H 0.0211 0.1595 0.3293 0.086 Uiso 1 1 calc R U . . .
H19C H -0.0006 0.2180 0.3022 0.086 Uiso 1 1 calc R U . . .
C20 C 0.1803(4) 0.35410(18) 0.4565(2) 0.0470(11) Uani 1 1 d . . . . .
H20 H 0.1787 0.3746 0.4187 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2624(5) 0.3765(2) 0.5043(2) 0.0708(17) Uani 1 1 d . . . . .
H21A H 0.2495 0.4141 0.5112 0.106 Uiso 1 1 calc R U . . .
H21B H 0.2669 0.3566 0.5417 0.106 Uiso 1 1 calc R U . . .
H21C H 0.3239 0.3734 0.4907 0.106 Uiso 1 1 calc R U . . .
C22 C 0.0820(5) 0.3626(2) 0.4748(3) 0.0690(16) Uani 1 1 d . . . . .
H22A H 0.0296 0.3479 0.4437 0.103 Uiso 1 1 calc R U . . .
H22B H 0.0826 0.3444 0.5131 0.103 Uiso 1 1 calc R U . . .
H22C H 0.0711 0.4007 0.4794 0.103 Uiso 1 1 calc R U . . .
C31 C 0.1438(3) 0.36540(16) 0.19179(19) 0.0347(8) Uani 1 1 d . . . . .
C32 C 0.1318(3) 0.32692(18) 0.1465(2) 0.0434(10) Uani 1 1 d . . . . .
C33 C 0.1556(4) 0.3430(2) 0.0921(2) 0.0590(13) Uani 1 1 d . . . . .
H33 H 0.1492 0.3184 0.0598 0.071 Uiso 1 1 calc R U . . .
C34 C 0.1878(4) 0.3933(3) 0.0853(3) 0.0644(15) Uani 1 1 d . . . . .
H34 H 0.2053 0.4028 0.0486 0.077 Uiso 1 1 calc R U . . .
C35 C 0.1956(4) 0.4309(2) 0.1301(2) 0.0534(12) Uani 1 1 d . . . . .
H35 H 0.2159 0.4660 0.1232 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1738(3) 0.41791(16) 0.1858(2) 0.0406(9) Uani 1 1 d . . . . .
C37 C 0.0911(4) 0.27159(18) 0.1524(2) 0.0507(12) Uani 1 1 d . . . . .
H37 H 0.0873 0.2662 0.1953 0.061 Uiso 1 1 calc R U . . .
C38 C 0.1569(4) 0.2290(3) 0.1357(4) 0.097(3) Uani 1 1 d . . . . .
H38A H 0.2226 0.2331 0.1604 0.145 Uiso 1 1 calc R U . . .
H38B H 0.1315 0.1938 0.1428 0.145 Uiso 1 1 calc R U . . .
H38C H 0.1594 0.2326 0.0932 0.145 Uiso 1 1 calc R U . . .
C39 C -0.0100(4) 0.2652(2) 0.1143(3) 0.0639(15) Uani 1 1 d . . . . .
H39A H -0.0526 0.2928 0.1250 0.096 Uiso 1 1 calc R U . . .
H39B H -0.0075 0.2688 0.0717 0.096 Uiso 1 1 calc R U . . .
H39C H -0.0355 0.2300 0.1213 0.096 Uiso 1 1 calc R U . . .
C40 C 0.1812(3) 0.45879(17) 0.2355(2) 0.0442(10) Uani 1 1 d . . . . .
H40 H 0.1952 0.4393 0.2746 0.053 Uiso 1 1 calc R U . . .
C41 C 0.2634(4) 0.4989(2) 0.2366(3) 0.0653(15) Uani 1 1 d . . . . .
H41A H 0.2646 0.5243 0.2695 0.098 Uiso 1 1 calc R U . . .
H41B H 0.3257 0.4801 0.2428 0.098 Uiso 1 1 calc R U . . .
H41C H 0.2526 0.5181 0.1983 0.098 Uiso 1 1 calc R U . . .
C42 C 0.0836(4) 0.4882(2) 0.2310(3) 0.0593(13) Uani 1 1 d . . . . .
H42A H 0.0899 0.5144 0.2634 0.089 Uiso 1 1 calc R U . . .
H42B H 0.0661 0.5064 0.1921 0.089 Uiso 1 1 calc R U . . .
H42C H 0.0326 0.4625 0.2346 0.089 Uiso 1 1 calc R U . . .
C51 C 0.4749(3) 0.30312(14) 0.35972(18) 0.0307(8) Uani 1 1 d . . . . .
C52 C 0.4520(3) 0.27500(17) 0.4069(2) 0.0403(9) Uani 1 1 d . . . . .
H52 H 0.3918 0.2811 0.4185 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5171(4) 0.23761(19) 0.4376(2) 0.0490(11) Uani 1 1 d . . . . .
H53 H 0.5005 0.2174 0.4693 0.059 Uiso 1 1 calc R U . . .
C54 C 0.6052(3) 0.22999(18) 0.4221(2) 0.0475(11) Uani 1 1 d . . . . .
H54 H 0.6498 0.2047 0.4432 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6292(3) 0.25891(19) 0.3760(2) 0.0510(12) Uani 1 1 d . . . . .
H55 H 0.6908 0.2540 0.3659 0.061 Uiso 1 1 calc R U . . .
C56 C 0.5639(3) 0.29509(17) 0.3443(2) 0.0408(9) Uani 1 1 d . . . . .
H56 H 0.5802 0.3145 0.3119 0.049 Uiso 1 1 calc R U . . .
C61 C 0.4340(3) 0.37206(13) 0.25597(19) 0.0313(8) Uani 1 1 d . . . . .
C62 C 0.4153(3) 0.34896(17) 0.1995(2) 0.0425(10) Uani 1 1 d . . . . .
H62 H 0.3698 0.3206 0.1907 0.051 Uiso 1 1 calc R U . . .
C63 C 0.4626(4) 0.3671(2) 0.1562(2) 0.0517(12) Uani 1 1 d . . . . .
H63 H 0.4483 0.3515 0.1173 0.062 Uiso 1 1 calc R U . . .
C64 C 0.5302(4) 0.40735(19) 0.1683(2) 0.0508(12) Uani 1 1 d . . . . .
H64 H 0.5633 0.4190 0.1382 0.061 Uiso 1 1 calc R U . . .
C65 C 0.5495(4) 0.4305(2) 0.2243(3) 0.0571(13) Uani 1 1 d . . . . .
H65 H 0.5958 0.4585 0.2330 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5020(4) 0.41339(17) 0.2678(2) 0.0466(11) Uani 1 1 d . . . . .
H66 H 0.5154 0.4298 0.3063 0.056 Uiso 1 1 calc R U . . .
C71 C 0.2849(3) 0.48422(13) 0.41033(18) 0.0312(8) Uani 1 1 d . . . . .
C72 C 0.3487(3) 0.51919(14) 0.44616(19) 0.0332(8) Uani 1 1 d . . . . .
H72 H 0.4165 0.5117 0.4548 0.040 Uiso 1 1 calc R U . . .
C73 C 0.3151(3) 0.56485(16) 0.4694(2) 0.0383(9) Uani 1 1 d . . . . .
C74 C 0.2165(3) 0.57709(15) 0.4572(2) 0.0396(9) Uani 1 1 d . . . . .
H74 H 0.1937 0.6085 0.4728 0.048 Uiso 1 1 calc R U . . .
C75 C 0.1521(3) 0.54267(16) 0.4218(2) 0.0386(9) Uani 1 1 d . . . . .
C76 C 0.1868(3) 0.49668(15) 0.39882(19) 0.0360(9) Uani 1 1 d . . . . .
H76 H 0.1418 0.4733 0.3746 0.043 Uiso 1 1 calc R U . . .
C77 C 0.3860(4) 0.60165(19) 0.5078(2) 0.0492(11) Uani 1 1 d . . . . .
C78 C 0.0456(4) 0.5542(2) 0.4092(2) 0.0503(12) Uani 1 1 d . . . . .
F7 F -0.10538(19) 0.36297(11) 0.69496(16) 0.0620(8) Uani 1 1 d . . . . .
F8 F -0.1051(2) 0.28721(13) 0.73601(16) 0.0679(9) Uani 1 1 d . . . . .
F9 F -0.0936(2) 0.29252(16) 0.64424(17) 0.0806(11) Uani 1 1 d . . . . .
F10A F 0.3161(13) 0.2090(6) 0.7661(9) 0.134(6) Uani 0.5 1 d . . P B 1
F11A F 0.2083(9) 0.1845(6) 0.6982(12) 0.130(10) Uani 0.5 1 d . . P B 1
F12A F 0.315(2) 0.2384(6) 0.6815(16) 0.198(12) Uani 0.5 1 d . . P B 1
F10B F 0.3441(6) 0.2294(6) 0.7299(9) 0.096(5) Uani 0.5 1 d . . P B 2
F11B F 0.2251(17) 0.1821(5) 0.7279(13) 0.148(11) Uani 0.5 1 d . . P B 2
F12B F 0.2451(14) 0.2208(7) 0.6509(5) 0.112(6) Uani 0.5 1 d . . P B 2
F13 F 0.0072(2) 0.39395(14) 0.97623(15) 0.0684(9) Uani 1 1 d . . . . .
F14 F -0.0902(2) 0.45681(12) 0.94278(16) 0.0648(9) Uani 1 1 d . . . . .
F15 F -0.0765(2) 0.39001(16) 0.88727(15) 0.0783(11) Uani 1 1 d . . . . .
F16 F 0.2579(2) 0.59898(12) 0.91187(18) 0.0727(10) Uani 1 1 d . . . . .
F17 F 0.1294(3) 0.61355(12) 0.85179(19) 0.0977(14) Uani 1 1 d . . . . .
F18 F 0.1298(4) 0.60749(14) 0.9449(2) 0.126(2) Uani 1 1 d . . . . .
F19 F 0.5035(3) 0.28897(16) 1.02218(18) 0.0884(12) Uani 1 1 d . . . . .
F20 F 0.4240(5) 0.25134(14) 0.9449(2) 0.138(2) Uani 1 1 d . . . . .
F21 F 0.3516(3) 0.2911(2) 1.0030(2) 0.1191(19) Uani 1 1 d . . . . .
F22A F 0.5623(12) 0.5086(7) 0.9523(8) 0.095(7) Uani 0.5 1 d . . P C 1
F23A F 0.6092(9) 0.4795(6) 0.8802(6) 0.085(5) Uani 0.5 1 d . . P C 1
F24A F 0.6651(8) 0.4453(4) 0.9621(7) 0.094(5) Uani 0.5 1 d . . P C 1
F22B F 0.6453(13) 0.4573(8) 0.9041(12) 0.185(12) Uani 0.5 1 d . . P C 2
F23B F 0.6262(10) 0.4620(6) 0.9937(6) 0.127(5) Uani 0.5 1 d . . P C 2
F24B F 0.5542(13) 0.5120(6) 0.9323(9) 0.113(8) Uani 0.5 1 d . . P C 2
F25 F 0.4472(3) 0.38469(13) 0.6402(2) 0.0866(12) Uani 1 1 d . . . . .
F26 F 0.4390(3) 0.45415(16) 0.58901(17) 0.0850(12) Uani 1 1 d . . . . .
F27 F 0.5296(2) 0.4512(2) 0.6764(2) 0.1095(17) Uani 1 1 d . . . . .
F28 F 0.1504(3) 0.56408(18) 0.58832(18) 0.0962(14) Uani 1 1 d . . . . .
F29 F 0.0895(4) 0.56754(18) 0.6638(2) 0.1149(19) Uani 1 1 d . . . . .
F30 F 0.2216(4) 0.60693(14) 0.6621(3) 0.149(2) Uani 1 1 d . . . . .
C81 C 0.1905(3) 0.35986(14) 0.77379(19) 0.0327(8) Uani 1 1 d . . . . .
C82 C 0.2421(3) 0.31528(15) 0.7609(2) 0.0369(9) Uani 1 1 d . . . . .
H82 H 0.3104 0.3139 0.7758 0.044 Uiso 1 1 calc R U . . .
C83 C 0.1965(3) 0.27299(15) 0.7270(2) 0.0404(10) Uani 1 1 d . . . . .
C84 C 0.0976(3) 0.27239(16) 0.7052(2) 0.0426(10) Uani 1 1 d . . . . .
H84 H 0.0666 0.2431 0.6826 0.051 Uiso 1 1 calc R U . . .
C85 C 0.0442(3) 0.31650(15) 0.7176(2) 0.0358(9) Uani 1 1 d . . . . .
C86 C 0.0908(3) 0.35918(14) 0.75019(19) 0.0342(8) Uani 1 1 d . . . . .
H86 H 0.0531 0.3892 0.7567 0.041 Uiso 1 1 calc R U . . .
C87 C 0.2547(4) 0.2266(2) 0.7128(4) 0.0676(17) Uani 1 1 d . . . . .
C88 C -0.0638(3) 0.31544(18) 0.6979(2) 0.0466(11) Uani 1 1 d . . . . .
C91 C 0.1797(3) 0.44535(14) 0.84597(19) 0.0317(8) Uani 1 1 d . . . . .
C92 C 0.1078(3) 0.42211(14) 0.8711(2) 0.0340(8) Uani 1 1 d . . . . .
H92 H 0.0949 0.3852 0.8648 0.041 Uiso 1 1 calc R U . . .
C93 C 0.0537(3) 0.45071(15) 0.90519(18) 0.0332(8) Uani 1 1 d . . . . .
C94 C 0.0713(3) 0.50472(16) 0.91647(19) 0.0371(9) Uani 1 1 d . . . . .
H94 H 0.0342 0.5248 0.9390 0.045 Uiso 1 1 calc R U . . .
C95 C 0.1450(3) 0.52783(15) 0.89352(19) 0.0345(8) Uani 1 1 d . . . . .
C96 C 0.1977(3) 0.49944(14) 0.85932(19) 0.0346(8) Uani 1 1 d . . . . .
H96 H 0.2476 0.5170 0.8444 0.041 Uiso 1 1 calc R U . . .
C97 C -0.0251(3) 0.42320(17) 0.9279(2) 0.0401(9) Uani 1 1 d . . . . .
C98 C 0.1648(4) 0.58639(16) 0.9025(2) 0.0457(11) Uani 1 1 d . . . . .
C101 C 0.3445(3) 0.39849(15) 0.8573(2) 0.0338(8) Uani 1 1 d . . . . .
C102 C 0.3493(3) 0.35359(15) 0.8942(2) 0.0371(9) Uani 1 1 d . . . . .
H102 H 0.2973 0.3287 0.8864 0.044 Uiso 1 1 calc R U . . .
C103 C 0.4270(3) 0.34397(17) 0.9417(2) 0.0411(10) Uani 1 1 d . . . . .
C104 C 0.5045(3) 0.37924(17) 0.9552(2) 0.0432(10) Uani 1 1 d . . . . .
H104 H 0.5580 0.3726 0.9875 0.052 Uiso 1 1 calc R U . . .
C105 C 0.5014(3) 0.42441(16) 0.9198(2) 0.0422(10) Uani 1 1 d . . . . .
C106 C 0.4235(3) 0.43317(15) 0.8720(2) 0.0368(9) Uani 1 1 d . . . . .
H106 H 0.4241 0.4641 0.8481 0.044 Uiso 1 1 calc R U . . .
C107 C 0.4270(4) 0.2939(2) 0.9774(3) 0.0616(14) Uani 1 1 d . . . . .
C108 C 0.5836(4) 0.46330(19) 0.9334(3) 0.0583(14) Uani 1 1 d . . . . .
C111 C 0.2702(3) 0.44755(14) 0.75113(19) 0.0314(8) Uani 1 1 d . . . . .
C112 C 0.3454(3) 0.43202(14) 0.72342(19) 0.0324(8) Uani 1 1 d . . . . .
H112 H 0.3868 0.4037 0.7406 0.039 Uiso 1 1 calc R U . . .
C113 C 0.3619(3) 0.45650(15) 0.6715(2) 0.0362(9) Uani 1 1 d . . . . .
C114 C 0.3055(3) 0.49824(16) 0.6457(2) 0.0412(10) Uani 1 1 d . . . . .
H114 H 0.3170 0.5150 0.6104 0.049 Uiso 1 1 calc R U . . .
C115 C 0.2303(3) 0.51551(16) 0.6728(2) 0.0399(9) Uani 1 1 d . . . . .
C116 C 0.2129(3) 0.48994(14) 0.7238(2) 0.0348(8) Uani 1 1 d . . . . .
H116 H 0.1601 0.5017 0.7406 0.042 Uiso 1 1 calc R U . . .
C117 C 0.4444(4) 0.4372(2) 0.6450(2) 0.0469(11) Uani 1 1 d . . . . .
C118 C 0.1734(4) 0.5632(2) 0.6473(3) 0.0596(14) Uani 1 1 d . . . . .
B B 0.2463(3) 0.41244(16) 0.8072(2) 0.0318(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C71 2.070(3) . ?
Au P 2.2798(8) . ?
P C61 1.814(4) . ?
P C51 1.830(4) . ?
P C4 1.864(4) . ?
F1A C77 1.253(11) . ?
F2A C77 1.302(10) . ?
F3A C77 1.262(12) . ?
F1B C77 1.321(13) . ?
F2B C77 1.274(12) . ?
F3B C77 1.332(12) . ?
F4 C78 1.335(6) . ?
F5 C78 1.338(6) . ?
F6 C78 1.324(6) . ?
N1 C1 1.342(5) . ?
N1 C2 1.385(5) . ?
N1 C11 1.452(5) . ?
N2 C1 1.344(5) . ?
N2 C3 1.375(5) . ?
N2 C31 1.459(5) . ?
C1 C4 1.487(4) . ?
C2 C3 1.342(6) . ?
C11 C12 1.393(5) . ?
C11 C16 1.406(6) . ?
C12 C13 1.400(6) . ?
C12 C17 1.518(6) . ?
C13 C14 1.381(8) . ?
C14 C15 1.362(7) . ?
C15 C16 1.394(6) . ?
C16 C20 1.519(6) . ?
C17 C18 1.526(6) . ?
C17 C19 1.533(6) . ?
C20 C21 1.517(7) . ?
C20 C22 1.540(7) . ?
C31 C32 1.398(6) . ?
C31 C36 1.401(5) . ?
C32 C33 1.407(7) . ?
C32 C37 1.520(6) . ?
C33 C34 1.364(8) . ?
C34 C35 1.377(8) . ?
C35 C36 1.404(7) . ?
C36 C40 1.514(6) . ?
C37 C39 1.510(7) . ?
C37 C38 1.514(7) . ?
C40 C41 1.530(6) . ?
C40 C42 1.543(7) . ?
C51 C52 1.379(6) . ?
C51 C56 1.383(5) . ?
C52 C53 1.393(6) . ?
C53 C54 1.371(7) . ?
C54 C55 1.375(7) . ?
C55 C56 1.382(6) . ?
C61 C62 1.384(6) . ?
C61 C66 1.399(5) . ?
C62 C63 1.378(6) . ?
C63 C64 1.377(7) . ?
C64 C65 1.377(8) . ?
C65 C66 1.374(7) . ?
C71 C76 1.384(5) . ?
C71 C72 1.391(5) . ?
C72 C73 1.388(5) . ?
C73 C74 1.390(6) . ?
C73 C77 1.499(6) . ?
C74 C75 1.382(6) . ?
C75 C76 1.397(5) . ?
C75 C78 1.493(6) . ?
F7 C88 1.325(5) . ?
F8 C88 1.343(5) . ?
F9 C88 1.336(6) . ?
F10A C87 1.404(16) . ?
F11A C87 1.252(11) . ?
F12A C87 1.252(13) . ?
F10B C87 1.237(11) . ?
F11B C87 1.266(14) . ?
F12B C87 1.396(12) . ?
F13 C97 1.321(5) . ?
F14 C97 1.339(5) . ?
F15 C97 1.339(5) . ?
F16 C98 1.319(6) . ?
F17 C98 1.343(6) . ?
F18 C98 1.286(5) . ?
F19 C107 1.323(6) . ?
F20 C107 1.296(7) . ?
F21 C107 1.314(7) . ?
F22A C108 1.275(17) . ?
F23A C108 1.393(14) . ?
F24A C108 1.278(11) . ?
F22B C108 1.210(15) . ?
F23B C108 1.379(13) . ?
F24B C108 1.290(16) . ?
F25 C117 1.325(6) . ?
F26 C117 1.331(6) . ?
F27 C117 1.308(6) . ?
F28 C118 1.314(7) . ?
F29 C118 1.315(6) . ?
F30 C118 1.299(7) . ?
C81 C86 1.392(6) . ?
C81 C82 1.398(5) . ?
C81 B 1.640(6) . ?
C82 C83 1.388(6) . ?
C83 C84 1.374(6) . ?
C83 C87 1.497(6) . ?
C84 C85 1.400(6) . ?
C85 C86 1.388(5) . ?
C85 C88 1.490(6) . ?
C91 C92 1.391(5) . ?
C91 C96 1.404(5) . ?
C91 B 1.639(5) . ?
C92 C93 1.393(5) . ?
C93 C94 1.394(5) . ?
C93 C97 1.489(5) . ?
C94 C95 1.382(6) . ?
C95 C96 1.380(5) . ?
C95 C98 1.504(5) . ?
C101 C106 1.397(5) . ?
C101 C102 1.399(5) . ?
C101 B 1.633(6) . ?
C102 C103 1.388(6) . ?
C103 C104 1.388(6) . ?
C103 C107 1.498(6) . ?
C104 C105 1.387(6) . ?
C105 C106 1.390(6) . ?
C105 C108 1.496(6) . ?
C111 C112 1.395(5) . ?
C111 C116 1.400(5) . ?
C111 B 1.643(6) . ?
C112 C113 1.394(6) . ?
C113 C114 1.371(6) . ?
C113 C117 1.496(6) . ?
C114 C115 1.399(6) . ?
C115 C116 1.392(6) . ?
C115 C118 1.489(6) . ?

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
C71 Au P 174.82(11) . . ?
C61 P C51 104.80(17) . . ?
C61 P C4 106.46(18) . . ?
C51 P C4 100.49(16) . . ?
C61 P Au 112.52(12) . . ?
C51 P Au 118.81(13) . . ?
C4 P Au 112.43(11) . . ?
C1 N1 C2 108.5(3) . . ?
C1 N1 C11 125.2(3) . . ?
C2 N1 C11 126.0(3) . . ?
C1 N2 C3 109.0(3) . . ?
C1 N2 C31 124.7(3) . . ?
C3 N2 C31 125.9(3) . . ?
N1 C1 N2 107.7(3) . . ?
N1 C1 C4 126.0(3) . . ?
N2 C1 C4 126.1(3) . . ?
C3 C2 N1 107.5(3) . . ?
C2 C3 N2 107.4(3) . . ?
C1 C4 P 116.5(2) . . ?
C12 C11 C16 124.5(4) . . ?
C12 C11 N1 117.2(4) . . ?
C16 C11 N1 118.3(3) . . ?
C11 C12 C13 115.9(4) . . ?
C11 C12 C17 122.9(4) . . ?
C13 C12 C17 121.1(4) . . ?
C14 C13 C12 121.1(4) . . ?
C15 C14 C13 121.1(5) . . ?
C14 C15 C16 121.4(5) . . ?
C15 C16 C11 116.0(4) . . ?
C15 C16 C20 119.8(4) . . ?
C11 C16 C20 124.1(4) . . ?
C12 C17 C18 114.0(4) . . ?
C12 C17 C19 110.3(4) . . ?
C18 C17 C19 110.8(4) . . ?
C21 C20 C16 113.0(5) . . ?
C21 C20 C22 110.3(5) . . ?
C16 C20 C22 110.6(4) . . ?
C32 C31 C36 125.0(4) . . ?
C32 C31 N2 117.1(4) . . ?
C36 C31 N2 118.0(4) . . ?
C31 C32 C33 115.8(4) . . ?
C31 C32 C37 123.9(4) . . ?
C33 C32 C37 120.2(4) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 121.9(5) . . ?
C34 C35 C36 120.7(5) . . ?
C31 C36 C35 115.7(4) . . ?
C31 C36 C40 122.8(4) . . ?
C35 C36 C40 121.5(4) . . ?
C39 C37 C38 109.5(4) . . ?
C39 C37 C32 111.9(4) . . ?
C38 C37 C32 111.3(5) . . ?
C36 C40 C41 113.2(4) . . ?
C36 C40 C42 110.8(4) . . ?
C41 C40 C42 110.1(4) . . ?
C52 C51 C56 119.6(4) . . ?
C52 C51 P 118.0(3) . . ?
C56 C51 P 122.4(3) . . ?
C51 C52 C53 120.0(4) . . ?
C54 C53 C52 119.9(4) . . ?
C53 C54 C55 120.1(4) . . ?
C54 C55 C56 120.2(4) . . ?
C55 C56 C51 120.0(4) . . ?
C62 C61 C66 118.6(4) . . ?
C62 C61 P 125.3(3) . . ?
C66 C61 P 115.9(3) . . ?
C63 C62 C61 120.0(4) . . ?
C64 C63 C62 121.1(5) . . ?
C63 C64 C65 119.3(4) . . ?
C66 C65 C64 120.2(4) . . ?
C65 C66 C61 120.7(5) . . ?
C76 C71 C72 117.6(3) . . ?
C76 C71 Au 121.1(3) . . ?
C72 C71 Au 121.2(3) . . ?
C73 C72 C71 121.1(4) . . ?
C72 C73 C74 120.8(4) . . ?
C72 C73 C77 119.6(4) . . ?
C74 C73 C77 119.6(4) . . ?
C75 C74 C73 118.8(4) . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 C78 119.8(4) . . ?
C76 C75 C78 120.3(4) . . ?
C71 C76 C75 121.9(4) . . ?
F1A C77 F3A 110.1(10) . . ?
F1A C77 F2A 108.3(11) . . ?
F3A C77 F2A 103.8(11) . . ?
F2B C77 F1B 104.3(10) . . ?
F2B C77 F3B 105.6(12) . . ?
F1B C77 F3B 102.2(10) . . ?
F1A C77 C73 111.3(6) . . ?
F3A C77 C73 110.3(7) . . ?
F2B C77 C73 113.5(9) . . ?
F2A C77 C73 112.7(8) . . ?
F1B C77 C73 114.0(7) . . ?
F3B C77 C73 115.9(6) . . ?
F6 C78 F4 106.6(4) . . ?
F6 C78 F5 107.0(5) . . ?
F4 C78 F5 105.3(4) . . ?
F6 C78 C75 112.0(4) . . ?
F4 C78 C75 113.2(4) . . ?
F5 C78 C75 112.2(4) . . ?
C86 C81 C82 115.7(4) . . ?
C86 C81 B 122.2(3) . . ?
C82 C81 B 121.6(3) . . ?
C83 C82 C81 122.1(4) . . ?
C84 C83 C82 121.5(4) . . ?
C84 C83 C87 118.1(4) . . ?
C82 C83 C87 120.4(4) . . ?
C83 C84 C85 117.6(4) . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 C88 120.8(4) . . ?
C84 C85 C88 118.7(4) . . ?
C85 C86 C81 122.7(4) . . ?
F11A C87 F12A 115.2(14) . . ?
F10B C87 F11B 109.6(13) . . ?
F10B C87 F12B 101.5(10) . . ?
F11B C87 F12B 102.4(12) . . ?
F11A C87 F10A 98.9(12) . . ?
F12A C87 F10A 101.5(15) . . ?
F10B C87 C83 117.0(6) . . ?
F11A C87 C83 116.0(8) . . ?
F12A C87 C83 113.8(9) . . ?
F11B C87 C83 113.8(9) . . ?
F12B C87 C83 110.9(7) . . ?
F10A C87 C83 109.0(7) . . ?
F7 C88 F9 106.9(4) . . ?
F7 C88 F8 105.2(4) . . ?
F9 C88 F8 105.5(4) . . ?
F7 C88 C85 114.2(4) . . ?
F9 C88 C85 112.7(4) . . ?
F8 C88 C85 111.6(4) . . ?
C92 C91 C96 115.5(3) . . ?
C92 C91 B 123.8(3) . . ?
C96 C91 B 120.5(3) . . ?
C91 C92 C93 122.7(3) . . ?
C92 C93 C94 120.6(4) . . ?
C92 C93 C97 119.1(3) . . ?
C94 C93 C97 120.3(4) . . ?
C95 C94 C93 117.2(4) . . ?
C96 C95 C94 121.9(4) . . ?
C96 C95 C98 118.5(4) . . ?
C94 C95 C98 119.5(4) . . ?
C95 C96 C91 121.9(4) . . ?
F13 C97 F14 106.0(4) . . ?
F13 C97 F15 105.7(4) . . ?
F14 C97 F15 105.6(4) . . ?
F13 C97 C93 113.3(4) . . ?
F14 C97 C93 113.1(3) . . ?
F15 C97 C93 112.5(4) . . ?
F18 C98 F16 107.6(5) . . ?
F18 C98 F17 107.6(5) . . ?
F16 C98 F17 101.1(4) . . ?
F18 C98 C95 114.6(4) . . ?
F16 C98 C95 113.9(4) . . ?
F17 C98 C95 110.9(4) . . ?
C106 C101 C102 115.1(4) . . ?
C106 C101 B 123.1(3) . . ?
C102 C101 B 121.3(3) . . ?
C103 C102 C101 122.6(4) . . ?
C104 C103 C102 120.9(4) . . ?
C104 C103 C107 120.4(4) . . ?
C102 C103 C107 118.6(4) . . ?
C105 C104 C103 117.8(4) . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 C108 119.1(4) . . ?
C106 C105 C108 120.3(4) . . ?
C105 C106 C101 123.0(4) . . ?
F20 C107 F21 106.0(6) . . ?
F20 C107 F19 106.7(5) . . ?
F21 C107 F19 104.8(5) . . ?
F20 C107 C103 112.8(5) . . ?
F21 C107 C103 112.2(5) . . ?
F19 C107 C103 113.8(5) . . ?
F22A C108 F24A 113.1(11) . . ?
F22B C108 F24B 111.8(15) . . ?
F22B C108 F23B 109.5(14) . . ?
F24B C108 F23B 96.4(11) . . ?
F22A C108 F23A 98.9(11) . . ?
F24A C108 F23A 100.4(10) . . ?
F22B C108 C105 114.7(8) . . ?
F22A C108 C105 115.3(9) . . ?
F24A C108 C105 116.4(6) . . ?
F24B C108 C105 112.7(9) . . ?
F23B C108 C105 110.2(7) . . ?
F23A C108 C105 110.0(7) . . ?
C112 C111 C116 115.6(4) . . ?
C112 C111 B 119.9(3) . . ?
C116 C111 B 124.2(3) . . ?
C113 C112 C111 122.4(4) . . ?
C114 C113 C112 121.1(4) . . ?
C114 C113 C117 120.3(4) . . ?
C112 C113 C117 118.7(4) . . ?
C113 C114 C115 118.1(4) . . ?
C116 C115 C114 120.3(4) . . ?
C116 C115 C118 121.5(4) . . ?
C114 C115 C118 118.1(4) . . ?
C115 C116 C111 122.4(4) . . ?
F27 C117 F25 105.9(5) . . ?
F27 C117 F26 107.3(4) . . ?
F25 C117 F26 103.7(4) . . ?
F27 C117 C113 113.0(4) . . ?
F25 C117 C113 113.3(4) . . ?
F26 C117 C113 112.9(4) . . ?
F30 C118 F28 104.7(5) . . ?
F30 C118 F29 107.8(6) . . ?
F28 C118 F29 104.3(6) . . ?
F30 C118 C115 111.8(5) . . ?
F28 C118 C115 114.1(5) . . ?
F29 C118 C115 113.4(4) . . ?
C101 B C91 103.1(3) . . ?
C101 B C81 113.7(3) . . ?
C91 B C81 112.6(3) . . ?
C101 B C111 112.2(3) . . ?
C91 B C111 112.3(3) . . ?
C81 B C111 103.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.1(4) . . . . ?
C11 N1 C1 N2 173.5(3) . . . . ?
C2 N1 C1 C4 -175.4(3) . . . . ?
C11 N1 C1 C4 -2.0(6) . . . . ?
C3 N2 C1 N1 -0.1(4) . . . . ?
C31 N2 C1 N1 -172.6(3) . . . . ?
C3 N2 C1 C4 175.4(3) . . . . ?
C31 N2 C1 C4 2.9(6) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C11 N1 C2 C3 -173.4(4) . . . . ?
N1 C2 C3 N2 0.0(5) . . . . ?
C1 N2 C3 C2 0.0(5) . . . . ?
C31 N2 C3 C2 172.4(4) . . . . ?
N1 C1 C4 P -95.8(4) . . . . ?
N2 C1 C4 P 89.5(4) . . . . ?
C61 P C4 C1 -113.3(3) . . . . ?
C51 P C4 C1 137.7(3) . . . . ?
Au P C4 C1 10.3(3) . . . . ?
C1 N1 C11 C12 -69.8(5) . . . . ?
C2 N1 C11 C12 102.5(4) . . . . ?
C1 N1 C11 C16 111.5(4) . . . . ?
C2 N1 C11 C16 -76.2(5) . . . . ?
C16 C11 C12 C13 -2.9(6) . . . . ?
N1 C11 C12 C13 178.5(3) . . . . ?
C16 C11 C12 C17 173.7(4) . . . . ?
N1 C11 C12 C17 -4.9(5) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C17 C12 C13 C14 -174.9(4) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C16 -2.8(8) . . . . ?
C14 C15 C16 C11 1.8(7) . . . . ?
C14 C15 C16 C20 179.1(5) . . . . ?
C12 C11 C16 C15 1.2(6) . . . . ?
N1 C11 C16 C15 179.8(4) . . . . ?
C12 C11 C16 C20 -176.0(4) . . . . ?
N1 C11 C16 C20 2.6(6) . . . . ?
C11 C12 C17 C18 151.3(4) . . . . ?
C13 C12 C17 C18 -32.2(6) . . . . ?
C11 C12 C17 C19 -83.4(5) . . . . ?
C13 C12 C17 C19 93.1(5) . . . . ?
C15 C16 C20 C21 42.0(6) . . . . ?
C11 C16 C20 C21 -140.9(4) . . . . ?
C15 C16 C20 C22 -82.1(6) . . . . ?
C11 C16 C20 C22 94.9(5) . . . . ?
C1 N2 C31 C32 79.0(5) . . . . ?
C3 N2 C31 C32 -92.2(5) . . . . ?
C1 N2 C31 C36 -101.3(4) . . . . ?
C3 N2 C31 C36 87.5(5) . . . . ?
C36 C31 C32 C33 2.4(7) . . . . ?
N2 C31 C32 C33 -177.9(4) . . . . ?
C36 C31 C32 C37 -174.7(4) . . . . ?
N2 C31 C32 C37 5.0(6) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C37 C32 C33 C34 176.8(5) . . . . ?
C32 C33 C34 C35 -2.0(9) . . . . ?
C33 C34 C35 C36 2.4(9) . . . . ?
C32 C31 C36 C35 -2.0(7) . . . . ?
N2 C31 C36 C35 178.3(4) . . . . ?
C32 C31 C36 C40 177.1(4) . . . . ?
N2 C31 C36 C40 -2.6(6) . . . . ?
C34 C35 C36 C31 -0.4(7) . . . . ?
C34 C35 C36 C40 -179.5(5) . . . . ?
C31 C32 C37 C39 108.3(5) . . . . ?
C33 C32 C37 C39 -68.6(6) . . . . ?
C31 C32 C37 C38 -128.9(5) . . . . ?
C33 C32 C37 C38 54.2(6) . . . . ?
C31 C36 C40 C41 147.0(4) . . . . ?
C35 C36 C40 C41 -34.0(6) . . . . ?
C31 C36 C40 C42 -88.8(5) . . . . ?
C35 C36 C40 C42 90.2(5) . . . . ?
C61 P C51 C52 -173.0(3) . . . . ?
C4 P C51 C52 -62.7(3) . . . . ?
Au P C51 C52 60.3(3) . . . . ?
C61 P C51 C56 6.6(4) . . . . ?
C4 P C51 C56 116.9(3) . . . . ?
Au P C51 C56 -120.1(3) . . . . ?
C56 C51 C52 C53 -1.9(6) . . . . ?
P C51 C52 C53 177.7(4) . . . . ?
C51 C52 C53 C54 2.0(7) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 -1.2(8) . . . . ?
C54 C55 C56 C51 1.3(7) . . . . ?
C52 C51 C56 C55 0.3(6) . . . . ?
P C51 C56 C55 -179.3(4) . . . . ?
C51 P C61 C62 91.9(4) . . . . ?
C4 P C61 C62 -14.0(4) . . . . ?
Au P C61 C62 -137.6(3) . . . . ?
C51 P C61 C66 -83.0(3) . . . . ?
C4 P C61 C66 171.1(3) . . . . ?
Au P C61 C66 47.5(4) . . . . ?
C66 C61 C62 C63 -0.6(7) . . . . ?
P C61 C62 C63 -175.4(4) . . . . ?
C61 C62 C63 C64 1.4(8) . . . . ?
C62 C63 C64 C65 -1.2(8) . . . . ?
C63 C64 C65 C66 0.3(9) . . . . ?
C64 C65 C66 C61 0.4(8) . . . . ?
C62 C61 C66 C65 -0.3(7) . . . . ?
P C61 C66 C65 175.0(4) . . . . ?
C76 C71 C72 C73 0.0(6) . . . . ?
Au C71 C72 C73 175.9(3) . . . . ?
C71 C72 C73 C74 -0.4(7) . . . . ?
C71 C72 C73 C77 -179.9(4) . . . . ?
C72 C73 C74 C75 0.6(7) . . . . ?
C77 C73 C74 C75 -179.9(4) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C73 C74 C75 C78 178.5(4) . . . . ?
C72 C71 C76 C75 0.3(6) . . . . ?
Au C71 C76 C75 -175.6(3) . . . . ?
C74 C75 C76 C71 -0.2(7) . . . . ?
C78 C75 C76 C71 -178.9(4) . . . . ?
C72 C73 C77 F1A -56.5(11) . . . . ?
C74 C73 C77 F1A 124.0(11) . . . . ?
C72 C73 C77 F3A 66.0(10) . . . . ?
C74 C73 C77 F3A -113.5(10) . . . . ?
C72 C73 C77 F2B 144.4(13) . . . . ?
C74 C73 C77 F2B -35.1(14) . . . . ?
C72 C73 C77 F2A -178.5(12) . . . . ?
C74 C73 C77 F2A 2.0(13) . . . . ?
C72 C73 C77 F1B -96.3(11) . . . . ?
C74 C73 C77 F1B 84.2(11) . . . . ?
C72 C73 C77 F3B 21.9(14) . . . . ?
C74 C73 C77 F3B -157.6(13) . . . . ?
C74 C75 C78 F6 -99.8(5) . . . . ?
C76 C75 C78 F6 78.9(6) . . . . ?
C74 C75 C78 F4 20.8(6) . . . . ?
C76 C75 C78 F4 -160.4(4) . . . . ?
C74 C75 C78 F5 139.8(5) . . . . ?
C76 C75 C78 F5 -41.5(6) . . . . ?
C86 C81 C82 C83 -0.3(6) . . . . ?
B C81 C82 C83 -172.9(4) . . . . ?
C81 C82 C83 C84 -1.2(7) . . . . ?
C81 C82 C83 C87 178.4(5) . . . . ?
C82 C83 C84 C85 1.0(7) . . . . ?
C87 C83 C84 C85 -178.6(5) . . . . ?
C83 C84 C85 C86 0.7(6) . . . . ?
C83 C84 C85 C88 -176.2(4) . . . . ?
C84 C85 C86 C81 -2.3(6) . . . . ?
C88 C85 C86 C81 174.5(4) . . . . ?
C82 C81 C86 C85 2.1(6) . . . . ?
B C81 C86 C85 174.6(4) . . . . ?
C84 C83 C87 F10B 175.9(14) . . . . ?
C82 C83 C87 F10B -3.7(16) . . . . ?
C84 C83 C87 F11A -20.5(17) . . . . ?
C82 C83 C87 F11A 159.8(16) . . . . ?
C84 C83 C87 F12A 117(2) . . . . ?
C82 C83 C87 F12A -63(2) . . . . ?
C84 C83 C87 F11B -54.6(17) . . . . ?
C82 C83 C87 F11B 125.7(16) . . . . ?
C84 C83 C87 F12B 60.2(12) . . . . ?
C82 C83 C87 F12B -119.4(12) . . . . ?
C84 C83 C87 F10A -131.0(11) . . . . ?
C82 C83 C87 F10A 49.4(12) . . . . ?
C86 C85 C88 F7 22.3(6) . . . . ?
C84 C85 C88 F7 -160.9(4) . . . . ?
C86 C85 C88 F9 144.7(4) . . . . ?
C84 C85 C88 F9 -38.5(6) . . . . ?
C86 C85 C88 F8 -96.9(5) . . . . ?
C84 C85 C88 F8 79.9(5) . . . . ?
C96 C91 C92 C93 2.7(6) . . . . ?
B C91 C92 C93 178.3(4) . . . . ?
C91 C92 C93 C94 -1.1(7) . . . . ?
C91 C92 C93 C97 177.1(4) . . . . ?
C92 C93 C94 C95 -1.2(6) . . . . ?
C97 C93 C94 C95 -179.4(4) . . . . ?
C93 C94 C95 C96 1.8(7) . . . . ?
C93 C94 C95 C98 177.9(4) . . . . ?
C94 C95 C96 C91 -0.2(7) . . . . ?
C98 C95 C96 C91 -176.3(4) . . . . ?
C92 C91 C96 C95 -2.0(6) . . . . ?
B C91 C96 C95 -177.8(4) . . . . ?
C92 C93 C97 F13 79.3(5) . . . . ?
C94 C93 C97 F13 -102.5(5) . . . . ?
C92 C93 C97 F14 -160.1(4) . . . . ?
C94 C93 C97 F14 18.1(6) . . . . ?
C92 C93 C97 F15 -40.5(6) . . . . ?
C94 C93 C97 F15 137.7(4) . . . . ?
C96 C95 C98 F18 -165.3(5) . . . . ?
C94 C95 C98 F18 18.5(7) . . . . ?
C96 C95 C98 F16 -40.7(6) . . . . ?
C94 C95 C98 F16 143.1(5) . . . . ?
C96 C95 C98 F17 72.6(6) . . . . ?
C94 C95 C98 F17 -103.6(5) . . . . ?
C106 C101 C102 C103 -0.2(6) . . . . ?
B C101 C102 C103 -172.3(4) . . . . ?
C101 C102 C103 C104 0.3(7) . . . . ?
C101 C102 C103 C107 -178.1(4) . . . . ?
C102 C103 C104 C105 0.4(7) . . . . ?
C107 C103 C104 C105 178.7(5) . . . . ?
C103 C104 C105 C106 -1.1(7) . . . . ?
C103 C104 C105 C108 179.7(5) . . . . ?
C104 C105 C106 C101 1.2(7) . . . . ?
C108 C105 C106 C101 -179.6(4) . . . . ?
C102 C101 C106 C105 -0.5(6) . . . . ?
B C101 C106 C105 171.4(4) . . . . ?
C104 C103 C107 F20 -119.1(6) . . . . ?
C102 C103 C107 F20 59.3(7) . . . . ?
C104 C103 C107 F21 121.3(6) . . . . ?
C102 C103 C107 F21 -60.3(7) . . . . ?
C104 C103 C107 F19 2.6(8) . . . . ?
C102 C103 C107 F19 -179.0(5) . . . . ?
C104 C105 C108 F22B 95.4(18) . . . . ?
C106 C105 C108 F22B -83.7(18) . . . . ?
C104 C105 C108 F22A -113.0(11) . . . . ?
C106 C105 C108 F22A 67.9(12) . . . . ?
C104 C105 C108 F24A 23.1(12) . . . . ?
C106 C105 C108 F24A -156.1(11) . . . . ?
C104 C105 C108 F24B -135.1(11) . . . . ?
C106 C105 C108 F24B 45.7(13) . . . . ?
C104 C105 C108 F23B -28.7(10) . . . . ?
C106 C105 C108 F23B 152.1(9) . . . . ?
C104 C105 C108 F23A 136.4(8) . . . . ?
C106 C105 C108 F23A -42.8(9) . . . . ?
C116 C111 C112 C113 -0.8(6) . . . . ?
B C111 C112 C113 172.5(4) . . . . ?
C111 C112 C113 C114 1.4(6) . . . . ?
C111 C112 C113 C117 180.0(4) . . . . ?
C112 C113 C114 C115 -0.3(6) . . . . ?
C117 C113 C114 C115 -178.8(4) . . . . ?
C113 C114 C115 C116 -1.4(7) . . . . ?
C113 C114 C115 C118 175.9(5) . . . . ?
C114 C115 C116 C111 2.0(7) . . . . ?
C118 C115 C116 C111 -175.1(5) . . . . ?
C112 C111 C116 C115 -0.9(6) . . . . ?
B C111 C116 C115 -173.8(4) . . . . ?
C114 C113 C117 F27 105.5(6) . . . . ?
C112 C113 C117 F27 -73.1(6) . . . . ?
C114 C113 C117 F25 -134.1(5) . . . . ?
C112 C113 C117 F25 47.3(6) . . . . ?
C114 C113 C117 F26 -16.5(6) . . . . ?
C112 C113 C117 F26 164.8(4) . . . . ?
C116 C115 C118 F30 101.3(6) . . . . ?
C114 C115 C118 F30 -75.9(7) . . . . ?
C116 C115 C118 F28 -140.2(5) . . . . ?
C114 C115 C118 F28 42.7(7) . . . . ?
C116 C115 C118 F29 -20.9(8) . . . . ?
C114 C115 C118 F29 161.9(5) . . . . ?
C106 C101 B C91 -86.4(4) . . . . ?
C102 C101 B C91 85.0(4) . . . . ?
C106 C101 B C81 151.3(4) . . . . ?
C102 C101 B C81 -37.2(5) . . . . ?
C106 C101 B C111 34.6(5) . . . . ?
C102 C101 B C111 -153.9(4) . . . . ?
C92 C91 B C101 -95.4(4) . . . . ?
C96 C91 B C101 80.0(4) . . . . ?
C92 C91 B C81 27.5(6) . . . . ?
C96 C91 B C81 -157.0(4) . . . . ?
C92 C91 B C111 143.6(4) . . . . ?
C96 C91 B C111 -41.0(5) . . . . ?
C86 C81 B C101 152.5(4) . . . . ?
C82 C81 B C101 -35.4(5) . . . . ?
C86 C81 B C91 35.7(5) . . . . ?
C82 C81 B C91 -152.2(4) . . . . ?
C86 C81 B C111 -85.7(4) . . . . ?
C82 C81 B C111 86.4(4) . . . . ?
C112 C111 B C101 47.6(5) . . . . ?
C116 C111 B C101 -139.7(4) . . . . ?
C112 C111 B C91 163.2(4) . . . . ?
C116 C111 B C91 -24.2(5) . . . . ?
C112 C111 B C81 -75.2(4) . . . . ?
C116 C111 B C81 97.4(4) . . . . ?

