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

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1950469'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2016-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 N5 P'
_chemical_formula_sum            'C15 H18 N5 P'
_chemical_formula_weight         299.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H72 N20 P4 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4080(3)
_cell_length_b                   8.7414(2)
_cell_length_c                   24.3551(7)
_cell_angle_alpha                89.776(2)
_cell_angle_beta                 85.729(3)
_cell_angle_gamma                61.439(3)
_cell_volume                     1566.81(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2840
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 0 0.0995
2 -3 -6 0.2322
-5 -1 -1 0.1603
5 5 2 0.1210
5 2 9 0.1158
-1 5 1 0.3094
-1 0 -16 0.2129
-2 -4 12 0.2409
-1 3 12 0.3671

_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.575
_exptl_crystal_size_min          0.278
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0000 -4.0000 -0.0001 0.0370 0.8077 -0.5303
2.0000 -3.0000 -6.0000 0.9706 -0.1185 0.1084
-5.0000 -1.0000 -1.0001 -0.4764 0.8099 -0.2133
5.0000 5.0000 2.0001 -0.2695 -0.8714 0.5175
5.0000 2.0000 9.0001 0.0862 -1.0391 -0.1040
-1.0000 5.0000 1.0000 -1.0624 0.0847 0.3579
-1.0000 -0.0000 -16.0000 0.2842 0.5963 0.7769
-2.0000 -4.0000 11.9999 0.1310 0.0123 -1.0341
-1.0000 3.0000 12.0000 -0.9918 -0.2019 -0.3778

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.606
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 115.00   0.50    0.50    --   42.75  38.00   0.00  154
  2  ω    137.00 164.00   0.50    1.00    --  111.00  30.00 -90.00   54
  3  ω    136.00 177.00   0.50    1.00    --  111.00  30.00-120.00   82
  4  ω    102.00 133.00   0.50    1.00    --  111.00  45.00   0.00   62
  5  ω    137.00 178.00   0.50    1.00    --  111.00  61.00  60.00   82
  6  ω     95.00 136.00   0.50    1.00    --  111.00  30.00  60.00   82
  7  ω     89.00 178.00   0.50    1.00    --  111.00  45.00 120.00  178
  8  ω     84.00 129.00   0.50    1.00    --  111.00  61.00  60.00   90
  9  ω     91.00 127.00   0.50    1.00    --  111.00  30.00 -90.00   72
 10  ω    100.00 132.00   0.50    1.00    --  111.00  30.00-120.00   64
 11  ω     87.00 161.00   0.50    1.00    --  111.00  45.00-180.00  148
 12  ω     67.00  94.00   0.50    1.00    --  111.00 -94.00  30.00   54
 13  ω     85.00 121.00   0.50    1.00    --  111.00-125.00  30.00   72
 14  ω     89.00 120.00   0.50    1.00    --  111.00-125.00   0.00   62
 15  ω     78.00 127.00   0.50    1.00    --  111.00 -45.00  90.00   98
 16  ω     64.00  91.00   0.50    1.00    --  111.00 -94.00 150.00   54
 17  ω     59.00 121.00   0.50    1.00    --  111.00-125.00 120.00  124
 18  ω     41.00  72.00   0.50    1.00    --  111.00 -45.00  90.00   62
 19  ω     31.00  62.00   0.50    1.00    --  111.00 -94.00  30.00   62
 20  ω     39.00  69.00   0.50    1.00    --  111.00-125.00   0.00   60
 21  ω     46.00  86.00   0.50    1.00    --  111.00 -94.00 -60.00   80
 22  ω     41.00 124.00   0.50    1.00    --  111.00 -61.00 -60.00  166
 23  ω     78.00 121.00   0.50    1.00    --  111.00-125.00-150.00   86
 24  ω     55.00 109.00   0.50    1.00    --  111.00 -94.00-150.00  108
 25  ω     31.00  92.00   0.50    0.50    --   42.75-125.00 -90.00  122
 26  ω     30.00  57.00   0.50    0.50    --   42.75-125.00-180.00   54
 27  ω     32.00  85.00   0.50    1.00    --  111.00 -94.00 -90.00  106
 28  ω     31.00  90.00   0.50    0.50    --   42.75-125.00 120.00  118
 29  ω     30.00  93.00   0.50    1.00    --  111.00 -94.00 120.00  126
 30  ω   -124.00  40.00   0.50    0.50    --  -38.50   0.00   0.00  328
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1365292000
_diffrn_orient_matrix_UB_12      -0.1799096000
_diffrn_orient_matrix_UB_13      -0.0262968000
_diffrn_orient_matrix_UB_21      -0.1547572000
_diffrn_orient_matrix_UB_22      -0.0084857000
_diffrn_orient_matrix_UB_23      -0.0275976000
_diffrn_orient_matrix_UB_31      0.0350539000
_diffrn_orient_matrix_UB_32      0.0887489000
_diffrn_orient_matrix_UB_33      -0.0507497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6309
_reflns_number_total             6482
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.6148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.44356(4) 0.78918(4) 0.58681(2) 0.01392(8) Uani 1 1 d . . . . .
N1A N 0.42834(14) 1.02927(13) 0.65549(4) 0.0183(2) Uani 1 1 d . . . . .
N2A N 0.39081(13) 0.69828(13) 0.64354(4) 0.01406(19) Uani 1 1 d . . . . .
N3A N 0.23621(13) 0.68151(13) 0.63919(4) 0.0161(2) Uani 1 1 d . . . . .
N4A N 0.63124(14) 0.61510(13) 0.55423(4) 0.0158(2) Uani 1 1 d . . . . .
N5A N 0.77299(14) 0.49003(13) 0.58159(4) 0.0180(2) Uani 1 1 d . . . . .
C1A C 0.54796(16) 0.90303(15) 0.61951(5) 0.0155(2) Uani 1 1 d . . . . .
C2A C 0.72315(17) 0.87606(17) 0.60552(5) 0.0202(2) Uani 1 1 d . . . . .
H2A H 0.804(2) 0.786(2) 0.5799(7) 0.027(4) Uiso 1 1 d . . . . .
C3A C 0.77853(19) 0.98370(18) 0.63040(6) 0.0263(3) Uani 1 1 d . . . . .
H3A H 0.904(3) 0.963(3) 0.6213(8) 0.037(5) Uiso 1 1 d . . . . .
C4A C 0.6575(2) 1.11310(18) 0.66765(6) 0.0261(3) Uani 1 1 d . . . . .
H4A H 0.690(3) 1.190(3) 0.6853(8) 0.036(5) Uiso 1 1 d . . . . .
C5A C 0.48531(19) 1.13013(17) 0.67912(5) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.398(2) 1.213(2) 0.7063(7) 0.026(4) Uiso 1 1 d . . . . .
C6A C 0.47020(16) 0.62825(14) 0.69159(5) 0.0138(2) Uani 1 1 d . . . . .
C7A C 0.36503(16) 0.56543(15) 0.71783(5) 0.0162(2) Uani 1 1 d . . . . .
H7A H 0.386(2) 0.513(2) 0.7525(7) 0.025(4) Uiso 1 1 d . . . . .
C8A C 0.22244(16) 0.60111(16) 0.68399(5) 0.0173(2) Uani 1 1 d . . . . .
C9A C 0.63346(17) 0.63137(16) 0.70985(5) 0.0173(2) Uani 1 1 d . . . . .
H9AA H 0.730(2) 0.588(2) 0.6797(7) 0.029(4) Uiso 1 1 d . . . . .
H9AB H 0.672(2) 0.558(2) 0.7406(7) 0.023(4) Uiso 1 1 d . . . . .
H9AC H 0.601(2) 0.750(2) 0.7202(7) 0.027(4) Uiso 1 1 d . . . . .
C10A C 0.06717(19) 0.5638(2) 0.69398(6) 0.0266(3) Uani 1 1 d . . . . .
H10A H -0.041(3) 0.667(3) 0.7138(10) 0.055(6) Uiso 1 1 d . . . . .
H10B H 0.090(3) 0.472(3) 0.7185(9) 0.049(6) Uiso 1 1 d . . . . .
H10C H 0.031(3) 0.544(3) 0.6596(10) 0.051(6) Uiso 1 1 d . . . . .
C11A C 0.65757(16) 0.57655(15) 0.49823(5) 0.0153(2) Uani 1 1 d . . . . .
C12A C 0.81813(17) 0.42532(16) 0.48971(5) 0.0176(2) Uani 1 1 d . . . . .
H12A H 0.871(2) 0.366(2) 0.4554(7) 0.024(4) Uiso 1 1 d . . . . .
C13A C 0.88346(16) 0.37694(16) 0.54235(5) 0.0170(2) Uani 1 1 d . . . . .
C14A C 0.52900(18) 0.68938(17) 0.45802(5) 0.0189(2) Uani 1 1 d . . . . .
H14A H 0.530(3) 0.800(3) 0.4549(8) 0.036(5) Uiso 1 1 d . . . . .
H14B H 0.409(3) 0.712(2) 0.4697(8) 0.033(5) Uiso 1 1 d . . . . .
H14C H 0.566(3) 0.631(3) 0.4215(9) 0.041(5) Uiso 1 1 d . . . . .
C15A C 1.05332(18) 0.21923(18) 0.55635(6) 0.0235(3) Uani 1 1 d . . . . .
H15A H 1.158(3) 0.211(3) 0.5350(9) 0.047(6) Uiso 1 1 d . . . . .
H15B H 1.066(3) 0.213(3) 0.5948(10) 0.051(6) Uiso 1 1 d . . . . .
H15C H 1.050(3) 0.117(3) 0.5465(9) 0.049(6) Uiso 1 1 d . . . . .
P1B P 0.66197(4) 0.37357(4) 0.87733(2) 0.01388(8) Uani 1 1 d . . . . .
N1B N 0.84528(15) 0.26444(14) 0.78088(4) 0.0188(2) Uani 1 1 d . . . . .
N2B N 0.47780(14) 0.35919(13) 0.85627(4) 0.0150(2) Uani 1 1 d . . . . .
N3B N 0.31670(14) 0.51597(13) 0.86424(4) 0.0160(2) Uani 1 1 d . . . . .
N4B N 0.69729(14) 0.27155(13) 0.93949(4) 0.0155(2) Uani 1 1 d . . . . .
N5B N 0.69502(15) 0.11562(13) 0.94799(4) 0.0182(2) Uani 1 1 d . . . . .
C1B C 0.84882(16) 0.20700(15) 0.83237(5) 0.0151(2) Uani 1 1 d . . . . .
C2B C 0.98900(17) 0.05166(16) 0.84897(5) 0.0184(2) Uani 1 1 d . . . . .
H2B H 0.986(2) 0.015(2) 0.8860(7) 0.021(4) Uiso 1 1 d . . . . .
C3B C 1.13019(18) -0.05147(17) 0.80999(6) 0.0222(3) Uani 1 1 d . . . . .
H3B H 1.228(3) -0.164(3) 0.8208(8) 0.038(5) Uiso 1 1 d . . . . .
C4B C 1.12737(18) 0.00576(17) 0.75677(6) 0.0219(3) Uani 1 1 d . . . . .
H4B H 1.221(2) -0.054(2) 0.7293(7) 0.024(4) Uiso 1 1 d . . . . .
C5B C 0.98294(18) 0.16421(17) 0.74427(5) 0.0209(3) Uani 1 1 d . . . . .
H5B H 0.978(2) 0.209(2) 0.7066(7) 0.023(4) Uiso 1 1 d . . . . .
C6B C 0.44481(17) 0.22875(16) 0.83776(5) 0.0169(2) Uani 1 1 d . . . . .
C7B C 0.26155(17) 0.30380(16) 0.83366(5) 0.0190(2) Uani 1 1 d . . . . .
H7B H 0.199(2) 0.245(2) 0.8223(7) 0.028(4) Uiso 1 1 d . . . . .
C8B C 0.18782(17) 0.48085(16) 0.85077(5) 0.0176(2) Uani 1 1 d . . . . .
C9B C 0.58700(18) 0.04402(16) 0.82558(6) 0.0214(3) Uani 1 1 d . . . . .
H9BA H 0.674(2) 0.031(2) 0.7938(7) 0.026(4) Uiso 1 1 d . . . . .
H9BB H 0.653(2) -0.004(2) 0.8567(8) 0.028(4) Uiso 1 1 d . . . . .
H9BC H 0.526(2) -0.022(2) 0.8153(7) 0.030(4) Uiso 1 1 d . . . . .
C10B C -0.00641(18) 0.61982(19) 0.85391(6) 0.0249(3) Uani 1 1 d . . . . .
H10D H -0.030(3) 0.685(3) 0.8219(9) 0.048(6) Uiso 1 1 d . . . . .
H10E H -0.039(3) 0.707(3) 0.8833(10) 0.057(6) Uiso 1 1 d . . . . .
H10F H -0.088(3) 0.575(3) 0.8571(10) 0.056(6) Uiso 1 1 d . . . . .
C11B C 0.73116(16) 0.33293(15) 0.98686(5) 0.0157(2) Uani 1 1 d . . . . .
C12B C 0.74978(17) 0.21463(16) 1.02640(5) 0.0183(2) Uani 1 1 d . . . . .
H12B H 0.768(2) 0.225(2) 1.0649(8) 0.029(4) Uiso 1 1 d . . . . .
C13B C 0.72619(16) 0.08333(16) 1.00035(5) 0.0177(2) Uani 1 1 d . . . . .
C14B C 0.74577(19) 0.49629(17) 0.98970(5) 0.0198(2) Uani 1 1 d . . . . .
H14D H 0.752(3) 0.524(2) 1.0270(8) 0.034(5) Uiso 1 1 d . . . . .
H14E H 0.647(3) 0.592(2) 0.9746(7) 0.031(5) Uiso 1 1 d . . . . .
H14F H 0.853(3) 0.483(2) 0.9691(8) 0.034(5) Uiso 1 1 d . . . . .
C15B C 0.7337(2) -0.07678(18) 1.02502(6) 0.0250(3) Uani 1 1 d . . . . .
H15D H 0.627(3) -0.051(3) 1.0508(10) 0.054(6) Uiso 1 1 d . . . . .
H15E H 0.845(4) -0.144(3) 1.0426(11) 0.064(7) Uiso 1 1 d . . . . .
H15F H 0.727(3) -0.151(3) 0.9977(10) 0.052(6) 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
P1A N2A 1.7247(10) . ?
P1A N4A 1.7210(10) . ?
P1A C1A 1.8278(12) . ?
N1A C1A 1.3462(16) . ?
N1A C5A 1.3368(17) . ?
N2A N3A 1.3875(13) . ?
N2A C6A 1.3820(15) . ?
N3A C8A 1.3231(16) . ?
N4A N5A 1.3879(14) . ?
N4A C11A 1.3821(15) . ?
N5A C13A 1.3231(16) . ?
C1A C2A 1.3911(17) . ?
C2A H2A 0.948(18) . ?
C2A C3A 1.3910(19) . ?
C3A H3A 0.98(2) . ?
C3A C4A 1.381(2) . ?
C4A H4A 0.96(2) . ?
C4A C5A 1.389(2) . ?
C5A H5A 0.961(18) . ?
C6A C7A 1.3672(17) . ?
C6A C9A 1.4865(16) . ?
C7A H7A 0.946(18) . ?
C7A C8A 1.4149(17) . ?
C8A C10A 1.4932(17) . ?
C9A H9AA 0.980(18) . ?
C9A H9AB 0.956(17) . ?
C9A H9AC 0.971(18) . ?
C10A H10A 1.01(2) . ?
C10A H10B 0.95(2) . ?
C10A H10C 0.95(2) . ?
C11A C12A 1.3664(17) . ?
C11A C14A 1.4937(16) . ?
C12A H12A 0.946(17) . ?
C12A C13A 1.4152(17) . ?
C13A C15A 1.4976(17) . ?
C14A H14A 0.97(2) . ?
C14A H14B 0.95(2) . ?
C14A H14C 0.98(2) . ?
C15A H15A 0.96(2) . ?
C15A H15B 0.95(2) . ?
C15A H15C 0.94(2) . ?
P1B N2B 1.7268(10) . ?
P1B N4B 1.7258(10) . ?
P1B C1B 1.8321(12) . ?
N1B C1B 1.3459(16) . ?
N1B C5B 1.3360(17) . ?
N2B N3B 1.3923(14) . ?
N2B C6B 1.3803(15) . ?
N3B C8B 1.3221(16) . ?
N4B N5B 1.3868(14) . ?
N4B C11B 1.3784(15) . ?
N5B C13B 1.3232(16) . ?
C1B C2B 1.3902(17) . ?
C2B H2B 0.959(17) . ?
C2B C3B 1.3924(18) . ?
C3B H3B 0.98(2) . ?
C3B C4B 1.3854(19) . ?
C4B H4B 0.933(18) . ?
C4B C5B 1.3890(19) . ?
C5B H5B 0.992(17) . ?
C6B C7B 1.3676(18) . ?
C6B C9B 1.4933(17) . ?
C7B H7B 0.949(19) . ?
C7B C8B 1.4150(17) . ?
C8B C10B 1.4945(18) . ?
C9B H9BA 0.992(18) . ?
C9B H9BB 0.948(19) . ?
C9B H9BC 0.976(19) . ?
C10B H10D 0.94(2) . ?
C10B H10E 0.97(2) . ?
C10B H10F 0.94(2) . ?
C11B C12B 1.3716(17) . ?
C11B C14B 1.4929(17) . ?
C12B H12B 0.974(18) . ?
C12B C13B 1.4147(17) . ?
C13B C15B 1.4961(17) . ?
C14B H14D 0.96(2) . ?
C14B H14E 0.951(19) . ?
C14B H14F 0.96(2) . ?
C15B H15D 0.99(2) . ?
C15B H15E 0.97(3) . ?
C15B H15F 0.96(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
N2A P1A C1A 100.18(5) . . ?
N4A P1A N2A 103.26(5) . . ?
N4A P1A C1A 101.27(5) . . ?
C5A N1A C1A 117.03(11) . . ?
N3A N2A P1A 113.15(7) . . ?
C6A N2A P1A 135.73(8) . . ?
C6A N2A N3A 111.00(9) . . ?
C8A N3A N2A 105.08(9) . . ?
N5A N4A P1A 123.87(8) . . ?
C11A N4A P1A 125.01(8) . . ?
C11A N4A N5A 111.06(10) . . ?
C13A N5A N4A 104.67(10) . . ?
N1A C1A P1A 111.51(9) . . ?
N1A C1A C2A 123.38(11) . . ?
C2A C1A P1A 124.82(10) . . ?
C1A C2A H2A 121.0(11) . . ?
C3A C2A C1A 118.41(12) . . ?
C3A C2A H2A 120.6(11) . . ?
C2A C3A H3A 118.5(12) . . ?
C4A C3A C2A 118.80(13) . . ?
C4A C3A H3A 122.7(12) . . ?
C3A C4A H4A 121.2(12) . . ?
C3A C4A C5A 118.74(13) . . ?
C5A C4A H4A 120.1(12) . . ?
N1A C5A C4A 123.62(13) . . ?
N1A C5A H5A 113.7(11) . . ?
C4A C5A H5A 122.6(11) . . ?
N2A C6A C9A 124.64(10) . . ?
C7A C6A N2A 106.23(10) . . ?
C7A C6A C9A 129.09(11) . . ?
C6A C7A H7A 124.4(11) . . ?
C6A C7A C8A 106.35(11) . . ?
C8A C7A H7A 129.2(11) . . ?
N3A C8A C7A 111.33(11) . . ?
N3A C8A C10A 120.16(11) . . ?
C7A C8A C10A 128.49(12) . . ?
C6A C9A H9AA 109.7(11) . . ?
C6A C9A H9AB 107.8(10) . . ?
C6A C9A H9AC 108.9(10) . . ?
H9AA C9A H9AB 110.0(14) . . ?
H9AA C9A H9AC 109.7(15) . . ?
H9AB C9A H9AC 110.7(14) . . ?
C8A C10A H10A 110.2(14) . . ?
C8A C10A H10B 113.8(13) . . ?
C8A C10A H10C 109.6(14) . . ?
H10A C10A H10B 102.5(18) . . ?
H10A C10A H10C 108.1(18) . . ?
H10B C10A H10C 112.2(19) . . ?
N4A C11A C14A 123.26(11) . . ?
C12A C11A N4A 106.51(10) . . ?
C12A C11A C14A 130.22(11) . . ?
C11A C12A H12A 125.9(10) . . ?
C11A C12A C13A 105.87(11) . . ?
C13A C12A H12A 128.2(10) . . ?
N5A C13A C12A 111.89(11) . . ?
N5A C13A C15A 120.38(11) . . ?
C12A C13A C15A 127.72(11) . . ?
C11A C14A H14A 111.2(11) . . ?
C11A C14A H14B 109.7(11) . . ?
C11A C14A H14C 109.7(12) . . ?
H14A C14A H14B 108.9(16) . . ?
H14A C14A H14C 107.6(16) . . ?
H14B C14A H14C 109.7(16) . . ?
C13A C15A H15A 111.1(13) . . ?
C13A C15A H15B 112.1(14) . . ?
C13A C15A H15C 110.4(14) . . ?
H15A C15A H15B 112.9(19) . . ?
H15A C15A H15C 104.6(18) . . ?
H15B C15A H15C 105.3(19) . . ?
N2B P1B C1B 101.57(5) . . ?
N4B P1B N2B 102.93(5) . . ?
N4B P1B C1B 101.33(5) . . ?
C5B N1B C1B 117.50(11) . . ?
N3B N2B P1B 112.47(8) . . ?
C6B N2B P1B 136.54(9) . . ?
C6B N2B N3B 110.71(10) . . ?
C8B N3B N2B 105.36(10) . . ?
N5B N4B P1B 123.80(8) . . ?
C11B N4B P1B 124.99(8) . . ?
C11B N4B N5B 111.20(9) . . ?
C13B N5B N4B 104.87(10) . . ?
N1B C1B P1B 110.26(9) . . ?
N1B C1B C2B 123.22(11) . . ?
C2B C1B P1B 126.09(9) . . ?
C1B C2B H2B 120.7(10) . . ?
C1B C2B C3B 118.27(12) . . ?
C3B C2B H2B 121.0(10) . . ?
C2B C3B H3B 119.2(11) . . ?
C4B C3B C2B 119.00(12) . . ?
C4B C3B H3B 121.8(11) . . ?
C3B C4B H4B 123.1(10) . . ?
C3B C4B C5B 118.57(12) . . ?
C5B C4B H4B 118.3(10) . . ?
N1B C5B C4B 123.42(12) . . ?
N1B C5B H5B 116.3(10) . . ?
C4B C5B H5B 120.3(10) . . ?
N2B C6B C9B 124.79(11) . . ?
C7B C6B N2B 106.32(11) . . ?
C7B C6B C9B 128.89(11) . . ?
C6B C7B H7B 125.4(11) . . ?
C6B C7B C8B 106.56(11) . . ?
C8B C7B H7B 128.0(11) . . ?
N3B C8B C7B 111.04(11) . . ?
N3B C8B C10B 120.88(11) . . ?
C7B C8B C10B 128.08(12) . . ?
C6B C9B H9BA 112.9(10) . . ?
C6B C9B H9BB 110.8(11) . . ?
C6B C9B H9BC 107.8(11) . . ?
H9BA C9B H9BB 108.6(15) . . ?
H9BA C9B H9BC 106.4(14) . . ?
H9BB C9B H9BC 110.2(15) . . ?
C8B C10B H10D 110.5(14) . . ?
C8B C10B H10E 113.9(14) . . ?
C8B C10B H10F 113.0(15) . . ?
H10D C10B H10E 103.6(19) . . ?
H10D C10B H10F 106.7(19) . . ?
H10E C10B H10F 109(2) . . ?
N4B C11B C14B 123.15(11) . . ?
C12B C11B N4B 106.32(10) . . ?
C12B C11B C14B 130.51(11) . . ?
C11B C12B H12B 125.8(11) . . ?
C11B C12B C13B 105.97(11) . . ?
C13B C12B H12B 128.1(11) . . ?
N5B C13B C12B 111.64(11) . . ?
N5B C13B C15B 120.47(11) . . ?
C12B C13B C15B 127.88(12) . . ?
C11B C14B H14D 109.9(11) . . ?
C11B C14B H14E 112.0(11) . . ?
C11B C14B H14F 111.5(11) . . ?
H14D C14B H14E 109.9(15) . . ?
H14D C14B H14F 107.3(16) . . ?
H14E C14B H14F 106.1(16) . . ?
C13B C15B H15D 112.8(13) . . ?
C13B C15B H15E 111.8(15) . . ?
C13B C15B H15F 111.3(14) . . ?
H15D C15B H15E 111(2) . . ?
H15D C15B H15F 102.3(19) . . ?
H15E C15B H15F 108(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
P1A N2A N3A C8A 176.32(8) . . . . ?
P1A N2A C6A C7A -175.30(9) . . . . ?
P1A N2A C6A C9A 6.93(19) . . . . ?
P1A N4A N5A C13A 177.19(8) . . . . ?
P1A N4A C11A C12A -177.41(9) . . . . ?
P1A N4A C11A C14A 3.83(17) . . . . ?
P1A C1A C2A C3A 174.08(10) . . . . ?
N1A C1A C2A C3A 0.74(18) . . . . ?
N2A P1A N4A N5A -41.96(10) . . . . ?
N2A P1A N4A C11A 135.01(10) . . . . ?
N2A P1A C1A N1A -63.47(9) . . . . ?
N2A P1A C1A C2A 122.50(10) . . . . ?
N2A N3A C8A C7A 0.26(13) . . . . ?
N2A N3A C8A C10A 178.75(11) . . . . ?
N2A C6A C7A C8A -0.18(13) . . . . ?
N3A N2A C6A C7A 0.35(13) . . . . ?
N3A N2A C6A C9A -177.42(10) . . . . ?
N4A P1A N2A N3A -107.10(8) . . . . ?
N4A P1A N2A C6A 68.48(12) . . . . ?
N4A P1A C1A N1A -169.34(8) . . . . ?
N4A P1A C1A C2A 16.63(11) . . . . ?
N4A N5A C13A C12A 0.36(13) . . . . ?
N4A N5A C13A C15A -179.00(11) . . . . ?
N4A C11A C12A C13A 0.31(13) . . . . ?
N5A N4A C11A C12A -0.11(13) . . . . ?
N5A N4A C11A C14A -178.87(11) . . . . ?
C1A P1A N2A N3A 148.64(8) . . . . ?
C1A P1A N2A C6A -35.78(12) . . . . ?
C1A P1A N4A N5A 61.46(10) . . . . ?
C1A P1A N4A C11A -121.57(10) . . . . ?
C1A N1A C5A C4A 1.28(19) . . . . ?
C1A C2A C3A C4A -0.33(19) . . . . ?
C2A C3A C4A C5A 0.4(2) . . . . ?
C3A C4A C5A N1A -0.9(2) . . . . ?
C5A N1A C1A P1A -175.32(9) . . . . ?
C5A N1A C1A C2A -1.19(17) . . . . ?
C6A N2A N3A C8A -0.38(13) . . . . ?
C6A C7A C8A N3A -0.05(14) . . . . ?
C6A C7A C8A C10A -178.39(13) . . . . ?
C9A C6A C7A C8A 177.46(12) . . . . ?
C11A N4A N5A C13A -0.15(13) . . . . ?
C11A C12A C13A N5A -0.43(14) . . . . ?
C11A C12A C13A C15A 178.86(12) . . . . ?
C14A C11A C12A C13A 178.95(12) . . . . ?
P1B N2B N3B C8B -174.88(8) . . . . ?
P1B N2B C6B C7B 173.55(10) . . . . ?
P1B N2B C6B C9B -6.2(2) . . . . ?
P1B N4B N5B C13B -179.60(9) . . . . ?
P1B N4B C11B C12B 179.64(9) . . . . ?
P1B N4B C11B C14B -1.47(17) . . . . ?
P1B C1B C2B C3B -173.39(9) . . . . ?
N1B C1B C2B C3B -1.69(18) . . . . ?
N2B P1B N4B N5B 44.53(10) . . . . ?
N2B P1B N4B C11B -135.47(10) . . . . ?
N2B P1B C1B N1B 74.72(9) . . . . ?
N2B P1B C1B C2B -112.68(11) . . . . ?
N2B N3B C8B C7B -0.45(13) . . . . ?
N2B N3B C8B C10B -179.71(11) . . . . ?
N2B C6B C7B C8B -0.61(13) . . . . ?
N3B N2B C6B C7B 0.36(13) . . . . ?
N3B N2B C6B C9B -179.36(11) . . . . ?
N4B P1B N2B N3B 103.20(8) . . . . ?
N4B P1B N2B C6B -69.90(13) . . . . ?
N4B P1B C1B N1B -179.38(8) . . . . ?
N4B P1B C1B C2B -6.78(12) . . . . ?
N4B N5B C13B C12B -0.28(14) . . . . ?
N4B N5B C13B C15B 179.96(11) . . . . ?
N4B C11B C12B C13B 0.17(14) . . . . ?
N5B N4B C11B C12B -0.36(14) . . . . ?
N5B N4B C11B C14B 178.54(11) . . . . ?
C1B P1B N2B N3B -152.16(8) . . . . ?
C1B P1B N2B C6B 34.74(13) . . . . ?
C1B P1B N4B N5B -60.30(10) . . . . ?
C1B P1B N4B C11B 119.70(10) . . . . ?
C1B N1B C5B C4B 0.00(19) . . . . ?
C1B C2B C3B C4B 1.18(19) . . . . ?
C2B C3B C4B C5B -0.18(19) . . . . ?
C3B C4B C5B N1B -0.4(2) . . . . ?
C5B N1B C1B P1B 173.95(9) . . . . ?
C5B N1B C1B C2B 1.09(18) . . . . ?
C6B N2B N3B C8B 0.06(12) . . . . ?
C6B C7B C8B N3B 0.68(14) . . . . ?
C6B C7B C8B C10B 179.88(12) . . . . ?
C9B C6B C7B C8B 179.10(12) . . . . ?
C11B N4B N5B C13B 0.39(13) . . . . ?
C11B C12B C13B N5B 0.07(15) . . . . ?
C11B C12B C13B C15B 179.81(12) . . . . ?
C14B C11B C12B C13B -178.61(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_9a
_database_code_depnum_ccdc_archive 'CCDC 1950471'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H48 N P3'
_chemical_formula_sum            'C29 H48 N P3'
_chemical_formula_weight         503.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H48NP3
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.06652(11)
_cell_length_b                   23.6010(3)
_cell_length_c                   10.85205(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.7411(10)
_cell_angle_gamma                90
_cell_volume                     2793.48(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2080
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 3 -7 0.1362
-1 -3 7 0.1362
1 0 0 0.0248
-1 0 0 0.0248
0 -1 0 0.0325
0 1 0 0.0325

_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9992 2.9875 -7.0052 -0.9676 0.1400 -0.2686
-0.9992 -2.9875 7.0052 0.9676 -0.1400 0.2686
0.9996 -0.0055 0.0022 0.0408 -0.0099 -0.1348
-0.9996 0.0055 -0.0022 -0.0408 0.0099 0.1348
-0.0001 -1.0001 0.0007 0.0024 -0.0650 0.0053
0.0001 1.0001 -0.0007 -0.0024 0.0650 -0.0053

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.483
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    149.00 177.00   0.50    4.00    --  111.00  30.00  30.00   56
  2  ω    105.00 154.00   0.50    4.00    --  111.00  61.00-120.00   98
  3  ω    100.00 152.00   0.50    4.00    --  111.00 125.00 -30.00  104
  4  ω     87.00 115.00   0.50    4.00    --  111.00  30.00  30.00   56
  5  ω     88.00 135.00   0.50    4.00    --  111.00 -45.00   0.00   94
  6  ω     71.00 101.00   0.50    4.00    --  111.00 -61.00 -90.00   60
  7  ω     54.00 132.00   0.50    4.00    --  111.00 -30.00-150.00  156
  8  ω     42.00 121.00   0.50    4.00    --  111.00-125.00-120.00  158
  9  ω     34.00  93.00   0.50    4.00    --  111.00 -94.00  30.00  118
 10  ω     57.00 119.00   0.50    4.00    --  111.00-125.00 120.00  124
 11  ω     16.00  70.00   0.50    1.00    --   42.50 -99.00 150.00  108
 12  ω      2.00  71.00   0.50    1.00    --   42.50 -99.00 -30.00  138
 13  ω     31.00  96.00   0.50    4.00    --  111.00 -94.00-120.00  130
 14  ω     96.00 121.00   0.50    4.00    --  111.00 124.00 131.00   50
 15  ω    -66.00  41.00   0.50    1.00    --  -38.50   0.00  30.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404532000
_diffrn_orient_matrix_UB_12      -0.0023318000
_diffrn_orient_matrix_UB_13      0.1429055000
_diffrn_orient_matrix_UB_21      -0.0095358000
_diffrn_orient_matrix_UB_22      0.0650292000
_diffrn_orient_matrix_UB_23      0.0063863000
_diffrn_orient_matrix_UB_31      -0.1349616000
_diffrn_orient_matrix_UB_32      -0.0052682000
_diffrn_orient_matrix_UB_33      0.0168399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5416
_reflns_number_total             5806
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56124(2) 0.68345(2) 0.48235(2) 0.01218(7) Uani 1 1 d . . . . .
P2 P 0.40995(2) 0.70881(2) 0.58300(2) 0.01251(7) Uani 1 1 d . . . . .
P3 P 0.59111(2) 0.59633(2) 0.56298(2) 0.01219(7) Uani 1 1 d . . . . .
N1 N 0.79341(9) 0.71373(4) 0.49938(9) 0.01649(19) Uani 1 1 d . . . . .
C1 C 0.69838(10) 0.72177(5) 0.56056(10) 0.0134(2) Uani 1 1 d . . . . .
C2 C 0.70857(10) 0.75525(5) 0.66758(11) 0.0151(2) Uani 1 1 d . . . . .
H2 H 0.6413(14) 0.7606(7) 0.7111(15) 0.020(4) Uiso 1 1 d . . . . .
C3 C 0.82086(11) 0.78060(5) 0.71333(11) 0.0171(2) Uani 1 1 d . . . . .
H3 H 0.8269(15) 0.8029(7) 0.7850(16) 0.023(4) Uiso 1 1 d . . . . .
C4 C 0.91914(10) 0.77182(5) 0.65146(11) 0.0184(2) Uani 1 1 d . . . . .
H4 H 0.9962(16) 0.7883(7) 0.6786(16) 0.026(4) Uiso 1 1 d . . . . .
C5 C 0.90027(11) 0.73848(5) 0.54500(12) 0.0185(2) Uani 1 1 d . . . . .
H5 H 0.9664(15) 0.7327(7) 0.4988(15) 0.022(4) Uiso 1 1 d . . . . .
C6 C 0.35480(10) 0.77382(5) 0.49120(10) 0.0139(2) Uani 1 1 d . . . . .
H6 H 0.3466(13) 0.7644(6) 0.4038(14) 0.014(3) Uiso 1 1 d . . . . .
C7 C 0.44537(10) 0.82345(5) 0.51572(11) 0.0160(2) Uani 1 1 d . . . . .
H7A H 0.4606(14) 0.8328(7) 0.6051(16) 0.022(4) Uiso 1 1 d . . . . .
H7B H 0.5250(15) 0.8132(7) 0.4941(15) 0.020(4) Uiso 1 1 d . . . . .
C8 C 0.39436(11) 0.87587(5) 0.44127(11) 0.0183(2) Uani 1 1 d . . . . .
H8A H 0.4505(15) 0.9073(7) 0.4589(15) 0.021(4) Uiso 1 1 d . . . . .
H8B H 0.3868(13) 0.8658(7) 0.3508(15) 0.017(4) Uiso 1 1 d . . . . .
C9 C 0.26910(11) 0.89326(5) 0.47045(13) 0.0220(2) Uani 1 1 d . . . . .
H9A H 0.2775(15) 0.9058(7) 0.5542(16) 0.022(4) Uiso 1 1 d . . . . .
H9B H 0.2364(15) 0.9248(8) 0.4190(16) 0.026(4) Uiso 1 1 d . . . . .
C10 C 0.17850(11) 0.84393(5) 0.45085(12) 0.0197(2) Uani 1 1 d . . . . .
H10A H 0.1033(16) 0.8551(7) 0.4759(16) 0.025(4) Uiso 1 1 d . . . . .
H10B H 0.1612(15) 0.8337(8) 0.3600(17) 0.028(4) Uiso 1 1 d . . . . .
C11 C 0.23038(10) 0.79162(5) 0.52445(11) 0.0161(2) Uani 1 1 d . . . . .
H11A H 0.1699(14) 0.7601(7) 0.5074(15) 0.019(4) Uiso 1 1 d . . . . .
H11B H 0.2401(14) 0.7995(7) 0.6147(15) 0.020(4) Uiso 1 1 d . . . . .
C12 C 0.29959(10) 0.65312(5) 0.50620(10) 0.0137(2) Uani 1 1 d . . . . .
H12 H 0.3500(12) 0.6187(6) 0.5106(13) 0.010(3) Uiso 1 1 d . . . . .
C13 C 0.24581(10) 0.66287(5) 0.36805(10) 0.0151(2) Uani 1 1 d . . . . .
H13A H 0.1963(13) 0.6976(7) 0.3610(14) 0.015(3) Uiso 1 1 d . . . . .
H13B H 0.3122(13) 0.6693(6) 0.3200(14) 0.014(3) Uiso 1 1 d . . . . .
C14 C 0.16771(10) 0.61226(5) 0.31442(11) 0.0167(2) Uani 1 1 d . . . . .
H14A H 0.2201(14) 0.5787(7) 0.3168(15) 0.018(4) Uiso 1 1 d . . . . .
H14B H 0.1319(15) 0.6196(7) 0.2259(16) 0.024(4) Uiso 1 1 d . . . . .
C15 C 0.06674(10) 0.59965(5) 0.39018(11) 0.0185(2) Uani 1 1 d . . . . .
H15A H 0.0205(14) 0.5670(7) 0.3574(15) 0.020(4) Uiso 1 1 d . . . . .
H15B H 0.0079(15) 0.6322(7) 0.3833(15) 0.021(4) Uiso 1 1 d . . . . .
C16 C 0.11964(11) 0.59014(5) 0.52793(12) 0.0197(2) Uani 1 1 d . . . . .
H16A H 0.1709(15) 0.5549(8) 0.5351(16) 0.025(4) Uiso 1 1 d . . . . .
H16B H 0.0519(15) 0.5834(7) 0.5767(16) 0.025(4) Uiso 1 1 d . . . . .
C17 C 0.19873(10) 0.64020(5) 0.58387(11) 0.0174(2) Uani 1 1 d . . . . .
H17A H 0.1460(14) 0.6742(7) 0.5869(14) 0.017(4) Uiso 1 1 d . . . . .
H17B H 0.2359(14) 0.6312(7) 0.6692(16) 0.022(4) Uiso 1 1 d . . . . .
C18 C 0.73515(10) 0.60063(5) 0.68021(10) 0.0136(2) Uani 1 1 d . . . . .
H18 H 0.7913(14) 0.6274(7) 0.6531(14) 0.017(4) Uiso 1 1 d . . . . .
C19 C 0.69920(10) 0.62137(5) 0.80368(10) 0.0163(2) Uani 1 1 d . . . . .
H19A H 0.6588(14) 0.6577(7) 0.7936(14) 0.017(4) Uiso 1 1 d . . . . .
H19B H 0.6405(14) 0.5945(7) 0.8286(15) 0.019(4) Uiso 1 1 d . . . . .
C20 C 0.81032(11) 0.62410(6) 0.90874(11) 0.0202(2) Uani 1 1 d . . . . .
H20A H 0.7843(15) 0.6371(8) 0.9872(17) 0.027(4) Uiso 1 1 d . . . . .
H20B H 0.8685(15) 0.6523(8) 0.8896(16) 0.025(4) Uiso 1 1 d . . . . .
C21 C 0.87463(11) 0.56662(6) 0.92789(11) 0.0206(2) Uani 1 1 d . . . . .
H21A H 0.8192(16) 0.5390(8) 0.9573(16) 0.029(4) Uiso 1 1 d . . . . .
H21B H 0.9475(15) 0.5690(8) 0.9956(17) 0.026(4) Uiso 1 1 d . . . . .
C22 C 0.90997(11) 0.54523(6) 0.80606(11) 0.0196(2) Uani 1 1 d . . . . .
H22A H 0.9502(14) 0.5066(7) 0.8178(15) 0.023(4) Uiso 1 1 d . . . . .
H22B H 0.9734(16) 0.5703(8) 0.7800(16) 0.026(4) Uiso 1 1 d . . . . .
C23 C 0.79800(10) 0.54265(5) 0.70105(11) 0.0168(2) Uani 1 1 d . . . . .
H23A H 0.7408(14) 0.5146(7) 0.7218(15) 0.020(4) Uiso 1 1 d . . . . .
H23B H 0.8224(15) 0.5291(8) 0.6239(17) 0.027(4) Uiso 1 1 d . . . . .
C24 C 0.63070(10) 0.55773(5) 0.42485(10) 0.0137(2) Uani 1 1 d . . . . .
H24 H 0.6510(13) 0.5192(7) 0.4562(14) 0.015(3) Uiso 1 1 d . . . . .
C25 C 0.73692(10) 0.58099(5) 0.36654(11) 0.0165(2) Uani 1 1 d . . . . .
H25A H 0.7177(14) 0.6195(7) 0.3410(15) 0.021(4) Uiso 1 1 d . . . . .
H25B H 0.8103(15) 0.5825(7) 0.4299(16) 0.024(4) Uiso 1 1 d . . . . .
C26 C 0.75760(11) 0.54652(6) 0.25213(11) 0.0183(2) Uani 1 1 d . . . . .
H26A H 0.8235(15) 0.5631(7) 0.2148(15) 0.022(4) Uiso 1 1 d . . . . .
H26B H 0.7836(15) 0.5078(7) 0.2751(15) 0.023(4) Uiso 1 1 d . . . . .
C27 C 0.64017(11) 0.54313(5) 0.15535(11) 0.0181(2) Uani 1 1 d . . . . .
H27A H 0.6192(15) 0.5819(7) 0.1257(16) 0.022(4) Uiso 1 1 d . . . . .
H27B H 0.6529(15) 0.5206(8) 0.0807(16) 0.028(4) Uiso 1 1 d . . . . .
C28 C 0.53494(11) 0.51845(5) 0.21300(11) 0.0184(2) Uani 1 1 d . . . . .
H28A H 0.5553(14) 0.4790(8) 0.2396(15) 0.023(4) Uiso 1 1 d . . . . .
H28B H 0.4576(16) 0.5177(8) 0.1508(16) 0.027(4) Uiso 1 1 d . . . . .
C29 C 0.51330(10) 0.55298(5) 0.32657(11) 0.0155(2) Uani 1 1 d . . . . .
H29A H 0.4860(14) 0.5910(7) 0.2998(15) 0.020(4) Uiso 1 1 d . . . . .
H29B H 0.4487(14) 0.5363(7) 0.3642(15) 0.018(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
P1 P2 2.2300(4) . ?
P1 P3 2.2370(4) . ?
P1 C1 1.8455(11) . ?
P2 C6 1.8743(12) . ?
P2 C12 1.8894(11) . ?
P3 C18 1.8664(11) . ?
P3 C24 1.8684(11) . ?
N1 C1 1.3487(15) . ?
N1 C5 1.3366(16) . ?
C1 C2 1.3933(16) . ?
C2 H2 0.955(16) . ?
C2 C3 1.3928(16) . ?
C3 H3 0.932(18) . ?
C3 C4 1.3871(17) . ?
C4 H4 0.938(18) . ?
C4 C5 1.3841(17) . ?
C5 H5 0.964(16) . ?
C6 H6 0.964(15) . ?
C6 C7 1.5352(15) . ?
C6 C11 1.5397(15) . ?
C7 H7A 0.981(17) . ?
C7 H7B 0.980(16) . ?
C7 C8 1.5321(16) . ?
C8 H8A 0.966(17) . ?
C8 H8B 1.000(16) . ?
C8 C9 1.5294(17) . ?
C9 H9A 0.945(17) . ?
C9 H9B 0.964(18) . ?
C9 C10 1.5276(17) . ?
C10 H10A 0.955(17) . ?
C10 H10B 1.002(18) . ?
C10 C11 1.5285(16) . ?
C11 H11A 0.996(16) . ?
C11 H11B 0.984(16) . ?
C12 H12 0.982(15) . ?
C12 C13 1.5338(15) . ?
C12 C17 1.5387(15) . ?
C13 H13A 0.982(16) . ?
C13 H13B 0.982(15) . ?
C13 C14 1.5305(16) . ?
C14 H14A 0.978(17) . ?
C14 H14B 0.990(17) . ?
C14 C15 1.5245(16) . ?
C15 H15A 0.959(17) . ?
C15 H15B 1.001(17) . ?
C15 C16 1.5270(17) . ?
C16 H16A 1.002(18) . ?
C16 H16B 1.001(17) . ?
C16 C17 1.5332(17) . ?
C17 H17A 0.996(16) . ?
C17 H17B 0.971(17) . ?
C18 H18 0.967(16) . ?
C18 C19 1.5406(15) . ?
C18 C23 1.5342(16) . ?
C19 H19A 0.966(16) . ?
C19 H19B 0.979(16) . ?
C19 C20 1.5302(16) . ?
C20 H20A 0.992(18) . ?
C20 H20B 0.972(18) . ?
C20 C21 1.5297(18) . ?
C21 H21A 0.984(18) . ?
C21 H21B 0.996(18) . ?
C21 C22 1.5267(17) . ?
C22 H22A 1.012(17) . ?
C22 H22B 0.994(18) . ?
C22 C23 1.5363(16) . ?
C23 H23A 0.968(17) . ?
C23 H23B 0.976(18) . ?
C24 H24 0.984(16) . ?
C24 C25 1.5281(15) . ?
C24 C29 1.5391(15) . ?
C25 H25A 0.963(17) . ?
C25 H25B 0.972(17) . ?
C25 C26 1.5335(16) . ?
C26 H26A 0.974(17) . ?
C26 H26B 0.977(17) . ?
C26 C27 1.5285(16) . ?
C27 H27A 0.985(17) . ?
C27 H27B 0.999(18) . ?
C27 C28 1.5276(16) . ?
C28 H28A 0.989(18) . ?
C28 H28B 0.997(17) . ?
C28 C29 1.5298(16) . ?
C29 H29A 0.975(17) . ?
C29 H29B 0.964(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P1 P3 97.394(14) . . ?
C1 P1 P2 105.68(4) . . ?
C1 P1 P3 102.41(4) . . ?
C6 P2 P1 99.40(4) . . ?
C6 P2 C12 101.95(5) . . ?
C12 P2 P1 94.59(4) . . ?
C18 P3 P1 105.63(4) . . ?
C18 P3 C24 106.51(5) . . ?
C24 P3 P1 99.99(4) . . ?
C5 N1 C1 118.09(10) . . ?
N1 C1 P1 110.72(8) . . ?
N1 C1 C2 122.02(10) . . ?
C2 C1 P1 127.27(9) . . ?
C1 C2 H2 121.8(10) . . ?
C3 C2 C1 118.83(11) . . ?
C3 C2 H2 119.4(10) . . ?
C2 C3 H3 118.3(10) . . ?
C4 C3 C2 119.24(11) . . ?
C4 C3 H3 122.4(10) . . ?
C3 C4 H4 122.1(11) . . ?
C5 C4 C3 117.98(11) . . ?
C5 C4 H4 119.9(11) . . ?
N1 C5 C4 123.82(11) . . ?
N1 C5 H5 116.6(10) . . ?
C4 C5 H5 119.6(10) . . ?
P2 C6 H6 107.5(9) . . ?
C7 C6 P2 112.83(8) . . ?
C7 C6 H6 107.3(9) . . ?
C7 C6 C11 109.55(9) . . ?
C11 C6 P2 108.82(8) . . ?
C11 C6 H6 110.8(9) . . ?
C6 C7 H7A 109.9(10) . . ?
C6 C7 H7B 110.9(10) . . ?
H7A C7 H7B 106.4(13) . . ?
C8 C7 C6 110.68(9) . . ?
C8 C7 H7A 109.1(10) . . ?
C8 C7 H7B 109.9(10) . . ?
C7 C8 H8A 110.4(10) . . ?
C7 C8 H8B 106.8(9) . . ?
H8A C8 H8B 108.7(13) . . ?
C9 C8 C7 111.93(10) . . ?
C9 C8 H8A 109.2(10) . . ?
C9 C8 H8B 109.8(9) . . ?
C8 C9 H9A 109.8(10) . . ?
C8 C9 H9B 110.6(10) . . ?
H9A C9 H9B 106.3(14) . . ?
C10 C9 C8 111.30(10) . . ?
C10 C9 H9A 109.2(10) . . ?
C10 C9 H9B 109.6(10) . . ?
C9 C10 H10A 109.4(10) . . ?
C9 C10 H10B 109.4(10) . . ?
C9 C10 C11 111.29(10) . . ?
H10A C10 H10B 108.4(14) . . ?
C11 C10 H10A 110.1(10) . . ?
C11 C10 H10B 108.2(10) . . ?
C6 C11 H11A 110.6(9) . . ?
C6 C11 H11B 109.5(9) . . ?
C10 C11 C6 111.70(10) . . ?
C10 C11 H11A 109.0(9) . . ?
C10 C11 H11B 109.6(10) . . ?
H11A C11 H11B 106.4(13) . . ?
P2 C12 H12 103.5(8) . . ?
C13 C12 P2 116.21(8) . . ?
C13 C12 H12 107.2(8) . . ?
C13 C12 C17 111.58(9) . . ?
C17 C12 P2 111.77(8) . . ?
C17 C12 H12 105.5(8) . . ?
C12 C13 H13A 108.7(9) . . ?
C12 C13 H13B 109.9(9) . . ?
H13A C13 H13B 106.7(12) . . ?
C14 C13 C12 110.81(9) . . ?
C14 C13 H13A 110.5(9) . . ?
C14 C13 H13B 110.1(9) . . ?
C13 C14 H14A 109.1(9) . . ?
C13 C14 H14B 109.8(10) . . ?
H14A C14 H14B 107.8(13) . . ?
C15 C14 C13 111.44(10) . . ?
C15 C14 H14A 108.2(9) . . ?
C15 C14 H14B 110.3(9) . . ?
C14 C15 H15A 110.5(9) . . ?
C14 C15 H15B 109.7(9) . . ?
C14 C15 C16 111.22(9) . . ?
H15A C15 H15B 106.7(13) . . ?
C16 C15 H15A 109.7(10) . . ?
C16 C15 H15B 108.8(9) . . ?
C15 C16 H16A 108.4(10) . . ?
C15 C16 H16B 110.1(10) . . ?
C15 C16 C17 111.91(10) . . ?
H16A C16 H16B 107.1(14) . . ?
C17 C16 H16A 109.3(10) . . ?
C17 C16 H16B 109.9(10) . . ?
C12 C17 H17A 110.0(9) . . ?
C12 C17 H17B 109.6(9) . . ?
C16 C17 C12 110.74(10) . . ?
C16 C17 H17A 109.6(9) . . ?
C16 C17 H17B 109.3(10) . . ?
H17A C17 H17B 107.5(13) . . ?
P3 C18 H18 110.3(9) . . ?
C19 C18 P3 107.08(7) . . ?
C19 C18 H18 109.3(9) . . ?
C23 C18 P3 111.45(8) . . ?
C23 C18 H18 109.2(9) . . ?
C23 C18 C19 109.42(9) . . ?
C18 C19 H19A 111.5(9) . . ?
C18 C19 H19B 108.4(9) . . ?
H19A C19 H19B 106.9(13) . . ?
C20 C19 C18 111.60(9) . . ?
C20 C19 H19A 110.2(9) . . ?
C20 C19 H19B 108.0(9) . . ?
C19 C20 H20A 109.8(10) . . ?
C19 C20 H20B 110.4(10) . . ?
H20A C20 H20B 105.7(14) . . ?
C21 C20 C19 111.14(10) . . ?
C21 C20 H20A 110.7(10) . . ?
C21 C20 H20B 109.0(10) . . ?
C20 C21 H21A 109.3(10) . . ?
C20 C21 H21B 110.5(10) . . ?
H21A C21 H21B 105.7(14) . . ?
C22 C21 C20 110.91(10) . . ?
C22 C21 H21A 109.1(10) . . ?
C22 C21 H21B 111.3(10) . . ?
C21 C22 H22A 111.1(9) . . ?
C21 C22 H22B 110.3(10) . . ?
C21 C22 C23 111.27(10) . . ?
H22A C22 H22B 104.7(13) . . ?
C23 C22 H22A 109.8(9) . . ?
C23 C22 H22B 109.4(10) . . ?
C18 C23 C22 111.26(10) . . ?
C18 C23 H23A 110.2(9) . . ?
C18 C23 H23B 110.5(10) . . ?
C22 C23 H23A 109.4(9) . . ?
C22 C23 H23B 110.1(10) . . ?
H23A C23 H23B 105.2(14) . . ?
P3 C24 H24 104.1(9) . . ?
C25 C24 P3 117.28(8) . . ?
C25 C24 H24 109.2(8) . . ?
C25 C24 C29 110.95(9) . . ?
C29 C24 P3 107.84(7) . . ?
C29 C24 H24 106.8(9) . . ?
C24 C25 H25A 108.1(9) . . ?
C24 C25 H25B 109.2(10) . . ?
C24 C25 C26 112.05(10) . . ?
H25A C25 H25B 106.6(14) . . ?
C26 C25 H25A 108.9(10) . . ?
C26 C25 H25B 111.8(10) . . ?
C25 C26 H26A 110.4(10) . . ?
C25 C26 H26B 111.6(10) . . ?
H26A C26 H26B 105.8(13) . . ?
C27 C26 C25 110.98(10) . . ?
C27 C26 H26A 110.1(10) . . ?
C27 C26 H26B 107.8(10) . . ?
C26 C27 H27A 107.6(10) . . ?
C26 C27 H27B 111.4(10) . . ?
H27A C27 H27B 106.7(14) . . ?
C28 C27 C26 110.92(10) . . ?
C28 C27 H27A 109.5(9) . . ?
C28 C27 H27B 110.6(10) . . ?
C27 C28 H28A 109.0(9) . . ?
C27 C28 H28B 110.8(10) . . ?
C27 C28 C29 111.16(10) . . ?
H28A C28 H28B 108.0(14) . . ?
C29 C28 H28A 109.0(10) . . ?
C29 C28 H28B 108.7(10) . . ?
C24 C29 H29A 108.8(9) . . ?
C24 C29 H29B 109.6(9) . . ?
C28 C29 C24 111.61(9) . . ?
C28 C29 H29A 109.4(10) . . ?
C28 C29 H29B 110.6(9) . . ?
H29A C29 H29B 106.7(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
P1 P2 C6 C7 -71.01(8) . . . . ?
P1 P2 C6 C11 167.19(7) . . . . ?
P1 P2 C12 C13 -72.13(8) . . . . ?
P1 P2 C12 C17 158.23(7) . . . . ?
P1 P3 C18 C19 85.40(7) . . . . ?
P1 P3 C18 C23 -154.96(7) . . . . ?
P1 P3 C24 C25 55.29(9) . . . . ?
P1 P3 C24 C29 -70.77(8) . . . . ?
P1 C1 C2 C3 179.56(9) . . . . ?
P2 P1 C1 N1 -174.12(7) . . . . ?
P2 P1 C1 C2 5.61(11) . . . . ?
P2 C6 C7 C8 -178.46(8) . . . . ?
P2 C6 C11 C10 -178.90(8) . . . . ?
P2 C12 C13 C14 174.76(8) . . . . ?
P2 C12 C17 C16 -173.30(8) . . . . ?
P3 P1 C1 N1 84.43(8) . . . . ?
P3 P1 C1 C2 -95.85(10) . . . . ?
P3 C18 C19 C20 177.60(8) . . . . ?
P3 C18 C23 C22 -174.84(8) . . . . ?
P3 C24 C25 C26 -178.43(8) . . . . ?
P3 C24 C29 C28 -176.28(8) . . . . ?
N1 C1 C2 C3 -0.74(17) . . . . ?
C1 N1 C5 C4 0.08(18) . . . . ?
C1 C2 C3 C4 -0.08(17) . . . . ?
C2 C3 C4 C5 0.83(18) . . . . ?
C3 C4 C5 N1 -0.87(19) . . . . ?
C5 N1 C1 P1 -179.51(9) . . . . ?
C5 N1 C1 C2 0.74(17) . . . . ?
C6 P2 C12 C13 28.50(9) . . . . ?
C6 P2 C12 C17 -101.13(8) . . . . ?
C6 C7 C8 C9 56.47(13) . . . . ?
C7 C6 C11 C10 57.32(12) . . . . ?
C7 C8 C9 C10 -54.41(14) . . . . ?
C8 C9 C10 C11 53.70(14) . . . . ?
C9 C10 C11 C6 -55.89(13) . . . . ?
C11 C6 C7 C8 -57.07(12) . . . . ?
C12 P2 C6 C7 -167.78(8) . . . . ?
C12 P2 C6 C11 70.41(8) . . . . ?
C12 C13 C14 C15 55.91(12) . . . . ?
C13 C12 C17 C16 54.69(13) . . . . ?
C13 C14 C15 C16 -55.75(13) . . . . ?
C14 C15 C16 C17 55.21(13) . . . . ?
C15 C16 C17 C12 -54.48(13) . . . . ?
C17 C12 C13 C14 -55.51(13) . . . . ?
C18 P3 C24 C25 -54.44(9) . . . . ?
C18 P3 C24 C29 179.50(8) . . . . ?
C18 C19 C20 C21 -56.47(13) . . . . ?
C19 C18 C23 C22 -56.61(12) . . . . ?
C19 C20 C21 C22 55.26(13) . . . . ?
C20 C21 C22 C23 -55.47(14) . . . . ?
C21 C22 C23 C18 56.85(13) . . . . ?
C23 C18 C19 C20 56.67(13) . . . . ?
C24 P3 C18 C19 -168.88(8) . . . . ?
C24 P3 C18 C23 -49.25(9) . . . . ?
C24 C25 C26 C27 55.28(13) . . . . ?
C25 C24 C29 C28 54.01(13) . . . . ?
C25 C26 C27 C28 -56.15(14) . . . . ?
C26 C27 C28 C29 56.60(13) . . . . ?
C27 C28 C29 C24 -55.62(13) . . . . ?
C29 C24 C25 C26 -53.92(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_10OTf
_database_code_depnum_ccdc_archive 'CCDC 1950475'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C30 H51 N P3'
_chemical_formula_sum            'C31 H51 F3 N O3 P3 S'
_chemical_formula_weight         667.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H104 F6 N2 O6 P2 S6 '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9026(4)
_cell_length_b                   12.5147(3)
_cell_length_c                   14.0376(4)
_cell_angle_alpha                74.779(3)
_cell_angle_beta                 67.319(3)
_cell_angle_gamma                84.620(2)
_cell_volume                     1705.17(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10873
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3190
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 8 0.0541
0 0 -8 0.0541
-1 -5 -8 0.0410
2 8 0 0.0747
1 6 7 0.0680
-6 1 -7 0.0170
5 -1 8 0.0305
4 -1 -5 0.0529
-7 1 -2 0.0382
6 2 7 0.0266
-6 -4 -6 0.0541
6 -3 -1 0.0459
4 -2 7 0.0471