_refine_diff_density_max         1.078
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_riv15de
_database_code_depnum_ccdc_archive 'CCDC 1448845'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 B N2 P'
_chemical_formula_sum            'C40 H50 B N2 P'
_chemical_formula_weight         600.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7033(2)
_cell_length_b                   18.7813(3)
_cell_length_c                   17.9853(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3243(8)
_cell_angle_gamma                90
_cell_volume                     3612.46(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9630
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      72.49

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24968
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         72.510
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7118
_reflns_number_gt                6558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+1.0458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7118
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.15345(3) 0.29693(2) 0.24371(2) 0.02615(9) Uani 1 1 d . . . . .
N1 N 0.14914(9) 0.09960(5) 0.14302(5) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.18258(8) 0.10334(5) 0.26332(5) 0.02345(19) Uani 1 1 d . . . . .
C1 C 0.15714(10) 0.14619(6) 0.20249(6) 0.0227(2) Uani 1 1 d . . . . .
C2 C 0.16948(12) 0.02995(6) 0.16707(7) 0.0299(2) Uani 1 1 d . . . . .
H2 H 0.1689 -0.0114 0.1367 0.036 Uiso 1 1 calc R U . . .
C3 C 0.18990(11) 0.03206(6) 0.24057(6) 0.0283(2) Uani 1 1 d . . . . .
H3 H 0.2065 -0.0077 0.2721 0.034 Uiso 1 1 calc R U . . .
C4 C 0.13820(11) 0.21831(6) 0.19212(6) 0.0271(2) Uani 1 1 d . . . . .
H4 H 0.1083 0.2280 0.1427 0.033 Uiso 1 1 calc R U . . .
C11 C 0.13030(11) 0.12090(5) 0.06674(6) 0.0247(2) Uani 1 1 d . . . . .
C12 C 0.00786(11) 0.12739(6) 0.03763(6) 0.0275(2) Uani 1 1 d . . . . .
C13 C -0.00832(13) 0.14722(7) -0.03667(7) 0.0378(3) Uani 1 1 d . . . . .
H13 H -0.0904 0.1523 -0.0581 0.045 Uiso 1 1 calc R U . . .
C14 C 0.09348(15) 0.15955(8) -0.07966(7) 0.0429(3) Uani 1 1 d . . . . .
H14 H 0.0807 0.1724 -0.1305 0.051 Uiso 1 1 calc R U . . .
C15 C 0.21358(14) 0.15337(7) -0.04946(8) 0.0419(3) Uani 1 1 d . . . . .
H15 H 0.2826 0.1619 -0.0798 0.050 Uiso 1 1 calc R U . . .
C16 C 0.23480(12) 0.13480(6) 0.02518(7) 0.0331(3) Uani 1 1 d . . . . .
C17 C -0.10387(12) 0.11250(7) 0.08427(7) 0.0364(3) Uani 1 1 d . . . . .
H17 H -0.0751 0.1149 0.1378 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1533(2) 0.03782(10) 0.06916(14) 0.0765(6) Uani 1 1 d . . . . .
H18A H -0.2255 0.0289 0.0997 0.092 Uiso 1 1 calc R U . . .
H18B H -0.1787 0.0333 0.0164 0.092 Uiso 1 1 calc R U . . .
H18C H -0.0875 0.0030 0.0816 0.092 Uiso 1 1 calc R U . . .
C19 C -0.20783(14) 0.16724(10) 0.07186(10) 0.0577(4) Uani 1 1 d . . . . .
H19A H -0.2778 0.1554 0.1031 0.069 Uiso 1 1 calc R U . . .
H19B H -0.1760 0.2147 0.0851 0.069 Uiso 1 1 calc R U . . .
H19C H -0.2365 0.1668 0.0194 0.069 Uiso 1 1 calc R U . . .
C20A C 0.3661(7) 0.1343(4) 0.0670(3) 0.0350(11) Uani 0.626(6) 1 d . . P A 1
H20A H 0.3535 0.1292 0.1216 0.042 Uiso 0.626(6) 1 calc R U P A 1
C21A C 0.4377(3) 0.07050(17) 0.0411(3) 0.0645(13) Uani 0.626(6) 1 d . . P A 1
H21A H 0.3900 0.0271 0.0505 0.077 Uiso 0.626(6) 1 calc R U P A 1
H21B H 0.4508 0.0748 -0.0123 0.077 Uiso 0.626(6) 1 calc R U P A 1
H21C H 0.5188 0.0681 0.0683 0.077 Uiso 0.626(6) 1 calc R U P A 1
C22A C 0.4345(8) 0.2034(4) 0.0542(4) 0.0514(13) Uani 0.626(6) 1 d . . P A 1
H22A H 0.3846 0.2433 0.0719 0.062 Uiso 0.626(6) 1 calc R U P A 1
H22B H 0.5156 0.2025 0.0815 0.062 Uiso 0.626(6) 1 calc R U P A 1
H22C H 0.4475 0.2092 0.0009 0.062 Uiso 0.626(6) 1 calc R U P A 1
C20B C 0.3671(13) 0.1253(6) 0.0459(5) 0.037(2) Uani 0.374(6) 1 d . . P A 2
H20B H 0.3708 0.0909 0.0884 0.045 Uiso 0.374(6) 1 calc R U P A 2
C21B C 0.4583(4) 0.0969(3) -0.0118(4) 0.0578(17) Uani 0.374(6) 1 d . . P A 2
H21D H 0.5427 0.0937 0.0112 0.069 Uiso 0.374(6) 1 calc R U P A 2
H21E H 0.4311 0.0495 -0.0287 0.069 Uiso 0.374(6) 1 calc R U P A 2
H21F H 0.4587 0.1293 -0.0545 0.069 Uiso 0.374(6) 1 calc R U P A 2
C22B C 0.4189(14) 0.1965(8) 0.0767(6) 0.048(2) Uani 0.374(6) 1 d . . P A 2
H22D H 0.5078 0.1910 0.0909 0.057 Uiso 0.374(6) 1 calc R U P A 2
H22E H 0.4091 0.2334 0.0383 0.057 Uiso 0.374(6) 1 calc R U P A 2
H22F H 0.3729 0.2104 0.1204 0.057 Uiso 0.374(6) 1 calc R U P A 2
C31 C 0.19350(11) 0.12177(6) 0.34103(6) 0.0251(2) Uani 1 1 d . . . . .
C32 C 0.08423(11) 0.13669(6) 0.37826(7) 0.0298(2) Uani 1 1 d . . . . .
C33 C 0.09612(14) 0.14828(7) 0.45466(7) 0.0392(3) Uani 1 1 d . . . . .
H33 H 0.0238 0.1583 0.4817 0.047 Uiso 1 1 calc R U . . .
C34 C 0.21155(15) 0.14540(8) 0.49161(7) 0.0449(3) Uani 1 1 d . . . . .
H34 H 0.2179 0.1540 0.5437 0.054 Uiso 1 1 calc R U . . .
C35 C 0.31799(14) 0.13016(8) 0.45362(7) 0.0406(3) Uani 1 1 d . . . . .
H35 H 0.3966 0.1285 0.4800 0.049 Uiso 1 1 calc R U . . .
C36 C 0.31199(11) 0.11712(6) 0.37721(7) 0.0303(2) Uani 1 1 d . . . . .
C37 C -0.04277(12) 0.13857(7) 0.33716(8) 0.0357(3) Uani 1 1 d . . . . .
H37 H -0.0293 0.1573 0.2861 0.043 Uiso 1 1 calc R U . . .
C38 C -0.09827(14) 0.06411(8) 0.32820(11) 0.0550(4) Uani 1 1 d . . . . .
H38A H -0.1798 0.0672 0.3016 0.066 Uiso 1 1 calc R U . . .
H38B H -0.0420 0.0343 0.2999 0.066 Uiso 1 1 calc R U . . .
H38C H -0.1086 0.0430 0.3774 0.066 Uiso 1 1 calc R U . . .
C39 C -0.13590(14) 0.18812(9) 0.37310(10) 0.0511(4) Uani 1 1 d . . . . .
H39A H -0.2156 0.1871 0.3443 0.061 Uiso 1 1 calc R U . . .
H39B H -0.1491 0.1723 0.4241 0.061 Uiso 1 1 calc R U . . .
H39C H -0.1028 0.2368 0.3740 0.061 Uiso 1 1 calc R U . . .
C40 C 0.42787(12) 0.09669(7) 0.33550(8) 0.0366(3) Uani 1 1 d . . . . .
H40 H 0.4026 0.0575 0.3004 0.044 Uiso 1 1 calc R U . . .
C41 C 0.53456(14) 0.06792(10) 0.38594(10) 0.0558(4) Uani 1 1 d . . . . .
H41A H 0.6058 0.0559 0.3558 0.067 Uiso 1 1 calc R U . . .
H41B H 0.5599 0.1043 0.4226 0.067 Uiso 1 1 calc R U . . .
H41C H 0.5064 0.0252 0.4117 0.067 Uiso 1 1 calc R U . . .
C42 C 0.47508(14) 0.15803(9) 0.28815(9) 0.0500(4) Uani 1 1 d . . . . .
H42A H 0.5494 0.1426 0.2624 0.060 Uiso 1 1 calc R U . . .
H42B H 0.4095 0.1720 0.2514 0.060 Uiso 1 1 calc R U . . .
H42C H 0.4966 0.1987 0.3203 0.060 Uiso 1 1 calc R U . . .
C51 C 0.23562(11) 0.35375(6) 0.17909(7) 0.0291(2) Uani 1 1 d . . . . .
C52 C 0.36617(13) 0.35600(7) 0.18416(8) 0.0388(3) Uani 1 1 d . . . . .
H52 H 0.4101 0.3303 0.2224 0.047 Uiso 1 1 calc R U . . .
C53 C 0.43216(14) 0.39550(8) 0.13380(9) 0.0464(3) Uani 1 1 d . . . . .
H53 H 0.5209 0.3963 0.1375 0.056 Uiso 1 1 calc R U . . .
C54 C 0.36986(15) 0.43365(8) 0.07844(8) 0.0459(3) Uani 1 1 d . . . . .
H54 H 0.4155 0.4612 0.0445 0.055 Uiso 1 1 calc R U . . .
C55 C 0.24076(15) 0.43180(8) 0.07237(7) 0.0433(3) Uani 1 1 d . . . . .
H55 H 0.1976 0.4579 0.0340 0.052 Uiso 1 1 calc R U . . .
C56 C 0.17380(13) 0.39180(7) 0.12234(7) 0.0349(3) Uani 1 1 d . . . . .
H56 H 0.0851 0.3905 0.1176 0.042 Uiso 1 1 calc R U . . .
C61 C -0.00098(12) 0.33863(6) 0.24505(7) 0.0313(3) Uani 1 1 d . . . . .
C62 C -0.01247(15) 0.40665(8) 0.27526(8) 0.0447(3) Uani 1 1 d . . . . .
H62 H 0.0599 0.4312 0.2938 0.054 Uiso 1 1 calc R U . . .
C63 C -0.12927(17) 0.43866(9) 0.27829(10) 0.0577(4) Uani 1 1 d . . . . .
H63 H -0.1362 0.4854 0.2980 0.069 Uiso 1 1 calc R U . . .
C64 C -0.23494(16) 0.40296(10) 0.25285(10) 0.0558(4) Uani 1 1 d . . . . .
H64 H -0.3148 0.4245 0.2561 0.067 Uiso 1 1 calc R U . . .
C65 C -0.22476(15) 0.33614(9) 0.22270(10) 0.0540(4) Uani 1 1 d . . . . .
H65 H -0.2975 0.3118 0.2045 0.065 Uiso 1 1 calc R U . . .
C66 C -0.10797(13) 0.30398(7) 0.21879(9) 0.0425(3) Uani 1 1 d . . . . .
H66 H -0.1017 0.2577 0.1979 0.051 Uiso 1 1 calc R U . . .
B B 0.23166(18) 0.30558(8) 0.34152(9) 0.0426(4) Uani 1 1 d . . . . .
H1A H 0.3282(18) 0.2799(10) 0.3403(10) 0.065(5) Uiso 1 1 d . . . . .
H1B H 0.1679(17) 0.2806(10) 0.3824(10) 0.062(5) Uiso 1 1 d . . . . .
H1C H 0.2401(15) 0.3666(9) 0.3485(9) 0.048(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C4 1.7479(11) . ?
P C51 1.8292(12) . ?
P C61 1.8300(13) . ?
P B 1.9242(15) . ?
N1 C1 1.3819(14) . ?
N1 C2 1.3922(14) . ?
N1 C11 1.4354(14) . ?
N2 C1 1.3765(14) . ?
N2 C3 1.4030(14) . ?
N2 C31 1.4400(14) . ?
C1 C4 1.3811(15) . ?
C2 C3 1.3317(17) . ?
C11 C16 1.3949(17) . ?
C11 C12 1.3967(16) . ?
C12 C13 1.3912(17) . ?
C12 C17 1.5143(17) . ?
C13 C14 1.381(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.3966(19) . ?
C16 C20B 1.460(14) . ?
C16 C20A 1.568(7) . ?
C17 C18 1.520(2) . ?
C17 C19 1.525(2) . ?
C20A C21A 1.506(7) . ?
C20A C22A 1.512(11) . ?
C20B C22B 1.542(19) . ?
C20B C21B 1.549(12) . ?
C31 C32 1.3994(17) . ?
C31 C36 1.4044(16) . ?
C32 C33 1.3919(18) . ?
C32 C37 1.5212(17) . ?
C33 C34 1.380(2) . ?
C34 C35 1.382(2) . ?
C35 C36 1.3949(17) . ?
C36 C40 1.5243(18) . ?
C37 C38 1.5254(19) . ?
C37 C39 1.5263(18) . ?
C40 C41 1.5280(18) . ?
C40 C42 1.531(2) . ?
C51 C56 1.3912(18) . ?
C51 C52 1.3972(18) . ?
C52 C53 1.386(2) . ?
C53 C54 1.377(2) . ?
C54 C55 1.382(2) . ?
C55 C56 1.3921(19) . ?
C61 C66 1.3835(19) . ?
C61 C62 1.3957(18) . ?
C62 C63 1.390(2) . ?
C63 C64 1.377(3) . ?
C64 C65 1.373(3) . ?
C65 C66 1.393(2) . ?
B H1A 1.141(19) . ?
B H1B 1.125(19) . ?
B H1C 1.157(17) . ?

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
C4 P C51 101.10(5) . . ?
C4 P C61 107.67(6) . . ?
C51 P C61 102.50(5) . . ?
C4 P B 125.76(6) . . ?
C51 P B 109.21(7) . . ?
C61 P B 108.15(7) . . ?
C1 N1 C2 110.52(9) . . ?
C1 N1 C11 124.42(9) . . ?
C2 N1 C11 124.96(9) . . ?
C1 N2 C3 109.73(9) . . ?
C1 N2 C31 129.54(9) . . ?
C3 N2 C31 120.60(9) . . ?
N2 C1 C4 134.74(10) . . ?
N2 C1 N1 104.43(9) . . ?
C4 C1 N1 120.82(10) . . ?
C3 C2 N1 107.32(10) . . ?
C2 C3 N2 108.00(10) . . ?
C1 C4 P 138.31(9) . . ?
C16 C11 C12 122.91(11) . . ?
C16 C11 N1 118.67(10) . . ?
C12 C11 N1 118.42(10) . . ?
C13 C12 C11 117.50(11) . . ?
C13 C12 C17 120.74(11) . . ?
C11 C12 C17 121.76(11) . . ?
C14 C13 C12 120.82(12) . . ?
C15 C14 C13 120.61(12) . . ?
C14 C15 C16 120.79(12) . . ?
C11 C16 C15 117.33(12) . . ?
C11 C16 C20B 129.1(4) . . ?
C15 C16 C20B 113.2(4) . . ?
C11 C16 C20A 117.7(3) . . ?
C15 C16 C20A 124.8(3) . . ?
C12 C17 C18 110.39(12) . . ?
C12 C17 C19 112.48(12) . . ?
C18 C17 C19 110.46(14) . . ?
C21A C20A C22A 112.4(5) . . ?
C21A C20A C16 108.2(4) . . ?
C22A C20A C16 110.6(5) . . ?
C16 C20B C22B 108.4(10) . . ?
C16 C20B C21B 120.1(6) . . ?
C22B C20B C21B 108.2(9) . . ?
C32 C31 C36 123.18(11) . . ?
C32 C31 N2 118.43(10) . . ?
C36 C31 N2 118.10(10) . . ?
C33 C32 C31 117.32(12) . . ?
C33 C32 C37 121.35(12) . . ?
C31 C32 C37 121.32(11) . . ?
C34 C33 C32 120.90(13) . . ?
C33 C34 C35 120.66(12) . . ?
C34 C35 C36 121.17(13) . . ?
C35 C36 C31 116.76(12) . . ?
C35 C36 C40 121.54(11) . . ?
C31 C36 C40 121.68(11) . . ?
C32 C37 C38 111.51(11) . . ?
C32 C37 C39 113.23(12) . . ?
C38 C37 C39 110.21(12) . . ?
C36 C40 C41 113.60(12) . . ?
C36 C40 C42 112.20(11) . . ?
C41 C40 C42 109.92(12) . . ?
C56 C51 C52 118.49(12) . . ?
C56 C51 P 122.62(10) . . ?
C52 C51 P 118.79(10) . . ?
C53 C52 C51 120.55(13) . . ?
C54 C53 C52 120.42(14) . . ?
C53 C54 C55 119.83(13) . . ?
C54 C55 C56 120.12(14) . . ?
C51 C56 C55 120.58(13) . . ?
C66 C61 C62 118.60(13) . . ?
C66 C61 P 121.99(10) . . ?
C62 C61 P 119.39(11) . . ?
C63 C62 C61 120.31(15) . . ?
C64 C63 C62 120.27(15) . . ?
C65 C64 C63 119.93(14) . . ?
C64 C65 C66 120.14(16) . . ?
C61 C66 C65 120.73(14) . . ?
P B H1A 108.0(10) . . ?
P B H1B 108.0(10) . . ?
H1A B H1B 114.2(14) . . ?
P B H1C 102.2(8) . . ?
H1A B H1C 110.7(13) . . ?
H1B B H1C 112.9(13) . . ?

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
C3 N2 C1 C4 178.70(13) . . . . ?
C31 N2 C1 C4 2.8(2) . . . . ?
C3 N2 C1 N1 0.08(12) . . . . ?
C31 N2 C1 N1 -175.85(10) . . . . ?
C2 N1 C1 N2 -0.10(12) . . . . ?
C11 N1 C1 N2 -176.49(10) . . . . ?
C2 N1 C1 C4 -178.96(11) . . . . ?
C11 N1 C1 C4 4.65(17) . . . . ?
C1 N1 C2 C3 0.09(14) . . . . ?
C11 N1 C2 C3 176.45(11) . . . . ?
N1 C2 C3 N2 -0.04(14) . . . . ?
C1 N2 C3 C2 -0.03(13) . . . . ?
C31 N2 C3 C2 176.32(10) . . . . ?
N2 C1 C4 P 10.2(2) . . . . ?
N1 C1 C4 P -171.33(10) . . . . ?
C51 P C4 C1 132.68(14) . . . . ?
C61 P C4 C1 -120.22(14) . . . . ?
B P C4 C1 9.01(18) . . . . ?
C1 N1 C11 C16 89.94(14) . . . . ?
C2 N1 C11 C16 -85.93(14) . . . . ?
C1 N1 C11 C12 -89.49(13) . . . . ?
C2 N1 C11 C12 94.64(14) . . . . ?
C16 C11 C12 C13 1.39(17) . . . . ?
N1 C11 C12 C13 -179.20(10) . . . . ?
C16 C11 C12 C17 -179.50(11) . . . . ?
N1 C11 C12 C17 -0.10(16) . . . . ?
C11 C12 C13 C14 0.31(19) . . . . ?
C17 C12 C13 C14 -178.81(12) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C11 C16 C15 -2.44(18) . . . . ?
N1 C11 C16 C15 178.16(11) . . . . ?
C12 C11 C16 C20B -174.9(6) . . . . ?
N1 C11 C16 C20B 5.7(6) . . . . ?
C12 C11 C16 C20A 172.9(3) . . . . ?
N1 C11 C16 C20A -6.5(3) . . . . ?
C14 C15 C16 C11 1.8(2) . . . . ?
C14 C15 C16 C20B 175.4(5) . . . . ?
C14 C15 C16 C20A -173.1(3) . . . . ?
C13 C12 C17 C18 80.60(18) . . . . ?
C11 C12 C17 C18 -98.48(16) . . . . ?
C13 C12 C17 C19 -43.28(17) . . . . ?
C11 C12 C17 C19 137.65(12) . . . . ?
C11 C16 C20A C21A 110.9(4) . . . . ?
C15 C16 C20A C21A -74.2(5) . . . . ?
C11 C16 C20A C22A -125.6(4) . . . . ?
C15 C16 C20A C22A 49.3(6) . . . . ?
C11 C16 C20B C22B -94.3(8) . . . . ?
C15 C16 C20B C22B 93.0(6) . . . . ?
C11 C16 C20B C21B 140.7(6) . . . . ?
C15 C16 C20B C21B -32.0(10) . . . . ?
C1 N2 C31 C32 74.43(15) . . . . ?
C3 N2 C31 C32 -101.11(12) . . . . ?
C1 N2 C31 C36 -111.62(13) . . . . ?
C3 N2 C31 C36 72.84(14) . . . . ?
C36 C31 C32 C33 0.93(17) . . . . ?
N2 C31 C32 C33 174.55(10) . . . . ?
C36 C31 C32 C37 -177.76(11) . . . . ?
N2 C31 C32 C37 -4.14(16) . . . . ?
C31 C32 C33 C34 0.32(19) . . . . ?
C37 C32 C33 C34 179.01(12) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 C35 C36 C31 1.3(2) . . . . ?
C34 C35 C36 C40 -176.94(13) . . . . ?
C32 C31 C36 C35 -1.73(17) . . . . ?
N2 C31 C36 C35 -175.37(11) . . . . ?
C32 C31 C36 C40 176.53(11) . . . . ?
N2 C31 C36 C40 2.88(16) . . . . ?
C33 C32 C37 C38 -95.52(15) . . . . ?
C31 C32 C37 C38 83.11(15) . . . . ?
C33 C32 C37 C39 29.45(17) . . . . ?
C31 C32 C37 C39 -151.91(12) . . . . ?
C35 C36 C40 C41 19.61(18) . . . . ?
C31 C36 C40 C41 -158.56(12) . . . . ?
C35 C36 C40 C42 -105.83(15) . . . . ?
C31 C36 C40 C42 75.99(15) . . . . ?
C4 P C51 C56 83.70(11) . . . . ?
C61 P C51 C56 -27.42(11) . . . . ?
B P C51 C56 -141.95(11) . . . . ?
C4 P C51 C52 -92.61(10) . . . . ?
C61 P C51 C52 156.27(10) . . . . ?
B P C51 C52 41.74(12) . . . . ?
C56 C51 C52 C53 0.19(18) . . . . ?
P C51 C52 C53 176.65(10) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C52 C53 C54 C55 -0.9(2) . . . . ?
C53 C54 C55 C56 0.4(2) . . . . ?
C52 C51 C56 C55 -0.72(18) . . . . ?
P C51 C56 C55 -177.04(10) . . . . ?
C54 C55 C56 C51 0.4(2) . . . . ?
C4 P C61 C66 9.31(13) . . . . ?
C51 P C61 C66 115.43(11) . . . . ?
B P C61 C66 -129.27(12) . . . . ?
C4 P C61 C62 -172.51(11) . . . . ?
C51 P C61 C62 -66.39(11) . . . . ?
B P C61 C62 48.90(12) . . . . ?
C66 C61 C62 C63 -0.4(2) . . . . ?
P C61 C62 C63 -178.60(12) . . . . ?
C61 C62 C63 C64 1.3(2) . . . . ?
C62 C63 C64 C65 -1.6(3) . . . . ?
C63 C64 C65 C66 0.9(3) . . . . ?
C62 C61 C66 C65 -0.3(2) . . . . ?
P C61 C66 C65 177.92(12) . . . . ?
C64 C65 C66 C61 0.0(2) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_riv1571
_database_code_depnum_ccdc_archive 'CCDC 1448846'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_riv1571             
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: The reported formula (and weight) includes the contributions of 
the disordered solvent hexane molecules that were removed by use of the
SQUEEZE routine of PLATON.  See _platon_squeeze_details in this CIF for
further information.
;
_vrf_PLAT041_riv1571             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: The reported formula includes the contributions of 
the disordered solvent hexane molecules that were removed by use of the
SQUEEZE routine of PLATON.  See _platon_squeeze_details in this CIF for
further information.
;
_vrf_PLAT068_riv1571             
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...
RESPONSE: The reported formula (and F000) includes the contributions of 
the disordered solvent hexane molecules that were removed by use of the
SQUEEZE routine of PLATON.  See _platon_squeeze_details in this CIF for
further information.
;
_vrf_FORMU01_riv1571             
;
PROBLEM:  There is a discrepancy between the atom counts in the...
RESPONSE: The reported formula includes the contributions of 
the disordered solvent hexane molecules that were removed by use of the
SQUEEZE routine of PLATON.  See _platon_squeeze_details in this CIF for
further information.
;
_vrf_CELLZ01_riv1571             
;
PROBLEM:  Difference between formula and atom_site contents detected.
RESPONSE: The reported formula includes the contributions of 
the disordered solvent hexane molecules that were removed by use of the
SQUEEZE routine of PLATON.  See _platon_squeeze_details in this CIF for
further information.
;