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0027 0.0087 7.9949 -0.0243 0.0306 0.9800
-0.0027 -0.0087 -7.9949 0.0243 -0.0306 -0.9800
-1.0046 -5.0073 -7.9978 0.1573 0.5816 -0.7819
2.0029 7.9973 0.0049 -0.2688 -0.9752 -0.3415
1.0047 6.0062 6.9989 -0.1529 -0.7100 0.6320
-6.0008 0.9984 -6.9991 0.8620 -0.2155 -0.5175
5.0013 -0.9963 7.9978 -0.7252 0.2086 0.7013
3.9971 -1.0095 -4.9946 -0.5458 0.1482 -0.8300
-6.9989 1.0049 -2.0029 0.9868 -0.2071 0.1562
6.0020 2.0014 7.0004 -0.8579 -0.1582 0.4354
-6.0025 -4.0001 -6.0019 0.8521 0.4112 -0.2581
5.9972 -3.0070 -0.9967 -0.8405 0.4341 -0.4077
4.0007 -1.9963 6.9973 -0.5836 0.3187 0.6674

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.650
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  33.00   0.50    4.00    --  -38.50  38.00 -60.00  182
  2  ω    -67.00 -17.00   0.50    4.00    --  -38.50 125.00-180.00  100
  3  ω   -106.00 -17.00   0.50    4.00    --  -38.50 -57.00   0.00  178
  4  ω    -64.00  32.00   0.50    4.00    --  -38.50  57.00 150.00  192
  5  ω     46.00  98.00   0.50    4.00    --   42.75-125.00 -30.00  104
  6  ω     44.00  71.00   0.50   16.00    --  111.00 -94.00  30.00   54
  7  ω     63.00 118.00   0.50   16.00    --  111.00-125.00   0.00  110
  8  ω     77.00 104.00   0.50   16.00    --  111.00-125.00 -30.00   54
  9  ω     77.00 121.00   0.50   16.00    --  111.00-125.00 -60.00   88
 10  ω     91.00 118.00   0.50   16.00    --  111.00-125.00-120.00   54
 11  ω     84.00 109.00   0.50   16.00    --  111.00 -94.00-150.00   50
 12  ω     78.00 107.00   0.50   16.00    --  111.00 -30.00 -90.00   58
 13  ω    101.00 128.00   0.50   16.00    --  111.00  30.00-180.00   54
 14  ω    109.00 175.00   0.50   16.00    --  111.00  45.00-180.00  132
 15  ω    136.00 163.00   0.50   16.00    --  111.00  45.00 -90.00   54
 16  ω     88.00 178.00   0.50   16.00    --  111.00  30.00-120.00  180
 17  ω     81.00 120.00   0.50   16.00    --  111.00 -30.00   0.00   78
 18  ω     68.00 120.00   0.50   16.00    --  111.00-125.00 120.00  104
 19  ω     42.00  80.00   0.50   16.00    --  111.00 -30.00   0.00   76
 20  ω     38.00  65.00   0.50   16.00    --  111.00 -30.00 -90.00   54
 21  ω     68.00 134.00   0.50   16.00    --  111.00 -30.00-180.00  132
 22  ω     48.00 126.00   0.50   16.00    --  111.00 -45.00-180.00  156
 23  ω     40.00 121.00   0.50   16.00    --  111.00-125.00-180.00  162
 24  ω     31.00 104.00   0.50   16.00    --  111.00 -94.00   0.00  146
 25  ω     43.00 121.00   0.50   16.00    --  111.00 -61.00 120.00  156
 26  ω     96.00 178.00   0.50   16.00    --  111.00  15.00 150.00  164
 27  ω     44.00  97.00   0.50   16.00    --  111.00-125.00 150.00  106
 28  ω     34.00  90.00   0.50   16.00    --  111.00 -94.00  60.00  112
 29  ω     31.00  56.00   0.50   16.00    --  111.00 -94.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1399280000
_diffrn_orient_matrix_UB_12      0.0014365000
_diffrn_orient_matrix_UB_13      -0.0029898000
_diffrn_orient_matrix_UB_21      0.0105663000
_diffrn_orient_matrix_UB_22      -0.1245917000
_diffrn_orient_matrix_UB_23      0.0039582000
_diffrn_orient_matrix_UB_31      -0.0613478000
_diffrn_orient_matrix_UB_32      -0.0274106000
_diffrn_orient_matrix_UB_33      0.1226288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6566
_reflns_number_total             7087
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.6572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C19(H19), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34030(4) 0.25341(3) 0.35214(3) 0.02222(10) Uani 1 1 d . . . . .
F1 F 0.59553(12) 0.23089(12) 0.31449(11) 0.0512(3) Uani 1 1 d . . . . .
F2 F 0.47573(15) 0.09209(12) 0.42797(9) 0.0578(4) Uani 1 1 d . . . . .
F3 F 0.51770(11) 0.11541(9) 0.26155(8) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.32910(13) 0.30352(11) 0.43658(9) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.23781(12) 0.17351(10) 0.37906(10) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.37510(12) 0.32833(10) 0.24808(9) 0.0278(2) Uani 1 1 d . . . . .
C31 C 0.48977(18) 0.16822(16) 0.33908(13) 0.0310(4) Uani 1 1 d . . . . .
P1 P 0.16860(3) 0.80985(3) 0.35280(3) 0.01579(9) Uani 1 1 d . . . . .
P2 P 0.26210(3) 0.68361(3) 0.26457(3) 0.01649(9) Uani 1 1 d . . . . .
P3 P 0.34444(4) 0.79681(3) 0.10157(3) 0.01795(9) Uani 1 1 d . . . . .
N1 N 0.42011(13) 0.69909(11) 0.37233(10) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.27120(15) 0.92771(12) 0.32461(12) 0.0217(3) Uani 1 1 d . . . . .
H1A H 0.3442 0.9041 0.3471 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.2193 0.9806 0.3623 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.3047 0.9612 0.2494 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.09070(14) 0.74832(12) 0.49690(10) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.0018 0.7805 0.5206 0.022 Uiso 1 1 calc R . . . .
C3 C 0.16190(16) 0.77735(14) 0.56191(11) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.1706 0.8571 0.5465 0.029 Uiso 1 1 calc R . . . .
H3B H 0.2504 0.7460 0.5426 0.029 Uiso 1 1 calc R . . . .
C4 C 0.08211(18) 0.73113(15) 0.68115(12) 0.0293(3) Uani 1 1 d . . . . .
H4A H 0.1293 0.7471 0.7220 0.035 Uiso 1 1 calc R . . . .
H4B H -0.0034 0.7676 0.7011 0.035 Uiso 1 1 calc R . . . .
C5 C 0.06025(18) 0.60632(15) 0.70825(12) 0.0298(3) Uani 1 1 d . . . . .
H5A H 0.1453 0.5692 0.6946 0.036 Uiso 1 1 calc R . . . .
H5B H 0.0063 0.5804 0.7834 0.036 Uiso 1 1 calc R . . . .
C6 C -0.00852(17) 0.57734(13) 0.64236(12) 0.0262(3) Uani 1 1 d . . . . .
H6A H -0.0972 0.6083 0.6614 0.031 Uiso 1 1 calc R . . . .
H6B H -0.0171 0.4975 0.6582 0.031 Uiso 1 1 calc R . . . .
C7 C 0.06988(16) 0.62233(12) 0.52269(11) 0.0230(3) Uani 1 1 d . . . . .
H7A H 0.0216 0.6064 0.4826 0.028 Uiso 1 1 calc R . . . .
H7B H 0.1555 0.5861 0.5020 0.028 Uiso 1 1 calc R . . . .
C8 C 0.03588(14) 0.85927(12) 0.30338(11) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.0782 0.8848 0.2257 0.022 Uiso 1 1 calc R . . . .
C9 C -0.04058(16) 0.95842(13) 0.34409(12) 0.0242(3) Uani 1 1 d . . . . .
H9A H -0.0847 0.9366 0.4210 0.029 Uiso 1 1 calc R . . . .
H9B H 0.0212 1.0181 0.3263 0.029 Uiso 1 1 calc R . . . .
C10 C -0.14405(17) 0.99878(14) 0.29341(13) 0.0274(3) Uani 1 1 d . . . . .
H10A H -0.1959 1.0574 0.3238 0.033 Uiso 1 1 calc R . . . .
H10B H -0.0986 1.0294 0.2175 0.033 Uiso 1 1 calc R . . . .
C11 C -0.23756(16) 0.90581(14) 0.31079(13) 0.0270(3) Uani 1 1 d . . . . .
H11A H -0.2917 0.8814 0.3860 0.032 Uiso 1 1 calc R . . . .
H11B H -0.2964 0.9333 0.2728 0.032 Uiso 1 1 calc R . . . .
C12 C -0.15873(16) 0.80860(14) 0.27149(13) 0.0255(3) Uani 1 1 d . . . . .
H12A H -0.1100 0.8317 0.1952 0.031 Uiso 1 1 calc R . . . .
H12B H -0.2194 0.7495 0.2853 0.031 Uiso 1 1 calc R . . . .
C13 C -0.06183(15) 0.76596(12) 0.32686(12) 0.0212(3) Uani 1 1 d . . . . .
H13A H -0.0132 0.7036 0.3014 0.025 Uiso 1 1 calc R . . . .
H13B H -0.1103 0.7411 0.4031 0.025 Uiso 1 1 calc R . . . .
C14 C 0.39963(14) 0.64213(12) 0.31029(10) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.47314(16) 0.54999(12) 0.28401(12) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.4540 0.5113 0.2431 0.028 Uiso 1 1 calc R . . . .
C16 C 0.57557(17) 0.51733(14) 0.32029(14) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.6282 0.4572 0.3025 0.035 Uiso 1 1 calc R . . . .
C17 C 0.59856(17) 0.57545(14) 0.38343(13) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.6668 0.5552 0.4087 0.034 Uiso 1 1 calc R . . . .
C18 C 0.51732(16) 0.66471(13) 0.40814(12) 0.0249(3) Uani 1 1 d . . . . .
H18 H 0.5316 0.7024 0.4520 0.030 Uiso 1 1 calc R . . . .
C19 C 0.29837(15) 0.71620(13) 0.02585(11) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.3430 0.7538 -0.0494 0.025 Uiso 1 1 calc R . . . .
C20 C 0.14896(16) 0.72462(16) 0.04760(13) 0.0286(3) Uani 1 1 d . . . . .
H20A H 0.0991 0.6841 0.1200 0.034 Uiso 1 1 calc R . . . .
H20B H 0.1222 0.8016 0.0402 0.034 Uiso 1 1 calc R . . . .
C21 C 0.11781(18) 0.67708(17) -0.03069(14) 0.0336(4) Uani 1 1 d . . . . .
H21A H 0.0226 0.6788 -0.0133 0.040 Uiso 1 1 calc R . . . .
H21B H 0.1601 0.7229 -0.1023 0.040 Uiso 1 1 calc R . . . .
C22 C 0.16635(17) 0.55827(16) -0.02728(13) 0.0314(4) Uani 1 1 d . . . . .
H22A H 0.1144 0.5105 0.0410 0.038 Uiso 1 1 calc R . . . .
H22B H 0.1528 0.5335 -0.0824 0.038 Uiso 1 1 calc R . . . .
C23 C 0.31313(17) 0.54837(14) -0.04350(13) 0.0270(3) Uani 1 1 d . . . . .
H23A H 0.3661 0.5877 -0.1156 0.032 Uiso 1 1 calc R . . . .
H23B H 0.3383 0.4710 -0.0347 0.032 Uiso 1 1 calc R . . . .
C24 C 0.34276(16) 0.59565(13) 0.03555(12) 0.0234(3) Uani 1 1 d . . . . .
H24A H 0.2962 0.5524 0.1075 0.028 Uiso 1 1 calc R . . . .
H24B H 0.4373 0.5914 0.0211 0.028 Uiso 1 1 calc R . . . .
C25 C 0.52806(14) 0.77933(12) 0.05935(11) 0.0188(3) Uani 1 1 d . . . . .
H25 H 0.5475 0.7029 0.0898 0.023 Uiso 1 1 calc R . . . .
C26 C 0.58383(16) 0.85853(13) 0.09986(12) 0.0245(3) Uani 1 1 d . . . . .
H26A H 0.5578 0.9337 0.0750 0.029 Uiso 1 1 calc R . . . .
H26B H 0.5464 0.8395 0.1771 0.029 Uiso 1 1 calc R . . . .
C27 C 0.73507(17) 0.85263(15) 0.06113(13) 0.0296(3) Uani 1 1 d . . . . .
H27A H 0.7607 0.7796 0.0921 0.036 Uiso 1 1 calc R . . . .
H27B H 0.7675 0.9062 0.0850 0.036 Uiso 1 1 calc R . . . .
C28 C 0.79935(16) 0.87603(15) -0.06039(13) 0.0298(3) Uani 1 1 d . . . . .
H28A H 0.7828 0.9522 -0.0914 0.036 Uiso 1 1 calc R . . . .
H28B H 0.8948 0.8664 -0.0819 0.036 Uiso 1 1 calc R . . . .
C29 C 0.74397(16) 0.79856(14) -0.10168(13) 0.0282(3) Uani 1 1 d . . . . .
H29A H 0.7701 0.7232 -0.0775 0.034 Uiso 1 1 calc R . . . .
H29B H 0.7815 0.8185 -0.1789 0.034 Uiso 1 1 calc R . . . .
C30 C 0.59264(15) 0.80426(13) -0.06316(11) 0.0229(3) Uani 1 1 d . . . . .
H30A H 0.5605 0.7511 -0.0877 0.027 Uiso 1 1 calc R . . . .
H30B H 0.5668 0.8775 -0.0935 0.027 Uiso 1 1 calc R . . . .


_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
S1 O1 1.4413(12) . ?
S1 O2 1.4410(13) . ?
S1 O3 1.4412(11) . ?
S1 C31 1.8364(18) . ?
F1 C31 1.336(2) . ?
F2 C31 1.321(2) . ?
F3 C31 1.341(2) . ?
P1 P2 2.1957(5) . ?
P1 C1 1.8014(15) . ?
P1 C2 1.8400(14) . ?
P1 C8 1.8272(15) . ?
P2 P3 2.2362(5) . ?
P2 C14 1.8306(15) . ?
P3 C19 1.8628(15) . ?
P3 C25 1.8648(15) . ?
N1 C14 1.3498(18) . ?
N1 C18 1.332(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C3 1.530(2) . ?
C2 C7 1.540(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.535(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.526(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.535(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.5401(19) . ?
C8 C13 1.539(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.535(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.528(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.521(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.536(2) . ?
C19 C24 1.528(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.532(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.525(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C26 1.533(2) . ?
C25 C30 1.5416(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.525(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.530(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
O1 S1 C31 102.78(8) . . ?
O2 S1 O1 114.90(7) . . ?
O2 S1 O3 115.25(8) . . ?
O2 S1 C31 103.25(8) . . ?
O3 S1 O1 115.21(7) . . ?
O3 S1 C31 102.86(7) . . ?
F1 C31 S1 110.80(13) . . ?
F1 C31 F3 107.19(14) . . ?
F2 C31 S1 111.75(12) . . ?
F2 C31 F1 108.17(16) . . ?
F2 C31 F3 107.29(15) . . ?
F3 C31 S1 111.44(12) . . ?
C1 P1 P2 115.93(5) . . ?
C1 P1 C2 111.58(7) . . ?
C1 P1 C8 107.29(7) . . ?
C2 P1 P2 111.65(5) . . ?
C8 P1 P2 101.71(5) . . ?
C8 P1 C2 107.81(6) . . ?
P1 P2 P3 97.886(18) . . ?
C14 P2 P1 100.33(5) . . ?
C14 P2 P3 107.82(5) . . ?
C19 P3 P2 99.48(5) . . ?
C19 P3 C25 103.68(6) . . ?
C25 P3 P2 104.31(5) . . ?
C18 N1 C14 117.31(13) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2 106.3 . . ?
C3 C2 P1 113.82(10) . . ?
C3 C2 H2 106.3 . . ?
C3 C2 C7 111.29(12) . . ?
C7 C2 P1 112.30(10) . . ?
C7 C2 H2 106.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.56(13) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.60(13) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 110.94(13) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.20(13) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 C2 110.12(12) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
P1 C8 H8 106.9 . . ?
C9 C8 P1 113.71(10) . . ?
C9 C8 H8 106.9 . . ?
C13 C8 P1 112.03(10) . . ?
C13 C8 H8 106.9 . . ?
C13 C8 C9 110.08(12) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.14(12) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.21(13) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.54(13) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.93(13) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 C8 109.41(12) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 P2 118.35(11) . . ?
N1 C14 C15 123.32(14) . . ?
C15 C14 P2 118.24(11) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.26(14) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.10(15) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.53(15) . . ?
C18 C17 H17 120.7 . . ?
N1 C18 C17 123.42(15) . . ?
N1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
P3 C19 H19 105.6 . . ?
C20 C19 P3 111.20(10) . . ?
C20 C19 H19 105.6 . . ?
C24 C19 P3 117.62(10) . . ?
C24 C19 H19 105.6 . . ?
C24 C19 C20 110.36(13) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.26(13) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.62(14) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.73(14) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.65(13) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 C23 109.96(13) . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
P3 C25 H25 109.3 . . ?
C26 C25 P3 109.41(10) . . ?
C26 C25 H25 109.3 . . ?
C26 C25 C30 109.97(12) . . ?
C30 C25 P3 109.65(10) . . ?
C30 C25 H25 109.3 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.33(13) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.66(13) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 110.93(13) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.58(13) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C25 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 C25 111.44(12) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?

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
O1 S1 C31 F1 -59.81(13) . . . . ?
O1 S1 C31 F2 60.90(16) . . . . ?
O1 S1 C31 F3 -179.07(12) . . . . ?
O2 S1 C31 F1 -179.61(12) . . . . ?
O2 S1 C31 F2 -58.89(16) . . . . ?
O2 S1 C31 F3 61.13(13) . . . . ?
O3 S1 C31 F1 60.17(13) . . . . ?
O3 S1 C31 F2 -179.11(14) . . . . ?
O3 S1 C31 F3 -59.09(14) . . . . ?
P1 P2 C14 N1 -6.07(11) . . . . ?
P1 P2 C14 C15 170.59(11) . . . . ?
P1 C2 C3 C4 174.81(11) . . . . ?
P1 C2 C7 C6 -173.96(11) . . . . ?
P1 C8 C9 C10 176.56(10) . . . . ?
P1 C8 C13 C12 -172.67(10) . . . . ?
P2 P1 C2 C3 110.53(10) . . . . ?
P2 P1 C2 C7 -17.06(12) . . . . ?
P2 P1 C8 C9 -174.44(9) . . . . ?
P2 P1 C8 C13 59.95(10) . . . . ?
P2 P3 C19 C20 74.75(11) . . . . ?
P2 P3 C19 C24 -53.86(11) . . . . ?
P2 P3 C25 C26 -86.49(10) . . . . ?
P2 P3 C25 C30 152.83(9) . . . . ?
P2 C14 C15 C16 -178.79(12) . . . . ?
P3 P2 C14 N1 95.76(10) . . . . ?
P3 P2 C14 C15 -87.58(11) . . . . ?
P3 C19 C20 C21 169.16(12) . . . . ?
P3 C19 C24 C23 -172.16(10) . . . . ?
P3 C25 C26 C27 -176.31(10) . . . . ?
P3 C25 C30 C29 176.16(11) . . . . ?
N1 C14 C15 C16 -2.3(2) . . . . ?
C1 P1 C2 C3 -21.00(13) . . . . ?
C1 P1 C2 C7 -148.59(11) . . . . ?
C1 P1 C8 C9 -52.28(12) . . . . ?
C1 P1 C8 C13 -177.89(10) . . . . ?
C2 P1 C8 C9 68.03(12) . . . . ?
C2 P1 C8 C13 -57.58(11) . . . . ?
C2 C3 C4 C5 56.71(19) . . . . ?
C3 C2 C7 C6 57.11(17) . . . . ?
C3 C4 C5 C6 -56.60(19) . . . . ?
C4 C5 C6 C7 56.08(18) . . . . ?
C5 C6 C7 C2 -56.15(18) . . . . ?
C7 C2 C3 C4 -57.08(17) . . . . ?
C8 P1 C2 C3 -138.57(11) . . . . ?
C8 P1 C2 C7 93.84(11) . . . . ?
C8 C9 C10 C11 54.54(17) . . . . ?
C9 C8 C13 C12 59.75(15) . . . . ?
C9 C10 C11 C12 -54.56(17) . . . . ?
C10 C11 C12 C13 57.24(17) . . . . ?
C11 C12 C13 C8 -60.08(16) . . . . ?
C13 C8 C9 C10 -56.80(16) . . . . ?
C14 N1 C18 C17 1.1(2) . . . . ?
C14 C15 C16 C17 1.7(2) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 C17 C18 N1 -1.6(2) . . . . ?
C18 N1 C14 P2 177.39(11) . . . . ?
C18 N1 C14 C15 0.9(2) . . . . ?
C19 P3 C25 C26 169.80(10) . . . . ?
C19 P3 C25 C30 49.12(11) . . . . ?
C19 C20 C21 C22 55.54(19) . . . . ?
C20 C19 C24 C23 58.83(16) . . . . ?
C20 C21 C22 C23 -53.47(19) . . . . ?
C21 C22 C23 C24 54.05(18) . . . . ?
C22 C23 C24 C19 -56.64(18) . . . . ?
C24 C19 C20 C21 -58.43(17) . . . . ?
C25 P3 C19 C20 -177.88(11) . . . . ?
C25 P3 C19 C24 53.50(12) . . . . ?
C25 C26 C27 C28 56.08(18) . . . . ?
C26 C25 C30 C29 55.83(17) . . . . ?
C26 C27 C28 C29 -55.09(19) . . . . ?
C27 C28 C29 C30 54.98(18) . . . . ?
C28 C29 C30 C25 -55.98(17) . . . . ?
C30 C25 C26 C27 -55.83(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1950473'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N5 P S'
_chemical_formula_sum            'C17 H18 N5 P S'
_chemical_formula_weight         355.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H36 N10 P2 S2 '
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
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                   7.03718(11)
_cell_length_b                   13.3782(2)
_cell_length_c                   8.85308(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.7503(16)
_cell_angle_gamma                90
_cell_volume                     823.77(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1820
_cell_measurement_theta_min      5.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0117
0 0 -1 0.0117
-1 -8 -2 0.0240
-1 8 2 0.0330
3 6 0 0.0359
4 -2 -1 0.0607
-4 2 1 0.0607

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.023
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0004 0.9993 -0.1544 0.0508 0.0674
-0.0003 -0.0004 -0.9993 0.1544 -0.0508 -0.0674
-0.9975 -7.9994 -1.9969 -0.0704 -0.2335 -0.9927
-1.0015 7.9976 1.9977 0.1744 0.6051 0.7757
2.9965 6.0010 -0.0021 0.1673 -0.3192 0.8875
3.9983 -1.9962 -1.0005 -0.1615 -0.8735 0.1791
-3.9983 1.9962 1.0005 0.1615 0.8735 -0.1791

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.373
_diffrn_reflns_theta_min         5.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 115.00   0.50    1.50    --   42.75  38.00 120.00  190
  2  ω     98.00 177.00   0.50    6.00    --  111.00  30.00  60.00  158
  3  ω     87.00 160.00   0.50    6.00    --  111.00  30.00 -30.00  146
  4  ω    146.00 174.00   0.50    6.00    --  111.00 125.00-150.00   56
  5  ω     73.00 116.00   0.50    6.00    --  111.00 -45.00-150.00   86
  6  ω     70.00  98.00   0.50    1.50    --   42.75-125.00-180.00   56
  7  ω     31.00  59.00   0.50    6.00    --  111.00 -94.00   0.00   56
  8  ω     76.00 108.00   0.50    6.00    --  111.00 -94.00   0.00   64
  9  ω     86.00 111.00   0.50    6.00    --  111.00-125.00 120.00   50
 10  ω     58.00 106.00   0.50    6.00    --  111.00 -94.00 150.00   96
 11  ω     90.00 117.00   0.50    6.00    --  111.00 -45.00 120.00   54
 12  ω     65.00 125.00   0.50    6.00    --  111.00 -30.00 120.00  120
 13  ω     42.00  76.00   0.50    6.00    --  111.00-125.00 120.00   68
 14  ω     43.00  74.00   0.50    6.00    --  111.00 -45.00 120.00   62
 15  ω     12.00  73.00   0.50    1.50    --   42.75 -99.00 150.00  122
 16  ω      1.00  62.00   0.50    1.50    --   42.75 -99.00 -90.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0521447000
_diffrn_orient_matrix_UB_12      0.0538637000
_diffrn_orient_matrix_UB_13      -0.1544657000
_diffrn_orient_matrix_UB_21      -0.1859324000
_diffrn_orient_matrix_UB_22      0.0396757000
_diffrn_orient_matrix_UB_23      0.0508675000
_diffrn_orient_matrix_UB_31      0.1084643000
_diffrn_orient_matrix_UB_32      0.0937543000
_diffrn_orient_matrix_UB_33      0.0673553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1676
_reflns_number_total             1774
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53065(6) 0.2500 0.44727(5) 0.01823(13) Uani 1 2 d S T P . .
P1 P 0.98973(6) 0.2500 0.53534(5) 0.01393(12) Uani 1 2 d S T P . .
N1 N 0.7779(2) 0.2500 0.25781(16) 0.0136(3) Uani 1 2 d S T P . .
N2 N 0.95802(14) 0.35118(8) 0.64868(12) 0.0155(2) Uani 1 1 d . . . . .
N3 N 0.79757(15) 0.36435(8) 0.72062(12) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.7631(2) 0.2500 0.40324(19) 0.0138(3) Uani 1 2 d S T P . .
C2 C 0.5968(2) 0.2500 0.16914(19) 0.0130(3) Uani 1 2 d S T P . .
C3 C 0.4419(2) 0.2500 0.2533(2) 0.0144(3) Uani 1 2 d S T P . .
C4 C 0.2510(2) 0.2500 0.1799(2) 0.0168(3) Uani 1 2 d S T P . .
H4 H 0.1492 0.2500 0.2357 0.020 Uiso 1 2 calc RS T P . .
C5 C 0.2186(2) 0.2500 0.0217(2) 0.0174(3) Uani 1 2 d S T P . .
H5 H 0.0930 0.2500 -0.0296 0.021 Uiso 1 2 calc RS T P . .
C6 C 0.3725(3) 0.2500 -0.0624(2) 0.0169(3) Uani 1 2 d S T P . .
H6 H 0.3468 0.2500 -0.1686 0.020 Uiso 1 2 calc RS T P . .
C7 C 0.5615(2) 0.2500 0.0091(2) 0.0158(3) Uani 1 2 d S T P . .
H7 H 0.6624 0.2500 -0.0476 0.019 Uiso 1 2 calc RS T P . .
C8 C 1.07976(17) 0.43305(9) 0.67160(14) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.99755(18) 0.49780(10) 0.76072(15) 0.0195(3) Uani 1 1 d . . . . .
H9 H 1.0454 0.5596 0.7964 0.023 Uiso 1 1 calc R . . . .
C10 C 0.82393(18) 0.45220(9) 0.78857(14) 0.0169(3) Uani 1 1 d . . . . .
C11 C 1.26178(18) 0.44197(11) 0.60448(16) 0.0227(3) Uani 1 1 d . . . . .
H11A H 1.3550 0.3955 0.6541 0.034 Uiso 1 1 calc GR . . . .
H11B H 1.3110 0.5088 0.6192 0.034 Uiso 1 1 calc GR . . . .
H11C H 1.2361 0.4274 0.4972 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.6785(2) 0.49286(10) 0.87901(15) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.6065 0.5451 0.8221 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.7428 0.5192 0.9741 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.5927 0.4403 0.8990 0.032 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.7384(17) . ?
S1 C3 1.7355(18) . ?
P1 N2 1.7195(11) . ?
P1 N2 1.7196(11) 4_565 ?
P1 C1 1.8285(17) . ?
N1 C1 1.307(2) . ?
N1 C2 1.392(2) . ?
N2 N3 1.3894(14) . ?
N2 C8 1.3863(16) . ?
N3 C10 1.3205(16) . ?
C2 C3 1.411(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.401(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.3588(19) . ?
C8 C11 1.4965(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.4203(18) . ?
C10 C12 1.4948(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 S1 C1 89.27(8) . . ?
N2 P1 N2 103.84(7) . 4_565 ?
N2 P1 C1 101.26(5) . . ?
N2 P1 C1 101.26(5) 4_565 . ?
C1 N1 C2 110.61(14) . . ?
N3 N2 P1 123.64(8) . . ?
C8 N2 P1 125.11(9) . . ?
C8 N2 N3 111.10(10) . . ?
C10 N3 N2 104.72(10) . . ?
S1 C1 P1 127.99(10) . . ?
N1 C1 S1 116.07(12) . . ?
N1 C1 P1 115.94(12) . . ?
N1 C2 C3 114.65(15) . . ?
N1 C2 C7 125.22(15) . . ?
C7 C2 C3 120.13(15) . . ?
C2 C3 S1 109.40(12) . . ?
C4 C3 S1 129.39(13) . . ?
C4 C3 C2 121.21(16) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.95(16) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.96(16) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.52(16) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.23(16) . . ?
C6 C7 H7 120.9 . . ?
N2 C8 C11 123.51(12) . . ?
C9 C8 N2 106.28(11) . . ?
C9 C8 C11 130.20(12) . . ?
C8 C9 H9 126.9 . . ?
C8 C9 C10 106.29(11) . . ?
C10 C9 H9 126.9 . . ?
N3 C10 C9 111.60(11) . . ?
N3 C10 C12 120.51(11) . . ?
C9 C10 C12 127.88(12) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 C5 180.000(0) . . . . ?
P1 N2 N3 C10 -176.84(8) . . . . ?
P1 N2 C8 C9 176.59(9) . . . . ?
P1 N2 C8 C11 -2.65(17) . . . . ?
N1 C2 C3 S1 0.000(0) . . . . ?
N1 C2 C3 C4 180.000(0) . . . . ?
N1 C2 C7 C6 180.000(0) . . . . ?
N2 P1 N2 N3 -52.97(12) 4_565 . . . ?
N2 P1 N2 C8 131.96(9) 4_565 . . . ?
N2 P1 C1 S1 53.38(4) 4_565 . . . ?
N2 P1 C1 S1 -53.38(4) . . . . ?
N2 P1 C1 N1 -126.62(4) 4_565 . . . ?
N2 P1 C1 N1 126.62(4) . . . . ?
N2 N3 C10 C9 0.88(13) . . . . ?
N2 N3 C10 C12 179.93(10) . . . . ?
N2 C8 C9 C10 -0.41(13) . . . . ?
N3 N2 C8 C9 0.99(13) . . . . ?
N3 N2 C8 C11 -178.25(11) . . . . ?
C1 S1 C3 C2 0.000(0) . . . . ?
C1 S1 C3 C4 180.000(0) . . . . ?
C1 P1 N2 N3 51.75(10) . . . . ?
C1 P1 N2 C8 -123.32(10) . . . . ?
C1 N1 C2 C3 0.000(0) . . . . ?
C1 N1 C2 C7 180.000(0) . . . . ?
C2 N1 C1 S1 0.000(0) . . . . ?
C2 N1 C1 P1 180.0 . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 S1 C1 P1 180.000(0) . . . . ?
C3 S1 C1 N1 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C7 C2 C3 S1 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C8 N2 N3 C10 -1.16(13) . . . . ?
C8 C9 C10 N3 -0.31(14) . . . . ?
C8 C9 C10 C12 -179.27(12) . . . . ?
C11 C8 C9 C10 178.76(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_9c
_database_code_depnum_ccdc_archive 'CCDC 1950474'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H40 N P3'
_chemical_formula_sum            'C21 H40 N P3'
_chemical_formula_weight         399.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H80 N2 P6 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9088(3)
_cell_length_b                   11.2925(4)
_cell_length_c                   14.4882(6)
_cell_angle_alpha                73.202(3)
_cell_angle_beta                 86.167(3)
_cell_angle_gamma                72.923(3)
_cell_volume                     1183.90(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10447
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4860
_cell_measurement_theta_min      3.1640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0280
0 1 1 0.0530
0 -1 1 0.0740
0 1 -1 0.0740
-5 -2 -1 0.1865
1 1 0 0.1559