# end Validation Reply Form  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H54 B N2 P, 0.25(C6 H14)'
_chemical_formula_sum            'C35.50 H57.50 B N2 P'
_chemical_formula_weight         554.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   42.1750(6)
_cell_length_b                   42.1750(6)
_cell_length_c                   10.4933(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16164.1(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      73.79

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             5481
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38050
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         74.054
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7292
_reflns_number_gt                6290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+12.0247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7292
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.80798(2) 0.58954(2) 0.49824(3) 0.02689(12) Uani 1 1 d . . . . .
N1 N 0.70061(3) 0.56619(3) 0.47478(11) 0.0299(3) Uani 1 1 d . . . . .
N2 N 0.71269(3) 0.52336(3) 0.42106(11) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.72916(3) 0.55879(4) 0.46643(12) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.66819(4) 0.53660(4) 0.43089(16) 0.0381(3) Uani 1 1 d . . . . .
H2 H 0.6451 0.5353 0.4256 0.046 Uiso 1 1 calc R U . . .
C3 C 0.67547(4) 0.51053(4) 0.39770(16) 0.0384(3) Uani 1 1 d . . . . .
H3 H 0.6584 0.4872 0.3639 0.046 Uiso 1 1 calc R U . . .
C4 C 0.76424(4) 0.58462(4) 0.50035(14) 0.0295(3) Uani 1 1 d . . . . .
H4 H 0.7649 0.6058 0.5347 0.035 Uiso 1 1 calc R U . . .
C5 C 0.82638(4) 0.61070(4) 0.65516(13) 0.0329(3) Uani 1 1 d . . . . .
H5 H 0.8200 0.6304 0.6682 0.040 Uiso 1 1 calc R U . . .
C6 C 0.80779(5) 0.58255(5) 0.76080(16) 0.0463(4) Uani 1 1 d . . . . .
H6A H 0.7812 0.5714 0.7531 0.056 Uiso 1 1 calc R U . . .
H6B H 0.8146 0.5635 0.7534 0.056 Uiso 1 1 calc R U . . .
H6C H 0.8157 0.5946 0.8439 0.056 Uiso 1 1 calc R U . . .
C7 C 0.86794(4) 0.62855(5) 0.66491(18) 0.0493(4) Uani 1 1 d . . . . .
H7A H 0.8794 0.6465 0.5963 0.059 Uiso 1 1 calc R U . . .
H7B H 0.8761 0.6408 0.7475 0.059 Uiso 1 1 calc R U . . .
H7C H 0.8750 0.6097 0.6571 0.059 Uiso 1 1 calc R U . . .
C8 C 0.83559(4) 0.62671(4) 0.38416(15) 0.0396(4) Uani 1 1 d . . . . .
H8 H 0.8615 0.6323 0.3919 0.048 Uiso 1 1 calc R U . . .
C9 C 0.83542(6) 0.66212(5) 0.40895(17) 0.0503(4) Uani 1 1 d . . . . .
H9A H 0.8434 0.6702 0.4965 0.060 Uiso 1 1 calc R U . . .
H9B H 0.8521 0.6810 0.3493 0.060 Uiso 1 1 calc R U . . .
H9C H 0.8106 0.6580 0.3970 0.060 Uiso 1 1 calc R U . . .
C10 C 0.82318(7) 0.61364(6) 0.24804(17) 0.0625(6) Uani 1 1 d . . . . .
H10A H 0.8234 0.5908 0.2332 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7983 0.6094 0.2356 0.075 Uiso 1 1 calc R U . . .
H10C H 0.8399 0.6324 0.1879 0.075 Uiso 1 1 calc R U . . .
C11 C 0.70375(4) 0.60005(4) 0.51602(14) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.70676(4) 0.62533(4) 0.42373(15) 0.0373(3) Uani 1 1 d . . . . .
C13 C 0.70747(5) 0.65710(5) 0.46670(18) 0.0436(4) Uani 1 1 d . . . . .
H13 H 0.7092 0.6747 0.4066 0.052 Uiso 1 1 calc R U . . .
C14 C 0.70574(4) 0.66316(4) 0.59458(17) 0.0426(4) Uani 1 1 d . . . . .
H14 H 0.7060 0.6848 0.6217 0.051 Uiso 1 1 calc R U . . .
C15 C 0.70360(4) 0.63821(4) 0.68359(15) 0.0379(3) Uani 1 1 d . . . . .
H15 H 0.7029 0.6431 0.7716 0.045 Uiso 1 1 calc R U . . .
C16 C 0.70247(4) 0.60583(4) 0.64698(14) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.70850(6) 0.61897(6) 0.28192(17) 0.0556(5) Uani 1 1 d . . . . .
H17 H 0.7126 0.5977 0.2716 0.067 Uiso 1 1 calc R U . . .
C18 C 0.67231(8) 0.60926(7) 0.2176(2) 0.0770(7) Uani 1 1 d . . . . .
H18A H 0.6739 0.6053 0.1264 0.092 Uiso 1 1 calc R U . . .
H18B H 0.6525 0.5869 0.2559 0.092 Uiso 1 1 calc R U . . .
H18C H 0.6673 0.6294 0.2292 0.092 Uiso 1 1 calc R U . . .
C19 C 0.74005(8) 0.65209(9) 0.2167(2) 0.0896(9) Uani 1 1 d . . . . .
H19A H 0.7402 0.6469 0.1257 0.108 Uiso 1 1 calc R U . . .
H19B H 0.7369 0.6734 0.2272 0.108 Uiso 1 1 calc R U . . .
H19C H 0.7633 0.6572 0.2553 0.108 Uiso 1 1 calc R U . . .
C20 C 0.69894(5) 0.57777(5) 0.74470(15) 0.0423(4) Uani 1 1 d . . . . .
H20 H 0.7078 0.5622 0.7039 0.051 Uiso 1 1 calc R U . . .
C21 C 0.65884(7) 0.55276(7) 0.7808(3) 0.0810(8) Uani 1 1 d . . . . .
H21A H 0.6570 0.5348 0.8440 0.097 Uiso 1 1 calc R U . . .
H21B H 0.6490 0.5675 0.8170 0.097 Uiso 1 1 calc R U . . .
H21C H 0.6448 0.5400 0.7047 0.097 Uiso 1 1 calc R U . . .
C22 C 0.72221(8) 0.59510(7) 0.8623(2) 0.0757(7) Uani 1 1 d . . . . .
H22A H 0.7189 0.5759 0.9221 0.091 Uiso 1 1 calc R U . . .
H22B H 0.7480 0.6094 0.8375 0.091 Uiso 1 1 calc R U . . .
H22C H 0.7147 0.6112 0.9030 0.091 Uiso 1 1 calc R U . . .
C31 C 0.72646(3) 0.49864(4) 0.40007(12) 0.0258(3) Uani 1 1 d . . . . .
C32 C 0.73296(4) 0.49250(4) 0.27424(13) 0.0292(3) Uani 1 1 d . . . . .
C33 C 0.74035(4) 0.46413(4) 0.25289(15) 0.0359(3) Uani 1 1 d . . . . .
H33 H 0.7444 0.4589 0.1683 0.043 Uiso 1 1 calc R U . . .
C34 C 0.74183(4) 0.44358(4) 0.35209(16) 0.0402(4) Uani 1 1 d . . . . .
H34 H 0.7467 0.4243 0.3355 0.048 Uiso 1 1 calc R U . . .
C35 C 0.73625(4) 0.45090(4) 0.47577(15) 0.0376(3) Uani 1 1 d . . . . .
H35 H 0.7378 0.4368 0.5436 0.045 Uiso 1 1 calc R U . . .
C36 C 0.72835(4) 0.47856(4) 0.50292(13) 0.0301(3) Uani 1 1 d . . . . .
C37 C 0.73222(5) 0.51512(4) 0.16304(14) 0.0392(3) Uani 1 1 d . . . . .
H37 H 0.7327 0.5374 0.1981 0.047 Uiso 1 1 calc R U . . .
C38 C 0.69723(5) 0.49385(6) 0.08322(18) 0.0568(5) Uani 1 1 d . . . . .
H38A H 0.6976 0.5092 0.0124 0.068 Uiso 1 1 calc R U . . .
H38B H 0.6959 0.4716 0.0494 0.068 Uiso 1 1 calc R U . . .
H38C H 0.6758 0.4872 0.1369 0.068 Uiso 1 1 calc R U . . .
C39 C 0.76580(5) 0.52765(6) 0.07715(16) 0.0524(5) Uani 1 1 d . . . . .
H39A H 0.7646 0.5422 0.0064 0.063 Uiso 1 1 calc R U . . .
H39B H 0.7881 0.5426 0.1268 0.063 Uiso 1 1 calc R U . . .
H39C H 0.7662 0.5062 0.0434 0.063 Uiso 1 1 calc R U . . .
C40 C 0.72189(4) 0.48650(5) 0.63910(14) 0.0395(4) Uani 1 1 d . . . . .
H40 H 0.7311 0.5134 0.6454 0.047 Uiso 1 1 calc R U . . .
C41 C 0.68129(5) 0.46662(7) 0.67191(17) 0.0635(6) Uani 1 1 d . . . . .
H41A H 0.6781 0.4723 0.7599 0.076 Uiso 1 1 calc R U . . .
H41B H 0.6684 0.4746 0.6139 0.076 Uiso 1 1 calc R U . . .
H41C H 0.6712 0.4402 0.6630 0.076 Uiso 1 1 calc R U . . .
C42 C 0.74290(6) 0.47721(6) 0.73712(16) 0.0554(5) Uani 1 1 d . . . . .
H42A H 0.7690 0.4901 0.7152 0.066 Uiso 1 1 calc R U . . .
H42B H 0.7396 0.4848 0.8221 0.066 Uiso 1 1 calc R U . . .
H42C H 0.7335 0.4508 0.7368 0.066 Uiso 1 1 calc R U . . .
B B 0.81776(5) 0.55049(5) 0.4664(2) 0.0421(4) Uani 1 1 d . . . . .
H1BA H 0.8061(6) 0.5308(6) 0.543(2) 0.059(6) Uiso 1 1 d . . . . .
H1BB H 0.8493(6) 0.5657(6) 0.474(2) 0.060(6) Uiso 1 1 d . . . . .
H1BC H 0.8066(5) 0.5389(5) 0.3709(19) 0.050(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C4 1.7504(14) . ?
P C5 1.8486(14) . ?
P C8 1.8495(16) . ?
P B 1.9166(18) . ?
N1 C1 1.3896(16) . ?
N1 C2 1.3903(17) . ?
N1 C11 1.4335(17) . ?
N2 C1 1.3799(16) . ?
N2 C3 1.4027(17) . ?
N2 C31 1.4412(16) . ?
C1 C4 1.3749(18) . ?
C2 C3 1.327(2) . ?
C5 C6 1.524(2) . ?
C5 C7 1.526(2) . ?
C8 C9 1.520(2) . ?
C8 C10 1.526(2) . ?
C11 C12 1.398(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.400(2) . ?
C12 C17 1.520(2) . ?
C13 C14 1.375(3) . ?
C14 C15 1.376(2) . ?
C15 C16 1.397(2) . ?
C16 C20 1.516(2) . ?
C17 C18 1.526(3) . ?
C17 C19 1.527(4) . ?
C20 C22 1.517(3) . ?
C20 C21 1.527(3) . ?
C31 C36 1.3987(19) . ?
C31 C32 1.3989(18) . ?
C32 C33 1.397(2) . ?
C32 C37 1.517(2) . ?
C33 C34 1.376(2) . ?
C34 C35 1.381(2) . ?
C35 C36 1.393(2) . ?
C36 C40 1.5230(19) . ?
C37 C39 1.532(2) . ?
C37 C38 1.536(2) . ?
C40 C41 1.522(2) . ?
C40 C42 1.531(2) . ?

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
C4 P C5 102.07(7) . . ?
C4 P C8 106.76(7) . . ?
C5 P C8 103.47(7) . . ?
C4 P B 124.56(7) . . ?
C5 P B 110.56(8) . . ?
C8 P B 107.50(8) . . ?
C1 N1 C2 110.55(11) . . ?
C1 N1 C11 125.74(11) . . ?
C2 N1 C11 123.63(11) . . ?
C1 N2 C3 109.77(11) . . ?
C1 N2 C31 132.01(11) . . ?
C3 N2 C31 118.17(11) . . ?
C4 C1 N2 134.99(12) . . ?
C4 C1 N1 121.03(12) . . ?
N2 C1 N1 103.98(11) . . ?
C3 C2 N1 107.44(12) . . ?
C2 C3 N2 108.20(12) . . ?
C1 C4 P 138.02(11) . . ?
C6 C5 C7 110.61(13) . . ?
C6 C5 P 110.09(10) . . ?
C7 C5 P 113.52(11) . . ?
C9 C8 C10 110.22(16) . . ?
C9 C8 P 114.31(11) . . ?
C10 C8 P 110.05(12) . . ?
C12 C11 C16 122.90(13) . . ?
C12 C11 N1 118.59(12) . . ?
C16 C11 N1 118.48(13) . . ?
C11 C12 C13 117.20(14) . . ?
C11 C12 C17 122.50(14) . . ?
C13 C12 C17 120.29(15) . . ?
C14 C13 C12 120.99(16) . . ?
C13 C14 C15 120.63(14) . . ?
C14 C15 C16 121.22(14) . . ?
C15 C16 C11 117.03(14) . . ?
C15 C16 C20 121.29(14) . . ?
C11 C16 C20 121.66(13) . . ?
C12 C17 C18 110.52(18) . . ?
C12 C17 C19 111.97(18) . . ?
C18 C17 C19 110.16(19) . . ?
C16 C20 C22 112.74(16) . . ?
C16 C20 C21 110.48(16) . . ?
C22 C20 C21 110.91(19) . . ?
C36 C31 C32 122.70(12) . . ?
C36 C31 N2 119.06(12) . . ?
C32 C31 N2 117.75(12) . . ?
C33 C32 C31 117.29(13) . . ?
C33 C32 C37 119.91(13) . . ?
C31 C32 C37 122.80(13) . . ?
C34 C33 C32 121.20(13) . . ?
C33 C34 C35 120.24(14) . . ?
C34 C35 C36 121.20(14) . . ?
C35 C36 C31 117.33(13) . . ?
C35 C36 C40 121.32(14) . . ?
C31 C36 C40 121.34(13) . . ?
C32 C37 C39 111.29(14) . . ?
C32 C37 C38 111.59(14) . . ?
C39 C37 C38 109.45(14) . . ?
C41 C40 C36 111.51(13) . . ?
C41 C40 C42 110.05(15) . . ?
C36 C40 C42 112.59(14) . . ?

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
C3 N2 C1 C4 -177.52(16) . . . . ?
C31 N2 C1 C4 5.1(3) . . . . ?
C3 N2 C1 N1 2.50(15) . . . . ?
C31 N2 C1 N1 -174.85(13) . . . . ?
C2 N1 C1 C4 177.70(14) . . . . ?
C11 N1 C1 C4 0.8(2) . . . . ?
C2 N1 C1 N2 -2.32(16) . . . . ?
C11 N1 C1 N2 -179.19(13) . . . . ?
C1 N1 C2 C3 1.27(19) . . . . ?
C11 N1 C2 C3 178.23(14) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
C1 N2 C3 C2 -1.84(19) . . . . ?
C31 N2 C3 C2 175.93(14) . . . . ?
N2 C1 C4 P 4.8(3) . . . . ?
N1 C1 C4 P -175.23(13) . . . . ?
C5 P C4 C1 -137.63(17) . . . . ?
C8 P C4 C1 114.12(17) . . . . ?
B P C4 C1 -12.0(2) . . . . ?
C4 P C5 C6 72.61(12) . . . . ?
C8 P C5 C6 -176.63(12) . . . . ?
B P C5 C6 -61.80(13) . . . . ?
C4 P C5 C7 -162.79(12) . . . . ?
C8 P C5 C7 -52.03(14) . . . . ?
B P C5 C7 62.81(14) . . . . ?
C4 P C8 C9 52.84(14) . . . . ?
C5 P C8 C9 -54.42(14) . . . . ?
B P C8 C9 -171.43(13) . . . . ?
C4 P C8 C10 -71.81(15) . . . . ?
C5 P C8 C10 -179.07(14) . . . . ?
B P C8 C10 63.92(16) . . . . ?
C1 N1 C11 C12 97.23(16) . . . . ?
C2 N1 C11 C12 -79.26(19) . . . . ?
C1 N1 C11 C16 -84.80(17) . . . . ?
C2 N1 C11 C16 98.71(17) . . . . ?
C16 C11 C12 C13 -1.8(2) . . . . ?
N1 C11 C12 C13 176.10(13) . . . . ?
C16 C11 C12 C17 179.39(15) . . . . ?
N1 C11 C12 C17 -2.7(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C17 C12 C13 C14 179.68(16) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C14 C15 C16 C20 -178.10(14) . . . . ?
C12 C11 C16 C15 1.3(2) . . . . ?
N1 C11 C16 C15 -176.61(12) . . . . ?
C12 C11 C16 C20 179.57(14) . . . . ?
N1 C11 C16 C20 1.69(19) . . . . ?
C11 C12 C17 C18 105.9(2) . . . . ?
C13 C12 C17 C18 -72.9(2) . . . . ?
C11 C12 C17 C19 -130.9(2) . . . . ?
C13 C12 C17 C19 50.3(2) . . . . ?
C15 C16 C20 C22 -41.2(2) . . . . ?
C11 C16 C20 C22 140.58(17) . . . . ?
C15 C16 C20 C21 83.5(2) . . . . ?
C11 C16 C20 C21 -94.7(2) . . . . ?
C1 N2 C31 C36 82.43(19) . . . . ?
C3 N2 C31 C36 -94.74(16) . . . . ?
C1 N2 C31 C32 -105.48(16) . . . . ?
C3 N2 C31 C32 77.35(17) . . . . ?
C36 C31 C32 C33 2.2(2) . . . . ?
N2 C31 C32 C33 -169.54(12) . . . . ?
C36 C31 C32 C37 -177.82(13) . . . . ?
N2 C31 C32 C37 10.39(19) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C37 C32 C33 C34 178.85(14) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C33 C34 C35 C36 1.2(2) . . . . ?
C34 C35 C36 C31 -0.3(2) . . . . ?
C34 C35 C36 C40 179.52(14) . . . . ?
C32 C31 C36 C35 -1.5(2) . . . . ?
N2 C31 C36 C35 170.16(12) . . . . ?
C32 C31 C36 C40 178.69(13) . . . . ?
N2 C31 C36 C40 -9.62(19) . . . . ?
C33 C32 C37 C39 -47.72(19) . . . . ?
C31 C32 C37 C39 132.34(15) . . . . ?
C33 C32 C37 C38 74.86(19) . . . . ?
C31 C32 C37 C38 -105.07(17) . . . . ?
C35 C36 C40 C41 -94.96(19) . . . . ?
C31 C36 C40 C41 84.81(19) . . . . ?
C35 C36 C40 C42 29.3(2) . . . . ?
C31 C36 C40 C42 -150.92(15) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_riv15hc
_database_code_depnum_ccdc_archive 'CCDC 1448847'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H51 Au Cl N2 P'
_chemical_formula_sum            'C34 H51 Au Cl N2 P'
_chemical_formula_weight         751.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4781(4)
_cell_length_b                   16.3684(6)
_cell_length_c                   20.9256(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.6635(4)
_cell_angle_gamma                90
_cell_volume                     3514.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    4.330
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.548
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3957
_exptl_absorpt_correction_T_max  0.6336
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32818
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8717
_reflns_number_gt                7584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8717
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25016(2) 0.10117(2) 0.01750(2) 0.03120(3) Uani 1 1 d . . . . .
Cl Cl 0.19273(5) 0.15922(3) -0.08432(3) 0.04129(13) Uani 1 1 d . . . . .
P P 0.31469(5) 0.02842(3) 0.10868(2) 0.02951(11) Uani 1 1 d . . . . .
N1 N 0.37033(16) 0.22782(10) 0.18328(8) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.45509(15) 0.16345(9) 0.27339(8) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.39046(17) 0.15052(11) 0.20954(9) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.4236(2) 0.28575(13) 0.23064(11) 0.0460(6) Uani 1 1 d . . . . .
H2 H 0.4233 0.3433 0.2245 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4744(2) 0.24666(12) 0.28553(11) 0.0404(5) Uani 1 1 d . . . . .
H3 H 0.5162 0.2709 0.3256 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3588(2) 0.07322(12) 0.18562(9) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.3618 0.0344 0.2196 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4577(2) -0.03195(12) 0.09758(10) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.4338 -0.0600 0.0544 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5700(2) 0.02614(15) 0.09418(12) 0.0444(5) Uani 1 1 d . . . . .
H6A H 0.5409 0.0676 0.0606 0.053 Uiso 1 1 calc R U . . .
H6B H 0.5986 0.0529 0.1366 0.053 Uiso 1 1 calc R U . . .
H6C H 0.6428 -0.0048 0.0832 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4981(3) -0.09810(13) 0.14944(13) 0.0473(6) Uani 1 1 d . . . . .
H7A H 0.4239 -0.1342 0.1503 0.057 Uiso 1 1 calc R U . . .
H7B H 0.5702 -0.1300 0.1389 0.057 Uiso 1 1 calc R U . . .
H7C H 0.5260 -0.0724 0.1923 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1906(2) -0.04811(13) 0.11818(11) 0.0393(5) Uani 1 1 d . . . . .
H8 H 0.2271 -0.0826 0.1570 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1584(3) -0.10421(14) 0.05833(14) 0.0542(7) Uani 1 1 d . . . . .
H9A H 0.2383 -0.1305 0.0512 0.065 Uiso 1 1 calc R U . . .
H9B H 0.0961 -0.1461 0.0657 0.065 Uiso 1 1 calc R U . . .
H9C H 0.1201 -0.0718 0.0198 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0695(2) -0.00611(16) 0.13094(15) 0.0561(7) Uani 1 1 d . . . . .
H10A H 0.0929 0.0292 0.1693 0.067 Uiso 1 1 calc R U . . .
H10B H 0.0306 0.0269 0.0929 0.067 Uiso 1 1 calc R U . . .
H10C H 0.0066 -0.0473 0.1388 0.067 Uiso 1 1 calc R U . . .
C11 C 0.29850(19) 0.25515(11) 0.12072(9) 0.0286(4) Uani 1 1 d . . . . .
C12 C 0.3689(2) 0.28365(12) 0.07502(11) 0.0342(5) Uani 1 1 d . . . . .
C13 C 0.2996(3) 0.32162(13) 0.01936(11) 0.0432(5) Uani 1 1 d . . . . .
H13 H 0.3452 0.3432 -0.0118 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1660(3) 0.32857(14) 0.00850(11) 0.0449(6) Uani 1 1 d . . . . .
H14 H 0.1204 0.3552 -0.0297 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0983(2) 0.29719(13) 0.05273(11) 0.0403(5) Uani 1 1 d . . . . .
H15 H 0.0059 0.3006 0.0437 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1621(2) 0.26064(12) 0.11031(10) 0.0316(4) Uani 1 1 d . . . . .
C17 C 0.5159(2) 0.27270(14) 0.08424(13) 0.0460(6) Uani 1 1 d . . . . .
H17 H 0.5433 0.2309 0.1192 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5556(3) 0.24160(17) 0.02228(14) 0.0597(7) Uani 1 1 d . . . . .
H18A H 0.6505 0.2354 0.0302 0.072 Uiso 1 1 calc R U . . .
H18B H 0.5141 0.1886 0.0101 0.072 Uiso 1 1 calc R U . . .
H18C H 0.5276 0.2808 -0.0132 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5886(3) 0.35210(19) 0.1065(2) 0.0845(11) Uani 1 1 d . . . . .
H19A H 0.6826 0.3430 0.1120 0.101 Uiso 1 1 calc R U . . .
H19B H 0.5613 0.3947 0.0737 0.101 Uiso 1 1 calc R U . . .
H19C H 0.5684 0.3694 0.1482 0.101 Uiso 1 1 calc R U . . .
C20 C 0.0866(2) 0.23110(15) 0.16090(11) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.1329 0.1821 0.1829 0.050 Uiso 1 1 calc R U . . .
C21 C -0.0529(2) 0.20577(18) 0.13132(15) 0.0578(7) Uani 1 1 d . . . . .
H21A H -0.0964 0.1874 0.1661 0.069 Uiso 1 1 calc R U . . .
H21B H -0.1002 0.2525 0.1087 0.069 Uiso 1 1 calc R U . . .
H21C H -0.0519 0.1611 0.1002 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0853(3) 0.29613(19) 0.21308(14) 0.0658(8) Uani 1 1 d . . . . .
H22A H 0.0363 0.2758 0.2450 0.079 Uiso 1 1 calc R U . . .
H22B H 0.1749 0.3085 0.2351 0.079 Uiso 1 1 calc R U . . .
H22C H 0.0437 0.3459 0.1926 0.079 Uiso 1 1 calc R U . . .
C31 C 0.50087(19) 0.10021(10) 0.31976(10) 0.0259(4) Uani 1 1 d . . . . .
C32 C 0.63006(19) 0.07387(13) 0.32740(10) 0.0306(4) Uani 1 1 d . . . . .
C33 C 0.6728(2) 0.01524(13) 0.37544(11) 0.0391(5) Uani 1 1 d . . . . .
H33 H 0.7606 -0.0030 0.3826 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5907(2) -0.01650(13) 0.41239(11) 0.0411(5) Uani 1 1 d . . . . .
H34 H 0.6223 -0.0561 0.4450 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4630(2) 0.00855(13) 0.40265(10) 0.0360(5) Uani 1 1 d . . . . .
H35 H 0.4068 -0.0149 0.4280 0.043 Uiso 1 1 calc R U . . .
C36 C 0.41475(19) 0.06740(13) 0.35641(10) 0.0301(4) Uani 1 1 d . . . . .
C37 C 0.7227(2) 0.10680(13) 0.28624(12) 0.0397(5) Uani 1 1 d . . . . .
H37 H 0.6697 0.1369 0.2484 0.048 Uiso 1 1 calc R U . . .
C38 C 0.7952(2) 0.03841(16) 0.25929(12) 0.0489(6) Uani 1 1 d . . . . .
H38A H 0.8537 0.0619 0.2331 0.059 Uiso 1 1 calc R U . . .
H38B H 0.8462 0.0070 0.2955 0.059 Uiso 1 1 calc R U . . .
H38C H 0.7323 0.0023 0.2319 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8197(3) 0.16730(17) 0.32544(15) 0.0633(8) Uani 1 1 d . . . . .
H39A H 0.8783 0.1877 0.2980 0.076 Uiso 1 1 calc R U . . .
H39B H 0.7720 0.2132 0.3396 0.076 Uiso 1 1 calc R U . . .
H39C H 0.8707 0.1397 0.3638 0.076 Uiso 1 1 calc R U . . .
C40 C 0.2738(2) 0.09553(14) 0.34664(13) 0.0425(6) Uani 1 1 d . . . . .
H40 H 0.2530 0.1253 0.3041 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1818(3) 0.0234(2) 0.3417(2) 0.0984(13) Uani 1 1 d . . . . .
H41A H 0.1968 -0.0133 0.3070 0.118 Uiso 1 1 calc R U . . .
H41B H 0.1975 -0.0061 0.3833 0.118 Uiso 1 1 calc R U . . .
H41C H 0.0916 0.0430 0.3317 0.118 Uiso 1 1 calc R U . . .
C42 C 0.2569(3) 0.1553(2) 0.39929(17) 0.0903(12) Uani 1 1 d . . . . .
H42A H 0.3185 0.2006 0.4004 0.108 Uiso 1 1 calc R U . . .
H42B H 0.1676 0.1766 0.3900 0.108 Uiso 1 1 calc R U . . .
H42C H 0.2736 0.1275 0.4417 0.108 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 2.2348(5) . ?
Au Cl 2.2991(5) . ?
P C4 1.7442(19) . ?
P C8 1.845(2) . ?
P C5 1.848(2) . ?
N1 C1 1.379(2) . ?
N1 C2 1.403(3) . ?
N1 C11 1.443(2) . ?
N2 C1 1.387(2) . ?
N2 C3 1.393(2) . ?
N2 C31 1.434(2) . ?
C1 C4 1.376(3) . ?
C2 C3 1.329(3) . ?
C5 C6 1.526(3) . ?
C5 C7 1.531(3) . ?
C8 C10 1.514(3) . ?
C8 C9 1.535(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.524(3) . ?
C13 C14 1.377(4) . ?
C14 C15 1.374(3) . ?
C15 C16 1.389(3) . ?
C16 C20 1.522(3) . ?
C17 C18 1.527(4) . ?
C17 C19 1.531(3) . ?
C20 C21 1.526(3) . ?
C20 C22 1.527(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.396(3) . ?
C32 C37 1.521(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.386(3) . ?
C36 C40 1.521(3) . ?
C37 C38 1.524(3) . ?
C37 C39 1.533(3) . ?
C40 C42 1.510(4) . ?
C40 C41 1.514(4) . ?