_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 -0.9998 -0.9990 -0.1278 0.0472 0.0811
-0.0007 0.9998 0.9990 0.1278 -0.0472 -0.0811
0.0010 -0.9980 1.0011 -0.0898 -0.1717 0.0789
-0.0010 0.9980 -1.0011 0.0898 0.1717 -0.0789
-4.9978 -2.0023 -1.0036 0.5457 0.1353 0.7963
0.9990 0.9996 0.0001 -0.0477 0.0322 -0.2071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.921
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -12.00   0.50    1.00    --  -38.50 -57.00-180.00  194
  2  ω    -65.00  32.00   0.50    1.00    --  -38.50  57.00 -30.00  194
  3  ω     20.00 115.00   0.50    1.00    --   42.75  38.00-150.00  190
  4  ω      1.00  83.00   0.50    1.00    --   42.75 -99.00 120.00  164
  5  ω     23.00  98.00   0.50    1.00    --   42.75-125.00 120.00  150
  6  ω    -30.00  65.00   0.50    1.00    --   42.75 -38.00  30.00  190
  7  ω     31.00 156.00   0.50    4.00    --  111.00 -15.00-120.00  250
  8  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00  60.00  158
  9  ω     94.00 178.00   0.50    4.00    --  111.00 125.00 120.00  168
 10  ω     87.00 178.00   0.50    4.00    --  111.00  45.00-120.00  182
 11  ω     87.00 178.00   0.50    4.00    --  111.00  45.00-150.00  182
 12  ω     37.00 142.00   0.50    4.00    --  111.00 -77.00  90.00  210
 13  ω     40.00 135.00   0.50    4.00    --  111.00 -45.00 -90.00  190
 14  ω     87.00 178.00   0.50    4.00    --  111.00  30.00 150.00  182
 15  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00 -60.00  158
 16  ω     39.00 121.00   0.50    4.00    --  111.00-125.00 120.00  164
 17  ω     39.00 121.00   0.50    4.00    --  111.00-125.00 -60.00  164
 18  ω     39.00 121.00   0.50    4.00    --  111.00-125.00  30.00  164
 19  ω     39.00 121.00   0.50    4.00    --  111.00-125.00 -90.00  164
 20  ω     83.00 175.00   0.50    4.00    --  111.00  61.00  60.00  184
 21  ω     75.00 121.00   0.50    4.00    --  111.00-125.00-180.00   92
 22  ω     41.00 135.00   0.50    4.00    --  111.00 -45.00  60.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1565605000
_diffrn_orient_matrix_UB_12      0.1087817000
_diffrn_orient_matrix_UB_13      0.0189253000
_diffrn_orient_matrix_UB_21      -0.0299919000
_diffrn_orient_matrix_UB_22      0.0621726000
_diffrn_orient_matrix_UB_23      -0.1094646000
_diffrn_orient_matrix_UB_31      -0.1270010000
_diffrn_orient_matrix_UB_32      -0.0802132000
_diffrn_orient_matrix_UB_33      -0.0009884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4861
_reflns_number_total             4930
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78403(3) 0.71487(2) 0.75251(2) 0.01403(7) Uani 1 1 d . . . . .
P2 P 0.72985(3) 0.52946(2) 0.76334(2) 0.01407(7) Uani 1 1 d . . . . .
P3 P 0.52635(3) 0.85693(3) 0.77111(2) 0.01688(7) Uani 1 1 d . . . . .
N1 N 0.69073(13) 0.86650(10) 0.56303(7) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.82588(14) 0.78996(10) 0.62406(8) 0.0172(2) Uani 1 1 d . . . . .
C2 C 1.00064(15) 0.76874(11) 0.59551(8) 0.0214(2) Uani 1 1 d . . . . .
H2 H 1.0922 0.7185 0.6396 0.026 Uiso 1 1 calc R . . . .
C3 C 1.03704(17) 0.82329(13) 0.50057(10) 0.0291(3) Uani 1 1 d . . . . .
H3 H 1.1533 0.8092 0.4800 0.035 Uiso 1 1 calc R . . . .
C4 C 0.89893(18) 0.89890(13) 0.43677(9) 0.0307(3) Uani 1 1 d . . . . .
H4 H 0.9200 0.9345 0.3722 0.037 Uiso 1 1 calc R . . . .
C5 C 0.72865(18) 0.92032(13) 0.47124(9) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.6359 0.9744 0.4291 0.038 Uiso 1 1 calc R . . . .
C6 C 0.66125(14) 0.52286(11) 0.64255(8) 0.0192(2) Uani 1 1 d . . . . .
C7 C 0.49419(15) 0.63702(13) 0.61053(8) 0.0255(2) Uani 1 1 d . . . . .
H7A H 0.4058 0.6297 0.6589 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.4496 0.6362 0.5508 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.5227 0.7165 0.6019 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.79778(16) 0.52517(12) 0.56246(8) 0.0234(2) Uani 1 1 d . . . . .
H8A H 0.8330 0.6027 0.5496 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.7466 0.5228 0.5050 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.8994 0.4515 0.5826 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.60393(17) 0.39877(13) 0.66156(9) 0.0284(3) Uani 1 1 d . . . . .
H9A H 0.7067 0.3251 0.6742 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.5411 0.4022 0.6060 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.5283 0.3918 0.7163 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.95874(14) 0.41496(10) 0.80256(8) 0.0188(2) Uani 1 1 d . . . . .
C11 C 1.11713(15) 0.44807(11) 0.74614(9) 0.0240(2) Uani 1 1 d . . . . .
H11A H 1.1025 0.4545 0.6795 0.036 Uiso 1 1 calc GR . . . .
H11B H 1.2237 0.3815 0.7718 0.036 Uiso 1 1 calc GR . . . .
H11C H 1.1247 0.5290 0.7518 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.97962(16) 0.41583(12) 0.90696(9) 0.0264(2) Uani 1 1 d . . . . .
H12A H 0.9749 0.5014 0.9080 0.040 Uiso 1 1 calc GR . . . .
H12B H 1.0914 0.3570 0.9333 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.8857 0.3896 0.9448 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.95981(17) 0.27800(11) 0.80407(10) 0.0295(3) Uani 1 1 d . . . . .
H13A H 0.8533 0.2610 0.8328 0.044 Uiso 1 1 calc GR . . . .
H13B H 1.0604 0.2162 0.8411 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.9664 0.2713 0.7393 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.41944(14) 0.76821(11) 0.88080(8) 0.0184(2) Uani 1 1 d . . . . .
C15 C 0.30974(15) 0.70045(12) 0.84123(9) 0.0243(2) Uani 1 1 d . . . . .
H15A H 0.2350 0.7619 0.7888 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.2380 0.6651 0.8915 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.3879 0.6322 0.8187 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.54092(16) 0.66894(11) 0.96275(8) 0.0222(2) Uani 1 1 d . . . . .
H16A H 0.6213 0.6035 0.9383 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.4709 0.6300 1.0122 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.6068 0.7111 0.9892 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.28692(17) 0.87005(12) 0.92147(9) 0.0265(3) Uani 1 1 d . . . . .
H17A H 0.3503 0.9078 0.9536 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.2118 0.8297 0.9665 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.2161 0.9362 0.8696 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.62840(16) 0.97078(11) 0.80936(9) 0.0237(2) Uani 1 1 d . . . . .
C19 C 0.75755(18) 1.01037(12) 0.73036(10) 0.0309(3) Uani 1 1 d . . . . .
H19A H 0.8584 0.9374 0.7320 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.7955 1.0786 0.7414 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.6993 1.0399 0.6684 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.72908(18) 0.91655(13) 0.90588(10) 0.0294(3) Uani 1 1 d . . . . .
H20A H 0.6478 0.9023 0.9573 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.7866 0.9770 0.9139 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.8161 0.8363 0.9071 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.48002(19) 1.09482(12) 0.80877(11) 0.0352(3) Uani 1 1 d . . . . .
H21A H 0.4180 1.1284 0.7477 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.5304 1.1579 0.8188 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.3991 1.0756 0.8594 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2181(4) . ?
P1 P3 2.2485(4) . ?
P1 C1 1.8608(11) . ?
P2 C6 1.8945(11) . ?
P2 C10 1.9000(11) . ?
P3 C14 1.9083(11) . ?
P3 C18 1.9215(12) . ?
N1 C1 1.3466(15) . ?
N1 C5 1.3471(16) . ?
C1 C2 1.3875(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.3841(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3812(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.3820(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.5358(16) . ?
C6 C8 1.5312(15) . ?
C6 C9 1.5422(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.5293(15) . ?
C10 C12 1.5355(16) . ?
C10 C13 1.5380(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.5417(15) . ?
C14 C16 1.5298(15) . ?
C14 C17 1.5393(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.5393(16) . ?
C18 C20 1.5272(18) . ?
C18 C21 1.5390(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P1 P3 107.642(14) . . ?
C1 P1 P2 108.33(4) . . ?
C1 P1 P3 99.70(3) . . ?
C6 P2 P1 111.75(4) . . ?
C6 P2 C10 111.25(5) . . ?
C10 P2 P1 99.16(4) . . ?
C14 P3 P1 105.86(4) . . ?
C14 P3 C18 108.48(5) . . ?
C18 P3 P1 96.29(4) . . ?
C1 N1 C5 118.15(10) . . ?
N1 C1 P1 120.57(8) . . ?
N1 C1 C2 121.89(10) . . ?
C2 C1 P1 117.48(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.15(11) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.32(11) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.34(11) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.06(12) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 P2 105.66(7) . . ?
C7 C6 C9 106.76(10) . . ?
C8 C6 P2 117.57(8) . . ?
C8 C6 C7 110.48(10) . . ?
C8 C6 C9 108.94(9) . . ?
C9 C6 P2 106.86(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 117.87(8) . . ?
C11 C10 C12 107.99(10) . . ?
C11 C10 C13 109.48(10) . . ?
C12 C10 P2 104.17(8) . . ?
C12 C10 C13 108.02(10) . . ?
C13 C10 P2 108.83(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P3 105.56(7) . . ?
C16 C14 P3 117.98(8) . . ?
C16 C14 C15 109.04(9) . . ?
C16 C14 C17 109.05(9) . . ?
C17 C14 P3 107.96(8) . . ?
C17 C14 C15 106.67(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P3 107.29(8) . . ?
C20 C18 P3 116.56(8) . . ?
C20 C18 C19 107.90(11) . . ?
C20 C18 C21 110.11(11) . . ?
C21 C18 P3 108.03(9) . . ?
C21 C18 C19 106.47(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C6 C7 -59.25(8) . . . . ?
P1 P2 C6 C8 64.56(9) . . . . ?
P1 P2 C6 C9 -172.70(7) . . . . ?
P1 C1 C2 C3 -179.84(9) . . . . ?
P2 P1 C1 N1 87.08(9) . . . . ?
P2 P1 C1 C2 -95.81(9) . . . . ?
P3 P1 C1 N1 -25.28(10) . . . . ?
P3 P1 C1 C2 151.82(8) . . . . ?
N1 C1 C2 C3 -2.78(18) . . . . ?
C1 N1 C5 C4 1.1(2) . . . . ?
C1 C2 C3 C4 0.84(19) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
C3 C4 C5 N1 -2.9(2) . . . . ?
C5 N1 C1 P1 178.80(10) . . . . ?
C5 N1 C1 C2 1.82(18) . . . . ?
C10 P2 C6 C7 -169.06(7) . . . . ?
C10 P2 C6 C8 -45.26(10) . . . . ?
C10 P2 C6 C9 77.49(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.613
####################################################################### 
# 
# 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_9aAgOTf
_database_code_depnum_ccdc_archive 'CCDC 1950476'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Ag2 N2 P6, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C64 H102 Ag2 F6 N4 O6 P6 S2'
_chemical_formula_weight         1603.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H204 Ag4 F12 N44 O12 S16 P1 '
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1473(3)
_cell_length_b                   15.0565(4)
_cell_length_c                   20.4248(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.677(3)
_cell_angle_gamma                90
_cell_volume                     3644.55(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10176
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      74.2530
_cell_measurement_theta_min      3.6770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.637
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 9 0.0121
-8 0 1 0.0402
8 0 -1 0.0402
0 -9 4 0.0109
0 9 -4 0.0109
-1 -6 -9 0.0121

_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9992 5.9950 9.0200 -0.5190 -0.6717 -0.4455
-8.0049 -0.0015 1.0043 0.8989 -0.4606 0.1811
8.0049 0.0015 -1.0043 -0.8989 0.4606 -0.1811
-0.0071 -8.9962 3.9821 -0.2157 0.0485 0.9453
0.0071 8.9962 -3.9821 0.2157 -0.0485 -0.9453
-0.9992 -5.9950 -9.0200 0.5190 0.6717 0.4455

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23315
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  32.00   0.50    5.00    --  -38.50  57.00 -30.00  194
  2  ω    -56.00  34.00   0.50    5.00    --  -38.50  38.00 120.00  180
  3  ω   -109.00 -15.00   0.50    5.00    --  -38.50 -57.00-180.00  188
  4  ω      4.00  59.00   0.50    5.00    --   42.50 -99.00  30.00  110
  5  ω     26.00  93.00   0.50    5.00    --   42.50-125.00 150.00  134
  6  ω     45.00  84.00   0.50   20.00    --  111.00 -94.00 -30.00   78
  7  ω     90.00 121.00   0.50   20.00    --  111.00-125.00 -30.00   62
  8  ω     47.00  97.00   0.50   20.00    --  111.00 -45.00 -60.00  100
  9  ω     44.00 135.00   0.50   20.00    --  111.00 -30.00  60.00  182
 10  ω     41.00 133.00   0.50   20.00    --  111.00 -61.00-150.00  184
 11  ω    114.00 177.00   0.50   20.00    --  111.00  30.00 -90.00  126
 12  ω     45.00  79.00   0.50   20.00    --  111.00 -77.00-180.00   68
 13  ω     90.00 117.00   0.50   20.00    --  111.00 -77.00-180.00   54
 14  ω     60.00 121.00   0.50   20.00    --  111.00-125.00-120.00  122
 15  ω     39.00  73.00   0.50   20.00    --  111.00-125.00 -30.00   68
 16  ω    100.00 174.00   0.50   20.00    --  111.00  30.00 -30.00  148
 17  ω     87.00 120.00   0.50   20.00    --  111.00-125.00  90.00   66
 18  ω     59.00  84.00   0.50   20.00    --  111.00-125.00 120.00   50
 19  ω     47.00  74.00   0.50   20.00    --  111.00-125.00  90.00   54
 20  ω     45.00  78.00   0.50   20.00    --  111.00 -30.00 150.00   66
 21  ω     87.00 123.00   0.50   20.00    --  111.00 -30.00 150.00   72
 22  ω     62.00  94.00   0.50   20.00    --  111.00 -94.00   0.00   64
 23  ω     43.00  43.50   0.50   20.00    --  111.00 -15.00   0.00    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1181585000
_diffrn_orient_matrix_UB_12      0.0033961000
_diffrn_orient_matrix_UB_13      -0.0467044000
_diffrn_orient_matrix_UB_21      0.0501436000
_diffrn_orient_matrix_UB_22      -0.0315608000
_diffrn_orient_matrix_UB_23      -0.0590416000
_diffrn_orient_matrix_UB_31      -0.0204090000
_diffrn_orient_matrix_UB_32      -0.0972958000
_diffrn_orient_matrix_UB_33      0.0175383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6108
_reflns_number_total             7033
_reflns_odcompleteness_completeness 98.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+1.5538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18(H18), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.58878(2) 0.45433(2) 0.47613(2) 0.02273(8) Uani 1 1 d . . . . .
P1 P 0.59980(6) 0.56581(5) 0.39508(4) 0.02012(16) Uani 1 1 d . . . . .
P2 P 0.50091(6) 0.68993(5) 0.39983(4) 0.02110(16) Uani 1 1 d . . . . .
P3 P 0.49471(6) 0.68953(5) 0.50724(4) 0.02104(16) Uani 1 1 d . . . . .
N1 N 0.3259(2) 0.56990(17) 0.40744(14) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.7434(2) 0.60042(19) 0.38812(16) 0.0221(6) Uani 1 1 d . . . . .
H1 H 0.7638 0.5615 0.3542 0.026 Uiso 1 1 calc R . . . .
C2 C 0.8301(3) 0.5818(2) 0.45361(17) 0.0252(6) Uani 1 1 d . . . . .
H2A H 0.8135 0.6187 0.4892 0.030 Uiso 1 1 calc R . . . .
H2B H 0.8245 0.5202 0.4663 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9506(3) 0.6008(2) 0.44580(19) 0.0298(7) Uani 1 1 d . . . . .
H3A H 1.0026 0.5933 0.4888 0.036 Uiso 1 1 calc R . . . .
H3B H 0.9708 0.5584 0.4147 0.036 Uiso 1 1 calc R . . . .
C4 C 0.9619(3) 0.6950(2) 0.42006(19) 0.0328(8) Uani 1 1 d . . . . .
H4A H 0.9510 0.7375 0.4538 0.039 Uiso 1 1 calc R . . . .
H4B H 1.0373 0.7032 0.4125 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8754(3) 0.7122(2) 0.35493(19) 0.0313(7) Uani 1 1 d . . . . .
H5A H 0.8907 0.6734 0.3200 0.038 Uiso 1 1 calc R . . . .
H5B H 0.8822 0.7731 0.3409 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7553(3) 0.6958(2) 0.36390(19) 0.0286(7) Uani 1 1 d . . . . .
H6A H 0.7022 0.7054 0.3215 0.034 Uiso 1 1 calc R . . . .
H6B H 0.7379 0.7375 0.3964 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5272(3) 0.5249(2) 0.31069(16) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.4476 0.5175 0.3119 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5711(3) 0.4323(2) 0.29708(19) 0.0301(7) Uani 1 1 d . . . . .
H8A H 0.6490 0.4366 0.2929 0.036 Uiso 1 1 calc R . . . .
H8B H 0.5682 0.3929 0.3342 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4981(3) 0.3949(2) 0.2321(2) 0.0377(8) Uani 1 1 d . . . . .
H9A H 0.5278 0.3376 0.2226 0.045 Uiso 1 1 calc R . . . .
H9B H 0.4218 0.3859 0.2381 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4955(4) 0.4571(3) 0.1728(2) 0.0447(10) Uani 1 1 d . . . . .
H10A H 0.4445 0.4333 0.1334 0.054 Uiso 1 1 calc R . . . .
H10B H 0.5703 0.4603 0.1634 0.054 Uiso 1 1 calc R . . . .
C11 C 0.4569(4) 0.5503(3) 0.1871(2) 0.0434(9) Uani 1 1 d . . . . .
H11A H 0.3788 0.5483 0.1908 0.052 Uiso 1 1 calc R . . . .
H11B H 0.4619 0.5893 0.1500 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5301(3) 0.5875(2) 0.25222(18) 0.0328(7) Uani 1 1 d . . . . .
H12A H 0.6073 0.5942 0.2472 0.039 Uiso 1 1 calc R . . . .
H12B H 0.5023 0.6455 0.2614 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3586(2) 0.63792(19) 0.37263(16) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.2892(3) 0.6724(2) 0.31561(18) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.3141 0.7191 0.2928 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1818(3) 0.6371(2) 0.2924(2) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.1336 0.6601 0.2544 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1490(3) 0.5669(2) 0.3271(2) 0.0348(8) Uani 1 1 d . . . . .
H16 H 0.0780 0.5415 0.3129 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2229(3) 0.5351(2) 0.38343(18) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.2004 0.4870 0.4059 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3993(3) 0.7843(2) 0.51430(17) 0.0259(6) Uani 1 1 d . . . . .
H18 H 0.4301 0.8133 0.5574 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2817(3) 0.7492(2) 0.51768(19) 0.0304(7) Uani 1 1 d . . . . .
H19A H 0.2488 0.7186 0.4762 0.037 Uiso 1 1 calc R . . . .
H19B H 0.2889 0.7068 0.5541 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2042(3) 0.8248(2) 0.5286(2) 0.0355(8) Uani 1 1 d . . . . .
H20A H 0.1299 0.8013 0.5288 0.043 Uiso 1 1 calc R . . . .
H20B H 0.2337 0.8519 0.5720 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1943(3) 0.8950(3) 0.4741(2) 0.0407(9) Uani 1 1 d . . . . .
H21A H 0.1466 0.9431 0.4830 0.049 Uiso 1 1 calc R . . . .
H21B H 0.1594 0.8691 0.4310 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3104(3) 0.9312(2) 0.4714(2) 0.0391(9) Uani 1 1 d . . . . .
H22A H 0.3425 0.9614 0.5132 0.047 Uiso 1 1 calc R . . . .
H22B H 0.3030 0.9741 0.4352 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3896(3) 0.8559(2) 0.4601(2) 0.0323(7) Uani 1 1 d . . . . .
H23A H 0.3611 0.8295 0.4164 0.039 Uiso 1 1 calc R . . . .
H23B H 0.4639 0.8802 0.4607 0.039 Uiso 1 1 calc R . . . .
C24 C 0.6371(3) 0.7206(2) 0.55471(17) 0.0248(6) Uani 1 1 d . . . . .
H24 H 0.6899 0.6769 0.5436 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6404(3) 0.7108(2) 0.62996(18) 0.0314(7) Uani 1 1 d . . . . .
H25A H 0.5859 0.7509 0.6424 0.038 Uiso 1 1 calc R . . . .
H25B H 0.6197 0.6506 0.6392 0.038 Uiso 1 1 calc R . . . .
C26 C 0.7584(3) 0.7318(3) 0.6718(2) 0.0377(8) Uani 1 1 d . . . . .
H26A H 0.7567 0.7298 0.7191 0.045 Uiso 1 1 calc R . . . .
H26B H 0.8107 0.6866 0.6637 0.045 Uiso 1 1 calc R . . . .
C27 C 0.8004(3) 0.8227(3) 0.6553(2) 0.0432(10) Uani 1 1 d . . . . .
H27A H 0.8771 0.8315 0.6805 0.052 Uiso 1 1 calc R . . . .
H27B H 0.7535 0.8686 0.6684 0.052 Uiso 1 1 calc R . . . .
C28 C 0.7970(3) 0.8304(2) 0.5804(2) 0.0362(8) Uani 1 1 d . . . . .
H28A H 0.8494 0.7880 0.5683 0.043 Uiso 1 1 calc R . . . .
H28B H 0.8209 0.8895 0.5707 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6786(3) 0.8127(2) 0.5382(2) 0.0309(7) Uani 1 1 d . . . . .
H29A H 0.6798 0.8156 0.4909 0.037 Uiso 1 1 calc R . . . .
H29B H 0.6271 0.8580 0.5473 0.037 Uiso 1 1 calc R . . . .
S1 S 0.07757(7) 0.64969(6) 0.65118(5) 0.03352(19) Uani 1 1 d . . . . .
F1 F 0.0265(2) 0.63062(18) 0.76945(14) 0.0525(6) Uani 1 1 d . . . . .
F2 F 0.20585(19) 0.63844(15) 0.77363(12) 0.0440(5) Uani 1 1 d . . . . .
F3 F 0.11419(19) 0.51820(14) 0.73936(13) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.0756(2) 0.74395(17) 0.65997(15) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.1701(2) 0.61616(18) 0.62496(14) 0.0386(6) Uani 1 1 d . . . . .
O3 O -0.0300(2) 0.61061(17) 0.62253(14) 0.0380(6) Uani 1 1 d . . . . .
C30 C 0.1085(3) 0.6059(2) 0.73875(17) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.2006(6) 0.4246(3) 0.0943(4) 0.107(2) Uani 1 1 d . . . . .
C31 C 0.0586(5) 0.5313(3) 0.1281(3) 0.0650(14) Uani 1 1 d . . . . .
H31A H -0.0044 0.5392 0.0910 0.097 Uiso 1 1 calc GR . . . .
H31B H 0.0946 0.5875 0.1403 0.097 Uiso 1 1 calc GR . . . .
H31C H 0.0327 0.5074 0.1656 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.1376(4) 0.4712(3) 0.1095(3) 0.0559(12) 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
Ag1 Ag1 2.9013(4) 3_666 ?
Ag1 P1 2.3818(8) . ?
Ag1 P3 2.4468(7) 3_666 ?
Ag1 N1 2.404(3) 3_666 ?
P1 P2 2.2352(10) . ?
P1 C1 1.855(3) . ?
P1 C7 1.860(3) . ?
P2 P3 2.2117(11) . ?
P2 C13 1.868(3) . ?
P3 Ag1 2.4468(7) 3_666 ?
P3 C18 1.865(3) . ?
P3 C24 1.848(3) . ?
N1 Ag1 2.404(3) 3_666 ?
N1 C13 1.355(4) . ?
N1 C17 1.346(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.536(4) . ?
C1 C6 1.537(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.533(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.529(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.530(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.540(4) . ?
C7 C12 1.527(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.526(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.528(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.538(4) . ?
C18 C23 1.531(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.525(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.524(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.536(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.536(5) . ?
C24 C29 1.537(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.532(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.525(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.530(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
S1 O1 1.431(3) . ?
S1 O2 1.438(3) . ?
S1 O3 1.435(3) . ?
S1 C30 1.865(4) . ?
F1 C30 1.341(4) . ?
F2 C30 1.332(4) . ?
F3 C30 1.322(4) . ?
N2 C32 1.131(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.429(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 Ag1 93.38(2) . 3_666 ?
P1 Ag1 P3 143.96(3) . 3_666 ?
P1 Ag1 N1 135.77(6) . 3_666 ?
P3 Ag1 Ag1 90.67(2) 3_666 3_666 ?
N1 Ag1 Ag1 86.01(6) 3_666 3_666 ?
N1 Ag1 P3 80.23(6) 3_666 3_666 ?
P2 P1 Ag1 116.51(4) . . ?
C1 P1 Ag1 116.64(10) . . ?
C1 P1 P2 106.96(10) . . ?
C1 P1 C7 106.52(14) . . ?
C7 P1 Ag1 108.87(10) . . ?
C7 P1 P2 99.60(10) . . ?
P3 P2 P1 100.16(4) . . ?
C13 P2 P1 96.19(9) . . ?
C13 P2 P3 93.62(11) . . ?
P2 P3 Ag1 104.21(3) . 3_666 ?
C18 P3 Ag1 112.54(10) . 3_666 ?
C18 P3 P2 103.40(11) . . ?
C24 P3 Ag1 121.35(10) . 3_666 ?
C24 P3 P2 106.74(11) . . ?
C24 P3 C18 106.97(15) . . ?
C13 N1 Ag1 121.4(2) . 3_666 ?
C17 N1 Ag1 117.8(2) . 3_666 ?
C17 N1 C13 117.4(3) . . ?
P1 C1 H1 105.9 . . ?
C2 C1 P1 111.0(2) . . ?
C2 C1 H1 105.9 . . ?
C2 C1 C6 110.8(3) . . ?
C6 C1 P1 116.4(2) . . ?
C6 C1 H1 105.9 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.3(3) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.6(3) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.2(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 C1 110.4(3) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 106.5 . . ?
C8 C7 P1 110.8(2) . . ?
C8 C7 H7 106.5 . . ?
C12 C7 P1 115.7(2) . . ?
C12 C7 H7 106.5 . . ?
C12 C7 C8 110.4(3) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.4(3) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.5(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C7 C12 C11 110.2(3) . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 P2 121.3(2) . . ?
N1 C13 C14 122.2(3) . . ?
C14 C13 P2 116.5(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
N1 C17 C16 123.4(3) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
P3 C18 H18 106.8 . . ?
C19 C18 P3 109.8(2) . . ?
C19 C18 H18 106.8 . . ?
C23 C18 P3 115.7(2) . . ?
C23 C18 H18 106.8 . . ?
C23 C18 C19 110.5(3) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.0(3) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.3(3) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.5(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.9(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C18 C23 C22 111.2(3) . . ?
C18 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
P3 C24 H24 107.0 . . ?
C25 C24 P3 108.4(2) . . ?
C25 C24 H24 107.0 . . ?
C25 C24 C29 111.6(3) . . ?
C29 C24 P3 115.3(2) . . ?
C29 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.8(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.2(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.5(3) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C24 C29 H29A 109.6 . . ?
C24 C29 H29B 109.6 . . ?
C28 C29 C24 110.2(3) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O1 S1 O2 115.52(17) . . ?
O1 S1 O3 114.76(17) . . ?
O1 S1 C30 103.62(16) . . ?
O2 S1 C30 102.91(16) . . ?
O3 S1 O2 114.82(17) . . ?
O3 S1 C30 102.71(16) . . ?
F1 C30 S1 109.6(2) . . ?
F2 C30 S1 110.6(2) . . ?
F2 C30 F1 108.1(3) . . ?
F3 C30 S1 111.2(2) . . ?
F3 C30 F1 108.4(3) . . ?
F3 C30 F2 108.9(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N2 C32 C31 179.0(6) . . ?