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 171.40(2) . . ?
C4 P C8 104.31(10) . . ?
C4 P C5 105.69(10) . . ?
C8 P C5 104.91(10) . . ?
C4 P Au 122.82(7) . . ?
C8 P Au 110.83(7) . . ?
C5 P Au 106.89(7) . . ?
C1 N1 C2 109.37(16) . . ?
C1 N1 C11 130.99(16) . . ?
C2 N1 C11 119.42(16) . . ?
C1 N2 C3 110.48(16) . . ?
C1 N2 C31 124.99(15) . . ?
C3 N2 C31 124.48(16) . . ?
C4 C1 N1 133.83(17) . . ?
C4 C1 N2 121.71(16) . . ?
N1 C1 N2 104.45(15) . . ?
C3 C2 N1 108.53(18) . . ?
C2 C3 N2 107.16(18) . . ?
C1 C4 P 136.20(15) . . ?
C6 C5 C7 111.6(2) . . ?
C6 C5 P 108.98(14) . . ?
C7 C5 P 113.85(16) . . ?
C10 C8 C9 111.2(2) . . ?
C10 C8 P 110.17(16) . . ?
C9 C8 P 111.23(18) . . ?
C12 C11 C16 122.20(18) . . ?
C12 C11 N1 118.20(17) . . ?
C16 C11 N1 119.23(18) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C17 120.2(2) . . ?
C11 C12 C17 122.21(19) . . ?
C14 C13 C12 121.1(2) . . ?
C15 C14 C13 120.3(2) . . ?
C14 C15 C16 121.5(2) . . ?
C15 C16 C11 117.2(2) . . ?
C15 C16 C20 120.92(19) . . ?
C11 C16 C20 121.80(18) . . ?
C12 C17 C18 111.9(2) . . ?
C12 C17 C19 111.5(2) . . ?
C18 C17 C19 109.7(2) . . ?
C16 C20 C21 113.2(2) . . ?
C16 C20 C22 110.9(2) . . ?
C21 C20 C22 109.4(2) . . ?
C32 C31 C36 122.25(18) . . ?
C32 C31 N2 118.93(18) . . ?
C36 C31 N2 118.81(17) . . ?
C33 C32 C31 117.16(19) . . ?
C33 C32 C37 120.18(18) . . ?
C31 C32 C37 122.66(18) . . ?
C34 C33 C32 121.4(2) . . ?
C33 C34 C35 120.4(2) . . ?
C34 C35 C36 121.1(2) . . ?
C35 C36 C31 117.61(18) . . ?
C35 C36 C40 120.74(19) . . ?
C31 C36 C40 121.65(19) . . ?
C32 C37 C38 111.86(18) . . ?
C32 C37 C39 110.8(2) . . ?
C38 C37 C39 110.3(2) . . ?
C42 C40 C41 112.8(3) . . ?
C42 C40 C36 110.6(2) . . ?
C41 C40 C36 111.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl Au P C4 158.02(14) . . . . ?
Cl Au P C8 -77.91(16) . . . . ?
Cl Au P C5 35.87(16) . . . . ?
C2 N1 C1 C4 179.7(2) . . . . ?
C11 N1 C1 C4 5.1(4) . . . . ?
C2 N1 C1 N2 0.7(2) . . . . ?
C11 N1 C1 N2 -173.86(19) . . . . ?
C3 N2 C1 C4 -179.47(19) . . . . ?
C31 N2 C1 C4 3.1(3) . . . . ?
C3 N2 C1 N1 -0.3(2) . . . . ?
C31 N2 C1 N1 -177.79(17) . . . . ?
C1 N1 C2 C3 -0.8(3) . . . . ?
C11 N1 C2 C3 174.5(2) . . . . ?
N1 C2 C3 N2 0.6(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C31 N2 C3 C2 177.3(2) . . . . ?
N1 C1 C4 P 18.9(4) . . . . ?
N2 C1 C4 P -162.27(17) . . . . ?
C8 P C4 C1 -142.2(2) . . . . ?
C5 P C4 C1 107.5(2) . . . . ?
Au P C4 C1 -15.2(3) . . . . ?
C4 P C5 C6 -66.02(16) . . . . ?
C8 P C5 C6 -175.92(15) . . . . ?
Au P C5 C6 66.33(15) . . . . ?
C4 P C5 C7 59.28(19) . . . . ?
C8 P C5 C7 -50.63(19) . . . . ?
Au P C5 C7 -168.37(15) . . . . ?
C4 P C8 C10 66.44(19) . . . . ?
C5 P C8 C10 177.33(17) . . . . ?
Au P C8 C10 -67.64(18) . . . . ?
C4 P C8 C9 -169.79(17) . . . . ?
C5 P C8 C9 -58.90(19) . . . . ?
Au P C8 C9 56.13(19) . . . . ?
C1 N1 C11 C12 -108.3(2) . . . . ?
C2 N1 C11 C12 77.7(2) . . . . ?
C1 N1 C11 C16 78.5(3) . . . . ?
C2 N1 C11 C16 -95.5(2) . . . . ?
C16 C11 C12 C13 2.9(3) . . . . ?
N1 C11 C12 C13 -170.04(18) . . . . ?
C16 C11 C12 C17 -175.90(19) . . . . ?
N1 C11 C12 C17 11.1(3) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C17 C12 C13 C14 176.8(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C14 C15 C16 C20 176.0(2) . . . . ?
C12 C11 C16 C15 -1.1(3) . . . . ?
N1 C11 C16 C15 171.78(17) . . . . ?
C12 C11 C16 C20 -178.70(19) . . . . ?
N1 C11 C16 C20 -5.8(3) . . . . ?
C13 C12 C17 C18 -45.2(3) . . . . ?
C11 C12 C17 C18 133.6(2) . . . . ?
C13 C12 C17 C19 78.2(3) . . . . ?
C11 C12 C17 C19 -103.0(3) . . . . ?
C15 C16 C20 C21 28.9(3) . . . . ?
C11 C16 C20 C21 -153.6(2) . . . . ?
C15 C16 C20 C22 -94.6(3) . . . . ?
C11 C16 C20 C22 82.9(3) . . . . ?
C1 N2 C31 C32 94.7(2) . . . . ?
C3 N2 C31 C32 -82.4(3) . . . . ?
C1 N2 C31 C36 -85.9(2) . . . . ?
C3 N2 C31 C36 97.0(2) . . . . ?
C36 C31 C32 C33 -2.6(3) . . . . ?
N2 C31 C32 C33 176.73(18) . . . . ?
C36 C31 C32 C37 177.72(19) . . . . ?
N2 C31 C32 C37 -2.9(3) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?
C37 C32 C33 C34 -178.8(2) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C34 C35 C36 C40 -179.2(2) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
N2 C31 C36 C35 -177.59(17) . . . . ?
C32 C31 C36 C40 -178.83(19) . . . . ?
N2 C31 C36 C40 1.8(3) . . . . ?
C33 C32 C37 C38 48.0(3) . . . . ?
C31 C32 C37 C38 -132.4(2) . . . . ?
C33 C32 C37 C39 -75.5(3) . . . . ?
C31 C32 C37 C39 104.1(2) . . . . ?
C35 C36 C40 C42 78.6(3) . . . . ?
C31 C36 C40 C42 -100.8(3) . . . . ?
C35 C36 C40 C41 -47.5(3) . . . . ?
C31 C36 C40 C41 133.1(3) . . . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_riv14g7
_database_code_depnum_ccdc_archive 'CCDC 1448848'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 N2 P'
_chemical_formula_sum            'C40 H47 N2 P'
_chemical_formula_weight         586.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7803(2)
_cell_length_b                   16.7651(3)
_cell_length_c                   39.0845(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.7606(9)
_cell_angle_gamma                90
_cell_volume                     7028.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      73.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48771
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         73.491
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13861
_reflns_number_gt                11433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+1.4958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13861
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1A P 0.15212(3) 0.29847(2) 0.51295(2) 0.03471(9) Uani 1 1 d . . . . .
N1A N 0.16116(12) 0.29632(7) 0.42760(3) 0.0365(3) Uani 1 1 d . . . . .
N2A N 0.09697(12) 0.17280(7) 0.42229(3) 0.0387(3) Uani 1 1 d . . . . .
C1A C 0.12475(13) 0.23235(8) 0.44660(4) 0.0323(3) Uani 1 1 d . . . . .
C2A C 0.15144(18) 0.27626(10) 0.39270(4) 0.0518(4) Uani 1 1 d . . . . .
H2A H 0.1691 0.3105 0.3744 0.062 Uiso 1 1 calc R U . . .
C3A C 0.11313(19) 0.20094(10) 0.38952(4) 0.0528(4) Uani 1 1 d . . . . .
H3A H 0.0993 0.1717 0.3687 0.063 Uiso 1 1 calc R U . . .
C4A C 0.11500(14) 0.22456(8) 0.48099(4) 0.0363(3) Uani 1 1 d . . . . .
H4A H 0.0855 0.1748 0.4886 0.044 Uiso 1 1 calc R U . . .
C11A C 0.20514(14) 0.37275(8) 0.44041(4) 0.0342(3) Uani 1 1 d . . . . .
C12A C 0.33132(14) 0.38132(9) 0.45204(4) 0.0376(3) Uani 1 1 d . . . . .
C13A C 0.37188(16) 0.45710(10) 0.46263(4) 0.0463(4) Uani 1 1 d . . . . .
H13A H 0.4568 0.4650 0.4710 0.056 Uiso 1 1 calc R U . . .
C14A C 0.29030(18) 0.52106(10) 0.46115(5) 0.0531(4) Uani 1 1 d . . . . .
H14A H 0.3203 0.5726 0.4678 0.064 Uiso 1 1 calc R U . . .
C15A C 0.16648(17) 0.51074(9) 0.45011(5) 0.0500(4) Uani 1 1 d . . . . .
H15A H 0.1116 0.5552 0.4495 0.060 Uiso 1 1 calc R U . . .
C16A C 0.12021(15) 0.43591(9) 0.43981(4) 0.0408(3) Uani 1 1 d . . . . .
C17A C 0.41921(16) 0.31081(10) 0.45281(4) 0.0475(4) Uani 1 1 d . . . . .
H17A H 0.3697 0.2621 0.4572 0.057 Uiso 1 1 calc R U . . .
C18A C 0.52717(17) 0.31523(14) 0.48090(5) 0.0637(5) Uani 1 1 d . . . . .
H18A H 0.5798 0.2678 0.4798 0.076 Uiso 1 1 calc R U . . .
H18B H 0.5767 0.3631 0.4776 0.076 Uiso 1 1 calc R U . . .
H18C H 0.4946 0.3176 0.5034 0.076 Uiso 1 1 calc R U . . .
C19A C 0.4695(2) 0.29969(15) 0.41817(6) 0.0777(7) Uani 1 1 d . . . . .
H19A H 0.5260 0.2538 0.4193 0.093 Uiso 1 1 calc R U . . .
H19B H 0.4000 0.2903 0.4005 0.093 Uiso 1 1 calc R U . . .
H19C H 0.5148 0.3478 0.4124 0.093 Uiso 1 1 calc R U . . .
C20A C -0.01809(16) 0.42399(11) 0.42945(5) 0.0557(4) Uani 1 1 d . . . . .
H20A H -0.0329 0.3660 0.4247 0.067 Uiso 1 1 calc R U . . .
C21A C -0.0965(2) 0.4489(2) 0.45823(8) 0.0958(9) Uani 1 1 d . . . . .
H21A H -0.0688 0.4194 0.4792 0.115 Uiso 1 1 calc R U . . .
H21B H -0.0863 0.5063 0.4625 0.115 Uiso 1 1 calc R U . . .
H21C H -0.1845 0.4371 0.4513 0.115 Uiso 1 1 calc R U . . .
C22A C -0.0613(3) 0.4695(2) 0.39747(8) 0.1148(12) Uani 1 1 d . . . . .
H22A H -0.1507 0.4605 0.3916 0.138 Uiso 1 1 calc R U . . .
H22B H -0.0460 0.5266 0.4014 0.138 Uiso 1 1 calc R U . . .
H22C H -0.0153 0.4513 0.3785 0.138 Uiso 1 1 calc R U . . .
C31A C 0.06315(15) 0.09254(8) 0.42978(4) 0.0395(3) Uani 1 1 d . . . . .
C32A C 0.1653(7) 0.0395(4) 0.43028(15) 0.0461(12) Uani 0.55 1 d . . P A 1
C33A C 0.1378(7) -0.0401(4) 0.43603(18) 0.0606(15) Uani 0.55 1 d . . P A 1
H33A H 0.2037 -0.0779 0.4382 0.073 Uiso 0.55 1 calc R U P A 1
C34A C 0.0178(9) -0.0657(7) 0.4387(3) 0.0624(19) Uani 0.55 1 d . . P A 1
H34A H 0.0005 -0.1211 0.4404 0.075 Uiso 0.55 1 calc R U P A 1
C35A C -0.0775(13) -0.0103(10) 0.4389(5) 0.062(3) Uani 0.55 1 d . . P A 1
H35A H -0.1579 -0.0287 0.4432 0.075 Uiso 0.55 1 calc R U P A 1
C36A C -0.0621(9) 0.0686(7) 0.4333(3) 0.046(2) Uani 0.55 1 d . . P A 1
C37A C 0.2988(4) 0.0654(3) 0.42699(16) 0.0599(11) Uani 0.55 1 d . . P A 1
H37A H 0.2971 0.1225 0.4195 0.072 Uiso 0.55 1 calc R U P A 1
C38A C 0.3768(4) 0.0600(5) 0.46121(14) 0.102(2) Uani 0.55 1 d . . P A 1
H38A H 0.3373 0.0910 0.4784 0.123 Uiso 0.55 1 calc R U P A 1
H38B H 0.3834 0.0041 0.4685 0.123 Uiso 0.55 1 calc R U P A 1
H38C H 0.4602 0.0812 0.4590 0.123 Uiso 0.55 1 calc R U P A 1
C39A C 0.3606(7) 0.0171(5) 0.40052(16) 0.0736(15) Uani 0.55 1 d . . P A 1
H39A H 0.3103 0.0204 0.3782 0.088 Uiso 0.55 1 calc R U P A 1
H39B H 0.4441 0.0384 0.3984 0.088 Uiso 0.55 1 calc R U P A 1
H39C H 0.3672 -0.0388 0.4079 0.088 Uiso 0.55 1 calc R U P A 1
C40A C -0.1605(8) 0.1326(5) 0.43158(18) 0.0638(17) Uani 0.55 1 d . . P A 1
H40A H -0.1182 0.1845 0.4377 0.077 Uiso 0.55 1 calc R U P A 1
C41A C -0.2523(6) 0.1174(4) 0.4568(2) 0.099(2) Uani 0.55 1 d . . P A 1
H41A H -0.3151 0.1598 0.4552 0.119 Uiso 0.55 1 calc R U P A 1
H41B H -0.2930 0.0659 0.4518 0.119 Uiso 0.55 1 calc R U P A 1
H41C H -0.2091 0.1165 0.4801 0.119 Uiso 0.55 1 calc R U P A 1
C42A C -0.2206(9) 0.1389(6) 0.3944(2) 0.106(3) Uani 0.55 1 d . . P A 1
H42A H -0.1559 0.1489 0.3790 0.128 Uiso 0.55 1 calc R U P A 1
H42B H -0.2637 0.0889 0.3879 0.128 Uiso 0.55 1 calc R U P A 1
H42C H -0.2807 0.1829 0.3926 0.128 Uiso 0.55 1 calc R U P A 1
C32C C 0.1463(10) 0.0319(5) 0.44222(18) 0.0505(17) Uani 0.45 1 d . . P A 2
C33C C 0.0969(12) -0.0436(5) 0.4481(2) 0.080(3) Uani 0.45 1 d . . P A 2
H33C H 0.1519 -0.0861 0.4552 0.096 Uiso 0.45 1 calc R U P A 2
C34C C -0.0269(14) -0.0572(8) 0.4440(4) 0.081(4) Uani 0.45 1 d . . P A 2
H34C H -0.0575 -0.1084 0.4492 0.097 Uiso 0.45 1 calc R U P A 2
C35C C -0.1084(17) 0.0005(13) 0.4327(5) 0.069(4) Uani 0.45 1 d . . P A 2
H35C H -0.1953 -0.0102 0.4289 0.083 Uiso 0.45 1 calc R U P A 2
C36C C -0.0591(15) 0.0798(8) 0.4264(4) 0.052(3) Uani 0.45 1 d . . P A 2
C37C C 0.2843(6) 0.0496(3) 0.44660(17) 0.0678(15) Uani 0.45 1 d . . P A 2
H37C H 0.2940 0.1080 0.4515 0.081 Uiso 0.45 1 calc R U P A 2
C38C C 0.3534(7) 0.0052(4) 0.47677(18) 0.099(3) Uani 0.45 1 d . . P A 2
H38G H 0.3142 0.0167 0.4978 0.119 Uiso 0.45 1 calc R U P A 2
H38H H 0.3499 -0.0523 0.4722 0.119 Uiso 0.45 1 calc R U P A 2
H38I H 0.4406 0.0226 0.4797 0.119 Uiso 0.45 1 calc R U P A 2
C39C C 0.3427(8) 0.0330(6) 0.4140(2) 0.089(2) Uani 0.45 1 d . . P A 2
H39G H 0.4320 0.0449 0.4175 0.106 Uiso 0.45 1 calc R U P A 2
H39H H 0.3308 -0.0233 0.4078 0.106 Uiso 0.45 1 calc R U P A 2
H39I H 0.3032 0.0665 0.3955 0.106 Uiso 0.45 1 calc R U P A 2
C40C C -0.1607(10) 0.1407(6) 0.4142(3) 0.080(3) Uani 0.45 1 d . . P A 2
H40C H -0.1173 0.1927 0.4116 0.096 Uiso 0.45 1 calc R U P A 2
C41C C -0.2519(13) 0.1541(12) 0.4400(4) 0.260(12) Uani 0.45 1 d . . P A 2
H41G H -0.2068 0.1655 0.4625 0.311 Uiso 0.45 1 calc R U P A 2
H41H H -0.3058 0.1993 0.4328 0.311 Uiso 0.45 1 calc R U P A 2
H41I H -0.3030 0.1061 0.4416 0.311 Uiso 0.45 1 calc R U P A 2
C42C C -0.2345(15) 0.1232(9) 0.3797(3) 0.133(5) Uani 0.45 1 d . . P A 2
H42G H -0.1767 0.1142 0.3623 0.160 Uiso 0.45 1 calc R U P A 2
H42H H -0.2857 0.0755 0.3818 0.160 Uiso 0.45 1 calc R U P A 2
H42I H -0.2884 0.1687 0.3729 0.160 Uiso 0.45 1 calc R U P A 2
C51A C 0.28766(13) 0.25750(9) 0.53964(4) 0.0373(3) Uani 1 1 d . . . . .
C52A C 0.36136(16) 0.30797(11) 0.56149(5) 0.0504(4) Uani 1 1 d . . . . .
H52A H 0.3397 0.3628 0.5626 0.060 Uiso 1 1 calc R U . . .
C53A C 0.46556(17) 0.28011(12) 0.58164(5) 0.0579(5) Uani 1 1 d . . . . .
H53A H 0.5134 0.3154 0.5967 0.069 Uiso 1 1 calc R U . . .
C54A C 0.49947(17) 0.20163(13) 0.57977(6) 0.0625(5) Uani 1 1 d . . . . .
H54A H 0.5719 0.1826 0.5931 0.075 Uiso 1 1 calc R U . . .
C55A C 0.4279(2) 0.15048(13) 0.55844(6) 0.0724(6) Uani 1 1 d . . . . .
H55A H 0.4507 0.0959 0.5573 0.087 Uiso 1 1 calc R U . . .
C56A C 0.32271(18) 0.17819(11) 0.53862(5) 0.0556(4) Uani 1 1 d . . . . .
H56A H 0.2740 0.1422 0.5241 0.067 Uiso 1 1 calc R U . . .
C61A C 0.02992(14) 0.28077(8) 0.54174(4) 0.0357(3) Uani 1 1 d . . . . .
C62A C 0.05393(15) 0.28339(10) 0.57743(4) 0.0446(4) Uani 1 1 d . . . . .
H62A H 0.1372 0.2899 0.5875 0.054 Uiso 1 1 calc R U . . .
C63A C -0.04173(17) 0.27659(11) 0.59840(5) 0.0531(4) Uani 1 1 d . . . . .
H63A H -0.0235 0.2786 0.6227 0.064 Uiso 1 1 calc R U . . .
C64A C -0.16352(16) 0.26690(11) 0.58426(5) 0.0530(4) Uani 1 1 d . . . . .
H64A H -0.2289 0.2622 0.5987 0.064 Uiso 1 1 calc R U . . .
C65A C -0.18944(15) 0.26406(10) 0.54918(5) 0.0484(4) Uani 1 1 d . . . . .
H65A H -0.2730 0.2572 0.5394 0.058 Uiso 1 1 calc R U . . .
C66A C -0.09388(14) 0.27127(9) 0.52794(4) 0.0421(3) Uani 1 1 d . . . . .
H66A H -0.1131 0.2697 0.5037 0.050 Uiso 1 1 calc R U . . .
P1B P 0.56065(4) 0.33047(2) 0.22198(2) 0.03846(11) Uani 0.9 1 d . . P B 1
P1D P 0.5508(6) 0.2764(4) 0.17931(16) 0.0672(13) Uiso 0.1 1 d . . P C 2
N1B N 0.62550(13) 0.15497(7) 0.26361(3) 0.0416(3) Uani 1 1 d . . . . .
N2B N 0.56338(13) 0.08625(7) 0.21767(3) 0.0426(3) Uani 1 1 d . . . . .
C1B C 0.58529(14) 0.16357(9) 0.22922(4) 0.0380(3) Uani 1 1 d . . . . .
C2B C 0.62637(17) 0.07399(10) 0.27268(5) 0.0493(4) Uani 1 1 d . . . . .
H2B H 0.6493 0.0527 0.2949 0.059 Uiso 1 1 calc R U . . .
C3B C 0.58936(17) 0.03246(10) 0.24451(4) 0.0498(4) Uani 1 1 d . . . . .
H3B H 0.5820 -0.0239 0.2430 0.060 Uiso 1 1 calc R U . . .
C4B C 0.5657(2) 0.22930(11) 0.20825(6) 0.0387(4) Uani 0.9 1 d . . P B 1
H4B H 0.5537 0.2198 0.1842 0.046 Uiso 0.9 1 calc R U P B 1
C4D C 0.595(2) 0.2443(16) 0.2190(7) 0.059(7) Uiso 0.1 1 d . . P C 2
H4D H 0.6283 0.2819 0.2356 0.071 Uiso 0.1 1 calc R U P C 2
C11B C 0.6764(16) 0.2195(13) 0.2876(6) 0.042(3) Uani 0.5 1 d . . P D 1
C12B C 0.7986(10) 0.2392(7) 0.2877(4) 0.061(2) Uani 0.5 1 d . . P D 1
C13B C 0.8445(6) 0.2930(4) 0.3137(2) 0.0801(18) Uani 0.5 1 d . . P D 1
H13B H 0.9294 0.3090 0.3151 0.096 Uiso 0.5 1 calc R U P D 1
C14B C 0.7705(8) 0.3223(5) 0.3367(2) 0.088(2) Uani 0.5 1 d . . P D 1
H14B H 0.8048 0.3573 0.3543 0.105 Uiso 0.5 1 calc R U P D 1
C15B C 0.6466(7) 0.3022(5) 0.33497(18) 0.0704(17) Uani 0.5 1 d . . P D 1
H15B H 0.5958 0.3237 0.3512 0.084 Uiso 0.5 1 calc R U P D 1
C16B C 0.5955(9) 0.2511(5) 0.3097(3) 0.0493(16) Uani 0.5 1 d . . P D 1
C17B C 0.8813(12) 0.2045(6) 0.2622(4) 0.087(3) Uani 0.5 1 d . . P D 1
H17B H 0.8276 0.1850 0.2416 0.105 Uiso 0.5 1 calc R U P D 1
C18B C 0.9727(13) 0.2661(8) 0.2508(5) 0.132(6) Uani 0.5 1 d . . P D 1
H18D H 1.0243 0.2415 0.2344 0.158 Uiso 0.5 1 calc R U P D 1
H18E H 0.9263 0.3110 0.2398 0.158 Uiso 0.5 1 calc R U P D 1
H18F H 1.0262 0.2852 0.2709 0.158 Uiso 0.5 1 calc R U P D 1
C19B C 0.9547(15) 0.1341(12) 0.2789(6) 0.157(7) Uani 0.5 1 d . . P D 1
H19D H 1.0083 0.1114 0.2626 0.189 Uiso 0.5 1 calc R U P D 1
H19E H 1.0063 0.1525 0.2995 0.189 Uiso 0.5 1 calc R U P D 1
H19F H 0.8964 0.0932 0.2855 0.189 Uiso 0.5 1 calc R U P D 1
C20B C 0.4595(7) 0.2272(4) 0.30726(15) 0.0623(14) Uani 0.5 1 d . . P D 1
H20B H 0.4400 0.2045 0.2837 0.075 Uiso 0.5 1 calc R U P D 1
C21B C 0.3717(6) 0.2977(4) 0.30946(14) 0.095(2) Uani 0.5 1 d . . P D 1
H21D H 0.2854 0.2786 0.3077 0.114 Uiso 0.5 1 calc R U P D 1
H21E H 0.3913 0.3251 0.3315 0.114 Uiso 0.5 1 calc R U P D 1
H21F H 0.3820 0.3349 0.2906 0.114 Uiso 0.5 1 calc R U P D 1
C22B C 0.4143(14) 0.1560(10) 0.3351(4) 0.193(8) Uani 0.5 1 d . . P D 1
H22D H 0.3245 0.1467 0.3305 0.231 Uiso 0.5 1 calc R U P D 1
H22E H 0.4593 0.1062 0.3318 0.231 Uiso 0.5 1 calc R U P D 1
H22F H 0.4335 0.1745 0.3588 0.231 Uiso 0.5 1 calc R U P D 1
C11D C 0.6456(16) 0.2161(13) 0.2875(6) 0.044(3) Uani 0.5 1 d . . P D 2
C12D C 0.7632(11) 0.2575(6) 0.2894(3) 0.058(2) Uani 0.5 1 d . . P D 2
C13D C 0.7788(8) 0.3201(4) 0.3124(2) 0.085(2) Uani 0.5 1 d . . P D 2
H13D H 0.8550 0.3490 0.3144 0.102 Uiso 0.5 1 calc R U P D 2
C14D C 0.6867(11) 0.3413(5) 0.33225(19) 0.101(3) Uani 0.5 1 d . . P D 2
H14D H 0.7010 0.3841 0.3481 0.122 Uiso 0.5 1 calc R U P D 2
C15D C 0.5746(8) 0.3026(4) 0.32997(17) 0.083(2) Uani 0.5 1 d . . P D 2
H15D H 0.5115 0.3199 0.3436 0.100 Uiso 0.5 1 calc R U P D 2
C16D C 0.5520(8) 0.2371(6) 0.3076(2) 0.052(2) Uani 0.5 1 d . . P D 2
C17D C 0.8646(9) 0.2316(6) 0.2671(3) 0.064(2) Uani 0.5 1 d . . P D 2
H17D H 0.8194 0.2144 0.2447 0.077 Uiso 0.5 1 calc R U P D 2
C18D C 0.9521(9) 0.2984(7) 0.2581(4) 0.099(4) Uani 0.5 1 d . . P D 2
H18G H 1.0141 0.2770 0.2439 0.119 Uiso 0.5 1 calc R U P D 2
H18H H 0.9037 0.3403 0.2454 0.119 Uiso 0.5 1 calc R U P D 2
H18I H 0.9946 0.3208 0.2793 0.119 Uiso 0.5 1 calc R U P D 2
C19D C 0.9359(10) 0.1569(8) 0.2815(4) 0.103(4) Uani 0.5 1 d . . P D 2
H19G H 0.9998 0.1426 0.2664 0.124 Uiso 0.5 1 calc R U P D 2
H19H H 0.9758 0.1683 0.3046 0.124 Uiso 0.5 1 calc R U P D 2
H19I H 0.8775 0.1124 0.2826 0.124 Uiso 0.5 1 calc R U P D 2
C20D C 0.4305(7) 0.1914(4) 0.30615(17) 0.0651(15) Uani 0.5 1 d . . P D 2
H20D H 0.4289 0.1498 0.2878 0.078 Uiso 0.5 1 calc R U P D 2
C21D C 0.3198(8) 0.2424(7) 0.2999(4) 0.208(7) Uani 0.5 1 d . . P D 2
H21G H 0.3182 0.2667 0.2771 0.250 Uiso 0.5 1 calc R U P D 2
H21H H 0.2446 0.2101 0.3011 0.250 Uiso 0.5 1 calc R U P D 2
H21I H 0.3228 0.2843 0.3174 0.250 Uiso 0.5 1 calc R U P D 2
C22D C 0.4392(7) 0.1557(7) 0.3371(3) 0.081(3) Uani 0.5 1 d . . P D 2
H22G H 0.5144 0.1225 0.3399 0.097 Uiso 0.5 1 calc R U P D 2
H22H H 0.4438 0.1964 0.3552 0.097 Uiso 0.5 1 calc R U P D 2
H22I H 0.3656 0.1222 0.3388 0.097 Uiso 0.5 1 calc R U P D 2
C31B C 0.53487(18) 0.06406(9) 0.18236(4) 0.0488(4) Uani 1 1 d . . . . .
C32B C 0.6322(2) 0.03714(10) 0.16419(5) 0.0592(5) Uani 1 1 d . . . . .
C33B C 0.5994(3) 0.01296(12) 0.12988(6) 0.0745(7) Uani 1 1 d . . . . .
H33B H 0.6621 -0.0069 0.1167 0.089 Uiso 1 1 calc R U . . .
C34B C 0.4796(3) 0.01757(14) 0.11527(6) 0.0799(7) Uani 1 1 d . . . . .
H34B H 0.4600 0.0007 0.0921 0.096 Uiso 1 1 calc R U . . .
C35B C 0.3870(2) 0.04612(13) 0.13340(5) 0.0717(6) Uani 1 1 d . . . . .
H35B H 0.3042 0.0496 0.1226 0.086 Uiso 1 1 calc R U . . .
C36B C 0.41196(19) 0.07027(11) 0.16757(5) 0.0554(4) Uani 1 1 d . . . . .
C37B C 0.7655(2) 0.03759(13) 0.17999(6) 0.0702(6) Uani 1 1 d . . . . .
H37B H 0.7645 0.0524 0.2047 0.084 Uiso 1 1 calc R U . . .
C38B C 0.8414(3) 0.10049(16) 0.16361(9) 0.1006(10) Uani 1 1 d . . . . .
H38D H 0.9275 0.0994 0.1744 0.121 Uiso 1 1 calc R U . . .
H38E H 0.8405 0.0896 0.1390 0.121 Uiso 1 1 calc R U . . .
H38F H 0.8051 0.1532 0.1669 0.121 Uiso 1 1 calc R U . . .
C39B C 0.8302(3) -0.04256(18) 0.17899(12) 0.1402(15) Uani 1 1 d . . . . .
H39D H 0.9161 -0.0377 0.1897 0.168 Uiso 1 1 calc R U . . .
H39E H 0.7855 -0.0819 0.1916 0.168 Uiso 1 1 calc R U . . .
H39F H 0.8309 -0.0598 0.1551 0.168 Uiso 1 1 calc R U . . .
C40B C 0.30811(18) 0.10114(13) 0.18745(5) 0.0629(5) Uani 1 1 d . . . . .
H40B H 0.3475 0.1280 0.2087 0.076 Uiso 1 1 calc R U . . .
C41B C 0.2256(2) 0.16192(15) 0.16735(7) 0.0821(7) Uani 1 1 d . . . . .
H41D H 0.1603 0.1798 0.1813 0.098 Uiso 1 1 calc R U . . .
H41E H 0.2761 0.2077 0.1616 0.098 Uiso 1 1 calc R U . . .
H41F H 0.1870 0.1374 0.1461 0.098 Uiso 1 1 calc R U . . .
C42B C 0.2292(3) 0.03205(17) 0.19878(7) 0.0868(7) Uani 1 1 d . . . . .
H42D H 0.1626 0.0530 0.2116 0.104 Uiso 1 1 calc R U . . .
H42E H 0.1924 0.0030 0.1785 0.104 Uiso 1 1 calc R U . . .
H42F H 0.2819 -0.0042 0.2135 0.104 Uiso 1 1 calc R U . . .
C51B C 0.68302(17) 0.38044(11) 0.20035(5) 0.0439(4) Uani 0.9 1 d . . P B 1
C52B C 0.7094(2) 0.46006(13) 0.20908(7) 0.0637(6) Uani 0.9 1 d . . P B 1
H52B H 0.6628 0.4864 0.2251 0.076 Uiso 0.9 1 calc R U P B 1
C53B C 0.8030(3) 0.50093(15) 0.19448(10) 0.0859(10) Uani 0.9 1 d . . P B 1
H53B H 0.8208 0.5547 0.2009 0.103 Uiso 0.9 1 calc R U P B 1
C54B C 0.8703(3) 0.4642(2) 0.17080(11) 0.0858(12) Uani 0.9 1 d . . P B 1
H54B H 0.9332 0.4925 0.1605 0.103 Uiso 0.9 1 calc R U P B 1
C55B C 0.8451(3) 0.38584(19) 0.16228(10) 0.0792(9) Uani 0.9 1 d . . P B 1
H55B H 0.8915 0.3598 0.1461 0.095 Uiso 0.9 1 calc R U P B 1
C56B C 0.75291(19) 0.34472(12) 0.17694(6) 0.0561(5) Uani 0.9 1 d . . P B 1
H56B H 0.7373 0.2906 0.1708 0.067 Uiso 0.9 1 calc R U P B 1
C61B C 0.42184(17) 0.36384(10) 0.19422(5) 0.0402(4) Uani 0.9 1 d . . P B 1
C62B C 0.4237(2) 0.3891(2) 0.16081(6) 0.0851(10) Uani 0.9 1 d . . P B 1
H62B H 0.5011 0.3928 0.1512 0.102 Uiso 0.9 1 calc R U P B 1
C63B C 0.3139(3) 0.4094(3) 0.14081(7) 0.1082(13) Uani 0.9 1 d . . P B 1
H63B H 0.3167 0.4259 0.1176 0.130 Uiso 0.9 1 calc R U P B 1
C64B C 0.2013(2) 0.40564(19) 0.15456(7) 0.0715(8) Uani 0.9 1 d . . P B 1
H64B H 0.1263 0.4186 0.1408 0.086 Uiso 0.9 1 calc R U P B 1
C65B C 0.1982(2) 0.38342(15) 0.18761(6) 0.0594(6) Uani 0.9 1 d . . P B 1
H65B H 0.1211 0.3820 0.1974 0.071 Uiso 0.9 1 calc R U P B 1
C66B C 0.30762(19) 0.36271(13) 0.20729(5) 0.0513(4) Uani 0.9 1 d . . P B 1
H66B H 0.3038 0.3472 0.2305 0.062 Uiso 0.9 1 calc R U P B 1
C51D C 0.6674(14) 0.3600(10) 0.1783(5) 0.065(3) Uiso 0.1 1 d G U P C 2
C52D C 0.6743(17) 0.4265(12) 0.1997(4) 0.065(3) Uiso 0.1 1 d G U P C 2
H52D H 0.6103 0.4364 0.2142 0.078 Uiso 0.1 1 calc R U P C 2
C53D C 0.775(2) 0.4785(11) 0.1999(5) 0.065(3) Uiso 0.1 1 d G U P C 2
H53D H 0.7794 0.5239 0.2145 0.078 Uiso 0.1 1 calc R U P C 2
C54D C 0.868(2) 0.4641(14) 0.1787(7) 0.065(3) Uiso 0.1 1 d G U P C 2
H54D H 0.9370 0.4996 0.1788 0.078 Uiso 0.1 1 calc R U P C 2
C55D C 0.8615(18) 0.3976(15) 0.1573(6) 0.065(3) Uiso 0.1 1 d G U P C 2
H55D H 0.9255 0.3878 0.1428 0.078 Uiso 0.1 1 calc R U P C 2
C56D C 0.7611(18) 0.3456(10) 0.1571(5) 0.065(3) Uiso 0.1 1 d G U P C 2
H56D H 0.7564 0.3002 0.1425 0.078 Uiso 0.1 1 calc R U P C 2
C61D C 0.4136(19) 0.3374(15) 0.1837(7) 0.102(5) Uiso 0.1 1 d G U P C 2
C62D C 0.361(3) 0.3798(17) 0.1553(6) 0.102(5) Uiso 0.1 1 d G U P C 2
H62D H 0.4050 0.3848 0.1355 0.122 Uiso 0.1 1 calc R U P C 2
C63D C 0.245(3) 0.4150(17) 0.1559(6) 0.102(5) Uiso 0.1 1 d G U P C 2
H63D H 0.2088 0.4441 0.1365 0.122 Uiso 0.1 1 calc R U P C 2
C64D C 0.181(2) 0.4078(16) 0.1849(8) 0.102(5) Uiso 0.1 1 d G U P C 2
H64D H 0.1009 0.4318 0.1853 0.122 Uiso 0.1 1 calc R U P C 2
C65D C 0.233(2) 0.3653(14) 0.2133(6) 0.102(5) Uiso 0.1 1 d G U P C 2
H65D H 0.1891 0.3603 0.2331 0.122 Uiso 0.1 1 calc R U P C 2
C66D C 0.349(2) 0.3301(14) 0.2127(6) 0.102(5) Uiso 0.1 1 d G U P C 2
H66D H 0.3853 0.3010 0.2321 0.122 Uiso 0.1 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
P1A C4A 1.7762(15) . ?
P1A C61A 1.8406(15) . ?
P1A C51A 1.8411(16) . ?
N1A C1A 1.3834(18) . ?
N1A C2A 1.399(2) . ?
N1A C11A 1.4386(17) . ?
N2A C1A 1.3900(17) . ?
N2A C3A 1.392(2) . ?
N2A C31A 1.4319(18) . ?
C1A C4A 1.365(2) . ?
C2A C3A 1.330(2) . ?
C11A C12A 1.398(2) . ?
C11A C16A 1.398(2) . ?
C12A C13A 1.393(2) . ?
C12A C17A 1.513(2) . ?
C13A C14A 1.384(3) . ?
C14A C15A 1.372(3) . ?
C15A C16A 1.395(2) . ?
C16A C20A 1.518(2) . ?
C17A C19A 1.519(3) . ?
C17A C18A 1.520(2) . ?
C20A C22A 1.499(3) . ?
C20A C21A 1.531(3) . ?
C31A C36C 1.328(16) . ?
C31A C32C 1.409(9) . ?
C31A C32A 1.414(7) . ?
C31A C36A 1.429(10) . ?
C32A C33A 1.391(9) . ?
C32A C37A 1.521(8) . ?
C33A C34A 1.377(13) . ?
C34A C35A 1.386(15) . ?
C35A C36A 1.35(2) . ?
C36A C40A 1.506(14) . ?
C37A C38A 1.509(7) . ?
C37A C39A 1.520(6) . ?
C40A C41A 1.488(10) . ?
C40A C42A 1.533(9) . ?
C32C C33C 1.401(13) . ?
C32C C37C 1.510(12) . ?
C33C C34C 1.347(18) . ?
C34C C35C 1.351(18) . ?
C35C C36C 1.46(3) . ?
C36C C40C 1.537(19) . ?
C37C C39C 1.503(9) . ?
C37C C38C 1.524(8) . ?
C40C C41C 1.493(16) . ?
C40C C42C 1.524(12) . ?
C51A C56A 1.384(2) . ?
C51A C52A 1.393(2) . ?
C52A C53A 1.387(3) . ?
C53A C54A 1.370(3) . ?
C54A C55A 1.377(3) . ?
C55A C56A 1.388(3) . ?
C61A C62A 1.394(2) . ?
C61A C66A 1.397(2) . ?
C62A C63A 1.385(2) . ?
C63A C64A 1.382(3) . ?
C64A C65A 1.372(3) . ?
C65A C66A 1.392(2) . ?
P1B C4B 1.782(2) . ?
P1B C51B 1.839(2) . ?
P1B C61B 1.8448(18) . ?
P1D C4D 1.67(3) . ?
P1D C61D 1.82(2) . ?
P1D C51D 1.886(16) . ?
N1B C1B 1.378(2) . ?
N1B C11D 1.39(2) . ?
N1B C2B 1.403(2) . ?
N1B C11B 1.50(2) . ?
N2B C1B 1.3851(19) . ?
N2B C3B 1.390(2) . ?
N2B C31B 1.432(2) . ?
C1B C4B 1.377(2) . ?
C1B C4D 1.42(3) . ?
C2B C3B 1.330(2) . ?
C11B C12B 1.36(2) . ?
C11B C16B 1.39(3) . ?
C12B C13B 1.410(15) . ?
C12B C17B 1.519(12) . ?
C13B C14B 1.353(12) . ?
C14B C15B 1.373(11) . ?
C15B C16B 1.380(11) . ?
C16B C20B 1.513(8) . ?
C17B C18B 1.52(2) . ?
C17B C19B 1.530(18) . ?
C20B C21B 1.523(9) . ?
C20B C22B 1.717(17) . ?
C11D C16D 1.38(3) . ?
C11D C12D 1.44(2) . ?
C12D C13D 1.379(14) . ?
C12D C17D 1.528(12) . ?
C13D C14D 1.369(13) . ?
C14D C15D 1.366(12) . ?
C15D C16D 1.411(11) . ?
C16D C20D 1.513(8) . ?
C17D C18D 1.529(17) . ?
C17D C19D 1.545(14) . ?
C20D C22D 1.345(13) . ?
C20D C21D 1.469(11) . ?
C31B C36B 1.395(3) . ?
C31B C32B 1.399(2) . ?
C32B C33B 1.411(3) . ?
C32B C37B 1.507(3) . ?
C33B C34B 1.361(4) . ?
C34B C35B 1.368(3) . ?
C35B C36B 1.395(3) . ?
C36B C40B 1.516(3) . ?
C37B C38B 1.515(3) . ?
C37B C39B 1.516(3) . ?
C40B C41B 1.519(3) . ?
C40B C42B 1.529(3) . ?
C51B C56B 1.379(3) . ?
C51B C52B 1.400(3) . ?
C52B C53B 1.389(3) . ?
C53B C54B 1.378(4) . ?
C54B C55B 1.375(4) . ?
C55B C56B 1.380(3) . ?
C61B C62B 1.375(3) . ?
C61B C66B 1.380(3) . ?
C62B C63B 1.394(3) . ?
C63B C64B 1.377(4) . ?
C64B C65B 1.348(3) . ?
C65B C66B 1.386(3) . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C53D C54D 1.3900 . ?
C54D C55D 1.3900 . ?
C55D C56D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D C66D 1.3900 . ?
C62D C63D 1.3900 . ?
C63D C64D 1.3900 . ?
C64D C65D 1.3900 . ?
C65D C66D 1.3900 . ?

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
C4A P1A C61A 101.12(7) . . ?
C4A P1A C51A 104.37(7) . . ?
C61A P1A C51A 99.75(6) . . ?
C1A N1A C2A 109.85(12) . . ?
C1A N1A C11A 127.24(12) . . ?
C2A N1A C11A 122.91(12) . . ?
C1A N2A C3A 110.31(12) . . ?
C1A N2A C31A 125.25(12) . . ?
C3A N2A C31A 124.37(13) . . ?
C4A C1A N1A 131.05(13) . . ?
C4A C1A N2A 124.86(13) . . ?
N1A C1A N2A 104.08(12) . . ?
C3A C2A N1A 108.14(14) . . ?
C2A C3A N2A 107.59(14) . . ?
C1A C4A P1A 126.25(11) . . ?
C12A C11A C16A 122.80(13) . . ?
C12A C11A N1A 118.73(13) . . ?
C16A C11A N1A 118.44(13) . . ?
C13A C12A C11A 117.17(14) . . ?
C13A C12A C17A 121.97(14) . . ?
C11A C12A C17A 120.87(13) . . ?
C14A C13A C12A 120.99(15) . . ?
C15A C14A C13A 120.63(15) . . ?
C14A C15A C16A 120.85(15) . . ?
C15A C16A C11A 117.50(15) . . ?
C15A C16A C20A 120.57(15) . . ?
C11A C16A C20A 121.90(14) . . ?
C12A C17A C19A 110.91(15) . . ?
C12A C17A C18A 114.12(15) . . ?
C19A C17A C18A 109.51(16) . . ?
C22A C20A C16A 111.70(17) . . ?
C22A C20A C21A 109.0(2) . . ?
C16A C20A C21A 111.58(18) . . ?
C36C C31A C32C 120.6(7) . . ?
C32A C31A C36A 124.4(6) . . ?
C36C C31A N2A 113.6(6) . . ?
C32C C31A N2A 125.6(4) . . ?
C32A C31A N2A 112.3(3) . . ?
C36A C31A N2A 123.1(5) . . ?
C33A C32A C31A 115.3(6) . . ?
C33A C32A C37A 120.4(6) . . ?
C31A C32A C37A 124.2(5) . . ?
C34A C33A C32A 121.9(7) . . ?
C33A C34A C35A 119.6(11) . . ?
C36A C35A C34A 123.4(14) . . ?
C35A C36A C31A 115.0(10) . . ?
C35A C36A C40A 127.4(10) . . ?
C31A C36A C40A 117.6(9) . . ?
C38A C37A C39A 109.1(4) . . ?
C38A C37A C32A 110.8(5) . . ?
C39A C37A C32A 112.9(5) . . ?
C41A C40A C36A 111.1(7) . . ?
C41A C40A C42A 113.2(7) . . ?
C36A C40A C42A 108.7(8) . . ?
C33C C32C C31A 118.0(9) . . ?
C33C C32C C37C 123.0(8) . . ?
C31A C32C C37C 118.9(6) . . ?
C34C C33C C32C 121.4(10) . . ?
C33C C34C C35C 121.5(15) . . ?
C34C C35C C36C 118.1(16) . . ?
C31A C36C C35C 120.2(13) . . ?
C31A C36C C40C 126.4(11) . . ?
C35C C36C C40C 113.3(13) . . ?
C39C C37C C32C 111.0(6) . . ?
C39C C37C C38C 110.6(5) . . ?
C32C C37C C38C 113.1(6) . . ?
C41C C40C C42C 107.8(11) . . ?
C41C C40C C36C 112.8(11) . . ?
C42C C40C C36C 116.0(10) . . ?
C56A C51A C52A 117.43(15) . . ?
C56A C51A P1A 123.06(12) . . ?
C52A C51A P1A 119.49(12) . . ?
C53A C52A C51A 121.56(17) . . ?
C54A C53A C52A 119.91(18) . . ?
C53A C54A C55A 119.61(18) . . ?
C54A C55A C56A 120.42(19) . . ?
C51A C56A C55A 121.04(18) . . ?
C62A C61A C66A 117.65(14) . . ?
C62A C61A P1A 122.32(12) . . ?
C66A C61A P1A 119.79(12) . . ?
C63A C62A C61A 121.02(16) . . ?
C64A C63A C62A 120.45(17) . . ?
C65A C64A C63A 119.58(16) . . ?
C64A C65A C66A 120.29(16) . . ?
C65A C66A C61A 121.01(16) . . ?
C4B P1B C51B 104.50(9) . . ?
C4B P1B C61B 99.15(9) . . ?
C51B P1B C61B 99.70(8) . . ?
C4D P1D C61D 104.6(13) . . ?
C4D P1D C51D 97.5(11) . . ?
C61D P1D C51D 97.7(10) . . ?
C1B N1B C11D 126.3(8) . . ?
C1B N1B C2B 109.95(13) . . ?
C11D N1B C2B 123.2(9) . . ?
C1B N1B C11B 126.5(8) . . ?
C2B N1B C11B 123.2(8) . . ?
C1B N2B C3B 110.26(13) . . ?
C1B N2B C31B 124.76(13) . . ?
C3B N2B C31B 124.46(13) . . ?
C4B C1B N1B 132.76(16) . . ?
C4B C1B N2B 122.95(16) . . ?
N1B C1B N2B 104.29(12) . . ?
N1B C1B C4D 110.5(11) . . ?
N2B C1B C4D 144.7(11) . . ?
C3B C2B N1B 107.67(15) . . ?
C2B C3B N2B 107.83(14) . . ?
C1B C4B P1B 126.16(16) . . ?
C1B C4D P1D 123.3(18) . . ?
C12B C11B C16B 124.9(15) . . ?
C12B C11B N1B 118.2(16) . . ?
C16B C11B N1B 116.7(12) . . ?
C11B C12B C13B 115.4(13) . . ?
C11B C12B C17B 122.5(14) . . ?
C13B C12B C17B 122.1(10) . . ?
C14B C13B C12B 121.7(7) . . ?
C13B C14B C15B 120.8(7) . . ?
C14B C15B C16B 120.4(8) . . ?
C15B C16B C11B 116.8(9) . . ?
C15B C16B C20B 121.7(9) . . ?
C11B C16B C20B 121.5(9) . . ?
C12B C17B C18B 111.8(10) . . ?
C12B C17B C19B 109.1(12) . . ?
C18B C17B C19B 109.0(12) . . ?
C16B C20B C21B 113.2(7) . . ?
C16B C20B C22B 118.6(8) . . ?
C21B C20B C22B 106.6(7) . . ?
C16D C11D N1B 119.7(13) . . ?
C16D C11D C12D 122.4(18) . . ?
N1B C11D C12D 117.9(16) . . ?
C13D C12D C11D 116.7(14) . . ?
C13D C12D C17D 122.6(11) . . ?
C11D C12D C17D 120.7(13) . . ?
C14D C13D C12D 121.2(8) . . ?
C15D C14D C13D 121.8(7) . . ?
C14D C15D C16D 120.5(7) . . ?
C11D C16D C15D 117.3(11) . . ?
C11D C16D C20D 121.9(11) . . ?
C15D C16D C20D 120.8(7) . . ?
C12D C17D C18D 114.6(9) . . ?
C12D C17D C19D 112.5(9) . . ?
C18D C17D C19D 112.4(8) . . ?
C22D C20D C21D 112.9(7) . . ?
C22D C20D C16D 102.2(7) . . ?
C21D C20D C16D 113.4(7) . . ?
C36B C31B C32B 122.87(17) . . ?
C36B C31B N2B 118.86(15) . . ?
C32B C31B N2B 118.27(18) . . ?
C31B C32B C33B 116.5(2) . . ?
C31B C32B C37B 121.56(18) . . ?
C33B C32B C37B 121.90(19) . . ?
C34B C33B C32B 121.3(2) . . ?
C33B C34B C35B 120.9(2) . . ?
C34B C35B C36B 121.1(2) . . ?
C31B C36B C35B 117.32(19) . . ?
C31B C36B C40B 122.16(16) . . ?
C35B C36B C40B 120.5(2) . . ?
C32B C37B C38B 111.3(2) . . ?
C32B C37B C39B 114.0(2) . . ?
C38B C37B C39B 109.7(2) . . ?
C36B C40B C41B 112.85(19) . . ?
C36B C40B C42B 110.54(19) . . ?
C41B C40B C42B 110.11(19) . . ?
C56B C51B C52B 117.69(19) . . ?
C56B C51B P1B 124.90(15) . . ?
C52B C51B P1B 117.38(17) . . ?
C53B C52B C51B 120.6(2) . . ?
C54B C53B C52B 120.6(2) . . ?
C55B C54B C53B 119.0(3) . . ?
C54B C55B C56B 120.6(3) . . ?
C51B C56B C55B 121.5(2) . . ?
C62B C61B C66B 117.06(18) . . ?
C62B C61B P1B 124.29(15) . . ?
C66B C61B P1B 118.65(14) . . ?
C61B C62B C63B 121.0(2) . . ?
C64B C63B C62B 120.2(2) . . ?
C65B C64B C63B 119.6(2) . . ?
C64B C65B C66B 120.0(2) . . ?
C61B C66B C65B 122.16(19) . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D P1D 125.4(11) . . ?
C56D C51D P1D 114.1(12) . . ?
C51D C52D C53D 120.0 . . ?
C54D C53D C52D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C54D C55D C56D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C62D C61D C66D 120.0 . . ?
C62D C61D P1D 118.8(16) . . ?
C66D C61D P1D 120.2(16) . . ?
C61D C62D C63D 120.0 . . ?
C62D C63D C64D 120.0 . . ?
C65D C64D C63D 120.0 . . ?
C64D C65D C66D 120.0 . . ?
C65D C66D C61D 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A C4A -177.77(16) . . . . ?
C11A N1A C1A C4A 3.2(2) . . . . ?
C2A N1A C1A N2A 1.87(16) . . . . ?
C11A N1A C1A N2A -177.14(13) . . . . ?
C3A N2A C1A C4A 178.15(15) . . . . ?
C31A N2A C1A C4A -5.0(2) . . . . ?
C3A N2A C1A N1A -1.52(17) . . . . ?
C31A N2A C1A N1A 175.29(14) . . . . ?
C1A N1A C2A C3A -1.6(2) . . . . ?
C11A N1A C2A C3A 177.46(16) . . . . ?
N1A C2A C3A N2A 0.6(2) . . . . ?
C1A N2A C3A C2A 0.6(2) . . . . ?
C31A N2A C3A C2A -176.25(16) . . . . ?
N1A C1A C4A P1A -1.6(2) . . . . ?
N2A C1A C4A P1A 178.82(11) . . . . ?
C61A P1A C4A C1A 143.26(13) . . . . ?
C51A P1A C4A C1A -113.54(13) . . . . ?
C1A N1A C11A C12A 84.52(18) . . . . ?
C2A N1A C11A C12A -94.37(18) . . . . ?
C1A N1A C11A C16A -97.15(17) . . . . ?
C2A N1A C11A C16A 83.96(19) . . . . ?
C16A C11A C12A C13A -1.4(2) . . . . ?
N1A C11A C12A C13A 176.83(13) . . . . ?
C16A C11A C12A C17A 178.87(14) . . . . ?
N1A C11A C12A C17A -2.9(2) . . . . ?
C11A C12A C13A C14A -0.9(2) . . . . ?
C17A C12A C13A C14A 178.85(15) . . . . ?
C12A C13A C14A C15A 1.9(3) . . . . ?
C13A C14A C15A C16A -0.6(3) . . . . ?
C14A C15A C16A C11A -1.5(2) . . . . ?
C14A C15A C16A C20A 176.68(17) . . . . ?
C12A C11A C16A C15A 2.6(2) . . . . ?
N1A C11A C16A C15A -175.67(14) . . . . ?
C12A C11A C16A C20A -175.59(15) . . . . ?
N1A C11A C16A C20A 6.2(2) . . . . ?
C13A C12A C17A C19A -94.2(2) . . . . ?
C11A C12A C17A C19A 85.5(2) . . . . ?
C13A C12A C17A C18A 30.0(2) . . . . ?
C11A C12A C17A C18A -150.27(16) . . . . ?
C15A C16A C20A C22A 65.3(3) . . . . ?
C11A C16A C20A C22A -116.5(2) . . . . ?
C15A C16A C20A C21A -56.9(2) . . . . ?
C11A C16A C20A C21A 121.2(2) . . . . ?
C1A N2A C31A C36C 97.3(7) . . . . ?
C3A N2A C31A C36C -86.3(7) . . . . ?
C1A N2A C31A C32C -77.9(4) . . . . ?
C3A N2A C31A C32C 98.5(4) . . . . ?
C1A N2A C31A C32A -98.3(3) . . . . ?
C3A N2A C31A C32A 78.1(3) . . . . ?
C1A N2A C31A C36A 86.8(6) . . . . ?
C3A N2A C31A C36A -96.8(6) . . . . ?
C36A C31A C32A C33A -2.7(9) . . . . ?
N2A C31A C32A C33A -177.5(5) . . . . ?
C36A C31A C32A C37A -179.2(7) . . . . ?
N2A C31A C32A C37A 6.0(6) . . . . ?
C31A C32A C33A C34A 4.2(10) . . . . ?
C37A C32A C33A C34A -179.2(7) . . . . ?
C32A C33A C34A C35A -6.1(15) . . . . ?
C33A C34A C35A C36A 6(2) . . . . ?
C34A C35A C36A C31A -5(2) . . . . ?
C34A C35A C36A C40A 177.3(12) . . . . ?
C32A C31A C36A C35A 2.9(15) . . . . ?
N2A C31A C36A C35A 177.2(10) . . . . ?
C32A C31A C36A C40A -178.9(6) . . . . ?
N2A C31A C36A C40A -4.7(12) . . . . ?
C33A C32A C37A C38A -70.2(7) . . . . ?
C31A C32A C37A C38A 106.1(6) . . . . ?
C33A C32A C37A C39A 52.5(8) . . . . ?
C31A C32A C37A C39A -131.2(6) . . . . ?
C35A C36A C40A C41A 36.8(17) . . . . ?
C31A C36A C40A C41A -141.0(9) . . . . ?
C35A C36A C40A C42A -88.4(16) . . . . ?
C31A C36A C40A C42A 93.8(11) . . . . ?
C36C C31A C32C C33C 5.2(11) . . . . ?
N2A C31A C32C C33C -179.9(5) . . . . ?
C36C C31A C32C C37C -178.3(9) . . . . ?
N2A C31A C32C C37C -3.4(8) . . . . ?
C31A C32C C33C C34C -3.7(13) . . . . ?
C37C C32C C33C C34C 179.9(9) . . . . ?
C32C C33C C34C C35C 3(2) . . . . ?
C33C C34C C35C C36C -3(3) . . . . ?
C32C C31A C36C C35C -5.4(18) . . . . ?
N2A C31A C36C C35C 179.1(13) . . . . ?
C32C C31A C36C C40C 178.1(10) . . . . ?
N2A C31A C36C C40C 2.7(15) . . . . ?
C34C C35C C36C C31A 4(3) . . . . ?
C34C C35C C36C C40C -178.9(15) . . . . ?
C33C C32C C37C C39C 88.2(9) . . . . ?
C31A C32C C37C C39C -88.2(8) . . . . ?
C33C C32C C37C C38C -36.8(10) . . . . ?
C31A C32C C37C C38C 146.9(5) . . . . ?
C31A C36C C40C C41C -122.0(15) . . . . ?
C35C C36C C40C C41C 61.4(18) . . . . ?
C31A C36C C40C C42C 113.0(15) . . . . ?
C35C C36C C40C C42C -63.6(18) . . . . ?
C4A P1A C51A C56A -15.30(16) . . . . ?
C61A P1A C51A C56A 88.94(15) . . . . ?
C4A P1A C51A C52A 163.15(13) . . . . ?
C61A P1A C51A C52A -92.61(13) . . . . ?
C56A C51A C52A C53A -0.3(3) . . . . ?
P1A C51A C52A C53A -178.88(14) . . . . ?
C51A C52A C53A C54A 1.4(3) . . . . ?
C52A C53A C54A C55A -1.5(3) . . . . ?
C53A C54A C55A C56A 0.7(4) . . . . ?
C52A C51A C56A C55A -0.5(3) . . . . ?
P1A C51A C56A C55A 177.98(17) . . . . ?
C54A C55A C56A C51A 0.3(4) . . . . ?
C4A P1A C61A C62A 139.30(12) . . . . ?
C51A P1A C61A C62A 32.42(13) . . . . ?
C4A P1A C61A C66A -46.54(13) . . . . ?
C51A P1A C61A C66A -153.42(12) . . . . ?
C66A C61A C62A C63A 0.2(2) . . . . ?
P1A C61A C62A C63A 174.44(13) . . . . ?
C61A C62A C63A C64A 0.1(3) . . . . ?
C62A C63A C64A C65A 0.0(3) . . . . ?
C63A C64A C65A C66A -0.3(3) . . . . ?
C64A C65A C66A C61A 0.6(2) . . . . ?
C62A C61A C66A C65A -0.5(2) . . . . ?
P1A C61A C66A C65A -174.92(12) . . . . ?
C2B N1B C1B C4B 178.48(18) . . . . ?
C11B N1B C1B C4B -8.6(9) . . . . ?
C11D N1B C1B N2B -172.0(10) . . . . ?
C2B N1B C1B N2B -0.68(16) . . . . ?
C11B N1B C1B N2B 172.3(9) . . . . ?
C11D N1B C1B C4D 14.1(15) . . . . ?
C2B N1B C1B C4D -174.6(11) . . . . ?
C3B N2B C1B C4B -179.05(16) . . . . ?
C31B N2B C1B C4B 8.9(2) . . . . ?
C3B N2B C1B N1B 0.21(17) . . . . ?
C31B N2B C1B N1B -171.79(14) . . . . ?
C3B N2B C1B C4D 170.3(18) . . . . ?
C31B N2B C1B C4D -1.7(18) . . . . ?
C1B N1B C2B C3B 0.92(19) . . . . ?
C11D N1B C2B C3B 172.6(9) . . . . ?
C11B N1B C2B C3B -172.3(9) . . . . ?
N1B C2B C3B N2B -0.8(2) . . . . ?
C1B N2B C3B C2B 0.35(19) . . . . ?
C31B N2B C3B C2B 172.38(16) . . . . ?
N1B C1B C4B P1B -12.5(3) . . . . ?
N2B C1B C4B P1B 166.55(13) . . . . ?
C51B P1B C4B C1B 122.18(17) . . . . ?
C61B P1B C4B C1B -135.23(18) . . . . ?
N1B C1B C4D P1D -178.3(14) . . . . ?
N2B C1B C4D P1D 12(3) . . . . ?
C61D P1D C4D C1B 110.8(19) . . . . ?
C51D P1D C4D C1B -149.2(18) . . . . ?
C1B N1B C11B C12B -82.5(17) . . . . ?
C2B N1B C11B C12B 89.5(17) . . . . ?
C1B N1B C11B C16B 101.5(15) . . . . ?
C2B N1B C11B C16B -86.4(16) . . . . ?
C16B C11B C12B C13B 3(3) . . . . ?
N1B C11B C12B C13B -172.4(12) . . . . ?
C16B C11B C12B C17B -178.2(15) . . . . ?
N1B C11B C12B C17B 6(2) . . . . ?
C11B C12B C13B C14B 0.0(17) . . . . ?
C17B C12B C13B C14B -178.7(10) . . . . ?
C12B C13B C14B C15B -1.8(13) . . . . ?
C13B C14B C15B C16B 0.5(13) . . . . ?
C14B C15B C16B C11B 2.3(16) . . . . ?
C14B C15B C16B C20B 179.5(8) . . . . ?
C12B C11B C16B C15B -4(3) . . . . ?
N1B C11B C16B C15B 171.3(11) . . . . ?
C12B C11B C16B C20B 178.5(15) . . . . ?
N1B C11B C16B C20B -6(2) . . . . ?
C11B C12B C17B C18B 142.3(15) . . . . ?
C13B C12B C17B C18B -39.1(16) . . . . ?
C11B C12B C17B C19B -97.0(18) . . . . ?
C13B C12B C17B C19B 81.6(14) . . . . ?
C15B C16B C20B C21B 47.9(11) . . . . ?
C11B C16B C20B C21B -135.1(13) . . . . ?
C15B C16B C20B C22B -78.2(13) . . . . ?
C11B C16B C20B C22B 98.8(15) . . . . ?
C1B N1B C11D C16D 94.7(16) . . . . ?
C2B N1B C11D C16D -75.5(16) . . . . ?
C1B N1B C11D C12D -83.0(15) . . . . ?
C2B N1B C11D C12D 106.8(14) . . . . ?
C16D C11D C12D C13D 0(2) . . . . ?
N1B C11D C12D C13D 177.4(11) . . . . ?
C16D C11D C12D C17D 179.1(12) . . . . ?
N1B C11D C12D C17D -3(2) . . . . ?
C11D C12D C13D C14D 0.1(16) . . . . ?
C17D C12D C13D C14D -179.2(9) . . . . ?
C12D C13D C14D C15D -1.1(13) . . . . ?
C13D C14D C15D C16D 2.1(13) . . . . ?
N1B C11D C16D C15D -176.4(11) . . . . ?
C12D C11D C16D C15D 1(2) . . . . ?
N1B C11D C16D C20D 4(2) . . . . ?
C12D C11D C16D C20D -178.0(12) . . . . ?
C14D C15D C16D C11D -2.2(15) . . . . ?
C14D C15D C16D C20D 177.0(7) . . . . ?
C13D C12D C17D C18D -28.9(13) . . . . ?
C11D C12D C17D C18D 151.8(12) . . . . ?
C13D C12D C17D C19D 101.1(11) . . . . ?
C11D C12D C17D C19D -78.2(15) . . . . ?
C11D C16D C20D C22D 111.0(13) . . . . ?
C15D C16D C20D C22D -68.2(10) . . . . ?
C11D C16D C20D C21D -127.1(14) . . . . ?
C15D C16D C20D C21D 53.7(11) . . . . ?
C1B N2B C31B C36B -83.1(2) . . . . ?
C3B N2B C31B C36B 105.98(19) . . . . ?
C1B N2B C31B C32B 96.77(19) . . . . ?
C3B N2B C31B C32B -74.1(2) . . . . ?
C36B C31B C32B C33B -2.5(3) . . . . ?
N2B C31B C32B C33B 177.62(15) . . . . ?
C36B C31B C32B C37B 174.82(17) . . . . ?
N2B C31B C32B C37B -5.1(2) . . . . ?
C31B C32B C33B C34B 1.5(3) . . . . ?
C37B C32B C33B C34B -175.8(2) . . . . ?
C32B C33B C34B C35B 0.2(3) . . . . ?
C33B C34B C35B C36B -1.0(3) . . . . ?
C32B C31B C36B C35B 1.8(3) . . . . ?
N2B C31B C36B C35B -178.31(16) . . . . ?
C32B C31B C36B C40B -178.75(17) . . . . ?
N2B C31B C36B C40B 1.1(2) . . . . ?
C34B C35B C36B C31B 0.0(3) . . . . ?
C34B C35B C36B C40B -179.5(2) . . . . ?
C31B C32B C37B C38B -109.4(2) . . . . ?
C33B C32B C37B C38B 67.8(3) . . . . ?
C31B C32B C37B C39B 125.8(2) . . . . ?
C33B C32B C37B C39B -57.0(3) . . . . ?
C31B C36B C40B C41B 133.83(19) . . . . ?
C35B C36B C40B C41B -46.7(3) . . . . ?
C31B C36B C40B C42B -102.4(2) . . . . ?
C35B C36B C40B C42B 77.1(2) . . . . ?
C4B P1B C51B C56B 4.4(2) . . . . ?
C61B P1B C51B C56B -97.82(18) . . . . ?
C4B P1B C51B C52B -173.77(17) . . . . ?
C61B P1B C51B C52B 84.06(18) . . . . ?
C56B C51B C52B C53B 0.0(4) . . . . ?
P1B C51B C52B C53B 178.2(2) . . . . ?
C51B C52B C53B C54B 0.9(4) . . . . ?
C52B C53B C54B C55B -1.2(5) . . . . ?
C53B C54B C55B C56B 0.6(5) . . . . ?
C52B C51B C56B C55B -0.6(4) . . . . ?
P1B C51B C56B C55B -178.7(2) . . . . ?
C54B C55B C56B C51B 0.3(5) . . . . ?
C4B P1B C61B C62B -83.9(2) . . . . ?
C51B P1B C61B C62B 22.6(2) . . . . ?
C4B P1B C61B C66B 95.14(17) . . . . ?
C51B P1B C61B C66B -158.32(16) . . . . ?
C66B C61B C62B C63B -2.6(4) . . . . ?
P1B C61B C62B C63B 176.5(3) . . . . ?
C61B C62B C63B C64B 1.1(6) . . . . ?
C62B C63B C64B C65B 1.0(6) . . . . ?
C63B C64B C65B C66B -1.5(4) . . . . ?
C62B C61B C66B C65B 2.1(3) . . . . ?
P1B C61B C66B C65B -177.05(18) . . . . ?
C64B C65B C66B C61B -0.1(4) . . . . ?
C4D P1D C51D C52D -62.9(14) . . . . ?
C61D P1D C51D C52D 43.1(14) . . . . ?
C4D P1D C51D C56D 108.6(14) . . . . ?
C61D P1D C51D C56D -145.4(13) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
P1D C51D C52D C53D 171.0(16) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
P1D C51D C56D C55D -172.0(15) . . . . ?
C4D P1D C61D C62D 173.6(15) . . . . ?
C51D P1D C61D C62D 73.7(14) . . . . ?
C4D P1D C61D C66D -18.0(17) . . . . ?
C51D P1D C61D C66D -117.9(14) . . . . ?
C66D C61D C62D C63D 0.0 . . . . ?
P1D C61D C62D C63D 168.4(19) . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C65D 0.0 . . . . ?
C63D C64D C65D C66D 0.0 . . . . ?
C64D C65D C66D C61D 0.0 . . . . ?
C62D C61D C66D C65D 0.0 . . . . ?
P1D C61D C66D C65D -168.2(19) . . . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_riv15hf
_database_code_depnum_ccdc_archive 'CCDC 1448849'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_riv15hf             
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as 
RESPONSE: The report formula and molecular weight includes the contributions
of the solvent toluene molecule that was removed by use of the SQUEEZE 
routine of the program PLATON. See _platon_squeeze_details at the end of this
CIF for more information.
;
_vrf_PLAT924_riv15hf             
;
PROBLEM: The Reported and Calculated Rho(min) Differ by .       1.29 eA-3  
RESPONSE: The Reported and Calculated values may differ slightly due to
 a differing peak interpolation algorithm.  The value reported in this CIF
for _refine_diff_density_min  is -1.292, as calculated by SHELXL-2014.  It
is unclear as to how CHECKCIF is misinterpreting this value.
;
_vrf_FORMU01_riv15hf             
;
PROBLEM: There is a discrepancy between the atom counts in the  
RESPONSE: see response to CHEMW03
;
_vrf_CELLZ01_riv15hf             
;
PROBLEM: Difference between formula and atom_site contents detected.  
RESPONSE: see response to CHEMW03
;
_vrf_PLAT041_riv15hf             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check  
RESPONSE: see response to CHEMW03
;
_vrf_PLAT068_riv15hf             
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: see response to CHEMW03
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H51 Au Cl N2 P'
_chemical_formula_weight         865.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7488(6)
_cell_length_b                   20.0872(13)
_cell_length_c                   20.8717(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.4585(10)
_cell_angle_gamma                90
_cell_volume                     4042.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8164
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      19.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    3.776
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36511
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9373
_reflns_number_gt                7578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+2.9153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9373
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.32585(2) 0.71392(2) 0.36847(2) 0.03586(6) Uani 1 1 d . . . . .
Cl Cl 0.21776(14) 0.78847(6) 0.42745(6) 0.0663(3) Uani 1 1 d . . . . .
P P 0.38937(8) 0.63794(4) 0.30043(4) 0.02923(17) Uani 1 1 d . . . . .
N1 N 0.7502(3) 0.67663(13) 0.34868(13) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.7979(2) 0.57747(12) 0.31537(13) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.6885(3) 0.62005(15) 0.32070(15) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.8944(3) 0.66780(17) 0.36186(17) 0.0342(7) Uani 1 1 d . . . . .
H2 H 0.9598 0.6993 0.3818 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9231(3) 0.60738(16) 0.34132(17) 0.0339(7) Uani 1 1 d . . . . .
H3 H 1.0126 0.5881 0.3439 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5522(3) 0.60267(16) 0.29971(16) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.5456 0.5602 0.2795 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6810(3) 0.73670(16) 0.36414(16) 0.0305(7) Uani 1 1 d . . . . .
C12 C 0.6652(4) 0.74778(18) 0.42835(17) 0.0370(7) Uani 1 1 d . . . . .
C13 C 0.6027(4) 0.8075(2) 0.4425(2) 0.0509(10) Uani 1 1 d . . . . .
H13 H 0.5898 0.8166 0.4859 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5597(4) 0.8533(2) 0.3952(2) 0.0536(10) Uani 1 1 d . . . . .
H14 H 0.5166 0.8934 0.4060 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5786(4) 0.8415(2) 0.3318(2) 0.0499(10) Uani 1 1 d . . . . .
H15 H 0.5489 0.8740 0.2997 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6406(4) 0.78282(17) 0.31384(18) 0.0362(8) Uani 1 1 d . . . . .
C17 C 0.7103(4) 0.6971(2) 0.48191(18) 0.0455(9) Uani 1 1 d . . . . .
H17 H 0.7570 0.6597 0.4621 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5857(5) 0.6682(3) 0.5086(2) 0.0724(14) Uani 1 1 d . . . . .
H18A H 0.5201 0.6498 0.4729 0.109 Uiso 1 1 calc R U . . .
H18B H 0.6169 0.6328 0.5397 0.109 Uiso 1 1 calc R U . . .
H18C H 0.5402 0.7034 0.5303 0.109 Uiso 1 1 calc R U . . .
C19 C 0.8142(6) 0.7261(3) 0.5353(3) 0.0827(17) Uani 1 1 d . . . . .
H19A H 0.8930 0.7444 0.5169 0.124 Uiso 1 1 calc R U . . .
H19B H 0.7702 0.7617 0.5572 0.124 Uiso 1 1 calc R U . . .
H19C H 0.8469 0.6912 0.5667 0.124 Uiso 1 1 calc R U . . .
C20 C 0.6639(4) 0.7684(2) 0.24542(19) 0.0477(9) Uani 1 1 d . . . . .
H20 H 0.6411 0.7205 0.2364 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5711(5) 0.8098(3) 0.1952(2) 0.0645(12) Uani 1 1 d . . . . .
H21A H 0.5905 0.7985 0.1518 0.097 Uiso 1 1 calc R U . . .
H21B H 0.4736 0.8003 0.1982 0.097 Uiso 1 1 calc R U . . .
H21C H 0.5895 0.8572 0.2035 0.097 Uiso 1 1 calc R U . . .
C22 C 0.8169(5) 0.7787(2) 0.2378(3) 0.0674(14) Uani 1 1 d . . . . .
H22A H 0.8296 0.7691 0.1930 0.101 Uiso 1 1 calc R U . . .
H22B H 0.8435 0.8249 0.2483 0.101 Uiso 1 1 calc R U . . .
H22C H 0.8751 0.7487 0.2672 0.101 Uiso 1 1 calc R U . . .
C31 C 0.7848(3) 0.51048(15) 0.29054(16) 0.0311(7) Uani 1 1 d . . . . .
C32 C 0.7879(3) 0.45804(17) 0.33508(18) 0.0362(7) Uani 1 1 d . . . . .
C33 C 0.7851(4) 0.39350(18) 0.3101(2) 0.0466(9) Uani 1 1 d . . . . .
H33 H 0.7869 0.3565 0.3386 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7796(4) 0.3827(2) 0.2445(2) 0.0524(10) Uani 1 1 d . . . . .
H34 H 0.7808 0.3384 0.2288 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7726(4) 0.43484(19) 0.2015(2) 0.0452(9) Uani 1 1 d . . . . .
H35 H 0.7672 0.4262 0.1564 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7733(3) 0.50054(18) 0.22372(17) 0.0367(7) Uani 1 1 d . . . . .
C37 C 0.7869(4) 0.46944(19) 0.40704(18) 0.0433(8) Uani 1 1 d . . . . .
H37 H 0.8218 0.5156 0.4172 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6396(5) 0.4661(3) 0.4225(2) 0.0842(18) Uani 1 1 d . . . . .
H38A H 0.6404 0.4735 0.4690 0.126 Uiso 1 1 calc R U . . .
H38B H 0.5831 0.5005 0.3979 0.126 Uiso 1 1 calc R U . . .
H38C H 0.6002 0.4221 0.4106 0.126 Uiso 1 1 calc R U . . .
C39 C 0.8793(5) 0.4221(3) 0.4510(2) 0.0683(13) Uani 1 1 d . . . . .
H39A H 0.9742 0.4244 0.4409 0.102 Uiso 1 1 calc R U . . .
H39B H 0.8790 0.4348 0.4963 0.102 Uiso 1 1 calc R U . . .
H39C H 0.8443 0.3765 0.4442 0.102 Uiso 1 1 calc R U . . .
C40 C 0.7621(4) 0.55881(19) 0.17624(17) 0.0410(8) Uani 1 1 d . . . . .
H40 H 0.7247 0.5978 0.1979 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6622(5) 0.5444(3) 0.1139(2) 0.0613(12) Uani 1 1 d . . . . .
H41A H 0.5713 0.5318 0.1249 0.092 Uiso 1 1 calc R U . . .
H41B H 0.6525 0.5843 0.0866 0.092 Uiso 1 1 calc R U . . .
H41C H 0.6989 0.5078 0.0904 0.092 Uiso 1 1 calc R U . . .
C42 C 0.9041(5) 0.5784(3) 0.1599(2) 0.0668(13) Uani 1 1 d . . . . .
H42A H 0.8937 0.6158 0.1294 0.100 Uiso 1 1 calc R U . . .
H42B H 0.9645 0.5916 0.1996 0.100 Uiso 1 1 calc R U . . .
H42C H 0.9452 0.5405 0.1402 0.100 Uiso 1 1 calc R U . . .
C51 C 0.2887(3) 0.56280(17) 0.31099(17) 0.0335(7) Uani 1 1 d . . . . .
C52 C 0.2220(4) 0.52624(19) 0.25832(19) 0.0414(8) Uani 1 1 d . . . . .
H52 H 0.2256 0.5411 0.2154 0.050 Uiso 1 1 calc R U . . .
C53 C 0.1506(4) 0.4685(2) 0.2685(2) 0.0507(10) Uani 1 1 d . . . . .
H53 H 0.1038 0.4443 0.2327 0.061 Uiso 1 1 calc R U . . .
C54 C 0.1477(4) 0.4462(2) 0.3307(2) 0.0495(10) Uani 1 1 d . . . . .
H54 H 0.0999 0.4063 0.3376 0.059 Uiso 1 1 calc R U . . .
C55 C 0.2139(4) 0.4816(2) 0.3831(2) 0.0465(9) Uani 1 1 d . . . . .
H55 H 0.2117 0.4658 0.4259 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2834(4) 0.53987(19) 0.37349(18) 0.0395(8) Uani 1 1 d . . . . .
H56 H 0.3276 0.5644 0.4097 0.047 Uiso 1 1 calc R U . . .
C61 C 0.3194(3) 0.66573(16) 0.21886(16) 0.0330(7) Uani 1 1 d . . . . .
C62 C 0.3884(4) 0.6559(2) 0.16621(18) 0.0484(9) Uani 1 1 d . . . . .
H62 H 0.4753 0.6337 0.1720 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3320(5) 0.6783(3) 0.1051(2) 0.0590(11) Uani 1 1 d . . . . .
H63 H 0.3806 0.6713 0.0694 0.071 Uiso 1 1 calc R U . . .
C64 C 0.2063(5) 0.7106(2) 0.0959(2) 0.0517(10) Uani 1 1 d . . . . .
H64 H 0.1685 0.7263 0.0541 0.062 Uiso 1 1 calc R U . . .
C65 C 0.1352(4) 0.72017(19) 0.1478(2) 0.0460(9) Uani 1 1 d . . . . .
H65 H 0.0473 0.7415 0.1415 0.055 Uiso 1 1 calc R U . . .
C66 C 0.1919(4) 0.69870(18) 0.20878(18) 0.0373(8) Uani 1 1 d . . . . .
H66 H 0.1436 0.7065 0.2444 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
Au P 2.2334(8) . ?
Au Cl 2.2914(10) . ?
P C4 1.741(3) . ?
P C61 1.826(3) . ?
P C51 1.831(3) . ?
N1 C1 1.375(4) . ?
N1 C2 1.404(4) . ?
N1 C11 1.442(4) . ?
N2 C1 1.384(4) . ?
N2 C3 1.396(4) . ?
N2 C31 1.441(4) . ?
C1 C4 1.381(4) . ?
C2 C3 1.330(5) . ?
C11 C12 1.389(5) . ?
C11 C16 1.412(5) . ?
C12 C13 1.397(5) . ?
C12 C17 1.527(5) . ?
C13 C14 1.368(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.401(5) . ?
C16 C20 1.507(5) . ?
C17 C19 1.509(6) . ?
C17 C18 1.524(6) . ?
C20 C21 1.526(6) . ?
C20 C22 1.537(6) . ?
C31 C36 1.397(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.396(5) . ?
C32 C37 1.521(5) . ?
C33 C34 1.378(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.399(5) . ?
C36 C40 1.527(5) . ?
C37 C38 1.519(6) . ?
C37 C39 1.522(6) . ?
C40 C42 1.525(5) . ?
C40 C41 1.533(5) . ?
C51 C56 1.391(5) . ?
C51 C52 1.400(5) . ?
C52 C53 1.385(5) . ?
C53 C54 1.376(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.382(5) . ?
C61 C62 1.384(5) . ?
C61 C66 1.396(5) . ?
C62 C63 1.387(6) . ?
C63 C64 1.375(6) . ?
C64 C65 1.383(7) . ?
C65 C66 1.380(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au Cl 168.72(4) . . ?
C4 P C61 109.43(15) . . ?
C4 P C51 99.84(15) . . ?
C61 P C51 103.36(15) . . ?
C4 P Au 128.48(11) . . ?
C61 P Au 106.46(11) . . ?
C51 P Au 106.45(11) . . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C11 126.6(3) . . ?
C2 N1 C11 123.4(3) . . ?
C1 N2 C3 110.0(3) . . ?
C1 N2 C31 125.3(2) . . ?
C3 N2 C31 124.6(2) . . ?
N1 C1 C4 133.1(3) . . ?
N1 C1 N2 104.5(2) . . ?
C4 C1 N2 122.3(3) . . ?
C3 C2 N1 107.7(3) . . ?
C2 C3 N2 107.7(3) . . ?
C1 C4 P 136.9(3) . . ?
C12 C11 C16 123.6(3) . . ?
C12 C11 N1 118.1(3) . . ?
C16 C11 N1 118.1(3) . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C17 122.6(3) . . ?
C13 C12 C17 120.3(3) . . ?
C14 C13 C12 121.4(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C16 121.5(4) . . ?
C15 C16 C11 115.9(3) . . ?
C15 C16 C20 123.1(3) . . ?
C11 C16 C20 121.0(3) . . ?
C19 C17 C18 111.2(4) . . ?
C19 C17 C12 111.9(4) . . ?
C18 C17 C12 111.3(3) . . ?
C16 C20 C21 112.9(3) . . ?
C16 C20 C22 110.9(4) . . ?
C21 C20 C22 110.0(4) . . ?
C36 C31 C32 123.0(3) . . ?
C36 C31 N2 118.8(3) . . ?
C32 C31 N2 118.1(3) . . ?
C33 C32 C31 116.9(3) . . ?
C33 C32 C37 120.4(3) . . ?
C31 C32 C37 122.6(3) . . ?
C34 C33 C32 120.8(4) . . ?
C35 C34 C33 121.4(4) . . ?
C34 C35 C36 120.3(4) . . ?
C31 C36 C35 117.5(3) . . ?
C31 C36 C40 121.7(3) . . ?
C35 C36 C40 120.8(3) . . ?
C38 C37 C32 110.3(3) . . ?
C38 C37 C39 109.8(4) . . ?
C32 C37 C39 114.4(3) . . ?
C42 C40 C36 111.3(3) . . ?
C42 C40 C41 110.1(3) . . ?
C36 C40 C41 112.4(3) . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 P 118.7(3) . . ?
C52 C51 P 122.2(3) . . ?
C53 C52 C51 120.3(4) . . ?
C54 C53 C52 119.8(4) . . ?
C53 C54 C55 120.5(4) . . ?
C56 C55 C54 120.1(4) . . ?
C55 C56 C51 120.3(4) . . ?
C62 C61 C66 118.3(3) . . ?
C62 C61 P 122.6(3) . . ?
C66 C61 P 119.2(3) . . ?
C61 C62 C63 120.7(4) . . ?
C64 C63 C62 120.4(4) . . ?
C63 C64 C65 119.7(4) . . ?
C66 C65 C64 120.0(4) . . ?
C65 C66 C61 120.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl Au P C4 -175.2(2) . . . . ?
Cl Au P C61 52.2(2) . . . . ?
Cl Au P C51 -57.6(2) . . . . ?
C2 N1 C1 C4 178.9(4) . . . . ?
C11 N1 C1 C4 0.0(6) . . . . ?
C2 N1 C1 N2 -1.7(3) . . . . ?
C11 N1 C1 N2 179.4(3) . . . . ?
C3 N2 C1 N1 1.5(3) . . . . ?
C31 N2 C1 N1 177.9(3) . . . . ?
C3 N2 C1 C4 -179.0(3) . . . . ?
C31 N2 C1 C4 -2.6(5) . . . . ?
C1 N1 C2 C3 1.3(4) . . . . ?
C11 N1 C2 C3 -179.8(3) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N2 C3 C2 -0.8(4) . . . . ?
C31 N2 C3 C2 -177.2(3) . . . . ?
N1 C1 C4 P -4.3(6) . . . . ?
N2 C1 C4 P 176.5(3) . . . . ?
C61 P C4 C1 106.7(4) . . . . ?
C51 P C4 C1 -145.2(4) . . . . ?
Au P C4 C1 -24.9(5) . . . . ?
C1 N1 C11 C12 102.8(4) . . . . ?
C2 N1 C11 C12 -76.0(4) . . . . ?
C1 N1 C11 C16 -81.0(4) . . . . ?
C2 N1 C11 C16 100.2(4) . . . . ?
C16 C11 C12 C13 1.5(5) . . . . ?
N1 C11 C12 C13 177.6(3) . . . . ?
C16 C11 C12 C17 -179.8(3) . . . . ?
N1 C11 C12 C17 -3.7(5) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C17 C12 C13 C14 -179.1(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 0.5(6) . . . . ?
C14 C15 C16 C20 -179.5(4) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
N1 C11 C16 C15 -177.6(3) . . . . ?
C12 C11 C16 C20 178.4(4) . . . . ?
N1 C11 C16 C20 2.4(5) . . . . ?
C11 C12 C17 C19 122.2(4) . . . . ?
C13 C12 C17 C19 -59.2(5) . . . . ?
C11 C12 C17 C18 -112.7(4) . . . . ?
C13 C12 C17 C18 65.9(5) . . . . ?
C15 C16 C20 C21 -20.4(6) . . . . ?
C11 C16 C20 C21 159.5(4) . . . . ?
C15 C16 C20 C22 103.5(4) . . . . ?
C11 C16 C20 C22 -76.5(4) . . . . ?
C1 N2 C31 C36 85.2(4) . . . . ?
C3 N2 C31 C36 -99.0(4) . . . . ?
C1 N2 C31 C32 -96.4(4) . . . . ?
C3 N2 C31 C32 79.5(4) . . . . ?
C36 C31 C32 C33 2.8(5) . . . . ?
N2 C31 C32 C33 -175.5(3) . . . . ?
C36 C31 C32 C37 -174.2(3) . . . . ?
N2 C31 C32 C37 7.5(4) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C37 C32 C33 C34 177.1(3) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C32 C31 C36 C35 -3.6(5) . . . . ?
N2 C31 C36 C35 174.7(3) . . . . ?
C32 C31 C36 C40 176.5(3) . . . . ?
N2 C31 C36 C40 -5.2(4) . . . . ?
C34 C35 C36 C31 1.5(5) . . . . ?
C34 C35 C36 C40 -178.6(3) . . . . ?
C33 C32 C37 C38 -82.6(5) . . . . ?
C31 C32 C37 C38 94.3(4) . . . . ?
C33 C32 C37 C39 41.7(5) . . . . ?
C31 C32 C37 C39 -141.4(4) . . . . ?
C31 C36 C40 C42 93.9(4) . . . . ?
C35 C36 C40 C42 -86.0(4) . . . . ?
C31 C36 C40 C41 -142.1(3) . . . . ?
C35 C36 C40 C41 37.9(5) . . . . ?
C4 P C51 C56 86.8(3) . . . . ?
C61 P C51 C56 -160.4(3) . . . . ?
Au P C51 C56 -48.4(3) . . . . ?
C4 P C51 C52 -90.5(3) . . . . ?
C61 P C51 C52 22.3(3) . . . . ?
Au P C51 C52 134.2(3) . . . . ?
C56 C51 C52 C53 0.6(5) . . . . ?
P C51 C52 C53 177.9(3) . . . . ?
C51 C52 C53 C54 -1.3(6) . . . . ?
C52 C53 C54 C55 0.9(6) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C54 C55 C56 C51 -0.9(5) . . . . ?
C52 C51 C56 C55 0.5(5) . . . . ?
P C51 C56 C55 -176.9(3) . . . . ?
C4 P C61 C62 2.6(4) . . . . ?
C51 P C61 C62 -103.1(3) . . . . ?
Au P C61 C62 145.0(3) . . . . ?
C4 P C61 C66 -176.9(3) . . . . ?
C51 P C61 C66 77.5(3) . . . . ?
Au P C61 C66 -34.5(3) . . . . ?
C66 C61 C62 C63 -0.1(6) . . . . ?
P C61 C62 C63 -179.5(3) . . . . ?
C61 C62 C63 C64 0.0(7) . . . . ?
C62 C63 C64 C65 -0.7(7) . . . . ?
C63 C64 C65 C66 1.5(6) . . . . ?
C64 C65 C66 C61 -1.6(6) . . . . ?
C62 C61 C66 C65 0.9(5) . . . . ?
P C61 C66 C65 -179.7(3) . . . . ?