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
Ag1 P1 C1 C2 -24.0(2) . . . . ?
Ag1 P1 C1 C6 -152.0(2) . . . . ?
Ag1 P1 C7 C8 -51.3(2) . . . . ?
Ag1 P1 C7 C12 -177.9(2) . . . . ?
Ag1 P3 C18 C19 -9.2(3) 3_666 . . . ?
Ag1 P3 C18 C23 -135.1(2) 3_666 . . . ?
Ag1 P3 C24 C25 -54.7(2) 3_666 . . . ?
Ag1 P3 C24 C29 179.3(2) 3_666 . . . ?
Ag1 N1 C13 P2 23.0(3) 3_666 . . . ?
Ag1 N1 C13 C14 -157.0(2) 3_666 . . . ?
Ag1 N1 C17 C16 157.1(3) 3_666 . . . ?
P1 P2 C13 N1 58.6(2) . . . . ?
P1 P2 C13 C14 -121.5(2) . . . . ?
P1 C1 C2 C3 173.9(2) . . . . ?
P1 C1 C6 C5 -175.2(2) . . . . ?
P1 C7 C8 C9 171.7(2) . . . . ?
P1 C7 C12 C11 -174.0(3) . . . . ?
P2 P1 C1 C2 108.45(19) . . . . ?
P2 P1 C1 C6 -19.6(3) . . . . ?
P2 P1 C7 C8 -173.8(2) . . . . ?
P2 P1 C7 C12 59.7(2) . . . . ?
P2 P3 C18 C19 102.7(2) . . . . ?
P2 P3 C18 C23 -23.2(3) . . . . ?
P2 P3 C24 C25 -173.61(19) . . . . ?
P2 P3 C24 C29 60.4(3) . . . . ?
P2 C13 C14 C15 -179.9(3) . . . . ?
P3 P2 C13 N1 -42.1(2) . . . . ?
P3 P2 C13 C14 137.9(2) . . . . ?
P3 C18 C19 C20 175.8(3) . . . . ?
P3 C18 C23 C22 -179.2(3) . . . . ?
P3 C24 C25 C26 177.4(2) . . . . ?
P3 C24 C29 C28 -179.8(2) . . . . ?
N1 C13 C14 C15 0.0(5) . . . . ?
C1 P1 C7 C8 75.2(2) . . . . ?
C1 P1 C7 C12 -51.4(3) . . . . ?
C1 C2 C3 C4 54.2(4) . . . . ?
C2 C1 C6 C5 56.7(4) . . . . ?
C2 C3 C4 C5 -54.7(4) . . . . ?
C3 C4 C5 C6 56.5(4) . . . . ?
C4 C5 C6 C1 -57.5(4) . . . . ?
C6 C1 C2 C3 -55.2(3) . . . . ?
C7 P1 C1 C2 -145.7(2) . . . . ?
C7 P1 C1 C6 86.2(3) . . . . ?
C7 C8 C9 C10 56.6(4) . . . . ?
C8 C7 C12 C11 59.3(4) . . . . ?
C8 C9 C10 C11 -55.1(5) . . . . ?
C9 C10 C11 C12 54.7(5) . . . . ?
C10 C11 C12 C7 -56.8(4) . . . . ?
C12 C7 C8 C9 -58.8(4) . . . . ?
C13 N1 C17 C16 -2.2(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 N1 1.3(6) . . . . ?
C17 N1 C13 P2 -178.5(2) . . . . ?
C17 N1 C13 C14 1.5(4) . . . . ?
C18 P3 C24 C25 76.2(2) . . . . ?
C18 P3 C24 C29 -49.7(3) . . . . ?
C18 C19 C20 C21 56.8(4) . . . . ?
C19 C18 C23 C22 55.2(4) . . . . ?
C19 C20 C21 C22 -57.4(4) . . . . ?
C20 C21 C22 C23 56.9(5) . . . . ?
C21 C22 C23 C18 -56.4(4) . . . . ?
C23 C18 C19 C20 -55.4(4) . . . . ?
C24 P3 C18 C19 -144.9(2) . . . . ?
C24 P3 C18 C23 89.2(3) . . . . ?
C24 C25 C26 C27 54.2(4) . . . . ?
C25 C24 C29 C28 55.9(4) . . . . ?
C25 C26 C27 C28 -55.2(4) . . . . ?
C26 C27 C28 C29 56.5(4) . . . . ?
C27 C28 C29 C24 -56.9(4) . . . . ?
C29 C24 C25 C26 -54.5(4) . . . . ?
O1 S1 C30 F1 60.7(3) . . . . ?
O1 S1 C30 F2 -58.4(3) . . . . ?
O1 S1 C30 F3 -179.5(2) . . . . ?
O2 S1 C30 F1 -178.6(2) . . . . ?
O2 S1 C30 F2 62.3(3) . . . . ?
O2 S1 C30 F3 -58.8(2) . . . . ?
O3 S1 C30 F1 -59.0(3) . . . . ?
O3 S1 C30 F2 -178.2(2) . . . . ?
O3 S1 C30 F3 60.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.513
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_9aCuOTf
_database_code_depnum_ccdc_archive 'CCDC 1950472'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Cu2 N2 P6, 2(C F3 O3 S), 4(C H2 Cl2)'
_chemical_formula_sum            'C64 H104 Cl8 Cu2 F6 N2 O6 P6 S2'
_chemical_formula_weight         1772.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H96 Cl8 Cu2 F6 N2 O6 P6 S2 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3686(3)
_cell_length_b                   13.7415(3)
_cell_length_c                   13.9572(3)
_cell_angle_alpha                113.879(2)
_cell_angle_beta                 109.229(2)
_cell_angle_gamma                93.1122(18)
_cell_volume                     1999.20(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12945
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1470
_cell_measurement_theta_min      3.6130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0235
0 1 0 0.0235
0 1 -1 0.0891
0 -1 1 0.0891
0 0 -1 0.0891
0 0 1 0.0891
1 0 -1 0.0944
-1 0 1 0.0944
-1 -1 1 0.0830
1 1 -1 0.0830
5 1 1 0.1463
5 -4 2 0.1550
-6 5 -2 0.1651
-7 0 -2 0.1594

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 -0.0000 0.0186 0.1241 -0.0054
-0.0000 1.0000 0.0000 -0.0186 -0.1241 0.0054
0.0000 1.0000 -1.0000 -0.0774 -0.0602 -0.0924
-0.0000 -1.0000 1.0000 0.0774 0.0602 0.0924
0.0000 0.0000 -1.0000 -0.0588 0.0639 -0.0978
-0.0000 -0.0000 1.0000 0.0588 -0.0639 0.0978
1.0000 0.0000 -1.0000 -0.1381 0.0508 0.0109
-1.0000 -0.0000 1.0000 0.1381 -0.0508 -0.0109
-1.0000 -1.0000 1.0000 0.1567 0.0733 -0.0163
1.0000 1.0000 -1.0000 -0.1567 -0.0733 0.0163
5.0000 1.0000 1.0000 -0.3561 -0.2536 0.6465
5.0000 -4.0000 2.0000 -0.2043 0.3030 0.7173
-6.0000 5.0000 -2.0000 0.2650 -0.4140 -0.8206
-7.0000 -0.0000 -2.0000 0.4372 0.2196 -0.9562

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.510
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   4.00   0.50    0.75    --   42.75 -38.00 -30.00   54
  2  ω     40.00  65.00   0.50    0.75    --   42.75 -38.00 -30.00   50
  3  ω      1.00  35.00   0.50    0.75    --   42.75 -99.00-150.00   68
  4  ω     38.00  98.00   0.50    0.75    --   42.75-125.00-180.00  120
  5  ω     44.00  73.00   0.50    3.00    --  111.00 -94.00 -90.00   58
  6  ω     84.00 109.00   0.50    3.00    --  111.00 -94.00 -90.00   50
  7  ω     80.00 118.00   0.50    3.00    --  111.00-125.00-120.00   76
  8  ω    104.00 132.00   0.50    3.00    --  111.00 -77.00-180.00   56
  9  ω     78.00 155.00   0.50    3.00    --  111.00 -15.00-150.00  154
 10  ω    127.00 156.00   0.50    3.00    --  111.00 -15.00 -30.00   58
 11  ω    116.00 141.00   0.50    3.00    --  111.00 -77.00  60.00   50
 12  ω     96.00 121.00   0.50    3.00    --  111.00-125.00 120.00   50
 13  ω     75.00 121.00   0.50    3.00    --  111.00-125.00  30.00   92
 14  ω     65.00  96.00   0.50    3.00    --  111.00 -77.00  60.00   62
 15  ω     62.00  88.00   0.50    3.00    --  111.00 -94.00  60.00   52
 16  ω     52.00  79.00   0.50    3.00    --  111.00 -94.00 -30.00   54
 17  ω     40.00 131.00   0.50    3.00    --  111.00 -45.00   0.00  182
 18  ω     73.00 114.00   0.50    3.00    --  111.00-125.00-150.00   82
 19  ω     50.00 104.00   0.50    3.00    --  111.00-125.00-180.00  108
 20  ω     52.00 104.00   0.50    3.00    --  111.00 -94.00-120.00  104
 21  ω     41.00 130.00   0.50    3.00    --  111.00 -45.00-120.00  178
 22  ω     41.00 105.00   0.50    3.00    --  111.00 -94.00  30.00  128
 23  ω     47.00  74.00   0.50    3.00    --  111.00-125.00 120.00   54
 24  ω     41.00 133.00   0.50    3.00    --  111.00 -45.00 120.00  184
 25  ω     31.00  75.00   0.50    3.00    --  111.00 -15.00 -30.00   88
 26  ω     31.00  70.00   0.50    3.00    --  111.00 -15.00-150.00   78
 27  ω    133.00 165.00   0.50    3.00    --  111.00  77.00-120.00   64
 28  ω     33.00 155.00   0.50    3.00    --  111.00 -15.00  90.00  244
 29  ω     21.00 113.00   0.50    0.75    --   42.75  38.00 150.00  184
 30  ω    -62.00  32.00   0.50    0.75    --  -38.50  57.00  30.00  188
 31  ω   -108.00 -14.00   0.50    0.75    --  -38.50 -57.00-120.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0792652000
_diffrn_orient_matrix_UB_12      -0.0185931000
_diffrn_orient_matrix_UB_13      0.0588230000
_diffrn_orient_matrix_UB_21      -0.0131187000
_diffrn_orient_matrix_UB_22      -0.1241046000
_diffrn_orient_matrix_UB_23      -0.0638986000
_diffrn_orient_matrix_UB_31      0.1086671000
_diffrn_orient_matrix_UB_32      0.0053986000
_diffrn_orient_matrix_UB_33      0.0977740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7795
_reflns_number_total             8310
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.1409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H20C)=Sof(H20D)=
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(H23C)=
 Sof(H23D)=1-FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H20A)=Sof(H20B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H23A)=
 Sof(H23B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18A(H18A), C18B(H18B), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19A(H19A,H19B),
 C19B(H19C,H19D), C20(H20C,H20D), C20(H20A,H20B), C21A(H21A,H21B), C21B(H21C,
 H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58374(2) 0.02003(2) 0.45801(2) 0.01864(7) Uani 1 1 d . . . . .
P1 P 0.49810(4) 0.15156(3) 0.42431(3) 0.01818(9) Uani 1 1 d . . . . .
P2 P 0.53086(4) 0.26603(3) 0.60211(3) 0.01841(9) Uani 1 1 d . . . . .
P3 P 0.42927(4) 0.15669(3) 0.64009(3) 0.01775(9) Uani 1 1 d . . . . .
N1 N 0.69946(13) 0.13665(12) 0.61282(12) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.33975(15) 0.13380(14) 0.34536(14) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.2981 0.1054 0.3806 0.026 Uiso 1 1 calc R . . . .
C2 C 0.30313(17) 0.04578(16) 0.22225(15) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.3434 0.0702 0.1843 0.033 Uiso 1 1 calc R . . . .
H2B H 0.3260 -0.0206 0.2222 0.033 Uiso 1 1 calc R . . . .
C3 C 0.17029(17) 0.02229(16) 0.15761(16) 0.0297(4) Uani 1 1 d . . . . .
H3A H 0.1501 -0.0296 0.0790 0.036 Uiso 1 1 calc R . . . .
H3B H 0.1304 -0.0103 0.1903 0.036 Uiso 1 1 calc R . . . .
C4 C 0.12828(17) 0.12568(17) 0.16217(17) 0.0315(4) Uani 1 1 d . . . . .
H4A H 0.0435 0.1086 0.1250 0.038 Uiso 1 1 calc R . . . .
H4B H 0.1607 0.1536 0.1215 0.038 Uiso 1 1 calc R . . . .
C5 C 0.16533(18) 0.21281(18) 0.28439(17) 0.0341(4) Uani 1 1 d . . . . .
H5A H 0.1261 0.1880 0.3228 0.041 Uiso 1 1 calc R . . . .
H5B H 0.1415 0.2790 0.2846 0.041 Uiso 1 1 calc R . . . .
C6 C 0.29836(17) 0.23744(15) 0.34842(15) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.3376 0.2685 0.3142 0.032 Uiso 1 1 calc R . . . .
H6B H 0.3192 0.2906 0.4266 0.032 Uiso 1 1 calc R . . . .
C7 C 0.57932(15) 0.23333(14) 0.38023(14) 0.0218(3) Uani 1 1 d . . . . .
H7 H 0.5326 0.2127 0.3003 0.026 Uiso 1 1 calc R . . . .
C8 C 0.59848(18) 0.35766(15) 0.44457(17) 0.0285(4) Uani 1 1 d . . . . .
H8A H 0.5235 0.3777 0.4392 0.034 Uiso 1 1 calc R . . . .
H8B H 0.6463 0.3819 0.5242 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6593(2) 0.41406(16) 0.39511(19) 0.0350(4) Uani 1 1 d . . . . .
H9A H 0.6082 0.3947 0.3175 0.042 Uiso 1 1 calc R . . . .
H9B H 0.6735 0.4925 0.4388 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7754(2) 0.38099(17) 0.39709(18) 0.0347(4) Uani 1 1 d . . . . .
H10A H 0.8089 0.4137 0.3604 0.042 Uiso 1 1 calc R . . . .
H10B H 0.8299 0.4082 0.4752 0.042 Uiso 1 1 calc R . . . .
C11 C 0.75855(19) 0.25770(17) 0.33660(18) 0.0329(4) Uani 1 1 d . . . . .
H11A H 0.8344 0.2390 0.3439 0.039 Uiso 1 1 calc R . . . .
H11B H 0.7119 0.2316 0.2565 0.039 Uiso 1 1 calc R . . . .
C12 C 0.69782(17) 0.20128(16) 0.38545(17) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.7478 0.2218 0.4637 0.033 Uiso 1 1 calc R . . . .
H12B H 0.6850 0.1229 0.3427 0.033 Uiso 1 1 calc R . . . .
C13 C 0.80630(15) 0.12185(15) 0.66190(15) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.8229 0.0538 0.6287 0.028 Uiso 1 1 calc R . . . .
C14 C 0.89306(16) 0.20249(16) 0.75930(16) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.9655 0.1883 0.7912 0.032 Uiso 1 1 calc R . . . .
C15 C 0.86987(16) 0.30454(15) 0.80826(15) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.9265 0.3605 0.8734 0.032 Uiso 1 1 calc R . . . .
C16 C 0.75996(16) 0.32178(14) 0.75792(15) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.7426 0.3899 0.7888 0.028 Uiso 1 1 calc R . . . .
C17 C 0.67625(14) 0.23661(13) 0.66126(14) 0.0189(3) Uani 1 1 d . . . . .
C18A C 0.2866(4) 0.1985(4) 0.6078(5) 0.0198(9) Uani 0.562(8) 1 d . . P A 1
H18A H 0.2552 0.1731 0.5254 0.024 Uiso 0.562(8) 1 calc R . P A 1
C18B C 0.2915(5) 0.2072(5) 0.6507(6) 0.0196(12) Uani 0.438(8) 1 d . . P A 2
H18B H 0.2917 0.2134 0.7232 0.024 Uiso 0.438(8) 1 calc R . P A 2
C19A C 0.1996(3) 0.1319(3) 0.6277(4) 0.0237(9) Uani 0.562(8) 1 d . . P A 1
H19A H 0.2231 0.1536 0.7083 0.028 Uiso 0.562(8) 1 calc R . P A 1
H19B H 0.1981 0.0548 0.5896 0.028 Uiso 0.562(8) 1 calc R . P A 1
C19B C 0.1798(4) 0.1245(3) 0.5610(5) 0.0248(13) Uani 0.438(8) 1 d . . P A 2
H19C H 0.1736 0.1168 0.4870 0.030 Uiso 0.438(8) 1 calc R . P A 2
H19D H 0.1849 0.0543 0.5609 0.030 Uiso 0.438(8) 1 calc R . P A 2
C20 C 0.07414(17) 0.15448(18) 0.57863(17) 0.0319(4) Uani 1 1 d . . . . .
H20C H 0.0760 0.1567 0.6495 0.038 Uiso 0.438(8) 1 calc R . P A 2
H20D H 0.0052 0.1010 0.5173 0.038 Uiso 0.438(8) 1 calc R . P A 2
H20A H 0.0491 0.1256 0.4969 0.038 Uiso 0.562(8) 1 calc R . P A 1
H20B H 0.0190 0.1153 0.5934 0.038 Uiso 0.562(8) 1 calc R . P A 1
C21A C 0.0694(4) 0.2664(4) 0.6246(5) 0.0296(10) Uani 0.562(8) 1 d . . P A 1
H21A H 0.0844 0.2936 0.7046 0.035 Uiso 0.562(8) 1 calc R . P A 1
H21B H -0.0086 0.2741 0.5869 0.035 Uiso 0.562(8) 1 calc R . P A 1
C21B C 0.0688(5) 0.2753(5) 0.5823(6) 0.0299(13) Uani 0.438(8) 1 d . . P A 2
H21C H 0.0571 0.2701 0.5081 0.036 Uiso 0.438(8) 1 calc R . P A 2
H21D H 0.0025 0.2991 0.6004 0.036 Uiso 0.438(8) 1 calc R . P A 2
C22A C 0.1590(4) 0.3346(4) 0.6105(6) 0.0312(10) Uani 0.562(8) 1 d . . P A 1
H22A H 0.1578 0.4109 0.6493 0.037 Uiso 0.562(8) 1 calc R . P A 1
H22B H 0.1359 0.3152 0.5304 0.037 Uiso 0.562(8) 1 calc R . P A 1
C22B C 0.1808(5) 0.3586(4) 0.6701(7) 0.0284(12) Uani 0.438(8) 1 d . . P A 2
H22C H 0.1797 0.4258 0.6626 0.034 Uiso 0.438(8) 1 calc R . P A 2
H22D H 0.1843 0.3745 0.7455 0.034 Uiso 0.438(8) 1 calc R . P A 2
C23 C 0.28579(17) 0.31963(15) 0.65697(17) 0.0287(4) Uani 1 1 d . . . . .
H23A H 0.3363 0.3568 0.6362 0.034 Uiso 0.562(8) 1 calc R . P A 1
H23B H 0.3154 0.3512 0.7391 0.034 Uiso 0.562(8) 1 calc R . P A 1
H23C H 0.3545 0.3714 0.7204 0.034 Uiso 0.438(8) 1 calc R . P A 2
H23D H 0.2897 0.3188 0.5884 0.034 Uiso 0.438(8) 1 calc R . P A 2
C24 C 0.51757(15) 0.20612(14) 0.79379(14) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.5962 0.1934 0.7995 0.025 Uiso 1 1 calc R . . . .
C25 C 0.47154(16) 0.13830(16) 0.84227(15) 0.0263(4) Uani 1 1 d . . . . .
H25A H 0.3954 0.1512 0.8431 0.032 Uiso 1 1 calc R . . . .
H25B H 0.4624 0.0613 0.7948 0.032 Uiso 1 1 calc R . . . .
C26 C 0.55817(17) 0.17032(18) 0.96327(16) 0.0305(4) Uani 1 1 d . . . . .
H26A H 0.5270 0.1301 0.9951 0.037 Uiso 1 1 calc R . . . .
H26B H 0.6318 0.1507 0.9610 0.037 Uiso 1 1 calc R . . . .
C27 C 0.58057(18) 0.29229(19) 1.03919(16) 0.0330(4) Uani 1 1 d . . . . .
H27A H 0.5089 0.3103 1.0488 0.040 Uiso 1 1 calc R . . . .
H27B H 0.6395 0.3104 1.1134 0.040 Uiso 1 1 calc R . . . .
C28 C 0.62200(18) 0.35968(17) 0.98920(16) 0.0313(4) Uani 1 1 d . . . . .
H28A H 0.6980 0.3478 0.9872 0.038 Uiso 1 1 calc R . . . .
H28B H 0.6307 0.4365 1.0370 0.038 Uiso 1 1 calc R . . . .
C29 C 0.53431(17) 0.32825(15) 0.86891(15) 0.0260(4) Uani 1 1 d . . . . .
H29A H 0.5631 0.3702 0.8373 0.031 Uiso 1 1 calc R . . . .
H29B H 0.4597 0.3447 0.8712 0.031 Uiso 1 1 calc R . . . .
S1 S 0.79455(4) 0.64631(3) 0.99912(3) 0.02374(9) Uani 1 1 d . . . . .
F1 F 0.72370(11) 0.58606(11) 0.77998(10) 0.0370(3) Uani 1 1 d . . . . .
F2 F 0.58727(10) 0.54943(9) 0.83176(10) 0.0328(2) Uani 1 1 d . . . . .
F3 F 0.64881(10) 0.71482(9) 0.86774(9) 0.0286(2) Uani 1 1 d . . . . .
O1 O 0.88768(12) 0.72570(12) 1.01343(12) 0.0337(3) Uani 1 1 d . . . . .
O2 O 0.82152(13) 0.54090(11) 0.97942(11) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.73633(13) 0.68775(12) 1.07682(11) 0.0327(3) Uani 1 1 d . . . . .
C30 C 0.68265(16) 0.62235(15) 0.86271(15) 0.0246(3) Uani 1 1 d . . . . .
Cl1 Cl 1.11264(5) 0.72266(5) 0.87634(6) 0.05139(16) Uani 1 1 d . . . . .
Cl2 Cl 0.95382(5) 0.51281(5) 0.71781(5) 0.04414(13) Uani 1 1 d . . . . .
C31 C 1.03759(19) 0.60104(19) 0.86211(19) 0.0377(5) Uani 1 1 d . . . . .
H31A H 1.0939 0.5650 0.8941 0.045 Uiso 1 1 calc R . . . .
H31B H 0.9864 0.6184 0.9037 0.045 Uiso 1 1 calc R . . . .
Cl3 Cl 0.72091(5) 0.01466(4) 0.07611(4) 0.03917(12) Uani 1 1 d . . . . .
Cl4 Cl 0.91237(5) 0.02090(5) 0.27020(5) 0.04727(14) Uani 1 1 d . . . . .
C32 C 0.8255(2) -0.05417(18) 0.12366(19) 0.0393(5) Uani 1 1 d . . . . .
H32A H 0.8759 -0.0670 0.0812 0.047 Uiso 1 1 calc R . . . .
H32B H 0.7858 -0.1244 0.1093 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.8225(5) 2_656 ?
Cu1 P1 2.2755(4) . ?
Cu1 P3 2.2176(5) 2_656 ?
Cu1 N1 2.0485(14) . ?
P1 P2 2.2146(6) . ?
P1 C1 1.8489(17) . ?
P1 C7 1.8694(18) . ?
P2 P3 2.2352(6) . ?
P2 C17 1.8574(17) . ?
P3 Cu1 2.2176(5) 2_656 ?
P3 C18A 1.856(5) . ?
P3 C18B 1.903(6) . ?
P3 C24 1.8581(17) . ?
N1 C13 1.343(2) . ?
N1 C17 1.358(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.538(2) . ?
C1 C6 1.529(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.532(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.535(2) . ?
C7 C12 1.540(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.535(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(2) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.539(7) . ?
C18A C23 1.524(5) . ?
C18B H18B 0.9800 . ?
C18B C19B 1.518(8) . ?
C18B C23 1.518(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20 1.580(4) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B C20 1.459(5) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21A 1.420(5) . ?
C20 C21B 1.645(7) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.524(7) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.519(9) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C23 1.548(5) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B C23 1.469(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.535(2) . ?
C24 C29 1.534(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.533(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.525(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.521(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.531(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
S1 O1 1.4466(16) . ?
S1 O2 1.4406(14) . ?
S1 O3 1.4414(15) . ?
S1 C30 1.8319(18) . ?
F1 C30 1.337(2) . ?
F2 C30 1.330(2) . ?
F3 C30 1.342(2) . ?
Cl1 C31 1.771(2) . ?
Cl2 C31 1.764(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Cl3 C32 1.756(2) . ?
Cl4 C32 1.768(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cu1 90.489(16) . 2_656 ?
P3 Cu1 Cu1 92.174(16) 2_656 2_656 ?
P3 Cu1 P1 136.520(18) 2_656 . ?
N1 Cu1 Cu1 94.45(4) . 2_656 ?
N1 Cu1 P1 89.81(4) . . ?
N1 Cu1 P3 133.12(4) . 2_656 ?
P2 P1 Cu1 98.096(19) . . ?
C1 P1 Cu1 124.81(6) . . ?
C1 P1 P2 104.78(6) . . ?
C1 P1 C7 107.22(8) . . ?
C7 P1 Cu1 115.44(6) . . ?
C7 P1 P2 103.10(6) . . ?
P1 P2 P3 98.26(2) . . ?
C17 P2 P1 94.15(5) . . ?
C17 P2 P3 96.62(5) . . ?
Cu1 P3 P2 115.02(2) 2_656 . ?
C18A P3 Cu1 113.88(16) . 2_656 ?
C18A P3 P2 100.20(16) . . ?
C18A P3 C24 114.66(19) . . ?
C18B P3 Cu1 119.27(19) . 2_656 ?
C18B P3 P2 109.0(2) . . ?
C24 P3 Cu1 111.66(6) . 2_656 ?
C24 P3 P2 100.21(6) . . ?
C24 P3 C18B 98.8(2) . . ?
C13 N1 Cu1 121.00(12) . . ?
C13 N1 C17 117.86(15) . . ?
C17 N1 Cu1 120.56(11) . . ?
P1 C1 H1 106.6 . . ?
C2 C1 P1 109.71(12) . . ?
C2 C1 H1 106.6 . . ?
C6 C1 P1 115.88(13) . . ?
C6 C1 H1 106.6 . . ?
C6 C1 C2 110.78(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.84(15) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.69(16) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.21(15) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.13(17) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 C5 110.85(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 106.7 . . ?
C8 C7 P1 116.17(12) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C12 109.77(15) . . ?
C12 C7 P1 110.26(12) . . ?
C12 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.63(15) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.33(17) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.20(17) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.65(17) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 C7 110.73(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 H13 118.2 . . ?
N1 C13 C14 123.53(17) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.69(16) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.61(17) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.67(16) . . ?
C17 C16 H16 120.2 . . ?
N1 C17 P2 121.67(12) . . ?
N1 C17 C16 121.63(15) . . ?
C16 C17 P2 116.70(13) . . ?
P3 C18A H18A 104.6 . . ?
C19A C18A P3 109.7(3) . . ?
C19A C18A H18A 104.6 . . ?
C23 C18A P3 118.9(3) . . ?
C23 C18A H18A 104.6 . . ?
C23 C18A C19A 112.9(4) . . ?
P3 C18B H18B 105.3 . . ?
C19B C18B P3 112.6(4) . . ?
C19B C18B H18B 105.3 . . ?
C19B C18B C23 110.9(5) . . ?
C23 C18B P3 116.4(4) . . ?
C23 C18B H18B 105.3 . . ?
C18A C19A H19A 110.1 . . ?
C18A C19A H19B 110.1 . . ?
C18A C19A C20 107.9(3) . . ?
H19A C19A H19B 108.4 . . ?
C20 C19A H19A 110.1 . . ?
C20 C19A H19B 110.1 . . ?
C18B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C20 C19B C18B 113.2(4) . . ?
C20 C19B H19C 108.9 . . ?
C20 C19B H19D 108.9 . . ?
C19A C20 H20A 108.7 . . ?
C19A C20 H20B 108.7 . . ?
C19B C20 H20C 110.0 . . ?
C19B C20 H20D 110.0 . . ?
C19B C20 C21B 108.3(3) . . ?
H20C C20 H20D 108.4 . . ?
H20A C20 H20B 107.6 . . ?
C21A C20 C19A 114.2(3) . . ?
C21A C20 H20A 108.7 . . ?
C21A C20 H20B 108.7 . . ?
C21B C20 H20C 110.0 . . ?
C21B C20 H20D 110.0 . . ?
C20 C21A H21A 109.3 . . ?
C20 C21A H21B 109.3 . . ?
C20 C21A C22A 111.7(4) . . ?
H21A C21A H21B 107.9 . . ?
C22A C21A H21A 109.3 . . ?
C22A C21A H21B 109.3 . . ?
C20 C21B H21C 109.4 . . ?
C20 C21B H21D 109.4 . . ?
H21C C21B H21D 108.0 . . ?
C22B C21B C20 111.3(5) . . ?
C22B C21B H21C 109.4 . . ?
C22B C21B H21D 109.4 . . ?
C21A C22A H22A 108.8 . . ?
C21A C22A H22B 108.8 . . ?
C21A C22A C23 113.8(4) . . ?
H22A C22A H22B 107.7 . . ?
C23 C22A H22A 108.8 . . ?
C23 C22A H22B 108.8 . . ?
C21B C22B H22C 109.2 . . ?
C21B C22B H22D 109.2 . . ?
H22C C22B H22D 107.9 . . ?
C23 C22B C21B 111.9(5) . . ?
C23 C22B H22C 109.2 . . ?
C23 C22B H22D 109.2 . . ?
C18A C23 C22A 109.4(3) . . ?
C18A C23 H23A 109.8 . . ?
C18A C23 H23B 109.8 . . ?
C18B C23 H23C 108.4 . . ?
C18B C23 H23D 108.4 . . ?
C22A C23 H23A 109.8 . . ?
C22A C23 H23B 109.8 . . ?
C22B C23 C18B 115.3(4) . . ?
C22B C23 H23C 108.4 . . ?
C22B C23 H23D 108.4 . . ?
H23A C23 H23B 108.2 . . ?
H23C C23 H23D 107.5 . . ?
P3 C24 H24 106.1 . . ?
C25 C24 P3 111.71(12) . . ?
C25 C24 H24 106.1 . . ?
C29 C24 P3 115.76(12) . . ?
C29 C24 H24 106.1 . . ?
C29 C24 C25 110.47(14) . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 C24 109.49(15) . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.51(16) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.62(16) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.71(17) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C24 C29 H29A 109.7 . . ?
C24 C29 H29B 109.7 . . ?
C28 C29 C24 109.74(15) . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O1 S1 C30 101.99(9) . . ?
O2 S1 O1 114.34(9) . . ?
O2 S1 O3 116.15(9) . . ?
O2 S1 C30 103.88(8) . . ?
O3 S1 O1 114.77(9) . . ?
O3 S1 C30 103.12(8) . . ?
F1 C30 S1 111.20(12) . . ?
F1 C30 F3 107.40(15) . . ?
F2 C30 S1 112.25(13) . . ?
F2 C30 F1 107.57(15) . . ?
F2 C30 F3 107.37(14) . . ?
F3 C30 S1 110.82(12) . . ?
Cl1 C31 H31A 109.6 . . ?
Cl1 C31 H31B 109.6 . . ?
Cl2 C31 Cl1 110.42(13) . . ?
Cl2 C31 H31A 109.6 . . ?
Cl2 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
Cl3 C32 Cl4 111.81(12) . . ?
Cl3 C32 H32A 109.3 . . ?
Cl3 C32 H32B 109.3 . . ?
Cl4 C32 H32A 109.3 . . ?
Cl4 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?