_refine_diff_density_max         1.671
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_riv1547
_database_code_depnum_ccdc_archive 'CCDC 1448850'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 N3'
_chemical_formula_sum            'C30 H43 N3'
_chemical_formula_weight         445.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3774(2)
_cell_length_b                   20.2169(4)
_cell_length_c                   15.0009(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0916(11)
_cell_angle_gamma                90
_cell_volume                     2799.90(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      73.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.463
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108108
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         74.156
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5659
_reflns_number_gt                5104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5659
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.39336(9) 0.41069(4) 0.33301(6) 0.02940(19) Uani 1 1 d . . . . .
N2 N 0.48878(9) 0.32879(4) 0.42209(6) 0.02818(19) Uani 1 1 d . . . . .
N3 N 0.30093(10) 0.23030(4) 0.30296(6) 0.0346(2) Uani 1 1 d . . . . .
C1 C 0.38497(10) 0.34210(5) 0.34500(6) 0.0266(2) Uani 1 1 d . . . . .
C2 C 0.50381(11) 0.43686(5) 0.39814(7) 0.0323(2) Uani 1 1 d . . . . .
H2 H 0.5338 0.4818 0.4028 0.039 Uiso 1 1 calc R U . . .
C3 C 0.55971(12) 0.38788(5) 0.45247(7) 0.0331(2) Uani 1 1 d . . . . .
H3 H 0.6352 0.3922 0.5034 0.040 Uiso 1 1 calc R U . . .
C4 C 0.29594(12) 0.30053(5) 0.29150(7) 0.0333(2) Uani 1 1 d . . . . .
H4 H 0.2267 0.3187 0.2440 0.040 Uiso 1 1 calc R U . . .
C5 C 0.17783(15) 0.20475(7) 0.33945(10) 0.0497(3) Uani 1 1 d . . . . .
H5A H 0.1864 0.1566 0.3460 0.060 Uiso 1 1 calc R U . . .
H5B H 0.1763 0.2248 0.3988 0.060 Uiso 1 1 calc R U . . .
H5C H 0.0879 0.2157 0.2982 0.060 Uiso 1 1 calc R U . . .
C6 C 0.31056(17) 0.19769(7) 0.21760(10) 0.0510(3) Uani 1 1 d . . . . .
H6A H 0.3139 0.1497 0.2265 0.061 Uiso 1 1 calc R U . . .
H6B H 0.2256 0.2092 0.1723 0.061 Uiso 1 1 calc R U . . .
H6C H 0.3986 0.2122 0.1965 0.061 Uiso 1 1 calc R U . . .
C11 C 0.31035(12) 0.44635(5) 0.25937(7) 0.0302(2) Uani 1 1 d . . . . .
C12 C 0.37324(12) 0.46146(5) 0.18376(8) 0.0356(2) Uani 1 1 d . . . . .
C13 C 0.28940(15) 0.49767(6) 0.11400(8) 0.0440(3) Uani 1 1 d . . . . .
H13 H 0.3294 0.5092 0.0622 0.053 Uiso 1 1 calc R U . . .
C14 C 0.15044(15) 0.51679(6) 0.11902(9) 0.0468(3) Uani 1 1 d . . . . .
H14 H 0.0958 0.5415 0.0710 0.056 Uiso 1 1 calc R U . . .
C15 C 0.08964(13) 0.50022(6) 0.19373(9) 0.0416(3) Uani 1 1 d . . . . .
H15 H -0.0070 0.5132 0.1961 0.050 Uiso 1 1 calc R U . . .
C16 C 0.16829(12) 0.46481(5) 0.26542(7) 0.0336(2) Uani 1 1 d . . . . .
C17 C 0.52367(14) 0.43780(7) 0.17513(8) 0.0447(3) Uani 1 1 d . . . . .
H17 H 0.5719 0.4210 0.2357 0.054 Uiso 1 1 calc R U . . .
C18 C 0.61682(16) 0.49290(8) 0.14705(10) 0.0566(4) Uani 1 1 d . . . . .
H18A H 0.7126 0.4753 0.1424 0.068 Uiso 1 1 calc R U . . .
H18B H 0.5707 0.5106 0.0882 0.068 Uiso 1 1 calc R U . . .
H18C H 0.6272 0.5282 0.1924 0.068 Uiso 1 1 calc R U . . .
C19 C 0.51338(19) 0.38032(8) 0.10762(15) 0.0719(5) Uani 1 1 d . . . . .
H19A H 0.6111 0.3654 0.1025 0.086 Uiso 1 1 calc R U . . .
H19B H 0.4597 0.3437 0.1290 0.086 Uiso 1 1 calc R U . . .
H19C H 0.4628 0.3951 0.0482 0.086 Uiso 1 1 calc R U . . .
C20 C 0.10604(13) 0.44814(6) 0.34985(8) 0.0392(3) Uani 1 1 d . . . . .
H20 H 0.1477 0.4045 0.3725 0.047 Uiso 1 1 calc R U . . .
C21 C 0.15556(17) 0.49885(8) 0.42416(10) 0.0573(4) Uani 1 1 d . . . . .
H21A H 0.1148 0.4876 0.4781 0.069 Uiso 1 1 calc R U . . .
H21B H 0.2615 0.4986 0.4394 0.069 Uiso 1 1 calc R U . . .
H21C H 0.1222 0.5429 0.4028 0.069 Uiso 1 1 calc R U . . .
C22 C -0.05874(16) 0.44089(9) 0.33330(10) 0.0582(4) Uani 1 1 d . . . . .
H22A H -0.0906 0.4302 0.3905 0.070 Uiso 1 1 calc R U . . .
H22B H -0.1035 0.4825 0.3093 0.070 Uiso 1 1 calc R U . . .
H22C H -0.0878 0.4053 0.2895 0.070 Uiso 1 1 calc R U . . .
C31 C 0.48313(10) 0.27344(5) 0.48151(7) 0.0278(2) Uani 1 1 d . . . . .
C32 C 0.56704(11) 0.21768(5) 0.47079(7) 0.0312(2) Uani 1 1 d . . . . .
C33 C 0.56343(13) 0.16509(5) 0.53027(8) 0.0393(3) Uani 1 1 d . . . . .
H33 H 0.6195 0.1266 0.5248 0.047 Uiso 1 1 calc R U . . .
C34 C 0.47935(14) 0.16806(6) 0.59722(8) 0.0436(3) Uani 1 1 d . . . . .
H34 H 0.4782 0.1317 0.6372 0.052 Uiso 1 1 calc R U . . .
C35 C 0.39716(14) 0.22346(6) 0.60635(8) 0.0409(3) Uani 1 1 d . . . . .
H35 H 0.3399 0.2248 0.6527 0.049 Uiso 1 1 calc R U . . .
C36 C 0.39699(11) 0.27750(5) 0.54845(7) 0.0326(2) Uani 1 1 d . . . . .
C37 C 0.65747(13) 0.21622(6) 0.39651(9) 0.0403(3) Uani 1 1 d . . . . .
H37 H 0.6055 0.2431 0.3450 0.048 Uiso 1 1 calc R U . . .
C38 C 0.80482(15) 0.24889(8) 0.42854(13) 0.0630(4) Uani 1 1 d . . . . .
H38A H 0.8618 0.2475 0.3797 0.076 Uiso 1 1 calc R U . . .
H38B H 0.7905 0.2950 0.4451 0.076 Uiso 1 1 calc R U . . .
H38C H 0.8565 0.2251 0.4814 0.076 Uiso 1 1 calc R U . . .
C39 C 0.6748(2) 0.14685(7) 0.36096(12) 0.0651(4) Uani 1 1 d . . . . .
H39A H 0.7339 0.1485 0.3132 0.078 Uiso 1 1 calc R U . . .
H39B H 0.7224 0.1186 0.4105 0.078 Uiso 1 1 calc R U . . .
H39C H 0.5792 0.1286 0.3362 0.078 Uiso 1 1 calc R U . . .
C40 C 0.30755(13) 0.33872(6) 0.56007(8) 0.0400(3) Uani 1 1 d . . . . .
H40 H 0.3072 0.3675 0.5058 0.048 Uiso 1 1 calc R U . . .
C41 C 0.37695(16) 0.37818(7) 0.64339(9) 0.0493(3) Uani 1 1 d . . . . .
H41A H 0.3179 0.4173 0.6497 0.059 Uiso 1 1 calc R U . . .
H41B H 0.3830 0.3505 0.6975 0.059 Uiso 1 1 calc R U . . .
H41C H 0.4745 0.3921 0.6364 0.059 Uiso 1 1 calc R U . . .
C42 C 0.15044(16) 0.32210(9) 0.56512(14) 0.0685(5) Uani 1 1 d . . . . .
H42A H 0.0975 0.3629 0.5726 0.082 Uiso 1 1 calc R U . . .
H42B H 0.1054 0.2999 0.5092 0.082 Uiso 1 1 calc R U . . .
H42C H 0.1475 0.2928 0.6169 0.082 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
N1 C2 1.3974(13) . ?
N1 C1 1.4024(12) . ?
N1 C11 1.4298(12) . ?
N2 C1 1.4009(12) . ?
N2 C3 1.4040(13) . ?
N2 C31 1.4374(12) . ?
N3 C4 1.4299(13) . ?
N3 C5 1.4563(16) . ?
N3 C6 1.4570(16) . ?
C1 C4 1.3463(14) . ?
C2 C3 1.3303(15) . ?
C11 C12 1.4006(15) . ?
C11 C16 1.4016(16) . ?
C12 C13 1.4002(16) . ?
C12 C17 1.5164(17) . ?
C13 C14 1.3739(19) . ?
C14 C15 1.3847(19) . ?
C15 C16 1.3910(16) . ?
C16 C20 1.5224(16) . ?
C17 C18 1.5200(18) . ?
C17 C19 1.533(2) . ?
C20 C21 1.5258(17) . ?
C20 C22 1.5284(18) . ?
C31 C36 1.3970(15) . ?
C31 C32 1.4001(14) . ?
C32 C33 1.3922(15) . ?
C32 C37 1.5141(16) . ?
C33 C34 1.3825(18) . ?
C34 C35 1.3799(18) . ?
C35 C36 1.3954(15) . ?
C36 C40 1.5223(15) . ?
C37 C39 1.5192(18) . ?
C37 C38 1.5310(19) . ?
C40 C42 1.5259(18) . ?
C40 C41 1.5288(17) . ?

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
C2 N1 C1 109.64(8) . . ?
C2 N1 C11 125.86(8) . . ?
C1 N1 C11 124.23(8) . . ?
C1 N2 C3 109.00(8) . . ?
C1 N2 C31 124.44(8) . . ?
C3 N2 C31 121.87(8) . . ?
C4 N3 C5 112.71(10) . . ?
C4 N3 C6 110.45(10) . . ?
C5 N3 C6 110.19(10) . . ?
C4 C1 N2 129.85(9) . . ?
C4 C1 N1 125.71(9) . . ?
N2 C1 N1 104.44(8) . . ?
C3 C2 N1 108.10(9) . . ?
C2 C3 N2 108.74(9) . . ?
C1 C4 N3 122.98(9) . . ?
C12 C11 C16 122.29(10) . . ?
C12 C11 N1 119.09(10) . . ?
C16 C11 N1 118.63(9) . . ?
C13 C12 C11 117.28(11) . . ?
C13 C12 C17 120.66(10) . . ?
C11 C12 C17 122.02(10) . . ?
C14 C13 C12 121.33(11) . . ?
C13 C14 C15 120.35(11) . . ?
C14 C15 C16 120.83(11) . . ?
C15 C16 C11 117.92(10) . . ?
C15 C16 C20 121.90(10) . . ?
C11 C16 C20 120.15(10) . . ?
C12 C17 C18 112.39(11) . . ?
C12 C17 C19 110.10(11) . . ?
C18 C17 C19 110.18(12) . . ?
C16 C20 C21 110.31(10) . . ?
C16 C20 C22 114.22(10) . . ?
C21 C20 C22 110.65(11) . . ?
C36 C31 C32 122.50(9) . . ?
C36 C31 N2 119.26(9) . . ?
C32 C31 N2 118.23(9) . . ?
C33 C32 C31 117.65(10) . . ?
C33 C32 C37 122.44(10) . . ?
C31 C32 C37 119.91(9) . . ?
C34 C33 C32 120.89(11) . . ?
C35 C34 C33 120.46(10) . . ?
C34 C35 C36 120.89(11) . . ?
C35 C36 C31 117.62(10) . . ?
C35 C36 C40 120.38(10) . . ?
C31 C36 C40 121.98(10) . . ?
C32 C37 C39 112.60(11) . . ?
C32 C37 C38 110.59(11) . . ?
C39 C37 C38 111.25(12) . . ?
C36 C40 C42 112.50(11) . . ?
C36 C40 C41 110.72(10) . . ?
C42 C40 C41 110.53(11) . . ?

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
C3 N2 C1 C4 177.21(11) . . . . ?
C31 N2 C1 C4 -26.82(17) . . . . ?
C3 N2 C1 N1 -2.04(11) . . . . ?
C31 N2 C1 N1 153.93(9) . . . . ?
C2 N1 C1 C4 -176.36(10) . . . . ?
C11 N1 C1 C4 -2.11(16) . . . . ?
C2 N1 C1 N2 2.93(11) . . . . ?
C11 N1 C1 N2 177.18(9) . . . . ?
C1 N1 C2 C3 -2.80(12) . . . . ?
C11 N1 C2 C3 -176.93(10) . . . . ?
N1 C2 C3 N2 1.44(12) . . . . ?
C1 N2 C3 C2 0.41(12) . . . . ?
C31 N2 C3 C2 -156.30(10) . . . . ?
N2 C1 C4 N3 -4.47(19) . . . . ?
N1 C1 C4 N3 174.64(10) . . . . ?
C5 N3 C4 C1 107.82(13) . . . . ?
C6 N3 C4 C1 -128.45(12) . . . . ?
C2 N1 C11 C12 76.38(13) . . . . ?
C1 N1 C11 C12 -96.93(12) . . . . ?
C2 N1 C11 C16 -103.80(12) . . . . ?
C1 N1 C11 C16 82.89(13) . . . . ?
C16 C11 C12 C13 1.53(16) . . . . ?
N1 C11 C12 C13 -178.65(10) . . . . ?
C16 C11 C12 C17 -176.24(10) . . . . ?
N1 C11 C12 C17 3.57(16) . . . . ?
C11 C12 C13 C14 -0.87(18) . . . . ?
C17 C12 C13 C14 176.94(12) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 0.86(19) . . . . ?
C14 C15 C16 C11 -0.21(17) . . . . ?
C14 C15 C16 C20 177.71(11) . . . . ?
C12 C11 C16 C15 -1.01(15) . . . . ?
N1 C11 C16 C15 179.18(9) . . . . ?
C12 C11 C16 C20 -178.97(10) . . . . ?
N1 C11 C16 C20 1.21(14) . . . . ?
C13 C12 C17 C18 50.13(16) . . . . ?
C11 C12 C17 C18 -132.17(12) . . . . ?
C13 C12 C17 C19 -73.10(15) . . . . ?
C11 C12 C17 C19 104.60(14) . . . . ?
C15 C16 C20 C21 -96.33(13) . . . . ?
C11 C16 C20 C21 81.55(13) . . . . ?
C15 C16 C20 C22 29.04(16) . . . . ?
C11 C16 C20 C22 -153.08(11) . . . . ?
C1 N2 C31 C36 -82.00(12) . . . . ?
C3 N2 C31 C36 71.04(13) . . . . ?
C1 N2 C31 C32 99.15(11) . . . . ?
C3 N2 C31 C32 -107.81(11) . . . . ?
C36 C31 C32 C33 -0.42(15) . . . . ?
N2 C31 C32 C33 178.40(9) . . . . ?
C36 C31 C32 C37 179.65(9) . . . . ?
N2 C31 C32 C37 -1.54(14) . . . . ?
C31 C32 C33 C34 0.20(16) . . . . ?
C37 C32 C33 C34 -179.87(11) . . . . ?
C32 C33 C34 C35 -0.02(18) . . . . ?
C33 C34 C35 C36 0.03(18) . . . . ?
C34 C35 C36 C31 -0.23(16) . . . . ?
C34 C35 C36 C40 -179.12(11) . . . . ?
C32 C31 C36 C35 0.43(15) . . . . ?
N2 C31 C36 C35 -178.37(9) . . . . ?
C32 C31 C36 C40 179.30(10) . . . . ?
N2 C31 C36 C40 0.50(14) . . . . ?
C33 C32 C37 C39 30.68(16) . . . . ?
C31 C32 C37 C39 -149.39(12) . . . . ?
C33 C32 C37 C38 -94.48(13) . . . . ?
C31 C32 C37 C38 85.45(13) . . . . ?
C35 C36 C40 C42 -51.04(16) . . . . ?
C31 C36 C40 C42 130.12(13) . . . . ?
C35 C36 C40 C41 73.19(14) . . . . ?
C31 C36 C40 C41 -105.65(12) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_riv14e0
_database_code_depnum_ccdc_archive 'CCDC 1448851'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H51 N2 P'
_chemical_formula_sum            'C34 H51 N2 P'
_chemical_formula_weight         518.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.3382(6)
_cell_length_b                   18.3587(5)
_cell_length_c                   33.3817(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.4423(18)
_cell_angle_gamma                90
_cell_volume                     13053.4(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      70.01

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             4544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_process_details   'SADABS-2014/3 (Sheldrick 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75117
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.652
_diffrn_reflns_theta_max         73.177
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25575
_reflns_number_gt                17632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+13.5232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25575
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.18838(4) 1.04031(4) 0.46109(2) 0.04147(17) Uani 1 1 d . . . . .
N1A N 0.21256(12) 0.81690(12) 0.45987(7) 0.0430(6) Uani 1 1 d . . . . .
N2A N 0.25534(12) 0.89014(12) 0.50570(7) 0.0413(5) Uani 1 1 d . . . . .
C1A C 0.21380(13) 0.88938(14) 0.47172(8) 0.0377(6) Uani 1 1 d . . . . .
C2A C 0.25249(16) 0.77530(15) 0.48538(9) 0.0505(8) Uani 1 1 d . . . . .
H2A H 0.2598 0.7244 0.4833 0.061 Uiso 1 1 calc R U . . .
C3A C 0.27845(16) 0.81982(15) 0.51305(9) 0.0511(8) Uani 1 1 d . . . . .
H3A H 0.3078 0.8062 0.5343 0.061 Uiso 1 1 calc R U . . .
C4A C 0.18152(14) 0.94452(15) 0.45233(8) 0.0417(6) Uani 1 1 d . . . . .
H4A H 0.1517 0.9302 0.4316 0.050 Uiso 1 1 calc R U . . .
C5A C 0.18622(17) 1.07559(16) 0.40868(10) 0.0535(8) Uani 1 1 d . . . . .
H5A H 0.1498 1.0531 0.3930 0.064 Uiso 1 1 calc R U . . .
C6A C 0.1781(2) 1.15852(18) 0.40835(12) 0.0733(11) Uani 1 1 d . . . . .
H6A H 0.1392 1.1713 0.4209 0.088 Uiso 1 1 calc R U . . .
H6B H 0.2139 1.1812 0.4233 0.088 Uiso 1 1 calc R U . . .
H6C H 0.1759 1.1761 0.3806 0.088 Uiso 1 1 calc R U . . .
C7A C 0.2464(2) 1.0547(2) 0.38918(12) 0.0832(13) Uani 1 1 d . . . . .
H7A H 0.2512 1.0016 0.3896 0.100 Uiso 1 1 calc R U . . .
H7B H 0.2444 1.0720 0.3614 0.100 Uiso 1 1 calc R U . . .
H7C H 0.2824 1.0771 0.4041 0.100 Uiso 1 1 calc R U . . .
C8A C 0.10887(18) 1.0684(2) 0.47505(12) 0.0702(10) Uani 1 1 d . . . . .
H8A H 0.1100 1.1228 0.4759 0.084 Uiso 1 1 calc R U . . .
C9A C 0.05422(17) 1.0496(2) 0.44590(13) 0.0744(11) Uani 1 1 d . . . . .
H9A H 0.0635 1.0655 0.4189 0.089 Uiso 1 1 calc R U . . .
H9B H 0.0475 0.9967 0.4459 0.089 Uiso 1 1 calc R U . . .
H9C H 0.0163 1.0742 0.4541 0.089 Uiso 1 1 calc R U . . .
C10A C 0.0978(2) 1.0462(3) 0.51501(14) 0.1020(17) Uani 1 1 d . . . . .
H10A H 0.1340 1.0593 0.5330 0.122 Uiso 1 1 calc R U . . .
H10B H 0.0602 1.0708 0.5238 0.122 Uiso 1 1 calc R U . . .
H10C H 0.0914 0.9934 0.5156 0.122 Uiso 1 1 calc R U . . .
C11A C 0.17384(14) 0.78675(14) 0.42728(8) 0.0399(6) Uani 1 1 d . . . . .
C12A C 0.11418(15) 0.76140(16) 0.43486(9) 0.0470(7) Uani 1 1 d . . . . .
C13A C 0.07955(15) 0.72783(16) 0.40335(10) 0.0493(7) Uani 1 1 d . . . . .
H13A H 0.0387 0.7101 0.4076 0.059 Uiso 1 1 calc R U . . .
C14A C 0.10328(16) 0.71998(16) 0.36643(9) 0.0518(8) Uani 1 1 d . . . . .
H14A H 0.0794 0.6953 0.3456 0.062 Uiso 1 1 calc R U . . .
C15A C 0.16132(17) 0.74749(16) 0.35928(9) 0.0501(8) Uani 1 1 d . . . . .
H15A H 0.1767 0.7429 0.3333 0.060 Uiso 1 1 calc R U . . .
C16A C 0.19845(14) 0.78241(15) 0.38977(9) 0.0432(7) Uani 1 1 d . . . . .
C17A C 0.0878(2) 0.7686(2) 0.47609(12) 0.0728(11) Uani 1 1 d . . . . .
H17A H 0.1181 0.7981 0.4934 0.087 Uiso 1 1 calc R U . . .
C18A C 0.0263(3) 0.8066(3) 0.47441(19) 0.146(3) Uani 1 1 d . . . . .
H18A H 0.0305 0.8543 0.4617 0.176 Uiso 1 1 calc R U . . .
H18B H -0.0049 0.7775 0.4587 0.176 Uiso 1 1 calc R U . . .
H18C H 0.0126 0.8131 0.5017 0.176 Uiso 1 1 calc R U . . .
C19A C 0.0817(3) 0.6948(3) 0.49563(14) 0.120(2) Uani 1 1 d . . . . .
H19A H 0.1225 0.6700 0.4967 0.144 Uiso 1 1 calc R U . . .
H19B H 0.0682 0.7011 0.5229 0.144 Uiso 1 1 calc R U . . .
H19C H 0.0507 0.6655 0.4800 0.144 Uiso 1 1 calc R U . . .
C20A C 0.26201(16) 0.81347(18) 0.38112(10) 0.0546(8) Uani 1 1 d . . . . .
H20A H 0.2746 0.8481 0.4033 0.066 Uiso 1 1 calc R U . . .
C21A C 0.2598(2) 0.8562(2) 0.34185(12) 0.0769(11) Uani 1 1 d . . . . .
H21A H 0.3017 0.8753 0.3374 0.092 Uiso 1 1 calc R U . . .
H21B H 0.2461 0.8240 0.3196 0.092 Uiso 1 1 calc R U . . .
H21C H 0.2302 0.8967 0.3433 0.092 Uiso 1 1 calc R U . . .
C22A C 0.31145(19) 0.7535(2) 0.38124(16) 0.0884(14) Uani 1 1 d . . . . .
H22A H 0.3521 0.7748 0.3756 0.106 Uiso 1 1 calc R U . . .
H22B H 0.3147 0.7299 0.4076 0.106 Uiso 1 1 calc R U . . .
H22C H 0.2993 0.7174 0.3606 0.106 Uiso 1 1 calc R U . . .
C31A C 0.26389(14) 0.94788(14) 0.53445(8) 0.0397(6) Uani 1 1 d . . . . .
C32A C 0.22581(14) 0.94959(16) 0.56704(9) 0.0451(7) Uani 1 1 d . . . . .
C33A C 0.23577(16) 1.00604(18) 0.59482(10) 0.0542(8) Uani 1 1 d . . . . .
H33A H 0.2109 1.0085 0.6175 0.065 Uiso 1 1 calc R U . . .
C34A C 0.28087(17) 1.05778(17) 0.58987(10) 0.0553(9) Uani 1 1 d . . . . .
H34A H 0.2865 1.0961 0.6089 0.066 Uiso 1 1 calc R U . . .
C35A C 0.31822(16) 1.05490(15) 0.55756(10) 0.0513(8) Uani 1 1 d . . . . .
H35A H 0.3496 1.0910 0.5548 0.062 Uiso 1 1 calc R U . . .
C36A C 0.31061(14) 0.99982(15) 0.52893(9) 0.0449(7) Uani 1 1 d . . . . .
C37A C 0.17598(16) 0.89222(19) 0.57386(10) 0.0578(8) Uani 1 1 d . . . . .
H37A H 0.1620 0.8712 0.5472 0.069 Uiso 1 1 calc R U . . .
C38A C 0.11802(18) 0.9219(3) 0.59318(13) 0.0786(12) Uani 1 1 d . . . . .
H38A H 0.0881 0.8822 0.5966 0.094 Uiso 1 1 calc R U . . .
H38B H 0.1306 0.9430 0.6194 0.094 Uiso 1 1 calc R U . . .
H38C H 0.0982 0.9595 0.5759 0.094 Uiso 1 1 calc R U . . .
C39A C 0.2035(2) 0.8302(2) 0.60021(13) 0.0746(11) Uani 1 1 d . . . . .
H39A H 0.1708 0.7939 0.6043 0.090 Uiso 1 1 calc R U . . .
H39B H 0.2382 0.8073 0.5870 0.090 Uiso 1 1 calc R U . . .
H39C H 0.2190 0.8499 0.6262 0.090 Uiso 1 1 calc R U . . .
C40A C 0.35163(16) 0.99519(17) 0.49360(11) 0.0552(8) Uani 1 1 d . . . . .
H40A H 0.3255 0.9735 0.4708 0.066 Uiso 1 1 calc R U . . .
C41A C 0.3742(2) 1.0691(2) 0.47956(14) 0.0799(12) Uani 1 1 d . . . . .
H41A H 0.4004 1.0624 0.4567 0.096 Uiso 1 1 calc R U . . .
H41B H 0.3378 1.0994 0.4714 0.096 Uiso 1 1 calc R U . . .
H41C H 0.3988 1.0930 0.5015 0.096 Uiso 1 1 calc R U . . .
C42A C 0.4068(2) 0.9443(2) 0.50245(14) 0.0868(13) Uani 1 1 d . . . . .
H42A H 0.4325 0.9423 0.4791 0.104 Uiso 1 1 calc R U . . .
H42B H 0.4322 0.9623 0.5258 0.104 Uiso 1 1 calc R U . . .
H42C H 0.3912 0.8954 0.5082 0.104 Uiso 1 1 calc R U . . .
P1B P 0.29608(4) 0.96699(4) 0.04655(2) 0.0469(2) Uani 1 1 d . . . . .
N1B N 0.31289(11) 1.18797(12) 0.02559(7) 0.0401(5) Uani 1 1 d . . . . .
N2B N 0.27021(12) 1.10936(12) -0.01720(7) 0.0431(6) Uani 1 1 d . . . . .
C1B C 0.29995(13) 1.11401(14) 0.02076(8) 0.0358(6) Uani 1 1 d . . . . .
C2B C 0.29082(16) 1.22626(16) -0.00828(9) 0.0520(8) Uani 1 1 d . . . . .
H2B H 0.2936 1.2774 -0.0121 0.062 Uiso 1 1 calc R U . . .
C3B C 0.26505(17) 1.17873(16) -0.03439(9) 0.0546(8) Uani 1 1 d . . . . .
H3B H 0.2464 1.1899 -0.0602 0.065 Uiso 1 1 calc R U . . .
C4B C 0.31515(14) 1.06178(14) 0.04873(8) 0.0388(6) Uani 1 1 d . . . . .
H4B H 0.3387 1.0777 0.0722 0.047 Uiso 1 1 calc R U . . .
C5B C 0.36761(17) 0.92574(16) 0.07182(10) 0.0539(8) Uani 1 1 d . . . . .
H5B H 0.3730 0.9467 0.0995 0.065 Uiso 1 1 calc R U . . .
C6B C 0.3603(2) 0.84362(19) 0.07576(15) 0.0899(14) Uani 1 1 d . . . . .
H6D H 0.3226 0.8328 0.0900 0.108 Uiso 1 1 calc R U . . .
H6E H 0.3565 0.8216 0.0490 0.108 Uiso 1 1 calc R U . . .
H6F H 0.3973 0.8236 0.0908 0.108 Uiso 1 1 calc R U . . .
C7B C 0.4255(2) 0.9443(3) 0.04989(15) 0.0923(14) Uani 1 1 d . . . . .
H7D H 0.4293 0.9974 0.0477 0.111 Uiso 1 1 calc R U . . .
H7E H 0.4628 0.9248 0.0648 0.111 Uiso 1 1 calc R U . . .
H7F H 0.4220 0.9228 0.0230 0.111 Uiso 1 1 calc R U . . .
C8B C 0.23903(18) 0.9624(2) 0.08756(13) 0.0720(11) Uani 1 1 d . . . . .
H8B H 0.2085 1.0027 0.0812 0.086 Uiso 1 1 calc R U . . .
C9B C 0.1997(2) 0.8938(3) 0.08579(19) 0.121(2) Uani 1 1 d . . . . .
H9D H 0.1834 0.8853 0.0581 0.145 Uiso 1 1 calc R U . . .
H9E H 0.2256 0.8523 0.0950 0.145 Uiso 1 1 calc R U . . .
H9F H 0.1645 0.8993 0.1031 0.145 Uiso 1 1 calc R U . . .
C10B C 0.2660(2) 0.9792(2) 0.12991(12) 0.0819(13) Uani 1 1 d . . . . .
H10D H 0.2910 1.0239 0.1296 0.098 Uiso 1 1 calc R U . . .
H10E H 0.2317 0.9857 0.1478 0.098 Uiso 1 1 calc R U . . .
H10F H 0.2928 0.9387 0.1396 0.098 Uiso 1 1 calc R U . . .
C11B C 0.33780(14) 1.22091(14) 0.06201(8) 0.0405(6) Uani 1 1 d . . . . .
C12B C 0.29853(15) 1.22916(15) 0.09379(9) 0.0461(7) Uani 1 1 d . . . . .
C13B C 0.32396(18) 1.26186(16) 0.12887(10) 0.0551(8) Uani 1 1 d . . . . .
H13B H 0.2987 1.2677 0.1511 0.066 Uiso 1 1 calc R U . . .
C14B C 0.38502(18) 1.28572(17) 0.13162(10) 0.0585(9) Uani 1 1 d . . . . .
H14B H 0.4014 1.3081 0.1557 0.070 Uiso 1 1 calc R U . . .
C15B C 0.42289(17) 1.27756(16) 0.09983(10) 0.0533(8) Uani 1 1 d . . . . .
H15B H 0.4650 1.2945 0.1023 0.064 Uiso 1 1 calc R U . . .
C16B C 0.40051(15) 1.24490(15) 0.06413(9) 0.0449(7) Uani 1 1 d . . . . .
C17B C 0.23016(17) 1.20593(18) 0.08949(11) 0.0597(9) Uani 1 1 d . . . . .
H17B H 0.2274 1.1639 0.0704 0.072 Uiso 1 1 calc R U . . .
C18B C 0.2046(2) 1.1799(2) 0.12903(14) 0.0878(14) Uani 1 1 d . . . . .
H18D H 0.1605 1.1657 0.1244 0.105 Uiso 1 1 calc R U . . .
H18E H 0.2291 1.1379 0.1392 0.105 Uiso 1 1 calc R U . . .
H18F H 0.2079 1.2194 0.1488 0.105 Uiso 1 1 calc R U . . .
C19B C 0.18925(18) 1.2665(2) 0.07118(13) 0.0774(11) Uani 1 1 d . . . . .
H19D H 0.1454 1.2503 0.0687 0.093 Uiso 1 1 calc R U . . .
H19E H 0.1927 1.3097 0.0885 0.093 Uiso 1 1 calc R U . . .
H19F H 0.2032 1.2787 0.0446 0.093 Uiso 1 1 calc R U . . .
C20B C 0.44169(16) 1.23521(18) 0.02875(11) 0.0559(8) Uani 1 1 d . . . . .
H20B H 0.4153 1.2476 0.0039 0.067 Uiso 1 1 calc R U . . .
C21B C 0.4624(2) 1.1563(2) 0.02466(13) 0.0756(11) Uani 1 1 d . . . . .
H21D H 0.4887 1.1518 0.0017 0.091 Uiso 1 1 calc R U . . .
H21E H 0.4865 1.1413 0.0492 0.091 Uiso 1 1 calc R U . . .
H21F H 0.4254 1.1251 0.0204 0.091 Uiso 1 1 calc R U . . .
C22B C 0.49920(19) 1.2848(2) 0.02981(13) 0.0777(11) Uani 1 1 d . . . . .
H22D H 0.4859 1.3356 0.0324 0.093 Uiso 1 1 calc R U . . .
H22E H 0.5278 1.2717 0.0528 0.093 Uiso 1 1 calc R U . . .
H22F H 0.5208 1.2789 0.0049 0.093 Uiso 1 1 calc R U . . .
C31B C 0.24217(15) 1.04581(15) -0.03593(8) 0.0420(7) Uani 1 1 d . . . . .
C32B C 0.17905(16) 1.03177(18) -0.03115(9) 0.0530(8) Uani 1 1 d . . . . .
C33B C 0.15374(19) 0.9709(2) -0.05120(12) 0.0697(11) Uani 1 1 d . . . . .
H33B H 0.1106 0.9596 -0.0490 0.084 Uiso 1 1 calc R U . . .
C34B C 0.1894(2) 0.9268(2) -0.07402(12) 0.0737(12) Uani 1 1 d . . . . .
H34B H 0.1710 0.8854 -0.0871 0.088 Uiso 1 1 calc R U . . .
C35B C 0.2510(2) 0.94214(18) -0.07787(10) 0.0635(10) Uani 1 1 d . . . . .
H35B H 0.2751 0.9113 -0.0939 0.076 Uiso 1 1 calc R U . . .
C36B C 0.27949(16) 1.00169(16) -0.05906(8) 0.0478(7) Uani 1 1 d . . . . .
C37B C 0.13989(18) 1.0797(2) -0.00603(12) 0.0717(11) Uani 1 1 d . . . . .
H37B H 0.1694 1.1070 0.0130 0.086 Uiso 1 1 calc R U . . .
C38B C 0.0947(2) 1.0378(3) 0.01925(15) 0.1086(18) Uani 1 1 d . . . . .
H38D H 0.0708 1.0722 0.0348 0.130 Uiso 1 1 calc R U . . .
H38E H 0.0658 1.0093 0.0016 0.130 Uiso 1 1 calc R U . . .
H38F H 0.1186 1.0050 0.0376 0.130 Uiso 1 1 calc R U . . .
C39B C 0.1036(2) 1.1363(3) -0.03186(15) 0.1005(16) Uani 1 1 d . . . . .
H39D H 0.0786 1.1667 -0.0148 0.121 Uiso 1 1 calc R U . . .
H39E H 0.1333 1.1670 -0.0455 0.121 Uiso 1 1 calc R U . . .
H39F H 0.0757 1.1114 -0.0519 0.121 Uiso 1 1 calc R U . . .
C40B C 0.34850(19) 1.0176(2) -0.06230(11) 0.0686(10) Uani 1 1 d . . . . .
H40B H 0.3640 1.0418 -0.0368 0.082 Uiso 1 1 calc R U . . .
C41B C 0.3880(2) 0.9497(3) -0.06724(15) 0.1010(16) Uani 1 1 d . . . . .
H41D H 0.4320 0.9636 -0.0692 0.121 Uiso 1 1 calc R U . . .
H41E H 0.3842 0.9177 -0.0440 0.121 Uiso 1 1 calc R U . . .
H41F H 0.3732 0.9240 -0.0917 0.121 Uiso 1 1 calc R U . . .
C42B C 0.3589(3) 1.0701(3) -0.09624(17) 0.128(2) Uani 1 1 d . . . . .
H42D H 0.4040 1.0794 -0.0976 0.153 Uiso 1 1 calc R U . . .
H42E H 0.3423 1.0489 -0.1217 0.153 Uiso 1 1 calc R U . . .
H42F H 0.3372 1.1160 -0.0915 0.153 Uiso 1 1 calc R U . . .
P1C P 0.03135(4) 0.43446(4) 0.20810(2) 0.04500(19) Uani 1 1 d . . . . .
N1C N 0.10006(11) 0.35320(12) 0.31748(7) 0.0406(5) Uani 1 1 d . . . . .
N2C N 0.09608(11) 0.46994(12) 0.30367(7) 0.0393(5) Uani 1 1 d . . . . .
C1C C 0.07888(13) 0.40201(14) 0.28792(8) 0.0360(6) Uani 1 1 d . . . . .
C2C C 0.12867(16) 0.39053(17) 0.34982(9) 0.0532(8) Uani 1 1 d . . . . .
H2C H 0.1465 0.3691 0.3738 0.064 Uiso 1 1 calc R U . . .
C3C C 0.12681(17) 0.46094(17) 0.34153(9) 0.0540(8) Uani 1 1 d . . . . .
H3C H 0.1435 0.4988 0.3584 0.065 Uiso 1 1 calc R U . . .
C4C C 0.04966(14) 0.38179(15) 0.25211(8) 0.0421(6) Uani 1 1 d . . . . .
H4C H 0.0372 0.3321 0.2504 0.051 Uiso 1 1 calc R U . . .
C5C C 0.07897(16) 0.38751(17) 0.17002(9) 0.0507(8) Uani 1 1 d . . . . .
H5C H 0.0695 0.4127 0.1438 0.061 Uiso 1 1 calc R U . . .
C6C C 0.06580(18) 0.30666(19) 0.16305(11) 0.0637(9) Uani 1 1 d . . . . .
H6G H 0.0210 0.2996 0.1560 0.076 Uiso 1 1 calc R U . . .
H6H H 0.0903 0.2891 0.1411 0.076 Uiso 1 1 calc R U . . .
H6I H 0.0777 0.2794 0.1876 0.076 Uiso 1 1 calc R U . . .
C7C C 0.14822(17) 0.3989(2) 0.18094(11) 0.0618(9) Uani 1 1 d . . . . .
H7G H 0.1564 0.4509 0.1854 0.074 Uiso 1 1 calc R U . . .
H7H H 0.1602 0.3717 0.2055 0.074 Uiso 1 1 calc R U . . .
H7I H 0.1728 0.3814 0.1590 0.074 Uiso 1 1 calc R U . . .
C8C C -0.04807(16) 0.39764(17) 0.19214(9) 0.0521(8) Uani 1 1 d . . . . .
H8C H -0.0461 0.3433 0.1935 0.062 Uiso 1 1 calc R U . . .
C9C C -0.06742(18) 0.41948(19) 0.14916(10) 0.0626(9) Uani 1 1 d . . . . .
H9G H -0.0359 0.4022 0.1312 0.075 Uiso 1 1 calc R U . . .
H9H H -0.1082 0.3977 0.1412 0.075 Uiso 1 1 calc R U . . .
H9I H -0.0706 0.4726 0.1474 0.075 Uiso 1 1 calc R U . . .
C10C C -0.09556(18) 0.4234(2) 0.22083(11) 0.0712(10) Uani 1 1 d . . . . .
H10G H -0.0820 0.4086 0.2482 0.085 Uiso 1 1 calc R U . . .
H10H H -0.0989 0.4765 0.2195 0.085 Uiso 1 1 calc R U . . .
H10I H -0.1365 0.4016 0.2134 0.085 Uiso 1 1 calc R U . . .
C11C C 0.08731(14) 0.27641(15) 0.31679(8) 0.0423(7) Uani 1 1 d . . . . .
C12C C 0.03325(16) 0.25153(17) 0.33431(9) 0.0488(7) Uani 1 1 d . . . . .
C13C C 0.02249(17) 0.17639(18) 0.33399(10) 0.0563(8) Uani 1 1 d . . . . .
H13C H -0.0135 0.1575 0.3458 0.068 Uiso 1 1 calc R U . . .
C14C C 0.06327(17) 0.12970(18) 0.31691(10) 0.0585(9) Uani 1 1 d . . . . .
H14C H 0.0550 0.0789 0.3169 0.070 Uiso 1 1 calc R U . . .
C15C C 0.11626(16) 0.15537(17) 0.29972(10) 0.0532(8) Uani 1 1 d . . . . .
H15C H 0.1441 0.1221 0.2882 0.064 Uiso 1 1 calc R U . . .
C16C C 0.12915(15) 0.22977(16) 0.29917(9) 0.0448(7) Uani 1 1 d . . . . .
C17C C -0.01334(18) 0.3023(2) 0.35223(10) 0.0610(9) Uani 1 1 d . . . . .
H17C H 0.0034 0.3530 0.3504 0.073 Uiso 1 1 calc R U . . .
C18C C -0.0769(2) 0.3002(3) 0.32886(13) 0.0821(12) Uani 1 1 d . . . . .
H18G H -0.1059 0.3336 0.3412 0.098 Uiso 1 1 calc R U . . .
H18H H -0.0718 0.3150 0.3010 0.098 Uiso 1 1 calc R U . . .
H18I H -0.0938 0.2506 0.3293 0.098 Uiso 1 1 calc R U . . .
C19C C -0.0208(2) 0.2856(3) 0.39661(11) 0.0863(14) Uani 1 1 d . . . . .
H19G H -0.0513 0.3194 0.4072 0.104 Uiso 1 1 calc R U . . .
H19H H -0.0358 0.2355 0.3994 0.104 Uiso 1 1 calc R U . . .
H19I H 0.0198 0.2912 0.4116 0.104 Uiso 1 1 calc R U . . .
C20C C 0.18749(15) 0.25867(17) 0.28016(10) 0.0517(8) Uani 1 1 d . . . . .
H20C H 0.1798 0.3112 0.2736 0.062 Uiso 1 1 calc R U . . .
C21C C 0.20021(19) 0.2200(2) 0.24122(12) 0.0739(11) Uani 1 1 d . . . . .
H21G H 0.1630 0.2232 0.2226 0.089 Uiso 1 1 calc R U . . .
H21H H 0.2359 0.2431 0.2291 0.089 Uiso 1 1 calc R U . . .
H21I H 0.2100 0.1687 0.2468 0.089 Uiso 1 1 calc R U . . .
C22C C 0.24435(19) 0.2549(3) 0.30989(14) 0.0882(14) Uani 1 1 d . . . . .
H22G H 0.2349 0.2802 0.3347 0.106 Uiso 1 1 calc R U . . .
H22H H 0.2544 0.2038 0.3159 0.106 Uiso 1 1 calc R U . . .
H22I H 0.2803 0.2782 0.2982 0.106 Uiso 1 1 calc R U . . .
C31C C 0.07460(14) 0.54077(15) 0.28952(8) 0.0419(6) Uani 1 1 d . . . . .
C32C C 0.01528(15) 0.56453(17) 0.29893(10) 0.0516(8) Uani 1 1 d . . . . .
C33C C -0.00267(18) 0.6345(2) 0.28545(11) 0.0639(10) Uani 1 1 d . . . . .
H33C H -0.0433 0.6521 0.2905 0.077 Uiso 1 1 calc R U . . .
C34C C 0.0368(2) 0.67747(19) 0.26532(10) 0.0650(10) Uani 1 1 d . . . . .
H34C H 0.0235 0.7248 0.2570 0.078 Uiso 1 1 calc R U . . .
C35C C 0.09528(19) 0.65352(17) 0.25697(10) 0.0573(9) Uani 1 1 d . . . . .
H35C H 0.1223 0.6845 0.2431 0.069 Uiso 1 1 calc R U . . .
C36C C 0.11574(16) 0.58388(15) 0.26873(8) 0.0459(7) Uani 1 1 d . . . . .
C37C C -0.02725(17) 0.5193(2) 0.32362(12) 0.0688(10) Uani 1 1 d . . . . .
H37C H -0.0180 0.4669 0.3185 0.083 Uiso 1 1 calc R U . . .
C38C C -0.09750(19) 0.5319(3) 0.31270(16) 0.0983(16) Uani 1 1 d . . . . .
H38G H -0.1225 0.5012 0.3297 0.118 Uiso 1 1 calc R U . . .
H38H H -0.1078 0.5832 0.3170 0.118 Uiso 1 1 calc R U . . .
H38I H -0.1069 0.5193 0.2845 0.118 Uiso 1 1 calc R U . . .
C39C C -0.0136(2) 0.5336(3) 0.36832(14) 0.1043(17) Uani 1 1 d . . . . .
H39G H -0.0417 0.5038 0.3838 0.125 Uiso 1 1 calc R U . . .
H39H H 0.0301 0.5209 0.3759 0.125 Uiso 1 1 calc R U . . .
H39I H -0.0206 0.5852 0.3740 0.125 Uiso 1 1 calc R U . . .
C40C C 0.18057(17) 0.55813(17) 0.25954(10) 0.0566(8) Uani 1 1 d . . . . .
H40C H 0.1799 0.5037 0.2592 0.068 Uiso 1 1 calc R U . . .
C41C C 0.2006(2) 0.5837(2) 0.21876(12) 0.0799(13) Uani 1 1 d . . . . .
H41G H 0.2429 0.5654 0.2145 0.096 Uiso 1 1 calc R U . . .
H41H H 0.1711 0.5651 0.1976 0.096 Uiso 1 1 calc R U . . .
H41I H 0.2008 0.6371 0.2180 0.096 Uiso 1 1 calc R U . . .
C42C C 0.22952(19) 0.5818(2) 0.29223(14) 0.0818(12) Uani 1 1 d . . . . .
H42G H 0.2710 0.5644 0.2855 0.098 Uiso 1 1 calc R U . . .
H42H H 0.2300 0.6351 0.2941 0.098 Uiso 1 1 calc R U . . .
H42I H 0.2189 0.5611 0.3180 0.098 Uiso 1 1 calc R U . . .
P1D P 0.51796(4) 0.56541(4) 0.27179(2) 0.0485(2) Uani 1 1 d . . . . .
N1D N 0.41788(11) 0.65309(12) 0.17420(7) 0.0390(5) Uani 1 1 d . . . . .
N2D N 0.42381(10) 0.53639(11) 0.18827(7) 0.0353(5) Uani 1 1 d . . . . .
C1D C 0.44813(13) 0.60378(13) 0.20051(8) 0.0340(6) Uani 1 1 d . . . . .
C2D C 0.37505(14) 0.61677(16) 0.14820(9) 0.0462(7) Uani 1 1 d . . . . .
H2D H 0.3479 0.6386 0.1280 0.055 Uiso 1 1 calc R U . . .
C3D C 0.37878(14) 0.54619(16) 0.15657(9) 0.0472(7) Uani 1 1 d . . . . .
H3D H 0.3549 0.5087 0.1433 0.057 Uiso 1 1 calc R U . . .
C4D C 0.49045(14) 0.62205(14) 0.23120(8) 0.0408(6) Uani 1 1 d . . . . .
H4D H 0.5069 0.6701 0.2308 0.049 Uiso 1 1 calc R U . . .
C5D C 0.60362(19) 0.5761(2) 0.27552(14) 0.0776(12) Uani 1 1 d . . . . .
H5D H 0.6193 0.5536 0.3015 0.093 Uiso 1 1 calc R U . . .
C6D C 0.6282(2) 0.6556(3) 0.27548(17) 0.1033(17) Uani 1 1 d . . . . .
H6J H 0.6096 0.6831 0.2969 0.124 Uiso 1 1 calc R U . . .
H6K H 0.6740 0.6556 0.2799 0.124 Uiso 1 1 calc R U . . .
H6L H 0.6165 0.6783 0.2495 0.124 Uiso 1 1 calc R U . . .
C7D C 0.6320(2) 0.5347(3) 0.24294(16) 0.1034(16) Uani 1 1 d . . . . .
H7J H 0.6166 0.4844 0.2429 0.124 Uiso 1 1 calc R U . . .
H7K H 0.6203 0.5575 0.2170 0.124 Uiso 1 1 calc R U . . .
H7L H 0.6778 0.5348 0.2474 0.124 Uiso 1 1 calc R U . . .
C8D C 0.4963(2) 0.62298(18) 0.31605(10) 0.0703(12) Uani 1 1 d . . . . .
H8D H 0.5112 0.6738 0.3115 0.084 Uiso 1 1 calc R U . . .
C9D C 0.5279(3) 0.5958(2) 0.35514(11) 0.1065(19) Uani 1 1 d . . . . .
H9J H 0.5735 0.5953 0.3530 0.128 Uiso 1 1 calc R U . . .
H9K H 0.5174 0.6282 0.3771 0.128 Uiso 1 1 calc R U . . .
H9L H 0.5133 0.5464 0.3606 0.128 Uiso 1 1 calc R U . . .
C10D C 0.4251(3) 0.6251(3) 0.31737(14) 0.1009(16) Uani 1 1 d . . . . .
H10J H 0.4066 0.6429 0.2916 0.121 Uiso 1 1 calc R U . . .
H10K H 0.4095 0.5760 0.3224 0.121 Uiso 1 1 calc R U . . .
H10L H 0.4135 0.6578 0.3389 0.121 Uiso 1 1 calc R U . . .
C11D C 0.42959(14) 0.73005(14) 0.17375(8) 0.0397(6) Uani 1 1 d . . . . .
C12D C 0.38731(15) 0.77717(15) 0.19133(8) 0.0429(7) Uani 1 1 d . . . . .
C13D C 0.40081(17) 0.85143(16) 0.19055(9) 0.0504(8) Uani 1 1 d . . . . .
H13D H 0.3732 0.8849 0.2021 0.060 Uiso 1 1 calc R U . . .
C14D C 0.45360(17) 0.87719(16) 0.17324(9) 0.0539(8) Uani 1 1 d . . . . .
H14D H 0.4622 0.9280 0.1735 0.065 Uiso 1 1 calc R U . . .
C15D C 0.49383(16) 0.83006(16) 0.15560(9) 0.0504(8) Uani 1 1 d . . . . .
H15D H 0.5296 0.8488 0.1435 0.060 Uiso 1 1 calc R U . . .
C16D C 0.48275(15) 0.75513(15) 0.15531(8) 0.0443(7) Uani 1 1 d . . . . .
C17D C 0.32874(15) 0.75031(16) 0.20996(9) 0.0491(7) Uani 1 1 d . . . . .
H17D H 0.3279 0.6960 0.2080 0.059 Uiso 1 1 calc R U . . .
C18D C 0.3284(2) 0.7709(3) 0.25388(13) 0.0980(16) Uani 1 1 d . . . . .
H18J H 0.3663 0.7518 0.2683 0.118 Uiso 1 1 calc R U . . .
H18K H 0.3276 0.8241 0.2564 0.118 Uiso 1 1 calc R U . . .
H18L H 0.2912 0.7503 0.2654 0.118 Uiso 1 1 calc R U . . .
C19D C 0.27100(19) 0.7793(2) 0.18738(16) 0.0923(15) Uani 1 1 d . . . . .
H19J H 0.2335 0.7613 0.1999 0.111 Uiso 1 1 calc R U . . .
H19K H 0.2715 0.8326 0.1881 0.111 Uiso 1 1 calc R U . . .
H19L H 0.2703 0.7627 0.1594 0.111 Uiso 1 1 calc R U . . .
C20D C 0.52649(16) 0.70434(18) 0.13444(10) 0.0555(8) Uani 1 1 d . . . . .
H20D H 0.5171 0.6536 0.1432 0.067 Uiso 1 1 calc R U . . .
C21D C 0.5952(2) 0.7184(3) 0.14531(15) 0.0943(14) Uani 1 1 d . . . . .
H21J H 0.6028 0.7161 0.1745 0.113 Uiso 1 1 calc R U . . .
H21K H 0.6206 0.6814 0.1327 0.113 Uiso 1 1 calc R U . . .
H21L H 0.6066 0.7668 0.1358 0.113 Uiso 1 1 calc R U . . .
C22D C 0.5132(2) 0.7075(3) 0.08950(13) 0.1007(16) Uani 1 1 d . . . . .
H22J H 0.4685 0.6983 0.0831 0.121 Uiso 1 1 calc R U . . .
H22K H 0.5242 0.7559 0.0797 0.121 Uiso 1 1 calc R U . . .
H22L H 0.5383 0.6705 0.0766 0.121 Uiso 1 1 calc R U . . .
C31D C 0.45174(13) 0.46616(14) 0.19744(8) 0.0369(6) Uani 1 1 d . . . . .
C32D C 0.42554(14) 0.42221(14) 0.22606(8) 0.0405(6) Uani 1 1 d . . . . .
C33D C 0.45314(16) 0.35475(15) 0.23461(9) 0.0503(8) Uani 1 1 d . . . . .
H33D H 0.4360 0.3237 0.2539 0.060 Uiso 1 1 calc R U . . .
C34D C 0.50510(17) 0.33270(17) 0.21528(10) 0.0577(9) Uani 1 1 d . . . . .
H34D H 0.5243 0.2873 0.2220 0.069 Uiso 1 1 calc R U . . .
C35D C 0.52928(16) 0.37574(17) 0.18646(11) 0.0563(8) Uani 1 1 d . . . . .
H35D H 0.5646 0.3590 0.1730 0.068 Uiso 1 1 calc R U . . .
C36D C 0.50321(14) 0.44374(15) 0.17637(9) 0.0449(7) Uani 1 1 d . . . . .
C37D C 0.36691(15) 0.44483(16) 0.24628(9) 0.0485(7) Uani 1 1 d . . . . .
H37D H 0.3623 0.4988 0.2433 0.058 Uiso 1 1 calc R U . . .
C38D C 0.36976(19) 0.4271(2) 0.29107(10) 0.0643(9) Uani 1 1 d . . . . .
H38J H 0.3308 0.4429 0.3025 0.077 Uiso 1 1 calc R U . . .
H38K H 0.3749 0.3745 0.2948 0.077 Uiso 1 1 calc R U . . .
H38L H 0.4054 0.4526 0.3046 0.077 Uiso 1 1 calc R U . . .
C39D C 0.30900(17) 0.4091(2) 0.22517(12) 0.0678(10) Uani 1 1 d . . . . .
H39J H 0.2713 0.4240 0.2384 0.081 Uiso 1 1 calc R U . . .