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
Cu1 P1 C1 C2 -62.73(14) . . . . ?
Cu1 P1 C1 C6 170.92(10) . . . . ?
Cu1 P1 C7 C8 -130.72(12) . . . . ?
Cu1 P1 C7 C12 -5.04(14) . . . . ?
Cu1 P3 C18A C19A 56.4(4) 2_656 . . . ?
Cu1 P3 C18A C23 -171.5(3) 2_656 . . . ?
Cu1 P3 C24 C25 -53.77(13) 2_656 . . . ?
Cu1 P3 C24 C29 178.63(11) 2_656 . . . ?
Cu1 N1 C13 C14 171.94(14) . . . . ?
Cu1 N1 C17 P2 9.53(18) . . . . ?
Cu1 N1 C17 C16 -170.82(13) . . . . ?
P1 P2 C17 N1 -32.05(13) . . . . ?
P1 P2 C17 C16 148.29(13) . . . . ?
P1 C1 C2 C3 175.11(13) . . . . ?
P1 C1 C6 C5 -177.62(13) . . . . ?
P1 C7 C8 C9 -176.55(14) . . . . ?
P1 C7 C12 C11 173.39(13) . . . . ?
P2 P1 C1 C2 -173.88(11) . . . . ?
P2 P1 C1 C6 59.77(13) . . . . ?
P2 P1 C7 C8 -25.00(14) . . . . ?
P2 P1 C7 C12 100.67(12) . . . . ?
P2 P3 C18A C19A 179.7(3) . . . . ?
P2 P3 C18A C23 -48.2(4) . . . . ?
P2 P3 C24 C25 -176.04(11) . . . . ?
P2 P3 C24 C29 56.36(13) . . . . ?
P3 P2 C17 N1 66.78(13) . . . . ?
P3 P2 C17 C16 -112.88(13) . . . . ?
P3 C18A C19A C20 -170.0(2) . . . . ?
P3 C18A C23 C22A 175.2(3) . . . . ?
P3 C18B C19B C20 170.9(3) . . . . ?
P3 C18B C23 C22B -177.5(4) . . . . ?
P3 C24 C25 C26 171.06(13) . . . . ?
P3 C24 C29 C28 -172.23(13) . . . . ?
N1 C13 C14 C15 -1.1(3) . . . . ?
C1 P1 C7 C8 85.27(14) . . . . ?
C1 P1 C7 C12 -149.06(12) . . . . ?
C1 C2 C3 C4 55.1(2) . . . . ?
C2 C1 C6 C5 56.6(2) . . . . ?
C2 C3 C4 C5 -55.2(2) . . . . ?
C3 C4 C5 C6 55.7(2) . . . . ?
C4 C5 C6 C1 -56.6(2) . . . . ?
C6 C1 C2 C3 -55.7(2) . . . . ?
C7 P1 C1 C2 77.02(13) . . . . ?
C7 P1 C1 C6 -49.34(15) . . . . ?
C7 C8 C9 C10 -56.7(2) . . . . ?
C8 C7 C12 C11 -57.4(2) . . . . ?
C8 C9 C10 C11 55.0(2) . . . . ?
C9 C10 C11 C12 -55.0(2) . . . . ?
C10 C11 C12 C7 56.4(2) . . . . ?
C12 C7 C8 C9 57.5(2) . . . . ?
C13 N1 C17 P2 -179.09(12) . . . . ?
C13 N1 C17 C16 0.6(2) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 P2 178.44(14) . . . . ?
C15 C16 C17 N1 -1.2(3) . . . . ?
C17 N1 C13 C14 0.6(3) . . . . ?
C18A P3 C24 C25 77.7(2) . . . . ?
C18A P3 C24 C29 -49.9(2) . . . . ?
C18A C19A C20 C21A -56.1(6) . . . . ?
C18B P3 C24 C25 72.7(2) . . . . ?
C18B P3 C24 C29 -54.9(2) . . . . ?
C18B C19B C20 C21B 57.0(7) . . . . ?
C19A C18A C23 C22A -54.1(6) . . . . ?
C19A C20 C21A C22A 55.2(7) . . . . ?
C19B C18B C23 C22B 52.0(8) . . . . ?
C19B C20 C21B C22B -54.2(8) . . . . ?
C20 C21A C22A C23 -53.1(7) . . . . ?
C20 C21B C22B C23 50.7(8) . . . . ?
C21A C22A C23 C18A 51.5(7) . . . . ?
C21B C22B C23 C18B -51.0(9) . . . . ?
C23 C18A C19A C20 54.9(5) . . . . ?
C23 C18B C19B C20 -56.6(7) . . . . ?
C24 P3 C18A C19A -74.0(4) . . . . ?
C24 P3 C18A C23 58.1(4) . . . . ?
C24 C25 C26 C27 56.1(2) . . . . ?
C25 C24 C29 C28 59.6(2) . . . . ?
C25 C26 C27 C28 -55.2(2) . . . . ?
C26 C27 C28 C29 55.6(2) . . . . ?
C27 C28 C29 C24 -57.6(2) . . . . ?
C29 C24 C25 C26 -58.5(2) . . . . ?
O1 S1 C30 F1 58.88(15) . . . . ?
O1 S1 C30 F2 179.45(13) . . . . ?
O1 S1 C30 F3 -60.50(14) . . . . ?
O2 S1 C30 F1 -60.23(15) . . . . ?
O2 S1 C30 F2 60.34(15) . . . . ?
O2 S1 C30 F3 -179.61(13) . . . . ?
O3 S1 C30 F1 178.18(13) . . . . ?
O3 S1 C30 F2 -61.25(14) . . . . ?
O3 S1 C30 F3 58.80(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 1950478'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N5 P5'
_chemical_formula_sum            'C25 H20 N5 P5'
_chemical_formula_weight         545.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H80 N20 P20 '
_chemical_oxdiff_usercomment     (PyrP)5
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.88106(6)
_cell_length_b                   19.32439(15)
_cell_length_c                   14.68865(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.3033(7)
_cell_angle_gamma                90
_cell_volume                     2518.84(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10202
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3250
_cell_measurement_theta_min      4.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0549
-1 0 1 0.0459
0 -1 0 0.0679
-2 4 8 0.0214
-5 4 -3 0.0588
2 7 7 0.0569
-3 5 -7 0.0825

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9997 -0.0003 -1.0006 -0.1408 0.1258 -0.0638
-0.9997 0.0003 1.0006 0.1408 -0.1258 0.0638
-0.0000 -1.0001 0.0001 -0.0184 -0.0504 -0.0589
-1.9975 4.0047 7.9998 0.9410 0.0001 0.1369
-5.0004 3.9971 -2.9962 -0.0033 -0.4941 0.8557
2.0020 7.0055 6.9966 0.7260 0.6797 -0.0546
-3.0016 4.9953 -6.9973 -0.4617 -0.2086 0.8624

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.533
_diffrn_reflns_theta_min         3.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00   1.00   0.50    0.75    --  -38.50  57.00 150.00  132
  2  ω   -107.00 -43.00   0.50    0.75    --  -38.50 -57.00 -30.00  128
  3  ω     24.00  93.00   0.50    0.75    --   42.75-125.00 -60.00  138
  4  ω     41.00 128.00   0.50    3.00    --  111.00 -45.00-180.00  174
  5  ω     88.00 134.00   0.50    3.00    --  111.00  30.00 -60.00   92
  6  ω     86.00 168.00   0.50    3.00    --  111.00  61.00 -30.00  164
  7  ω    142.00 167.00   0.50    3.00    --  111.00  15.00  90.00   50
  8  ω     93.00 147.00   0.50    3.00    --  111.00  45.00  60.00  108
  9  ω     81.00 108.00   0.50    3.00    --  111.00  15.00  90.00   54
 10  ω     75.00 139.00   0.50    3.00    --  111.00  15.00 150.00  128
 11  ω     31.00 106.00   0.50    3.00    --  111.00 -94.00  30.00  150
 12  ω     91.00 120.00   0.50    3.00    --  111.00-125.00 -90.00   58
 13  ω     39.00  76.00   0.50    3.00    --  111.00-125.00 -90.00   74
 14  ω     31.00  58.00   0.50    3.00    --  111.00 -94.00-180.00   54
 15  ω     60.00 106.00   0.50    0.75    --   42.75  38.00-150.00   92
 16  ω     97.00 150.00   0.50    3.00    --  111.00  77.00-180.00  106
 17  ω    137.00 170.00   0.50    3.00    --  111.00 125.00-180.00   66
 18  ω     95.00 122.00   0.50    3.00    --  111.00 125.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431062000
_diffrn_orient_matrix_UB_12      0.0184377000
_diffrn_orient_matrix_UB_13      0.0976391000
_diffrn_orient_matrix_UB_21      0.1341725000
_diffrn_orient_matrix_UB_22      0.0504359000
_diffrn_orient_matrix_UB_23      0.0082612000
_diffrn_orient_matrix_UB_31      -0.1014937000
_diffrn_orient_matrix_UB_32      0.0588585000
_diffrn_orient_matrix_UB_33      -0.0376902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5073
_reflns_number_total             5232
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.39459(3) 0.52805(2) 0.65351(2) 0.01797(8) Uani 1 1 d . . . . .
P2 P 0.24988(3) 0.47649(2) 0.75316(2) 0.01694(8) Uani 1 1 d . . . . .
P3 P 0.42069(3) 0.40206(2) 0.80836(2) 0.01703(8) Uani 1 1 d . . . . .
P4 P 0.45185(3) 0.34764(2) 0.67735(2) 0.01700(8) Uani 1 1 d . . . . .
P5 P 0.45898(3) 0.43425(2) 0.57958(2) 0.01638(8) Uani 1 1 d . . . . .
N1 N 0.66984(13) 0.48811(6) 0.72864(8) 0.0231(2) Uani 1 1 d . . . . .
N2 N 0.21634(13) 0.60841(6) 0.80159(8) 0.0249(2) Uani 1 1 d . . . . .
N3 N 0.18049(13) 0.37473(6) 0.90797(8) 0.0261(2) Uani 1 1 d . . . . .
N4 N 0.68721(13) 0.29538(6) 0.77205(8) 0.0264(2) Uani 1 1 d . . . . .
N5 N 0.26017(13) 0.35068(6) 0.48825(8) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.57130(14) 0.54062(7) 0.72234(8) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.59314(17) 0.60291(8) 0.76858(11) 0.0300(3) Uani 1 1 d . . . . .
H2 H 0.522(2) 0.6397(10) 0.7606(12) 0.031(5) Uiso 1 1 d . . . . .
C3 C 0.71992(18) 0.61002(9) 0.82673(12) 0.0366(4) Uani 1 1 d . . . . .
H3 H 0.735(2) 0.6517(12) 0.8584(15) 0.049(6) Uiso 1 1 d . . . . .
C4 C 0.82040(16) 0.55548(9) 0.83494(10) 0.0326(3) Uani 1 1 d . . . . .
H4 H 0.907(2) 0.5574(10) 0.8729(13) 0.034(5) Uiso 1 1 d . . . . .
C5 C 0.79199(16) 0.49606(8) 0.78414(10) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.860(2) 0.4590(10) 0.7885(13) 0.033(5) Uiso 1 1 d . . . . .
C6 C 0.26085(13) 0.54743(7) 0.83747(8) 0.0191(2) Uani 1 1 d . . . . .
C7 C 0.30642(16) 0.53977(8) 0.92894(9) 0.0266(3) Uani 1 1 d . . . . .
H7 H 0.334(2) 0.4957(11) 0.9502(13) 0.033(5) Uiso 1 1 d . . . . .
C8 C 0.31111(17) 0.59804(9) 0.98411(10) 0.0332(3) Uani 1 1 d . . . . .
H8 H 0.346(2) 0.5940(11) 1.0470(15) 0.042(5) Uiso 1 1 d . . . . .
C9 C 0.27018(17) 0.66148(8) 0.94688(11) 0.0319(3) Uani 1 1 d . . . . .
H9 H 0.275(2) 0.7027(12) 0.9810(15) 0.046(6) Uiso 1 1 d . . . . .
C10 C 0.22194(17) 0.66387(8) 0.85617(11) 0.0295(3) Uani 1 1 d . . . . .
H10 H 0.191(2) 0.7049(11) 0.8310(14) 0.041(5) Uiso 1 1 d . . . . .
C11 C 0.28957(14) 0.34276(7) 0.86290(8) 0.0205(2) Uani 1 1 d . . . . .
C12 C 0.31107(16) 0.27130(8) 0.86500(10) 0.0264(3) Uani 1 1 d . . . . .
H12 H 0.390(2) 0.2530(10) 0.8332(13) 0.032(5) Uiso 1 1 d . . . . .
C13 C 0.21356(18) 0.23083(8) 0.91414(11) 0.0317(3) Uani 1 1 d . . . . .
H13 H 0.221(2) 0.1825(12) 0.9152(14) 0.043(5) Uiso 1 1 d . . . . .
C14 C 0.10124(17) 0.26315(9) 0.96110(10) 0.0329(3) Uani 1 1 d . . . . .
H14 H 0.032(3) 0.2386(12) 0.9947(16) 0.050(6) Uiso 1 1 d . . . . .
C15 C 0.08929(17) 0.33458(9) 0.95613(10) 0.0302(3) Uani 1 1 d . . . . .
H15 H 0.014(2) 0.3578(9) 0.9862(12) 0.028(4) Uiso 1 1 d . . . . .
C16 C 0.65520(14) 0.32965(6) 0.69428(8) 0.0189(2) Uani 1 1 d . . . . .
C17 C 0.76335(15) 0.34509(7) 0.63164(9) 0.0236(3) Uani 1 1 d . . . . .
H17 H 0.735(2) 0.3686(10) 0.5772(14) 0.036(5) Uiso 1 1 d . . . . .
C18 C 0.91243(16) 0.32589(8) 0.65073(10) 0.0279(3) Uani 1 1 d . . . . .
H18 H 0.987(2) 0.3360(10) 0.6106(13) 0.030(4) Uiso 1 1 d . . . . .
C19 C 0.94687(16) 0.29165(8) 0.73146(11) 0.0307(3) Uani 1 1 d . . . . .
H19 H 1.046(2) 0.2770(11) 0.7479(14) 0.041(5) Uiso 1 1 d . . . . .
C20 C 0.83147(17) 0.27721(8) 0.78927(11) 0.0321(3) Uani 1 1 d . . . . .
H20 H 0.851(2) 0.2500(11) 0.8447(14) 0.038(5) Uiso 1 1 d . . . . .
C21 C 0.28413(13) 0.41713(7) 0.51088(8) 0.0177(2) Uani 1 1 d . . . . .
C22 C 0.19538(15) 0.47084(7) 0.47515(9) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.217(2) 0.5174(10) 0.4913(12) 0.028(4) Uiso 1 1 d . . . . .
C23 C 0.07874(15) 0.45528(8) 0.41254(9) 0.0247(3) Uani 1 1 d . . . . .
H23 H 0.021(2) 0.4925(10) 0.3862(13) 0.032(5) Uiso 1 1 d . . . . .
C24 C 0.05234(15) 0.38738(8) 0.38880(9) 0.0244(3) Uani 1 1 d . . . . .
H24 H -0.024(2) 0.3752(10) 0.3447(13) 0.034(5) Uiso 1 1 d . . . . .
C25 C 0.14465(16) 0.33729(8) 0.42864(10) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.126(2) 0.2893(11) 0.4152(13) 0.035(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
P1 P2 2.2223(4) . ?
P1 P5 2.2005(4) . ?
P1 C1 1.8484(13) . ?
P2 P3 2.2200(4) . ?
P2 C6 1.8474(13) . ?
P3 P4 2.2200(4) . ?
P3 C11 1.8400(13) . ?
P4 P5 2.2078(4) . ?
P4 C16 1.8461(12) . ?
P5 C21 1.8475(12) . ?
N1 C1 1.3407(18) . ?
N1 C5 1.3394(18) . ?
N2 C6 1.3439(17) . ?
N2 C10 1.3380(19) . ?
N3 C11 1.3453(18) . ?
N3 C15 1.3433(19) . ?
N4 C16 1.3410(17) . ?
N4 C20 1.3427(19) . ?
N5 C21 1.3412(17) . ?
N5 C25 1.3468(17) . ?
C1 C2 1.3919(19) . ?
C2 H2 0.96(2) . ?
C2 C3 1.392(2) . ?
C3 H3 0.94(2) . ?
C3 C4 1.383(3) . ?
C4 H4 0.93(2) . ?
C4 C5 1.387(2) . ?
C5 H5 0.94(2) . ?
C6 C7 1.3955(18) . ?
C7 H7 0.94(2) . ?
C7 C8 1.387(2) . ?
C8 H8 0.97(2) . ?
C8 C9 1.385(2) . ?
C9 H9 0.94(2) . ?
C9 C10 1.384(2) . ?
C10 H10 0.91(2) . ?
C11 C12 1.394(2) . ?
C12 H12 0.93(2) . ?
C12 C13 1.390(2) . ?
C13 H13 0.94(2) . ?
C13 C14 1.384(2) . ?
C14 H14 0.94(2) . ?
C14 C15 1.386(2) . ?
C15 H15 0.930(19) . ?
C16 C17 1.3890(19) . ?
C17 H17 0.95(2) . ?
C17 C18 1.3926(19) . ?
C18 H18 0.924(19) . ?
C18 C19 1.381(2) . ?
C19 H19 0.95(2) . ?
C19 C20 1.385(2) . ?
C20 H20 0.98(2) . ?
C21 C22 1.3932(18) . ?
C22 H22 0.948(19) . ?
C22 C23 1.3902(18) . ?
C23 H23 0.96(2) . ?
C23 C24 1.375(2) . ?
C24 H24 0.95(2) . ?
C24 C25 1.383(2) . ?
C25 H25 0.96(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
P5 P1 P2 97.140(16) . . ?
C1 P1 P2 101.50(4) . . ?
C1 P1 P5 98.42(4) . . ?
P3 P2 P1 97.254(16) . . ?
C6 P2 P1 95.30(4) . . ?
C6 P2 P3 102.66(4) . . ?
P2 P3 P4 95.597(15) . . ?
C11 P3 P2 97.32(4) . . ?
C11 P3 P4 100.70(4) . . ?
P5 P4 P3 102.272(16) . . ?
C16 P4 P3 97.34(4) . . ?
C16 P4 P5 100.19(4) . . ?
P1 P5 P4 106.780(16) . . ?
C21 P5 P1 100.82(4) . . ?
C21 P5 P4 100.03(4) . . ?
C5 N1 C1 117.76(12) . . ?
C10 N2 C6 117.65(12) . . ?
C15 N3 C11 117.08(13) . . ?
C16 N4 C20 117.23(13) . . ?
C21 N5 C25 117.01(11) . . ?
N1 C1 P1 118.42(9) . . ?
N1 C1 C2 122.89(12) . . ?
C2 C1 P1 118.63(10) . . ?
C1 C2 H2 120.3(11) . . ?
C1 C2 C3 118.56(14) . . ?
C3 C2 H2 121.2(11) . . ?
C2 C3 H3 118.9(14) . . ?
C4 C3 C2 118.76(14) . . ?
C4 C3 H3 122.4(14) . . ?
C3 C4 H4 122.4(12) . . ?
C3 C4 C5 118.76(13) . . ?
C5 C4 H4 118.8(12) . . ?
N1 C5 C4 123.21(14) . . ?
N1 C5 H5 117.4(12) . . ?
C4 C5 H5 119.4(12) . . ?
N2 C6 P2 112.41(9) . . ?
N2 C6 C7 122.68(12) . . ?
C7 C6 P2 124.90(10) . . ?
C6 C7 H7 118.7(12) . . ?
C8 C7 C6 118.50(14) . . ?
C8 C7 H7 122.8(12) . . ?
C7 C8 H8 119.6(13) . . ?
C9 C8 C7 119.12(14) . . ?
C9 C8 H8 121.3(13) . . ?
C8 C9 H9 122.2(13) . . ?
C10 C9 C8 118.42(14) . . ?
C10 C9 H9 119.4(13) . . ?
N2 C10 C9 123.56(14) . . ?
N2 C10 H10 116.8(13) . . ?
C9 C10 H10 119.7(13) . . ?
N3 C11 P3 114.15(10) . . ?
N3 C11 C12 123.00(12) . . ?
C12 C11 P3 122.54(10) . . ?
C11 C12 H12 118.1(12) . . ?
C13 C12 C11 118.75(14) . . ?
C13 C12 H12 123.1(12) . . ?
C12 C13 H13 121.6(13) . . ?
C14 C13 C12 118.76(14) . . ?
C14 C13 H13 119.6(13) . . ?
C13 C14 H14 122.6(14) . . ?
C13 C14 C15 118.58(13) . . ?
C15 C14 H14 118.8(14) . . ?
N3 C15 C14 123.81(14) . . ?
N3 C15 H15 115.5(11) . . ?
C14 C15 H15 120.7(11) . . ?
N4 C16 P4 112.36(10) . . ?
N4 C16 C17 122.81(12) . . ?
C17 C16 P4 124.69(10) . . ?
C16 C17 H17 119.6(12) . . ?
C16 C17 C18 119.11(13) . . ?
C18 C17 H17 121.3(12) . . ?
C17 C18 H18 121.0(12) . . ?
C19 C18 C17 118.45(14) . . ?
C19 C18 H18 120.5(12) . . ?
C18 C19 H19 122.2(13) . . ?
C18 C19 C20 118.61(13) . . ?
C20 C19 H19 119.1(13) . . ?
N4 C20 C19 123.76(14) . . ?
N4 C20 H20 115.8(12) . . ?
C19 C20 H20 120.3(12) . . ?
N5 C21 P5 115.36(9) . . ?
N5 C21 C22 122.56(11) . . ?
C22 C21 P5 121.51(10) . . ?
C21 C22 H22 120.5(11) . . ?
C23 C22 C21 118.89(12) . . ?
C23 C22 H22 120.5(11) . . ?
C22 C23 H23 118.7(11) . . ?
C24 C23 C22 119.28(12) . . ?
C24 C23 H23 122.0(11) . . ?
C23 C24 H24 121.3(12) . . ?
C23 C24 C25 117.93(12) . . ?
C25 C24 H24 120.7(12) . . ?
N5 C25 C24 124.30(13) . . ?
N5 C25 H25 116.0(11) . . ?
C24 C25 H25 119.7(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
P1 P2 C6 N2 55.76(9) . . . . ?
P1 P2 C6 C7 -125.64(11) . . . . ?
P1 P5 C21 N5 -152.71(9) . . . . ?
P1 P5 C21 C22 35.66(11) . . . . ?
P1 C1 C2 C3 174.41(12) . . . . ?
P2 P1 C1 N1 84.24(10) . . . . ?
P2 P1 C1 C2 -92.92(11) . . . . ?
P2 P3 C11 N3 -42.72(9) . . . . ?
P2 P3 C11 C12 143.51(11) . . . . ?
P2 C6 C7 C8 179.12(11) . . . . ?
P3 P2 C6 N2 154.44(8) . . . . ?
P3 P2 C6 C7 -26.97(12) . . . . ?
P3 P4 C16 N4 55.20(10) . . . . ?
P3 P4 C16 C17 -129.02(11) . . . . ?
P3 C11 C12 C13 174.71(10) . . . . ?
P4 P3 C11 N3 -139.86(9) . . . . ?
P4 P3 C11 C12 46.37(11) . . . . ?
P4 P5 C21 N5 -43.31(10) . . . . ?
P4 P5 C21 C22 145.07(10) . . . . ?
P4 C16 C17 C18 -176.97(10) . . . . ?
P5 P1 C1 N1 -14.87(10) . . . . ?
P5 P1 C1 C2 167.97(10) . . . . ?
P5 P4 C16 N4 159.13(9) . . . . ?
P5 P4 C16 C17 -25.08(12) . . . . ?
P5 C21 C22 C23 170.02(10) . . . . ?
N1 C1 C2 C3 -2.6(2) . . . . ?
N2 C6 C7 C8 -2.4(2) . . . . ?
N3 C11 C12 C13 1.5(2) . . . . ?
N4 C16 C17 C18 -1.6(2) . . . . ?
N5 C21 C22 C23 -1.0(2) . . . . ?
C1 N1 C5 C4 0.2(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 N1 -1.5(2) . . . . ?
C5 N1 C1 P1 -175.11(10) . . . . ?
C5 N1 C1 C2 1.9(2) . . . . ?
C6 N2 C10 C9 -0.3(2) . . . . ?
C6 C7 C8 C9 0.2(2) . . . . ?
C7 C8 C9 C10 1.8(2) . . . . ?
C8 C9 C10 N2 -1.8(2) . . . . ?
C10 N2 C6 P2 -178.92(10) . . . . ?
C10 N2 C6 C7 2.5(2) . . . . ?
C11 N3 C15 C14 -0.4(2) . . . . ?
C11 C12 C13 C14 -1.7(2) . . . . ?
C12 C13 C14 C15 0.9(2) . . . . ?
C13 C14 C15 N3 0.2(2) . . . . ?
C15 N3 C11 P3 -174.17(10) . . . . ?
C15 N3 C11 C12 -0.43(19) . . . . ?
C16 N4 C20 C19 -0.2(2) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C18 C19 C20 N4 -0.9(2) . . . . ?
C20 N4 C16 P4 177.39(11) . . . . ?
C20 N4 C16 C17 1.5(2) . . . . ?
C21 N5 C25 C24 1.2(2) . . . . ?
C21 C22 C23 C24 1.2(2) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 N5 -1.0(2) . . . . ?
C25 N5 C21 P5 -171.67(10) . . . . ?
C25 N5 C21 C22 -0.1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_9aCuBr
_database_code_depnum_ccdc_archive 'CCDC 1950470'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C58 H96 Br2 Cu2 N2 P6, 0.92(C5 H12), 0.83(C4 H8 O)'
_chemical_formula_sum            'C65.93 H113.69 Br2 Cu2 N2 O0.82 P6'
_chemical_formula_weight         1420.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C124 H192 Br4 Cu4 N4 O2 P12 '
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.85215(11)
_cell_length_b                   17.65905(19)
_cell_length_c                   19.63512(16)
_cell_angle_alpha                102.4758(8)
_cell_angle_beta                 101.6435(8)
_cell_angle_gamma                98.8895(9)
_cell_volume                     3520.31(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20375
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4270
_cell_measurement_theta_min      3.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0217
-1 3 11 0.0302
0 -1 0 0.0217
0 1 0 0.0201
-5 3 2 0.1215
1 0 0 0.0846
-1 -11 0 0.0163
0 -7 12 0.0308