H39K H 0.3054 0.4244 0.1970 0.081 Uiso 1 1 calc R U . . .
H39L H 0.3133 0.3560 0.2266 0.081 Uiso 1 1 calc R U . . .
C40D C 0.52840(16) 0.48943(18) 0.14306(11) 0.0567(8) Uani 1 1 d . . . . .
H40D H 0.5209 0.5417 0.1497 0.068 Uiso 1 1 calc R U . . .
C41D C 0.5980(2) 0.4807(3) 0.13793(15) 0.1014(16) Uani 1 1 d . . . . .
H41J H 0.6214 0.4905 0.1635 0.122 Uiso 1 1 calc R U . . .
H41K H 0.6066 0.4308 0.1293 0.122 Uiso 1 1 calc R U . . .
H41L H 0.6112 0.5150 0.1176 0.122 Uiso 1 1 calc R U . . .
C42D C 0.4936(2) 0.4739(3) 0.10318(12) 0.0868(13) Uani 1 1 d . . . . .
H42J H 0.4484 0.4794 0.1059 0.104 Uiso 1 1 calc R U . . .
H42K H 0.5073 0.5083 0.0830 0.104 Uiso 1 1 calc R U . . .
H42L H 0.5027 0.4241 0.0948 0.104 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
P1A C4A 1.787(3) . ?
P1A C8A 1.859(4) . ?
P1A C5A 1.864(3) . ?
N1A C1A 1.388(3) . ?
N1A C2A 1.395(4) . ?
N1A C11A 1.437(3) . ?
N2A C1A 1.397(3) . ?
N2A C3A 1.398(3) . ?
N2A C31A 1.434(3) . ?
C1A C4A 1.365(4) . ?
C2A C3A 1.329(4) . ?
C5A C7A 1.524(5) . ?
C5A C6A 1.533(4) . ?
C8A C10A 1.428(6) . ?
C8A C9A 1.513(5) . ?
C11A C16A 1.389(4) . ?
C11A C12A 1.393(4) . ?
C12A C13A 1.393(4) . ?
C12A C17A 1.524(4) . ?
C13A C14A 1.368(5) . ?
C14A C15A 1.372(5) . ?
C15A C16A 1.406(4) . ?
C16A C20A 1.515(4) . ?
C17A C18A 1.485(7) . ?
C17A C19A 1.512(6) . ?
C20A C22A 1.524(5) . ?
C20A C21A 1.526(5) . ?
C31A C32A 1.397(4) . ?
C31A C36A 1.400(4) . ?
C32A C33A 1.398(4) . ?
C32A C37A 1.523(4) . ?
C33A C34A 1.369(5) . ?
C34A C35A 1.380(5) . ?
C35A C36A 1.394(4) . ?
C36A C40A 1.513(5) . ?
C37A C38A 1.529(5) . ?
C37A C39A 1.533(5) . ?
C40A C42A 1.517(5) . ?
C40A C41A 1.522(5) . ?
P1B C4B 1.788(3) . ?
P1B C5B 1.860(3) . ?
P1B C8B 1.888(4) . ?
N1B C2B 1.389(4) . ?
N1B C1B 1.393(3) . ?
N1B C11B 1.431(3) . ?
N2B C1B 1.385(3) . ?
N2B C3B 1.398(4) . ?
N2B C31B 1.437(3) . ?
C1B C4B 1.364(4) . ?
C2B C3B 1.329(4) . ?
C5B C7B 1.513(5) . ?
C5B C6B 1.522(5) . ?
C8B C9B 1.514(6) . ?
C8B C10B 1.525(6) . ?
C11B C12B 1.399(4) . ?
C11B C16B 1.406(4) . ?
C12B C13B 1.396(4) . ?
C12B C17B 1.518(5) . ?
C13B C14B 1.372(5) . ?
C14B C15B 1.380(5) . ?
C15B C16B 1.393(4) . ?
C16B C20B 1.524(5) . ?
C17B C19B 1.520(5) . ?
C17B C18B 1.534(5) . ?
C20B C21B 1.523(5) . ?
C20B C22B 1.527(5) . ?
C31B C32B 1.390(4) . ?
C31B C36B 1.400(4) . ?
C32B C33B 1.395(5) . ?
C32B C37B 1.504(5) . ?
C33B C34B 1.373(6) . ?
C34B C35B 1.358(6) . ?
C35B C36B 1.383(4) . ?
C36B C40B 1.512(5) . ?
C37B C38B 1.527(6) . ?
C37B C39B 1.530(6) . ?
C40B C42B 1.514(6) . ?
C40B C41B 1.519(6) . ?
P1C C4C 1.783(3) . ?
P1C C8C 1.872(3) . ?
P1C C5C 1.883(3) . ?
N1C C1C 1.388(3) . ?
N1C C2C 1.389(4) . ?
N1C C11C 1.436(3) . ?
N2C C1C 1.394(3) . ?
N2C C3C 1.398(4) . ?
N2C C31C 1.449(3) . ?
C1C C4C 1.366(4) . ?
C2C C3C 1.322(4) . ?
C5C C7C 1.515(5) . ?
C5C C6C 1.526(4) . ?
C8C C10C 1.511(5) . ?
C8C C9C 1.523(4) . ?
C11C C16C 1.393(4) . ?
C11C C12C 1.401(4) . ?
C12C C13C 1.398(4) . ?
C12C C17C 1.512(5) . ?
C13C C14C 1.370(5) . ?
C14C C15C 1.381(5) . ?
C15C C16C 1.394(4) . ?
C16C C20C 1.526(4) . ?
C17C C18C 1.523(5) . ?
C17C C19C 1.531(5) . ?
C20C C21C 1.520(5) . ?
C20C C22C 1.522(5) . ?
C31C C32C 1.392(4) . ?
C31C C36C 1.397(4) . ?
C32C C33C 1.406(5) . ?
C32C C37C 1.510(5) . ?
C33C C34C 1.361(5) . ?
C34C C35C 1.368(5) . ?
C35C C36C 1.399(4) . ?
C36C C40C 1.511(5) . ?
C37C C39C 1.526(6) . ?
C37C C38C 1.539(5) . ?
C40C C41C 1.526(5) . ?
C40C C42C 1.528(5) . ?
P1D C4D 1.780(3) . ?
P1D C5D 1.835(4) . ?
P1D C8D 1.896(4) . ?
N1D C2D 1.392(3) . ?
N1D C1D 1.393(3) . ?
N1D C11D 1.435(3) . ?
N2D C1D 1.393(3) . ?
N2D C3D 1.398(3) . ?
N2D C31D 1.445(3) . ?
C1D C4D 1.366(4) . ?
C2D C3D 1.327(4) . ?
C5D C7D 1.485(6) . ?
C5D C6D 1.551(6) . ?
C8D C9D 1.517(5) . ?
C8D C10D 1.522(6) . ?
C11D C16D 1.400(4) . ?
C11D C12D 1.404(4) . ?
C12D C13D 1.394(4) . ?
C12D C17D 1.512(4) . ?
C13D C14D 1.380(5) . ?
C14D C15D 1.376(5) . ?
C15D C16D 1.396(4) . ?
C16D C20D 1.518(4) . ?
C17D C19D 1.502(5) . ?
C17D C18D 1.515(5) . ?
C20D C21D 1.511(5) . ?
C20D C22D 1.511(5) . ?
C31D C32D 1.393(4) . ?
C31D C36D 1.401(4) . ?
C32D C33D 1.394(4) . ?
C32D C37D 1.515(4) . ?
C33D C34D 1.377(5) . ?
C34D C35D 1.370(5) . ?
C35D C36D 1.400(4) . ?
C36D C40D 1.517(4) . ?
C37D C38D 1.528(4) . ?
C37D C39D 1.533(4) . ?
C40D C42D 1.512(5) . ?
C40D C41D 1.515(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4A P1A C8A 104.29(17) . . ?
C4A P1A C5A 101.03(14) . . ?
C8A P1A C5A 99.64(17) . . ?
C1A N1A C2A 110.5(2) . . ?
C1A N1A C11A 125.8(2) . . ?
C2A N1A C11A 123.6(2) . . ?
C1A N2A C3A 109.5(2) . . ?
C1A N2A C31A 126.8(2) . . ?
C3A N2A C31A 122.4(2) . . ?
C4A C1A N1A 125.1(2) . . ?
C4A C1A N2A 130.9(2) . . ?
N1A C1A N2A 104.0(2) . . ?
C3A C2A N1A 107.5(2) . . ?
C2A C3A N2A 108.5(3) . . ?
C1A C4A P1A 128.2(2) . . ?
C7A C5A C6A 110.2(3) . . ?
C7A C5A P1A 109.8(2) . . ?
C6A C5A P1A 110.4(2) . . ?
C10A C8A C9A 111.8(4) . . ?
C10A C8A P1A 111.1(3) . . ?
C9A C8A P1A 117.1(3) . . ?
C16A C11A C12A 123.0(3) . . ?
C16A C11A N1A 118.3(3) . . ?
C12A C11A N1A 118.8(3) . . ?
C13A C12A C11A 117.4(3) . . ?
C13A C12A C17A 120.8(3) . . ?
C11A C12A C17A 121.8(3) . . ?
C14A C13A C12A 121.3(3) . . ?
C13A C14A C15A 120.3(3) . . ?
C14A C15A C16A 121.2(3) . . ?
C11A C16A C15A 116.8(3) . . ?
C11A C16A C20A 122.8(3) . . ?
C15A C16A C20A 120.4(3) . . ?
C18A C17A C19A 109.8(4) . . ?
C18A C17A C12A 112.4(4) . . ?
C19A C17A C12A 111.0(3) . . ?
C16A C20A C22A 110.8(3) . . ?
C16A C20A C21A 112.1(3) . . ?
C22A C20A C21A 111.0(3) . . ?
C32A C31A C36A 122.6(3) . . ?
C32A C31A N2A 118.8(3) . . ?
C36A C31A N2A 118.6(3) . . ?
C31A C32A C33A 117.4(3) . . ?
C31A C32A C37A 123.0(3) . . ?
C33A C32A C37A 119.5(3) . . ?
C34A C33A C32A 120.9(3) . . ?
C33A C34A C35A 120.7(3) . . ?
C34A C35A C36A 121.0(3) . . ?
C35A C36A C31A 117.3(3) . . ?
C35A C36A C40A 121.7(3) . . ?
C31A C36A C40A 121.0(3) . . ?
C32A C37A C38A 114.0(3) . . ?
C32A C37A C39A 110.6(3) . . ?
C38A C37A C39A 108.3(3) . . ?
C36A C40A C42A 111.2(3) . . ?
C36A C40A C41A 113.5(3) . . ?
C42A C40A C41A 110.7(3) . . ?
C4B P1B C5B 101.49(14) . . ?
C4B P1B C8B 99.71(15) . . ?
C5B P1B C8B 101.57(17) . . ?
C2B N1B C1B 110.1(2) . . ?
C2B N1B C11B 124.6(2) . . ?
C1B N1B C11B 124.8(2) . . ?
C1B N2B C3B 109.9(2) . . ?
C1B N2B C31B 127.1(2) . . ?
C3B N2B C31B 122.7(2) . . ?
C4B C1B N2B 131.3(2) . . ?
C4B C1B N1B 124.7(2) . . ?
N2B C1B N1B 104.0(2) . . ?
C3B C2B N1B 108.0(3) . . ?
C2B C3B N2B 108.0(3) . . ?
C1B C4B P1B 127.8(2) . . ?
C7B C5B C6B 110.8(3) . . ?
C7B C5B P1B 111.1(2) . . ?
C6B C5B P1B 110.9(3) . . ?
C9B C8B C10B 112.4(4) . . ?
C9B C8B P1B 112.9(4) . . ?
C10B C8B P1B 116.0(3) . . ?
C12B C11B C16B 122.6(3) . . ?
C12B C11B N1B 118.7(3) . . ?
C16B C11B N1B 118.6(3) . . ?
C13B C12B C11B 117.5(3) . . ?
C13B C12B C17B 121.5(3) . . ?
C11B C12B C17B 120.9(3) . . ?
C14B C13B C12B 120.9(3) . . ?
C13B C14B C15B 120.7(3) . . ?
C14B C15B C16B 121.2(3) . . ?
C15B C16B C11B 117.0(3) . . ?
C15B C16B C20B 122.0(3) . . ?
C11B C16B C20B 121.0(3) . . ?
C12B C17B C19B 111.0(3) . . ?
C12B C17B C18B 113.3(3) . . ?
C19B C17B C18B 110.4(3) . . ?
C21B C20B C16B 111.4(3) . . ?
C21B C20B C22B 109.4(3) . . ?
C16B C20B C22B 114.4(3) . . ?
C32B C31B C36B 122.9(3) . . ?
C32B C31B N2B 118.8(3) . . ?
C36B C31B N2B 118.3(3) . . ?
C31B C32B C33B 116.3(3) . . ?
C31B C32B C37B 122.0(3) . . ?
C33B C32B C37B 121.7(3) . . ?
C34B C33B C32B 121.8(4) . . ?
C35B C34B C33B 120.2(3) . . ?
C34B C35B C36B 121.5(4) . . ?
C35B C36B C31B 117.3(3) . . ?
C35B C36B C40B 121.6(3) . . ?
C31B C36B C40B 121.1(3) . . ?
C32B C37B C38B 113.8(4) . . ?
C32B C37B C39B 111.3(3) . . ?
C38B C37B C39B 109.8(4) . . ?
C36B C40B C42B 111.4(4) . . ?
C36B C40B C41B 113.5(4) . . ?
C42B C40B C41B 109.5(4) . . ?
C4C P1C C8C 100.87(14) . . ?
C4C P1C C5C 101.97(14) . . ?
C8C P1C C5C 99.12(14) . . ?
C1C N1C C2C 110.1(2) . . ?
C1C N1C C11C 124.7(2) . . ?
C2C N1C C11C 124.8(2) . . ?
C1C N2C C3C 109.5(2) . . ?
C1C N2C C31C 127.5(2) . . ?
C3C N2C C31C 121.5(2) . . ?
C4C C1C N1C 124.0(2) . . ?
C4C C1C N2C 132.0(2) . . ?
N1C C1C N2C 104.0(2) . . ?
C3C C2C N1C 108.3(3) . . ?
C2C C3C N2C 108.1(3) . . ?
C1C C4C P1C 129.8(2) . . ?
C7C C5C C6C 109.8(3) . . ?
C7C C5C P1C 109.4(2) . . ?
C6C C5C P1C 116.5(2) . . ?
C10C C8C C9C 111.1(3) . . ?
C10C C8C P1C 109.7(2) . . ?
C9C C8C P1C 111.3(2) . . ?
C16C C11C C12C 122.7(3) . . ?
C16C C11C N1C 119.0(3) . . ?
C12C C11C N1C 118.3(3) . . ?
C13C C12C C11C 117.2(3) . . ?
C13C C12C C17C 120.0(3) . . ?
C11C C12C C17C 122.8(3) . . ?
C14C C13C C12C 120.8(3) . . ?
C13C C14C C15C 121.0(3) . . ?
C14C C15C C16C 120.5(3) . . ?
C11C C16C C15C 117.7(3) . . ?
C11C C16C C20C 121.4(3) . . ?
C15C C16C C20C 120.9(3) . . ?
C12C C17C C18C 111.6(3) . . ?
C12C C17C C19C 111.6(3) . . ?
C18C C17C C19C 110.4(3) . . ?
C21C C20C C22C 111.1(3) . . ?
C21C C20C C16C 112.7(3) . . ?
C22C C20C C16C 110.6(3) . . ?
C32C C31C C36C 122.8(3) . . ?
C32C C31C N2C 118.8(3) . . ?
C36C C31C N2C 118.3(3) . . ?
C31C C32C C33C 116.6(3) . . ?
C31C C32C C37C 122.4(3) . . ?
C33C C32C C37C 121.0(3) . . ?
C34C C33C C32C 121.5(3) . . ?
C33C C34C C35C 120.9(3) . . ?
C34C C35C C36C 120.6(3) . . ?
C31C C36C C35C 117.5(3) . . ?
C31C C36C C40C 122.3(3) . . ?
C35C C36C C40C 120.2(3) . . ?
C32C C37C C39C 110.7(3) . . ?
C32C C37C C38C 113.4(4) . . ?
C39C C37C C38C 109.4(4) . . ?
C36C C40C C41C 113.2(3) . . ?
C36C C40C C42C 111.2(3) . . ?
C41C C40C C42C 109.5(3) . . ?
C4D P1D C5D 105.72(18) . . ?
C4D P1D C8D 100.54(14) . . ?
C5D P1D C8D 100.1(2) . . ?
C2D N1D C1D 110.1(2) . . ?
C2D N1D C11D 125.0(2) . . ?
C1D N1D C11D 124.9(2) . . ?
C1D N2D C3D 109.6(2) . . ?
C1D N2D C31D 126.0(2) . . ?
C3D N2D C31D 122.1(2) . . ?
C4D C1D N1D 125.0(2) . . ?
C4D C1D N2D 131.0(2) . . ?
N1D C1D N2D 104.0(2) . . ?
C3D C2D N1D 107.9(3) . . ?
C2D C3D N2D 108.4(3) . . ?
C1D C4D P1D 126.9(2) . . ?
C7D C5D C6D 109.2(4) . . ?
C7D C5D P1D 110.1(3) . . ?
C6D C5D P1D 115.8(3) . . ?
C9D C8D C10D 112.1(4) . . ?
C9D C8D P1D 111.7(3) . . ?
C10D C8D P1D 109.1(3) . . ?
C16D C11D C12D 122.6(3) . . ?
C16D C11D N1D 118.3(3) . . ?
C12D C11D N1D 119.1(3) . . ?
C13D C12D C11D 117.1(3) . . ?
C13D C12D C17D 120.2(3) . . ?
C11D C12D C17D 122.6(3) . . ?
C14D C13D C12D 121.2(3) . . ?
C15D C14D C13D 120.6(3) . . ?
C14D C15D C16D 120.9(3) . . ?
C15D C16D C11D 117.5(3) . . ?
C15D C16D C20D 120.0(3) . . ?
C11D C16D C20D 122.4(3) . . ?
C19D C17D C12D 110.6(3) . . ?
C19D C17D C18D 110.2(4) . . ?
C12D C17D C18D 111.6(3) . . ?
C21D C20D C22D 110.7(4) . . ?
C21D C20D C16D 113.5(3) . . ?
C22D C20D C16D 110.4(3) . . ?
C32D C31D C36D 122.2(3) . . ?
C32D C31D N2D 119.0(2) . . ?
C36D C31D N2D 118.8(2) . . ?
C31D C32D C33D 118.2(3) . . ?
C31D C32D C37D 121.5(2) . . ?
C33D C32D C37D 120.2(3) . . ?
C34D C33D C32D 120.5(3) . . ?
C35D C34D C33D 120.5(3) . . ?
C34D C35D C36D 121.5(3) . . ?
C35D C36D C31D 117.0(3) . . ?
C35D C36D C40D 121.1(3) . . ?
C31D C36D C40D 121.9(3) . . ?
C32D C37D C38D 113.1(3) . . ?
C32D C37D C39D 110.0(3) . . ?
C38D C37D C39D 110.0(3) . . ?
C42D C40D C41D 108.3(3) . . ?
C42D C40D C36D 111.4(3) . . ?
C41D C40D C36D 114.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A C4A 177.8(3) . . . . ?
C11A N1A C1A C4A -5.0(5) . . . . ?
C2A N1A C1A N2A -0.8(3) . . . . ?
C11A N1A C1A N2A 176.4(3) . . . . ?
C3A N2A C1A C4A -177.6(3) . . . . ?
C31A N2A C1A C4A 15.4(5) . . . . ?
C3A N2A C1A N1A 0.9(3) . . . . ?
C31A N2A C1A N1A -166.2(3) . . . . ?
C1A N1A C2A C3A 0.3(4) . . . . ?
C11A N1A C2A C3A -176.9(3) . . . . ?
N1A C2A C3A N2A 0.2(4) . . . . ?
C1A N2A C3A C2A -0.7(4) . . . . ?
C31A N2A C3A C2A 167.0(3) . . . . ?
N1A C1A C4A P1A -170.6(2) . . . . ?
N2A C1A C4A P1A 7.6(5) . . . . ?
C8A P1A C4A C1A -119.6(3) . . . . ?
C5A P1A C4A C1A 137.4(3) . . . . ?
C4A P1A C5A C7A -69.8(3) . . . . ?
C8A P1A C5A C7A -176.5(3) . . . . ?
C4A P1A C5A C6A 168.5(3) . . . . ?
C8A P1A C5A C6A 61.8(3) . . . . ?
C4A P1A C8A C10A 75.0(4) . . . . ?
C5A P1A C8A C10A 179.1(4) . . . . ?
C4A P1A C8A C9A -55.0(4) . . . . ?
C5A P1A C8A C9A 49.1(4) . . . . ?
C1A N1A C11A C16A 92.7(3) . . . . ?
C2A N1A C11A C16A -90.5(4) . . . . ?
C1A N1A C11A C12A -89.1(4) . . . . ?
C2A N1A C11A C12A 87.7(4) . . . . ?
C16A C11A C12A C13A 2.6(4) . . . . ?
N1A C11A C12A C13A -175.6(3) . . . . ?
C16A C11A C12A C17A -178.5(3) . . . . ?
N1A C11A C12A C17A 3.4(4) . . . . ?
C11A C12A C13A C14A 0.1(5) . . . . ?
C17A C12A C13A C14A -178.8(3) . . . . ?
C12A C13A C14A C15A -2.3(5) . . . . ?
C13A C14A C15A C16A 1.8(5) . . . . ?
C12A C11A C16A C15A -3.0(4) . . . . ?
N1A C11A C16A C15A 175.2(2) . . . . ?
C12A C11A C16A C20A 176.8(3) . . . . ?
N1A C11A C16A C20A -5.0(4) . . . . ?
C14A C15A C16A C11A 0.8(4) . . . . ?
C14A C15A C16A C20A -179.1(3) . . . . ?
C13A C12A C17A C18A -56.1(5) . . . . ?
C11A C12A C17A C18A 125.0(4) . . . . ?
C13A C12A C17A C19A 67.3(5) . . . . ?
C11A C12A C17A C19A -111.6(4) . . . . ?
C11A C16A C20A C22A 100.7(4) . . . . ?
C15A C16A C20A C22A -79.5(4) . . . . ?
C11A C16A C20A C21A -134.7(3) . . . . ?
C15A C16A C20A C21A 45.1(4) . . . . ?
C1A N2A C31A C32A 87.8(4) . . . . ?
C3A N2A C31A C32A -77.7(4) . . . . ?
C1A N2A C31A C36A -92.9(4) . . . . ?
C3A N2A C31A C36A 101.6(3) . . . . ?
C36A C31A C32A C33A 0.0(4) . . . . ?
N2A C31A C32A C33A 179.2(3) . . . . ?
C36A C31A C32A C37A -178.4(3) . . . . ?
N2A C31A C32A C37A 0.9(4) . . . . ?
C31A C32A C33A C34A 0.5(4) . . . . ?
C37A C32A C33A C34A 179.0(3) . . . . ?
C32A C33A C34A C35A -0.9(5) . . . . ?
C33A C34A C35A C36A 0.7(5) . . . . ?
C34A C35A C36A C31A -0.2(4) . . . . ?
C34A C35A C36A C40A -179.2(3) . . . . ?
C32A C31A C36A C35A -0.1(4) . . . . ?
N2A C31A C36A C35A -179.4(2) . . . . ?
C32A C31A C36A C40A 178.9(3) . . . . ?
N2A C31A C36A C40A -0.4(4) . . . . ?
C31A C32A C37A C38A -146.4(3) . . . . ?
C33A C32A C37A C38A 35.3(4) . . . . ?
C31A C32A C37A C39A 91.3(4) . . . . ?
C33A C32A C37A C39A -87.0(4) . . . . ?
C35A C36A C40A C42A 94.8(4) . . . . ?
C31A C36A C40A C42A -84.2(4) . . . . ?
C35A C36A C40A C41A -30.7(4) . . . . ?
C31A C36A C40A C41A 150.3(3) . . . . ?
C3B N2B C1B C4B 179.7(3) . . . . ?
C31B N2B C1B C4B 5.8(5) . . . . ?
C3B N2B C1B N1B -0.5(3) . . . . ?
C31B N2B C1B N1B -174.4(3) . . . . ?
C2B N1B C1B C4B -179.5(3) . . . . ?
C11B N1B C1B C4B -7.0(4) . . . . ?
C2B N1B C1B N2B 0.7(3) . . . . ?
C11B N1B C1B N2B 173.2(3) . . . . ?
C1B N1B C2B C3B -0.7(4) . . . . ?
C11B N1B C2B C3B -173.2(3) . . . . ?
N1B C2B C3B N2B 0.3(4) . . . . ?
C1B N2B C3B C2B 0.1(4) . . . . ?
C31B N2B C3B C2B 174.4(3) . . . . ?
N2B C1B C4B P1B -4.7(5) . . . . ?
N1B C1B C4B P1B 175.6(2) . . . . ?
C5B P1B C4B C1B 144.4(3) . . . . ?
C8B P1B C4B C1B -111.6(3) . . . . ?
C4B P1B C5B C7B -59.6(3) . . . . ?
C8B P1B C5B C7B -162.2(3) . . . . ?
C4B P1B C5B C6B 176.6(3) . . . . ?
C8B P1B C5B C6B 74.0(3) . . . . ?
C4B P1B C8B C9B 163.6(3) . . . . ?
C5B P1B C8B C9B -92.5(3) . . . . ?
C4B P1B C8B C10B -64.6(3) . . . . ?
C5B P1B C8B C10B 39.4(3) . . . . ?
C2B N1B C11B C12B 98.0(3) . . . . ?
C1B N1B C11B C12B -73.4(4) . . . . ?
C2B N1B C11B C16B -80.9(4) . . . . ?
C1B N1B C11B C16B 107.7(3) . . . . ?
C16B C11B C12B C13B -0.8(4) . . . . ?
N1B C11B C12B C13B -179.6(2) . . . . ?
C16B C11B C12B C17B 176.9(3) . . . . ?
N1B C11B C12B C17B -1.9(4) . . . . ?
C11B C12B C13B C14B 0.8(4) . . . . ?
C17B C12B C13B C14B -176.9(3) . . . . ?
C12B C13B C14B C15B -0.4(5) . . . . ?
C13B C14B C15B C16B -0.1(5) . . . . ?
C14B C15B C16B C11B 0.1(4) . . . . ?
C14B C15B C16B C20B -179.8(3) . . . . ?
C12B C11B C16B C15B 0.3(4) . . . . ?
N1B C11B C16B C15B 179.2(2) . . . . ?
C12B C11B C16B C20B -179.7(3) . . . . ?
N1B C11B C16B C20B -0.9(4) . . . . ?
C13B C12B C17B C19B 91.5(4) . . . . ?
C11B C12B C17B C19B -86.1(4) . . . . ?
C13B C12B C17B C18B -33.4(4) . . . . ?
C11B C12B C17B C18B 149.0(3) . . . . ?
C15B C16B C20B C21B 105.2(4) . . . . ?
C11B C16B C20B C21B -74.8(4) . . . . ?
C15B C16B C20B C22B -19.5(4) . . . . ?
C11B C16B C20B C22B 160.6(3) . . . . ?
C1B N2B C31B C32B 90.8(4) . . . . ?
C3B N2B C31B C32B -82.4(4) . . . . ?
C1B N2B C31B C36B -90.8(4) . . . . ?
C3B N2B C31B C36B 96.0(4) . . . . ?
C36B C31B C32B C33B -0.7(4) . . . . ?
N2B C31B C32B C33B 177.7(3) . . . . ?
C36B C31B C32B C37B 179.8(3) . . . . ?
N2B C31B C32B C37B -1.8(4) . . . . ?
C31B C32B C33B C34B 0.8(5) . . . . ?
C37B C32B C33B C34B -179.7(3) . . . . ?
C32B C33B C34B C35B -0.6(6) . . . . ?
C33B C34B C35B C36B 0.3(5) . . . . ?
C34B C35B C36B C31B -0.2(5) . . . . ?
C34B C35B C36B C40B 178.1(3) . . . . ?
C32B C31B C36B C35B 0.5(4) . . . . ?
N2B C31B C36B C35B -178.0(3) . . . . ?
C32B C31B C36B C40B -177.9(3) . . . . ?
N2B C31B C36B C40B 3.7(4) . . . . ?
C31B C32B C37B C38B -139.7(4) . . . . ?
C33B C32B C37B C38B 40.8(5) . . . . ?
C31B C32B C37B C39B 95.7(4) . . . . ?
C33B C32B C37B C39B -83.8(5) . . . . ?
C35B C36B C40B C42B 93.8(4) . . . . ?
C31B C36B C40B C42B -87.9(4) . . . . ?
C35B C36B C40B C41B -30.3(5) . . . . ?
C31B C36B C40B C41B 148.1(3) . . . . ?
C2C N1C C1C C4C 178.8(3) . . . . ?
C11C N1C C1C C4C -8.3(4) . . . . ?
C2C N1C C1C N2C 0.2(3) . . . . ?
C11C N1C C1C N2C 173.1(3) . . . . ?
C3C N2C C1C C4C -178.2(3) . . . . ?
C31C N2C C1C C4C 15.5(5) . . . . ?
C3C N2C C1C N1C 0.2(3) . . . . ?
C31C N2C C1C N1C -166.1(3) . . . . ?
C1C N1C C2C C3C -0.6(4) . . . . ?
C11C N1C C2C C3C -173.4(3) . . . . ?
N1C C2C C3C N2C 0.7(4) . . . . ?
C1C N2C C3C C2C -0.6(4) . . . . ?
C31C N2C C3C C2C 166.7(3) . . . . ?
N1C C1C C4C P1C -168.4(2) . . . . ?
N2C C1C C4C P1C 9.7(5) . . . . ?
C8C P1C C4C C1C -140.7(3) . . . . ?
C5C P1C C4C C1C 117.4(3) . . . . ?
C4C P1C C5C C7C -67.4(2) . . . . ?
C8C P1C C5C C7C -170.6(2) . . . . ?
C4C P1C C5C C6C 57.9(3) . . . . ?
C8C P1C C5C C6C -45.4(3) . . . . ?
C4C P1C C8C C10C 71.4(3) . . . . ?
C5C P1C C8C C10C 175.6(2) . . . . ?
C4C P1C C8C C9C -165.2(2) . . . . ?
C5C P1C C8C C9C -61.0(3) . . . . ?
C1C N1C C11C C16C 90.8(4) . . . . ?
C2C N1C C11C C16C -97.4(4) . . . . ?
C1C N1C C11C C12C -89.7(3) . . . . ?
C2C N1C C11C C12C 82.1(4) . . . . ?
C16C C11C C12C C13C 0.7(4) . . . . ?
N1C C11C C12C C13C -178.7(3) . . . . ?
C16C C11C C12C C17C -177.9(3) . . . . ?
N1C C11C C12C C17C 2.6(4) . . . . ?
C11C C12C C13C C14C -0.4(5) . . . . ?
C17C C12C C13C C14C 178.2(3) . . . . ?
C12C C13C C14C C15C 0.3(5) . . . . ?
C13C C14C C15C C16C -0.4(5) . . . . ?
C12C C11C C16C C15C -0.8(4) . . . . ?
N1C C11C C16C C15C 178.6(3) . . . . ?
C12C C11C C16C C20C 179.7(3) . . . . ?
N1C C11C C16C C20C -0.9(4) . . . . ?
C14C C15C C16C C11C 0.6(5) . . . . ?
C14C C15C C16C C20C -179.9(3) . . . . ?
C13C C12C C17C C18C -64.0(4) . . . . ?
C11C C12C C17C C18C 114.6(4) . . . . ?
C13C C12C C17C C19C 60.1(4) . . . . ?
C11C C12C C17C C19C -121.3(3) . . . . ?
C11C C16C C20C C21C -139.6(3) . . . . ?
C15C C16C C20C C21C 40.9(4) . . . . ?
C11C C16C C20C C22C 95.4(4) . . . . ?
C15C C16C C20C C22C -84.1(4) . . . . ?
C1C N2C C31C C32C 77.5(4) . . . . ?
C3C N2C C31C C32C -87.3(4) . . . . ?
C1C N2C C31C C36C -105.7(3) . . . . ?
C3C N2C C31C C36C 89.5(3) . . . . ?
C36C C31C C32C C33C 1.7(4) . . . . ?
N2C C31C C32C C33C 178.3(3) . . . . ?
C36C C31C C32C C37C -176.1(3) . . . . ?
N2C C31C C32C C37C 0.5(4) . . . . ?
C31C C32C C33C C34C -2.0(5) . . . . ?
C37C C32C C33C C34C 175.9(3) . . . . ?
C32C C33C C34C C35C 0.9(5) . . . . ?
C33C C34C C35C C36C 0.5(5) . . . . ?
C32C C31C C36C C35C -0.4(4) . . . . ?
N2C C31C C36C C35C -177.0(2) . . . . ?
C32C C31C C36C C40C 178.6(3) . . . . ?
N2C C31C C36C C40C 1.9(4) . . . . ?
C34C C35C C36C C31C -0.7(5) . . . . ?
C34C C35C C36C C40C -179.7(3) . . . . ?
C31C C32C C37C C39C 87.3(4) . . . . ?
C33C C32C C37C C39C -90.4(4) . . . . ?
C31C C32C C37C C38C -149.3(3) . . . . ?
C33C C32C C37C C38C 32.9(5) . . . . ?
C31C C36C C40C C41C 143.6(3) . . . . ?
C35C C36C C40C C41C -37.5(4) . . . . ?
C31C C36C C40C C42C -92.6(4) . . . . ?
C35C C36C C40C C42C 86.2(4) . . . . ?
C2D N1D C1D C4D -176.3(3) . . . . ?
C11D N1D C1D C4D 4.2(4) . . . . ?
C2D N1D C1D N2D 2.4(3) . . . . ?
C11D N1D C1D N2D -177.1(2) . . . . ?
C3D N2D C1D C4D 176.5(3) . . . . ?
C31D N2D C1D C4D -20.7(5) . . . . ?
C3D N2D C1D N1D -2.1(3) . . . . ?
C31D N2D C1D N1D 160.7(2) . . . . ?
C1D N1D C2D C3D -1.8(4) . . . . ?
C11D N1D C2D C3D 177.7(3) . . . . ?
N1D C2D C3D N2D 0.4(4) . . . . ?
C1D N2D C3D C2D 1.1(4) . . . . ?
C31D N2D C3D C2D -162.5(3) . . . . ?
N1D C1D C4D P1D 165.8(2) . . . . ?
N2D C1D C4D P1D -12.6(5) . . . . ?
C5D P1D C4D C1D 133.0(3) . . . . ?
C8D P1D C4D C1D -123.2(3) . . . . ?
C4D P1D C5D C7D -75.8(4) . . . . ?
C8D P1D C5D C7D -179.9(3) . . . . ?
C4D P1D C5D C6D 48.6(4) . . . . ?
C8D P1D C5D C6D -55.4(4) . . . . ?
C4D P1D C8D C9D -166.7(3) . . . . ?
C5D P1D C8D C9D -58.5(4) . . . . ?
C4D P1D C8D C10D 68.8(3) . . . . ?
C5D P1D C8D C10D 177.0(3) . . . . ?
C2D N1D C11D C16D -100.4(3) . . . . ?
C1D N1D C11D C16D 79.0(3) . . . . ?
C2D N1D C11D C12D 79.0(4) . . . . ?
C1D N1D C11D C12D -101.6(3) . . . . ?
C16D C11D C12D C13D -1.2(4) . . . . ?
N1D C11D C12D C13D 179.4(3) . . . . ?
C16D C11D C12D C17D 177.8(3) . . . . ?
N1D C11D C12D C17D -1.5(4) . . . . ?
C11D C12D C13D C14D -0.1(5) . . . . ?
C17D C12D C13D C14D -179.2(3) . . . . ?
C12D C13D C14D C15D 1.2(5) . . . . ?
C13D C14D C15D C16D -1.0(5) . . . . ?
C14D C15D C16D C11D -0.3(5) . . . . ?
C14D C15D C16D C20D 177.9(3) . . . . ?
C12D C11D C16D C15D 1.4(4) . . . . ?
N1D C11D C16D C15D -179.2(3) . . . . ?
C12D C11D C16D C20D -176.7(3) . . . . ?
N1D C11D C16D C20D 2.6(4) . . . . ?
C13D C12D C17D C19D 62.9(4) . . . . ?
C11D C12D C17D C19D -116.1(4) . . . . ?
C13D C12D C17D C18D -60.2(4) . . . . ?
C11D C12D C17D C18D 120.8(4) . . . . ?
C15D C16D C20D C21D 48.0(4) . . . . ?
C11D C16D C20D C21D -133.8(3) . . . . ?
C15D C16D C20D C22D -76.9(4) . . . . ?
C11D C16D C20D C22D 101.2(4) . . . . ?
C1D N2D C31D C32D 105.2(3) . . . . ?
C3D N2D C31D C32D -93.9(3) . . . . ?
C1D N2D C31D C36D -76.6(3) . . . . ?
C3D N2D C31D C36D 84.3(3) . . . . ?
C36D C31D C32D C33D 2.0(4) . . . . ?
N2D C31D C32D C33D -179.8(2) . . . . ?
C36D C31D C32D C37D -175.3(3) . . . . ?
N2D C31D C32D C37D 2.8(4) . . . . ?
C31D C32D C33D C34D 0.3(4) . . . . ?
C37D C32D C33D C34D 177.6(3) . . . . ?
C32D C33D C34D C35D -2.0(5) . . . . ?
C33D C34D C35D C36D 1.5(5) . . . . ?
C34D C35D C36D C31D 0.8(5) . . . . ?
C34D C35D C36D C40D -177.1(3) . . . . ?
C32D C31D C36D C35D -2.5(4) . . . . ?
N2D C31D C36D C35D 179.3(2) . . . . ?
C32D C31D C36D C40D 175.3(3) . . . . ?
N2D C31D C36D C40D -2.8(4) . . . . ?
C31D C32D C37D C38D -139.4(3) . . . . ?
C33D C32D C37D C38D 43.3(4) . . . . ?
C31D C32D C37D C39D 97.1(3) . . . . ?
C33D C32D C37D C39D -80.1(3) . . . . ?
C35D C36D C40D C42D 91.6(4) . . . . ?
C31D C36D C40D C42D -86.1(4) . . . . ?
C35D C36D C40D C41D -31.7(5) . . . . ?
C31D C36D C40D C41D 150.5(3) . . . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