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0013 -0.9998 0.0809 0.0100 -0.0149
-0.9998 3.0166 10.9960 -0.8653 -0.3299 0.3405
0.0002 -1.0007 0.0012 0.0100 0.0894 -0.0159
-0.0002 1.0007 -0.0012 -0.0100 -0.0894 0.0159
-4.9982 3.0041 2.0040 0.0817 -0.0477 0.7221
0.9995 0.0001 -0.0016 -0.0547 -0.0481 -0.1289
-0.9970 -11.0074 0.0153 0.1643 1.0316 -0.0463
0.0021 -6.9886 12.0066 -0.9012 0.5060 0.0672

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38405
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.646
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   2.00   0.50    2.50    --   42.50 -57.00  90.00   54
  2  ω     32.00  63.00   0.50    2.50    --   42.50 -57.00  90.00   62
  3  ω     37.00  67.00   0.50   10.00    --  111.00 -94.00 150.00   60
  4  ω     71.00 109.00   0.50   10.00    --  111.00 -94.00 150.00   76
  5  ω     88.00 121.00   0.50   10.00    --  111.00-125.00 150.00   66
  6  ω     84.00 111.00   0.50   10.00    --  111.00-125.00  90.00   54
  7  ω     54.00 138.00   0.50   10.00    --  111.00 -61.00 120.00  168
  8  ω     77.00 138.00   0.50   10.00    --  111.00 -61.00 -30.00  122
  9  ω     86.00 115.00   0.50   10.00    --  111.00-125.00 -90.00   58
 10  ω     57.00  89.00   0.50   10.00    --  111.00 -94.00 -60.00   64
 11  ω     76.00 130.00   0.50   10.00    --  111.00 -30.00 -90.00  108
 12  ω     92.00 168.00   0.50   10.00    --  111.00  30.00-180.00  152
 13  ω    131.00 176.00   0.50   10.00    --  111.00  45.00 -90.00   90
 14  ω    153.00 178.00   0.50   10.00    --  111.00  77.00 -60.00   50
 15  ω    128.00 171.00   0.50   10.00    --  111.00 125.00-120.00   86
 16  ω    121.00 178.00   0.50   10.00    --  111.00  30.00-150.00  114
 17  ω    100.00 146.00   0.50   10.00    --  111.00  77.00 -60.00   92
 18  ω     89.00 178.00   0.50   10.00    --  111.00  45.00-120.00  178
 19  ω     87.00 164.00   0.50   10.00    --  111.00  45.00 -60.00  154
 20  ω     67.00  94.00   0.50   10.00    --  111.00  15.00 -30.00   54
 21  ω     40.00 127.00   0.50   10.00    --  111.00 -45.00 -60.00  174
 22  ω     41.00  90.00   0.50   10.00    --  111.00 -61.00 -90.00   98
 23  ω     35.00 108.00   0.50   10.00    --  111.00 -94.00 -90.00  146
 24  ω     39.00 121.00   0.50   10.00    --  111.00-125.00  30.00  164
 25  ω     52.00  79.00   0.50   10.00    --  111.00-125.00 150.00   54
 26  ω     50.00  94.00   0.50   10.00    --  111.00-125.00 120.00   88
 27  ω     30.00  56.00   0.50   10.00    --  111.00 -94.00  90.00   52
 28  ω     16.00 109.00   0.50    2.50    --   42.50  57.00-120.00  186
 29  ω     32.00  60.00   0.50   10.00    --  111.00 -94.00-150.00   56
 30  ω    -60.00  34.00   0.50    2.50    --  -38.50  38.00 150.00  188
 31  ω   -108.00 -16.00   0.50    2.50    --  -38.50 -38.00 -30.00  184
 32  ω    -94.00 -17.00   0.50    2.50    --  -38.50 125.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0548383000
_diffrn_orient_matrix_UB_12      -0.0100754000
_diffrn_orient_matrix_UB_13      -0.0809116000
_diffrn_orient_matrix_UB_21      -0.0481305000
_diffrn_orient_matrix_UB_22      -0.0893695000
_diffrn_orient_matrix_UB_23      -0.0098633000
_diffrn_orient_matrix_UB_31      -0.1289440000
_diffrn_orient_matrix_UB_32      0.0159020000
_diffrn_orient_matrix_UB_33      0.0148798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13137
_reflns_number_total             14673
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         14673
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+2.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59A-C61A \\sim C61A-C63A \\sim C60A-C62A
 with sigma of 0.01
 C65A-C67A \\sim C66A-C64A
 with sigma of 0.01
 C67A-C66A \\sim C66A-C65A \\sim C64A-C65A \\sim C66B-C67B \\sim C65B-C66B
\\sim C65B-C64B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C66B \\sim O1B \\sim C67B \\sim C64B \\sim C65B \\sim C60A \\sim C59A \\sim
C61A \\sim C62A \\sim C63A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O1A \\sim C64A \\sim C67A \\sim C65A \\sim C66A \\sim C60B \\sim C63B \\sim
C62B \\sim C61B \\sim C59B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Same fragment restrains
{C63B, C62B, C61B, C60B, C59B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C59A, C60A, C61A, C62A, C63A}
{O1B, C67B, C66B, C65B, C64B} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1A, C64A, C65A, C66A, C67A}
5. Others
 Sof(O1B)=Sof(C67B)=Sof(H67A)=Sof(H67B)=Sof(C66B)=Sof(H66A)=Sof(H66B)=
 Sof(C65B)=Sof(H65A)=Sof(H65B)=Sof(C64B)=Sof(H64A)=Sof(H64B)=1-FVAR(1)
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60C)=Sof(H60D)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=FVAR(1)
 Fixed Sof: C63B(0.25) H63A(0.25) H63B(0.25) H63C(0.25) C62B(0.25) H62A(0.25)
 H62B(0.25) C61B(0.25) H61A(0.25) H61B(0.25) C60B(0.25) H60A(0.25) H60B(0.25)
 C59B(0.25) H59A(0.25) H59B(0.25) H59C(0.25) O1A(0.5) C64A(0.5) H64C(0.5)
 H64D(0.5) C65A(0.5) H65C(0.5) H65D(0.5) C66A(0.5) H66C(0.5) H66D(0.5)
 C67A(0.5) H67C(0.5) H67D(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18(H18), C24(H24), C30(H30), C36(H36), C47(H47), C53(H53)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C62B(H62A,H62B), C61B(H61A,H61B), C60B(H60A,H60B), C60A(H60C,
 H60D), C61A(H61C,H61D), C62A(H62C,H62D), C67B(H67A,H67B), C66B(H66A,H66B),
 C65B(H65A,H65B), C64B(H64A,H64B), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,
 H66D), C67A(H67C,H67D)
6.c Me refined with riding coordinates:
 C63B(H63A,H63B,H63C), C59B(H59A,H59B,H59C)
6.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C43(H43), C44(H44), C45(H45), C46(H46)
6.e Idealised Me refined as rotating group:
 C59A(H59D,H59E,H59F), C63A(H63D,H63E,H63F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.34355(2) 0.52109(2) 0.60244(2) 0.03163(7) Uani 1 1 d . . . . .
Br2 Br 0.54745(2) 0.43740(2) 0.74458(2) 0.02849(6) Uani 1 1 d . . . . .
Cu1 Cu 0.35551(3) 0.39964(2) 0.64271(2) 0.02372(7) Uani 1 1 d . . . . .
Cu2 Cu 0.49440(3) 0.56108(2) 0.72293(2) 0.02532(8) Uani 1 1 d . . . . .
P1 P 0.18518(5) 0.31567(3) 0.64412(3) 0.02006(10) Uani 1 1 d . . . . .
P2 P 0.19395(5) 0.20713(3) 0.56507(3) 0.02117(10) Uani 1 1 d . . . . .
P3 P 0.28850(5) 0.13921(3) 0.63463(3) 0.02245(10) Uani 1 1 d . . . . .
P4 P 0.48576(5) 0.66332(3) 0.80642(3) 0.02348(11) Uani 1 1 d . . . . .
P5 P 0.67154(5) 0.74537(3) 0.81978(3) 0.02486(11) Uani 1 1 d . . . . .
P6 P 0.79773(5) 0.71856(3) 0.91063(3) 0.02510(11) Uani 1 1 d . . . . .
N1 N 0.39532(17) 0.32237(11) 0.55565(10) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.65804(17) 0.62277(11) 0.69923(10) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.18239(19) 0.28734(12) 0.72939(11) 0.0232(4) Uani 1 1 d . . . . .
H1 H 0.2540 0.2601 0.7380 0.028 Uiso 1 1 calc R . . . .
C2 C 0.0632(2) 0.22939(13) 0.73076(12) 0.0283(4) Uani 1 1 d . . . . .
H2A H 0.0470 0.1822 0.6915 0.034 Uiso 1 1 calc R . . . .
H2B H -0.0111 0.2538 0.7245 0.034 Uiso 1 1 calc R . . . .
C3 C 0.0841(3) 0.20670(16) 0.80252(15) 0.0390(6) Uani 1 1 d . . . . .
H3A H 0.0058 0.1732 0.8044 0.047 Uiso 1 1 calc R . . . .
H3B H 0.1515 0.1764 0.8056 0.047 Uiso 1 1 calc R . . . .
C4 C 0.1212(3) 0.27898(17) 0.86655(13) 0.0398(6) Uani 1 1 d . . . . .
H4A H 0.0487 0.3049 0.8675 0.048 Uiso 1 1 calc R . . . .
H4B H 0.1411 0.2620 0.9106 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2364(3) 0.33775(18) 0.86340(13) 0.0400(6) Uani 1 1 d . . . . .
H5A H 0.3117 0.3142 0.8690 0.048 Uiso 1 1 calc R . . . .
H5B H 0.2525 0.3846 0.9029 0.048 Uiso 1 1 calc R . . . .
C6 C 0.2152(2) 0.36180(14) 0.79260(12) 0.0292(4) Uani 1 1 d . . . . .
H6A H 0.2923 0.3968 0.7911 0.035 Uiso 1 1 calc R . . . .
H6B H 0.1453 0.3901 0.7888 0.035 Uiso 1 1 calc R . . . .
C7 C 0.02149(19) 0.32851(12) 0.60372(11) 0.0227(4) Uani 1 1 d . . . . .
H7 H -0.0411 0.2794 0.5964 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0140(2) 0.39636(14) 0.65401(12) 0.0300(4) Uani 1 1 d . . . . .
H8A H -0.0236 0.3812 0.6976 0.036 Uiso 1 1 calc R . . . .
H8B H 0.0550 0.4428 0.6673 0.036 Uiso 1 1 calc R . . . .
C9 C -0.1391(3) 0.41691(18) 0.61843(14) 0.0389(6) Uani 1 1 d . . . . .
H9A H -0.2098 0.3723 0.6097 0.047 Uiso 1 1 calc R . . . .
H9B H -0.1562 0.4618 0.6507 0.047 Uiso 1 1 calc R . . . .
C10 C -0.1315(3) 0.43682(16) 0.54785(14) 0.0368(5) Uani 1 1 d . . . . .
H10A H -0.0646 0.4836 0.5567 0.044 Uiso 1 1 calc R . . . .
H10B H -0.2126 0.4484 0.5260 0.044 Uiso 1 1 calc R . . . .
C11 C -0.1022(2) 0.36771(15) 0.49680(12) 0.0313(5) Uani 1 1 d . . . . .
H11A H -0.0952 0.3817 0.4524 0.038 Uiso 1 1 calc R . . . .
H11B H -0.1722 0.3221 0.4853 0.038 Uiso 1 1 calc R . . . .
C12 C 0.0231(2) 0.34650(14) 0.53071(11) 0.0267(4) Uani 1 1 d . . . . .
H12A H 0.0941 0.3902 0.5372 0.032 Uiso 1 1 calc R . . . .
H12B H 0.0371 0.3005 0.4983 0.032 Uiso 1 1 calc R . . . .
C13 C 0.32224(19) 0.24891(12) 0.52573(11) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.3379(2) 0.20132(13) 0.46277(12) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.2854 0.1513 0.4423 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4330(2) 0.22945(14) 0.43091(12) 0.0296(4) Uani 1 1 d . . . . .
H15 H 0.4452 0.1983 0.3891 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5087(2) 0.30414(15) 0.46218(13) 0.0310(5) Uani 1 1 d . . . . .
H16 H 0.5734 0.3242 0.4423 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4860(2) 0.34834(14) 0.52380(13) 0.0304(4) Uani 1 1 d . . . . .
H17 H 0.5363 0.3990 0.5444 0.036 Uiso 1 1 calc R . . . .
C18 C 0.4556(2) 0.19898(12) 0.67870(11) 0.0244(4) Uani 1 1 d . . . . .
H18 H 0.4486 0.2548 0.6883 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4987(2) 0.18197(14) 0.75263(12) 0.0302(4) Uani 1 1 d . . . . .
H19A H 0.4338 0.1900 0.7795 0.036 Uiso 1 1 calc R . . . .
H19B H 0.5069 0.1271 0.7459 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6275(2) 0.23622(17) 0.79561(13) 0.0365(5) Uani 1 1 d . . . . .
H20A H 0.6170 0.2907 0.8067 0.044 Uiso 1 1 calc R . . . .
H20B H 0.6545 0.2223 0.8407 0.044 Uiso 1 1 calc R . . . .
C21 C 0.7308(2) 0.22884(18) 0.75360(14) 0.0399(6) Uani 1 1 d . . . . .
H21A H 0.7477 0.1757 0.7468 0.048 Uiso 1 1 calc R . . . .
H21B H 0.8099 0.2659 0.7808 0.048 Uiso 1 1 calc R . . . .
C22 C 0.6878(2) 0.24600(15) 0.68028(13) 0.0321(5) Uani 1 1 d . . . . .
H22A H 0.7533 0.2390 0.6537 0.039 Uiso 1 1 calc R . . . .
H22B H 0.6784 0.3007 0.6873 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5599(2) 0.19113(13) 0.63639(12) 0.0261(4) Uani 1 1 d . . . . .
H23A H 0.5707 0.1367 0.6257 0.031 Uiso 1 1 calc R . . . .
H23B H 0.5333 0.2049 0.5912 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3070(2) 0.05340(12) 0.56568(12) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.3612 0.0728 0.5362 0.030 Uiso 1 1 calc R . . . .
C25 C 0.3721(2) -0.00224(13) 0.60459(13) 0.0289(4) Uani 1 1 d . . . . .
H25A H 0.4572 0.0257 0.6331 0.035 Uiso 1 1 calc R . . . .
H25B H 0.3222 -0.0179 0.6369 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3832(2) -0.07584(14) 0.55110(14) 0.0337(5) Uani 1 1 d . . . . .
H26A H 0.4377 -0.0604 0.5208 0.040 Uiso 1 1 calc R . . . .
H26B H 0.4232 -0.1102 0.5770 0.040 Uiso 1 1 calc R . . . .
C27 C 0.2522(3) -0.12099(14) 0.50427(14) 0.0356(5) Uani 1 1 d . . . . .
H27A H 0.1998 -0.1401 0.5341 0.043 Uiso 1 1 calc R . . . .
H27B H 0.2626 -0.1665 0.4698 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1851(3) -0.06793(15) 0.46454(14) 0.0378(5) Uani 1 1 d . . . . .
H28A H 0.0994 -0.0966 0.4376 0.045 Uiso 1 1 calc R . . . .
H28B H 0.2326 -0.0539 0.4306 0.045 Uiso 1 1 calc R . . . .
C29 C 0.1758(2) 0.00789(13) 0.51721(13) 0.0310(5) Uani 1 1 d . . . . .
H29A H 0.1381 0.0421 0.4901 0.037 Uiso 1 1 calc R . . . .
H29B H 0.1192 -0.0060 0.5470 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4801(2) 0.65576(14) 0.89838(12) 0.0277(4) Uani 1 1 d . . . . .
H30 H 0.5628 0.6443 0.9194 0.033 Uiso 1 1 calc R . . . .
C31 C 0.3768(2) 0.58394(15) 0.89560(14) 0.0334(5) Uani 1 1 d . . . . .
H31A H 0.2923 0.5917 0.8744 0.040 Uiso 1 1 calc R . . . .
H31B H 0.3915 0.5363 0.8658 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3819(3) 0.57411(17) 0.97183(16) 0.0452(6) Uani 1 1 d . . . . .
H32A H 0.3138 0.5305 0.9699 0.054 Uiso 1 1 calc R . . . .
H32B H 0.4635 0.5612 0.9910 0.054 Uiso 1 1 calc R . . . .
C33 C 0.3670(3) 0.64884(19) 1.02109(16) 0.0497(7) Uani 1 1 d . . . . .
H33A H 0.3737 0.6414 1.0691 0.060 Uiso 1 1 calc R . . . .
H33B H 0.2825 0.6592 1.0042 0.060 Uiso 1 1 calc R . . . .
C34 C 0.4694(3) 0.71988(18) 1.02388(14) 0.0415(6) Uani 1 1 d . . . . .
H34A H 0.4545 0.7672 1.0539 0.050 Uiso 1 1 calc R . . . .
H34B H 0.5535 0.7119 1.0455 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4681(2) 0.73180(15) 0.94924(13) 0.0313(5) Uani 1 1 d . . . . .
H35A H 0.5389 0.7744 0.9525 0.038 Uiso 1 1 calc R . . . .
H35B H 0.3886 0.7469 0.9301 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3790(2) 0.73174(13) 0.78402(12) 0.0270(4) Uani 1 1 d . . . . .
H36 H 0.4075 0.7817 0.8215 0.032 Uiso 1 1 calc R . . . .
C37 C 0.2379(2) 0.69905(15) 0.77913(13) 0.0321(5) Uani 1 1 d . . . . .
H37A H 0.2289 0.6888 0.8247 0.038 Uiso 1 1 calc R . . . .
H37B H 0.2079 0.6494 0.7423 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1570(2) 0.75875(17) 0.76084(14) 0.0368(5) Uani 1 1 d . . . . .
H38A H 0.1838 0.8071 0.7993 0.044 Uiso 1 1 calc R . . . .
H38B H 0.0673 0.7372 0.7569 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1714(2) 0.77785(16) 0.69009(14) 0.0364(5) Uani 1 1 d . . . . .
H39A H 0.1354 0.7307 0.6508 0.044 Uiso 1 1 calc R . . . .
H39B H 0.1233 0.8182 0.6814 0.044 Uiso 1 1 calc R . . . .
C40 C 0.3107(2) 0.80680(16) 0.69169(14) 0.0367(5) Uani 1 1 d . . . . .
H40A H 0.3431 0.8580 0.7262 0.044 Uiso 1 1 calc R . . . .
H40B H 0.3172 0.8135 0.6447 0.044 Uiso 1 1 calc R . . . .
C41 C 0.3927(2) 0.74875(15) 0.71211(13) 0.0319(5) Uani 1 1 d . . . . .
H41A H 0.4821 0.7706 0.7157 0.038 Uiso 1 1 calc R . . . .
H41B H 0.3668 0.6995 0.6746 0.038 Uiso 1 1 calc R . . . .
C42 C 0.71528(19) 0.69746(13) 0.73641(12) 0.0239(4) Uani 1 1 d . . . . .
C43 C 0.8048(2) 0.74361(14) 0.71232(12) 0.0284(4) Uani 1 1 d . . . . .
H43 H 0.8422 0.7956 0.7382 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8377(2) 0.71123(15) 0.64924(13) 0.0312(5) Uani 1 1 d . . . . .
H44 H 0.8973 0.7413 0.6324 0.037 Uiso 1 1 calc R . . . .
C45 C 0.7811(2) 0.63399(15) 0.61178(13) 0.0305(5) Uani 1 1 d . . . . .
H45 H 0.8026 0.6106 0.5698 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6914(2) 0.59227(14) 0.63849(13) 0.0294(4) Uani 1 1 d . . . . .
H46 H 0.6523 0.5404 0.6130 0.035 Uiso 1 1 calc R . . . .
C47 C 0.8250(2) 0.61624(13) 0.87745(11) 0.0247(4) Uani 1 1 d . . . . .
H47 H 0.7443 0.5856 0.8439 0.030 Uiso 1 1 calc R . . . .
C48 C 0.9306(2) 0.60914(13) 0.83639(12) 0.0273(4) Uani 1 1 d . . . . .
H48A H 0.9112 0.6306 0.7949 0.033 Uiso 1 1 calc R . . . .
H48B H 1.0123 0.6400 0.8673 0.033 Uiso 1 1 calc R . . . .
C49 C 0.9413(2) 0.52267(14) 0.81161(13) 0.0322(5) Uani 1 1 d . . . . .
H49A H 0.8625 0.4929 0.7771 0.039 Uiso 1 1 calc R . . . .
H49B H 1.0113 0.5200 0.7879 0.039 Uiso 1 1 calc R . . . .
C50 C 0.9656(3) 0.48550(16) 0.87518(14) 0.0370(5) Uani 1 1 d . . . . .
H50A H 0.9692 0.4303 0.8580 0.044 Uiso 1 1 calc R . . . .
H50B H 1.0478 0.5126 0.9079 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8590(2) 0.49122(15) 0.91501(13) 0.0334(5) Uani 1 1 d . . . . .
H51A H 0.7779 0.4605 0.8833 0.040 Uiso 1 1 calc R . . . .
H51B H 0.8774 0.4690 0.9561 0.040 Uiso 1 1 calc R . . . .
C52 C 0.8472(2) 0.57696(14) 0.94056(12) 0.0302(4) Uani 1 1 d . . . . .
H52A H 0.9251 0.6064 0.9760 0.036 Uiso 1 1 calc R . . . .
H52B H 0.7760 0.5786 0.9634 0.036 Uiso 1 1 calc R . . . .
C53 C 0.9526(2) 0.78721(13) 0.91869(13) 0.0299(4) Uani 1 1 d . . . . .
H53 H 0.9835 0.7706 0.8753 0.036 Uiso 1 1 calc R . . . .
C54 C 1.0519(2) 0.78150(16) 0.98434(14) 0.0379(5) Uani 1 1 d . . . . .
H54A H 1.0182 0.7933 1.0267 0.045 Uiso 1 1 calc R . . . .
H54B H 1.0660 0.7277 0.9771 0.045 Uiso 1 1 calc R . . . .
C55 C 1.1800(3) 0.83881(18) 0.99679(18) 0.0465(6) Uani 1 1 d . . . . .
H55A H 1.2385 0.8356 1.0400 0.056 Uiso 1 1 calc R . . . .
H55B H 1.2182 0.8237 0.9566 0.056 Uiso 1 1 calc R . . . .
C56 C 1.1611(3) 0.92340(18) 1.00455(19) 0.0511(7) Uani 1 1 d . . . . .
H56A H 1.2427 0.9583 1.0099 0.061 Uiso 1 1 calc R . . . .
H56B H 1.1306 0.9403 1.0474 0.061 Uiso 1 1 calc R . . . .
C57 C 1.0643(3) 0.92938(16) 0.93891(18) 0.0460(6) Uani 1 1 d . . . . .
H57A H 1.0981 0.9165 0.8967 0.055 Uiso 1 1 calc R . . . .
H57B H 1.0513 0.9834 0.9455 0.055 Uiso 1 1 calc R . . . .
C58 C 0.9352(2) 0.87272(14) 0.92716(16) 0.0382(5) Uani 1 1 d . . . . .
H58A H 0.8983 0.8881 0.9678 0.046 Uiso 1 1 calc R . . . .
H58B H 0.8761 0.8765 0.8844 0.046 Uiso 1 1 calc R . . . .
C63B C 0.321(2) 0.9617(12) 0.8481(8) 0.127(5) Uani 0.25 1 d D U P A -2
H63A H 0.2468 0.9574 0.8102 0.191 Uiso 0.25 1 calc R . P A -2
H63B H 0.3734 0.9263 0.8310 0.191 Uiso 0.25 1 calc R . P A -2
H63C H 0.2941 0.9479 0.8882 0.191 Uiso 0.25 1 calc R . P A -2
C62B C 0.400(3) 1.0476(14) 0.8717(15) 0.140(4) Uani 0.25 1 d D U P A -2
H62A H 0.4243 1.0614 0.8304 0.168 Uiso 0.25 1 calc R . P A -2
H62B H 0.3451 1.0830 0.8876 0.168 Uiso 0.25 1 calc R . P A -2
C61B C 0.510(2) 1.0603(7) 0.9270(12) 0.153(4) Uani 0.25 1 d D U P A -2
H61A H 0.5584 1.1139 0.9352 0.184 Uiso 0.25 1 calc R . P A -2
H61B H 0.5641 1.0242 0.9115 0.184 Uiso 0.25 1 calc R . P A -2
C60B C 0.482(2) 1.0483(13) 1.0001(14) 0.156(5) Uani 0.25 1 d D U P A -2
H60A H 0.5171 1.0987 1.0356 0.187 Uiso 0.25 1 calc R . P A -2
H60B H 0.3898 1.0388 0.9934 0.187 Uiso 0.25 1 calc R . P A -2
C59B C 0.5238(17) 0.9922(14) 1.0300(14) 0.111(6) Uani 0.25 1 d D U P A -2
H59A H 0.4972 0.9943 1.0740 0.166 Uiso 0.25 1 calc R . P A -2
H59B H 0.4876 0.9409 0.9974 0.166 Uiso 0.25 1 calc R . P A -2
H59C H 0.6159 1.0012 1.0399 0.166 Uiso 0.25 1 calc R . P A -2
C59A C 0.6457(7) 0.9804(4) 0.7776(4) 0.0790(18) Uani 0.673(5) 1 d D U P B 1
H59D H 0.5576 0.9738 0.7525 0.118 Uiso 0.673(5) 1 calc GR . P B 1
H59E H 0.6741 1.0323 0.8100 0.118 Uiso 0.673(5) 1 calc GR . P B 1
H59F H 0.6529 0.9410 0.8044 0.118 Uiso 0.673(5) 1 calc GR . P B 1
C60A C 0.7313(8) 0.9705(5) 0.7220(5) 0.0934(19) Uani 0.673(5) 1 d D U P B 1
H60C H 0.7043 0.9170 0.6912 0.112 Uiso 0.673(5) 1 calc R . P B 1
H60D H 0.7156 1.0065 0.6918 0.112 Uiso 0.673(5) 1 calc R . P B 1
C61A C 0.8650(7) 0.9848(7) 0.7526(5) 0.0914(19) Uani 0.673(5) 1 d D U P B 1
H61C H 0.8793 0.9518 0.7859 0.110 Uiso 0.673(5) 1 calc R . P B 1
H61D H 0.8925 1.0396 0.7805 0.110 Uiso 0.673(5) 1 calc R . P B 1
C62A C 0.9532(8) 0.9694(5) 0.6993(5) 0.102(2) Uani 0.673(5) 1 d D U P B 1
H62C H 0.9236 0.9153 0.6700 0.122 Uiso 0.673(5) 1 calc R . P B 1
H62D H 0.9418 1.0041 0.6673 0.122 Uiso 0.673(5) 1 calc R . P B 1
C63A C 1.0843(9) 0.9808(5) 0.7303(7) 0.135(4) Uani 0.673(5) 1 d D U P B 1
H63D H 1.1308 0.9781 0.6934 0.202 Uiso 0.673(5) 1 calc GR . P B 1
H63E H 1.0992 0.9402 0.7547 0.202 Uiso 0.673(5) 1 calc GR . P B 1
H63F H 1.1132 1.0318 0.7641 0.202 Uiso 0.673(5) 1 calc GR . P B 1
O1B O 0.7254(13) 0.9628(7) 0.6757(6) 0.106(3) Uani 0.327(5) 1 d D U P B 2
C67B C 0.6589(15) 0.9518(10) 0.7329(8) 0.094(3) Uani 0.327(5) 1 d D U P B 2
H67A H 0.6393 0.8965 0.7338 0.113 Uiso 0.327(5) 1 calc R . P B 2
H67B H 0.5806 0.9724 0.7281 0.113 Uiso 0.327(5) 1 calc R . P B 2
C66B C 0.7602(14) 1.0000(8) 0.7972(6) 0.091(3) Uani 0.327(5) 1 d D U P B 2
H66A H 0.7562 1.0557 0.8059 0.109 Uiso 0.327(5) 1 calc R . P B 2
H66B H 0.7515 0.9822 0.8397 0.109 Uiso 0.327(5) 1 calc R . P B 2
C65B C 0.8816(14) 0.9865(15) 0.7779(8) 0.095(3) Uani 0.327(5) 1 d D U P B 2
H65A H 0.9537 1.0281 0.8072 0.114 Uiso 0.327(5) 1 calc R . P B 2
H65B H 0.8985 0.9358 0.7840 0.114 Uiso 0.327(5) 1 calc R . P B 2
C64B C 0.8585(15) 0.9879(10) 0.7013(8) 0.098(3) Uani 0.327(5) 1 d D U P B 2
H64A H 0.8867 1.0410 0.6966 0.117 Uiso 0.327(5) 1 calc R . P B 2
H64B H 0.9029 0.9522 0.6756 0.117 Uiso 0.327(5) 1 calc R . P B 2
O1A O 0.4179(12) 1.0559(7) 0.9360(7) 0.159(3) Uani 0.5 1 d D U P C -1
C64A C 0.3102(13) 1.0836(6) 0.8975(7) 0.119(3) Uani 0.5 1 d D U P C -1
H64C H 0.3352 1.1381 0.8954 0.143 Uiso 0.5 1 calc R . P C -1
H64D H 0.2369 1.0784 0.9187 0.143 Uiso 0.5 1 calc R . P C -1
C65A C 0.2838(12) 1.0266(7) 0.8249(7) 0.141(4) Uani 0.5 1 d D U P C -1
H65C H 0.2582 1.0511 0.7861 0.169 Uiso 0.5 1 calc R . P C -1
H65D H 0.2197 0.9796 0.8198 0.169 Uiso 0.5 1 calc R . P C -1
C66A C 0.4164(12) 1.0095(6) 0.8302(7) 0.154(4) Uani 0.5 1 d D U P C -1
H66C H 0.4212 0.9708 0.7879 0.185 Uiso 0.5 1 calc R . P C -1
H66D H 0.4814 1.0572 0.8388 0.185 Uiso 0.5 1 calc R . P C -1
C67A C 0.4256(13) 0.9767(7) 0.8945(8) 0.122(3) Uani 0.5 1 d D U P C -1
H67C H 0.3531 0.9349 0.8907 0.147 Uiso 0.5 1 calc R . P C -1
H67D H 0.5066 0.9612 0.9097 0.147 Uiso 0.5 1 calc R . P C -1


_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
Br1 Cu1 2.4534(4) . ?
Br1 Cu2 2.4765(4) . ?
Br2 Cu1 2.4693(4) . ?
Br2 Cu2 2.4441(4) . ?
Cu1 P1 2.1925(6) . ?
Cu1 N1 2.1080(18) . ?
Cu2 P4 2.1890(6) . ?
Cu2 N2 2.1241(18) . ?
P1 P2 2.2187(7) . ?
P1 C1 1.853(2) . ?
P1 C7 1.863(2) . ?
P2 P3 2.2089(7) . ?
P2 C13 1.855(2) . ?
P3 C18 1.879(2) . ?
P3 C24 1.867(2) . ?
P4 P5 2.2254(7) . ?
P4 C30 1.852(2) . ?
P4 C36 1.858(2) . ?
P5 P6 2.2047(8) . ?
P5 C42 1.860(2) . ?
P6 C47 1.874(2) . ?
P6 C53 1.870(2) . ?
N1 C13 1.350(3) . ?
N1 C17 1.342(3) . ?
N2 C42 1.344(3) . ?
N2 C46 1.342(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.529(3) . ?
C1 C6 1.539(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.531(3) . ?
C7 C12 1.537(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.530(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.541(3) . ?
C18 C23 1.539(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.531(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.531(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.533(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.539(3) . ?
C24 C29 1.532(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.521(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.536(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C31 1.541(3) . ?
C30 C35 1.531(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.535(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.510(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.525(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.523(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9800 . ?
C36 C37 1.526(3) . ?
C36 C41 1.536(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.530(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.512(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.522(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9800 . ?
C47 C48 1.534(3) . ?
C47 C52 1.542(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.530(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.527(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.526(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.523(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53 0.9800 . ?
C53 C54 1.537(4) . ?
C53 C58 1.528(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.529(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.518(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.524(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.534(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C63B H63A 0.9600 . ?
C63B H63B 0.9600 . ?
C63B H63C 0.9600 . ?
C63B C62B 1.543(19) . ?
C62B H62A 0.9700 . ?
C62B H62B 0.9700 . ?
C62B C61B 1.40(2) . ?
C61B H61A 0.9700 . ?
C61B H61B 0.9700 . ?
C61B C60B 1.576(19) . ?
C60B H60A 0.9700 . ?
C60B H60B 0.9700 . ?
C60B C59B 1.347(19) . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C59A C60A 1.570(10) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C61A 1.414(11) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.565(10) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.395(11) . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
O1B C67B 1.484(17) . ?
O1B C64B 1.395(17) . ?
C67B H67A 0.9700 . ?
C67B H67B 0.9700 . ?
C67B C66B 1.488(11) . ?
C66B H66A 0.9700 . ?
C66B H66B 0.9700 . ?
C66B C65B 1.482(11) . ?
C65B H65A 0.9700 . ?
C65B H65B 0.9700 . ?
C65B C64B 1.480(11) . ?
C64B H64A 0.9700 . ?
C64B H64B 0.9700 . ?
O1A C64A 1.469(15) . ?
O1A C67A 1.483(15) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C64A C65A 1.500(11) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.504(11) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.490(11) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?

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
Cu1 Br1 Cu2 73.266(12) . . ?
Cu2 Br2 Cu1 73.554(12) . . ?
Br1 Cu1 Br2 104.598(13) . . ?
P1 Cu1 Br1 123.125(19) . . ?
P1 Cu1 Br2 120.464(19) . . ?
N1 Cu1 Br1 103.62(5) . . ?
N1 Cu1 Br2 108.53(5) . . ?
N1 Cu1 P1 93.63(5) . . ?
Br2 Cu2 Br1 104.661(14) . . ?
P4 Cu2 Br1 122.14(2) . . ?
P4 Cu2 Br2 124.98(2) . . ?
N2 Cu2 Br1 100.14(5) . . ?
N2 Cu2 Br2 106.45(5) . . ?
N2 Cu2 P4 92.99(5) . . ?
Cu1 P1 P2 102.25(2) . . ?
C1 P1 Cu1 117.22(7) . . ?
C1 P1 P2 106.40(7) . . ?
C1 P1 C7 108.53(9) . . ?
C7 P1 Cu1 120.00(7) . . ?
C7 P1 P2 99.69(7) . . ?
P3 P2 P1 102.45(3) . . ?
C13 P2 P1 99.75(7) . . ?
C13 P2 P3 104.30(7) . . ?
C18 P3 P2 106.50(7) . . ?
C24 P3 P2 100.80(7) . . ?
C24 P3 C18 105.93(9) . . ?
Cu2 P4 P5 102.30(3) . . ?
C30 P4 Cu2 121.83(8) . . ?
C30 P4 P5 105.16(8) . . ?
C30 P4 C36 106.26(10) . . ?
C36 P4 Cu2 119.92(8) . . ?
C36 P4 P5 97.06(7) . . ?
P6 P5 P4 102.40(3) . . ?
C42 P5 P4 99.18(7) . . ?
C42 P5 P6 107.25(7) . . ?
C47 P6 P5 106.96(7) . . ?
C53 P6 P5 100.85(8) . . ?
C53 P6 C47 105.55(10) . . ?
C13 N1 Cu1 121.26(14) . . ?
C17 N1 Cu1 120.22(15) . . ?
C17 N1 C13 118.15(19) . . ?
C42 N2 Cu2 121.50(14) . . ?
C46 N2 Cu2 119.10(15) . . ?
C46 N2 C42 118.37(19) . . ?
P1 C1 H1 105.5 . . ?
C2 C1 P1 117.35(15) . . ?
C2 C1 H1 105.5 . . ?
C2 C1 C6 111.56(17) . . ?
C6 C1 P1 110.30(15) . . ?
C6 C1 H1 105.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.8(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.2(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.9(2) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.8(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 C1 109.6(2) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
P1 C7 H7 109.4 . . ?
C8 C7 P1 109.75(15) . . ?
C8 C7 H7 109.4 . . ?
C8 C7 C12 110.84(17) . . ?
C12 C7 P1 107.88(14) . . ?
C12 C7 H7 109.4 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.54(19) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(2) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.3(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.76(19) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 C7 112.20(18) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 P2 121.79(15) . . ?
N1 C13 C14 121.46(19) . . ?
C14 C13 P2 116.73(16) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.3(2) . . ?
C17 C16 H16 120.9 . . ?
N1 C17 C16 123.7(2) . . ?
N1 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
P3 C18 H18 106.4 . . ?
C19 C18 P3 108.26(15) . . ?
C19 C18 H18 106.4 . . ?
C23 C18 P3 118.11(15) . . ?
C23 C18 H18 106.4 . . ?
C23 C18 C19 110.67(17) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.16(19) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.2(2) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.7(2) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.5(2) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C18 C23 H23A 109.6 . . ?
C18 C23 H23B 109.6 . . ?
C22 C23 C18 110.25(18) . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
P3 C24 H24 109.3 . . ?
C25 C24 P3 108.60(15) . . ?
C25 C24 H24 109.3 . . ?
C29 C24 P3 110.79(15) . . ?
C29 C24 H24 109.3 . . ?
C29 C24 C25 109.47(18) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.08(19) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.38(19) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.6(2) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.1(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C24 C29 C28 112.52(19) . . ?
C24 C29 H29A 109.1 . . ?
C24 C29 H29B 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
P4 C30 H30 106.0 . . ?
C31 C30 P4 110.64(16) . . ?
C31 C30 H30 106.0 . . ?
C35 C30 P4 115.19(15) . . ?
C35 C30 H30 106.0 . . ?
C35 C30 C31 112.18(18) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 C30 109.9(2) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.3(2) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.4(2) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 111.7(2) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 C30 110.8(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
P4 C36 H36 108.4 . . ?
C37 C36 P4 113.11(16) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C41 109.54(19) . . ?
C41 C36 P4 108.76(14) . . ?
C41 C36 H36 108.4 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.8(2) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.2(2) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.5(2) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.3(2) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C36 C41 H41A 109.3 . . ?
C36 C41 H41B 109.3 . . ?
C40 C41 C36 111.49(19) . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N2 C42 P5 121.24(15) . . ?
N2 C42 C43 121.6(2) . . ?
C43 C42 P5 117.13(17) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.1(2) . . ?
C46 C45 H45 120.9 . . ?
N2 C46 C45 123.4(2) . . ?
N2 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
P6 C47 H47 106.5 . . ?
C48 C47 P6 116.50(15) . . ?
C48 C47 H47 106.5 . . ?
C48 C47 C52 110.87(18) . . ?
C52 C47 P6 109.41(15) . . ?
C52 C47 H47 106.5 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C47 111.04(18) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 111.0(2) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.5(2) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.1(2) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C47 C52 H52A 109.4 . . ?
C47 C52 H52B 109.4 . . ?
C51 C52 C47 111.29(19) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
P6 C53 H53 109.0 . . ?
C54 C53 P6 108.48(16) . . ?
C54 C53 H53 109.0 . . ?
C58 C53 P6 111.29(16) . . ?
C58 C53 H53 109.0 . . ?
C58 C53 C54 109.9(2) . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 111.8(2) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.0(2) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C57 110.6(2) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 111.0(3) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C53 C58 C57 110.9(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.0 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C62B C63B H63A 109.5 . . ?
C62B C63B H63B 109.5 . . ?
C62B C63B H63C 109.5 . . ?
C63B C62B H62A 108.7 . . ?
C63B C62B H62B 108.7 . . ?
H62A C62B H62B 107.6 . . ?
C61B C62B C63B 114.0(17) . . ?
C61B C62B H62A 108.7 . . ?
C61B C62B H62B 108.7 . . ?
C62B C61B H61A 108.8 . . ?
C62B C61B H61B 108.8 . . ?
C62B C61B C60B 113.9(18) . . ?
H61A C61B H61B 107.7 . . ?
C60B C61B H61A 108.8 . . ?
C60B C61B H61B 108.8 . . ?
C61B C60B H60A 106.8 . . ?
C61B C60B H60B 106.8 . . ?
H60A C60B H60B 106.7 . . ?
C59B C60B C61B 122(2) . . ?
C59B C60B H60A 106.8 . . ?
C59B C60B H60B 106.8 . . ?
C60B C59B H59A 109.5 . . ?
C60B C59B H59B 109.5 . . ?
C60B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C60A C59A H59D 109.5 . . ?
C60A C59A H59E 109.5 . . ?
C60A C59A H59F 109.5 . . ?
C59A C60A H60C 108.5 . . ?
C59A C60A H60D 108.5 . . ?
H60C C60A H60D 107.5 . . ?
C61A C60A C59A 115.0(7) . . ?
C61A C60A H60C 108.5 . . ?
C61A C60A H60D 108.5 . . ?
C60A C61A H61C 108.1 . . ?
C60A C61A H61D 108.1 . . ?
C60A C61A C62A 116.8(8) . . ?
H61C C61A H61D 107.3 . . ?
C62A C61A H61C 108.1 . . ?
C62A C61A H61D 108.1 . . ?
C61A C62A H62C 108.2 . . ?
C61A C62A H62D 108.2 . . ?
H62C C62A H62D 107.4 . . ?
C63A C62A C61A 116.2(8) . . ?
C63A C62A H62C 108.2 . . ?
C63A C62A H62D 108.2 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C64B O1B C67B 113.1(11) . . ?
O1B C67B H67A 111.9 . . ?
O1B C67B H67B 111.9 . . ?
O1B C67B C66B 99.6(9) . . ?
H67A C67B H67B 109.6 . . ?
C66B C67B H67A 111.9 . . ?
C66B C67B H67B 111.9 . . ?
C67B C66B H66A 111.1 . . ?
C67B C66B H66B 111.1 . . ?
H66A C66B H66B 109.0 . . ?
C65B C66B C67B 103.5(10) . . ?
C65B C66B H66A 111.1 . . ?
C65B C66B H66B 111.1 . . ?
C66B C65B H65A 111.0 . . ?
C66B C65B H65B 111.0 . . ?
H65A C65B H65B 109.0 . . ?
C64B C65B C66B 103.9(10) . . ?
C64B C65B H65A 111.0 . . ?
C64B C65B H65B 111.0 . . ?
O1B C64B C65B 103.8(10) . . ?
O1B C64B H64A 111.0 . . ?
O1B C64B H64B 111.0 . . ?
C65B C64B H64A 111.0 . . ?
C65B C64B H64B 111.0 . . ?
H64A C64B H64B 109.0 . . ?
C64A O1A C67A 110.1(11) . . ?
O1A C64A H64C 111.9 . . ?
O1A C64A H64D 111.9 . . ?
O1A C64A C65A 99.5(8) . . ?
H64C C64A H64D 109.6 . . ?
C65A C64A H64C 111.9 . . ?
C65A C64A H64D 111.9 . . ?
C64A C65A H65C 112.2 . . ?
C64A C65A H65D 112.2 . . ?
C64A C65A C66A 97.8(6) . . ?
H65C C65A H65D 109.8 . . ?
C66A C65A H65C 112.2 . . ?
C66A C65A H65D 112.2 . . ?
C65A C66A H66C 112.2 . . ?
C65A C66A H66D 112.2 . . ?
H66C C66A H66D 109.8 . . ?
C67A C66A C65A 97.9(7) . . ?
C67A C66A H66C 112.2 . . ?
C67A C66A H66D 112.2 . . ?
O1A C67A C66A 87.5(8) . . ?
O1A C67A H67C 114.1 . . ?
O1A C67A H67D 114.1 . . ?
C66A C67A H67C 114.1 . . ?
C66A C67A H67D 114.1 . . ?
H67C C67A H67D 111.2 . . ?

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
Cu1 P1 C1 C2 179.46(13) . . . . ?
Cu1 P1 C1 C6 50.22(16) . . . . ?
Cu1 P1 C7 C8 -75.79(15) . . . . ?
Cu1 P1 C7 C12 45.08(16) . . . . ?
Cu1 N1 C13 P2 -6.8(2) . . . . ?
Cu1 N1 C13 C14 171.88(15) . . . . ?
Cu1 N1 C17 C16 -173.16(18) . . . . ?
Cu2 P4 C30 C31 -48.79(17) . . . . ?
Cu2 P4 C30 C35 -177.34(13) . . . . ?
Cu2 P4 C36 C37 78.20(17) . . . . ?
Cu2 P4 C36 C41 -43.73(19) . . . . ?
Cu2 N2 C42 P5 10.0(2) . . . . ?
Cu2 N2 C42 C43 -166.69(16) . . . . ?
Cu2 N2 C46 C45 168.07(18) . . . . ?
P1 P2 C13 N1 11.41(18) . . . . ?
P1 P2 C13 C14 -167.33(15) . . . . ?
P1 C1 C2 C3 174.30(16) . . . . ?
P1 C1 C6 C5 -169.79(16) . . . . ?
P1 C7 C8 C9 171.86(17) . . . . ?
P1 C7 C12 C11 -173.28(16) . . . . ?
P2 P1 C1 C2 -66.95(16) . . . . ?
P2 P1 C1 C6 163.81(13) . . . . ?
P2 P1 C7 C8 173.90(13) . . . . ?
P2 P1 C7 C12 -65.23(14) . . . . ?
P2 P3 C18 C19 150.20(13) . . . . ?
P2 P3 C18 C23 -83.10(16) . . . . ?
P2 P3 C24 C25 -179.74(13) . . . . ?
P2 P3 C24 C29 -59.48(15) . . . . ?
P2 C13 C14 C15 -179.80(16) . . . . ?
P3 P2 C13 N1 -94.23(17) . . . . ?
P3 P2 C13 C14 87.03(16) . . . . ?
P3 C18 C19 C20 -173.09(16) . . . . ?
P3 C18 C23 C22 178.37(15) . . . . ?
P3 C24 C25 C26 176.88(15) . . . . ?
P3 C24 C29 C28 -174.30(16) . . . . ?
P4 P5 C42 N2 -16.61(18) . . . . ?
P4 P5 C42 C43 160.20(16) . . . . ?
P4 C30 C31 C32 174.79(17) . . . . ?
P4 C30 C35 C34 -177.84(18) . . . . ?
P4 C36 C37 C38 179.82(16) . . . . ?
P4 C36 C41 C40 -178.13(18) . . . . ?
P5 P4 C30 C31 -164.14(14) . . . . ?
P5 P4 C30 C35 67.32(17) . . . . ?
P5 P4 C36 C37 -173.20(16) . . . . ?
P5 P4 C36 C41 64.87(16) . . . . ?
P5 P6 C47 C48 82.80(16) . . . . ?
P5 P6 C47 C52 -150.49(13) . . . . ?
P5 P6 C53 C54 175.70(15) . . . . ?
P5 P6 C53 C58 54.67(18) . . . . ?
P5 C42 C43 C44 -178.13(17) . . . . ?
P6 P5 C42 N2 89.54(17) . . . . ?
P6 P5 C42 C43 -93.66(17) . . . . ?
P6 C47 C48 C49 -179.23(16) . . . . ?
P6 C47 C52 C51 175.39(16) . . . . ?
P6 C53 C54 C55 -177.43(19) . . . . ?
P6 C53 C58 C57 176.1(2) . . . . ?
N1 C13 C14 C15 1.5(3) . . . . ?
N2 C42 C43 C44 -1.3(3) . . . . ?
C1 P1 C7 C8 62.84(17) . . . . ?
C1 P1 C7 C12 -176.29(14) . . . . ?
C1 C2 C3 C4 54.6(3) . . . . ?
C2 C1 C6 C5 57.9(2) . . . . ?
C2 C3 C4 C5 -53.7(3) . . . . ?
C3 C4 C5 C6 54.4(3) . . . . ?
C4 C5 C6 C1 -56.0(3) . . . . ?
C6 C1 C2 C3 -57.1(2) . . . . ?
C7 P1 C1 C2 39.52(18) . . . . ?
C7 P1 C1 C6 -89.72(16) . . . . ?
C7 C8 C9 C10 -56.0(3) . . . . ?
C8 C7 C12 C11 -53.1(2) . . . . ?
C8 C9 C10 C11 58.0(3) . . . . ?
C9 C10 C11 C12 -57.5(3) . . . . ?
C10 C11 C12 C7 55.7(3) . . . . ?
C12 C7 C8 C9 52.8(3) . . . . ?
C13 N1 C17 C16 0.0(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 N1 0.9(4) . . . . ?
C17 N1 C13 P2 -179.84(16) . . . . ?
C17 N1 C13 C14 -1.2(3) . . . . ?
C18 P3 C24 C25 69.45(16) . . . . ?
C18 P3 C24 C29 -170.29(15) . . . . ?
C18 C19 C20 C21 -56.0(3) . . . . ?
C19 C18 C23 C22 -56.1(2) . . . . ?
C19 C20 C21 C22 55.9(3) . . . . ?
C20 C21 C22 C23 -56.8(3) . . . . ?
C21 C22 C23 C18 56.9(3) . . . . ?
C23 C18 C19 C20 56.0(2) . . . . ?
C24 P3 C18 C19 -103.07(15) . . . . ?
C24 P3 C18 C23 23.62(18) . . . . ?
C24 C25 C26 C27 -58.2(3) . . . . ?
C25 C24 C29 C28 -54.6(3) . . . . ?
C25 C26 C27 C28 57.3(3) . . . . ?
C26 C27 C28 C29 -55.1(3) . . . . ?
C27 C28 C29 C24 54.9(3) . . . . ?
C29 C24 C25 C26 55.8(2) . . . . ?
C30 P4 C36 C37 -65.10(19) . . . . ?
C30 P4 C36 C41 172.97(16) . . . . ?
C30 C31 C32 C33 56.1(3) . . . . ?
C31 C30 C35 C34 54.4(3) . . . . ?
C31 C32 C33 C34 -57.0(3) . . . . ?
C32 C33 C34 C35 56.1(3) . . . . ?
C33 C34 C35 C30 -54.2(3) . . . . ?
C35 C30 C31 C32 -55.1(3) . . . . ?
C36 P4 C30 C31 93.63(17) . . . . ?
C36 P4 C30 C35 -34.91(19) . . . . ?
C36 C37 C38 C39 58.0(3) . . . . ?
C37 C36 C41 C40 57.8(3) . . . . ?
C37 C38 C39 C40 -55.5(3) . . . . ?
C38 C39 C40 C41 53.7(3) . . . . ?
C39 C40 C41 C36 -55.3(3) . . . . ?
C41 C36 C37 C38 -58.7(3) . . . . ?
C42 N2 C46 C45 -0.5(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 1.1(3) . . . . ?
C44 C45 C46 N2 -0.8(4) . . . . ?
C46 N2 C42 P5 178.29(16) . . . . ?
C46 N2 C42 C43 1.6(3) . . . . ?
C47 P6 C53 C54 -73.10(18) . . . . ?
C47 P6 C53 C58 165.87(17) . . . . ?
C47 C48 C49 C50 -56.4(3) . . . . ?
C48 C47 C52 C51 -54.8(2) . . . . ?
C48 C49 C50 C51 57.3(3) . . . . ?
C49 C50 C51 C52 -57.2(3) . . . . ?
C50 C51 C52 C47 56.1(3) . . . . ?
C52 C47 C48 C49 54.8(2) . . . . ?
C53 P6 C47 C48 -24.01(19) . . . . ?
C53 P6 C47 C52 102.70(16) . . . . ?
C53 C54 C55 C56 56.1(3) . . . . ?
C54 C53 C58 C57 55.9(3) . . . . ?
C54 C55 C56 C57 -56.3(3) . . . . ?
C55 C56 C57 C58 57.2(3) . . . . ?
C56 C57 C58 C53 -57.5(3) . . . . ?
C58 C53 C54 C55 -55.5(3) . . . . ?
C63B C62B C61B C60B -64(3) . . . . ?
C62B C61B C60B C59B 118(2) . . . . ?
C59A C60A C61A C62A 175.5(7) . . . . ?
C60A C61A C62A C63A -177.6(9) . . . . ?
O1B C67B C66B C65B -35.5(16) . . . . ?
C67B O1B C64B C65B 5(2) . . . . ?
C67B C66B C65B C64B 40.5(19) . . . . ?
C66B C65B C64B O1B -28(2) . . . . ?
C64B O1B C67B C66B 19.3(18) . . . . ?
O1A C64A C65A C66A -26.1(11) . . . . ?
C64A O1A C67A C66A 49.0(10) . . . . ?
C64A C65A C66A C67A 60.0(10) . . . . ?
C65A C66A C67A O1A -63.8(9) . . . . ?
C67A O1A C64A C65A -14.9(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_9a2CuOTf
_database_code_depnum_ccdc_archive 'CCDC 1950479'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Cu N2 P6, C5 H12, C F3 O3 S'
_chemical_formula_sum            'C64 H108 Cu F3 N2 O3 P6 S'
_chemical_formula_weight         1291.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C244 H408 Cu4 F4 N30 O8 S24 P1 '
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'
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.16325(10)
_cell_length_b                   25.8990(2)
_cell_length_c                   26.5556(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3487(10)
_cell_angle_gamma                90
_cell_volume                     6897.07(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25072
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3150
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0608
0 -1 1 0.0828
0 -1 -1 0.1020
1 4 5 0.0839
0 1 1 0.1064
-1 0 1 0.1053
1 0 0 0.2086
1 -11 -13 0.1013

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.144
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -1.0001 -0.0817 0.0173 0.0049
-0.0000 -1.0000 1.0001 0.0817 -0.0173 -0.0049
0.0000 -1.0000 -1.0000 0.0127 0.0345 0.0750
1.0000 4.0000 5.0000 -0.0260 -0.3094 -0.2911
-0.0000 1.0000 1.0000 -0.0127 -0.0345 -0.0750
-1.0000 0.0000 1.0000 0.0444 0.1194 -0.0889
1.0000 -0.0000 0.0001 -0.0099 -0.1453 0.0490
1.0000 -11.0000 -12.9998 0.0604 0.2864 0.9543

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41516
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.632
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  64.00   0.50    1.00    --   42.50 -38.00 120.00  186
  2  ω     78.00 115.00   0.50    1.00    --   42.50  38.00  90.00   74
  3  ω    152.00 178.00   0.50    4.00    --  111.00  77.00 -30.00   52
  4  ω    123.00 161.00   0.50    4.00    --  111.00 125.00  30.00   76
  5  ω     93.00 167.00   0.50    4.00    --  111.00  45.00-120.00  148
  6  ω    144.00 177.00   0.50    4.00    --  111.00  45.00-150.00   66
  7  ω    113.00 178.00   0.50    4.00    --  111.00 125.00-120.00  130
  8  ω     87.00 142.00   0.50    4.00    --  111.00  45.00-150.00  110
  9  ω     86.00 111.00   0.50    4.00    --  111.00  77.00 -30.00   50
 10  ω     85.00 141.00   0.50    4.00    --  111.00  63.00  31.00  112
 11  ω     85.00 138.00   0.50    4.00    --  111.00 -61.00 120.00  106
 12  ω     83.00 114.00   0.50    4.00    --  111.00-125.00 150.00   62
 13  ω     54.00 106.00   0.50    4.00    --  111.00 -94.00 150.00  104
 14  ω     25.00  66.00   0.50    1.00    --   42.50-125.00 -30.00   82
 15  ω     36.00 106.00   0.50    4.00    --  111.00 -30.00 -90.00  140
 16  ω     78.00 109.00   0.50    4.00    --  111.00 -94.00 -30.00   62
 17  ω     36.00 156.00   0.50    4.00    --  111.00   0.00-150.00  240
 18  ω   -109.00 -76.00   0.50    1.00    --  -38.50 -57.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098688000
_diffrn_orient_matrix_UB_12      -0.0472007000
_diffrn_orient_matrix_UB_13      0.0345322000
_diffrn_orient_matrix_UB_21      -0.1453002000
_diffrn_orient_matrix_UB_22      -0.0086364000
_diffrn_orient_matrix_UB_23      -0.0259012000
_diffrn_orient_matrix_UB_31      0.0489751000
_diffrn_orient_matrix_UB_32      -0.0350850000
_diffrn_orient_matrix_UB_33      -0.0399569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13572
_reflns_number_total             14152
_reflns_odcompleteness_completeness 98.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+10.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C66
 -2.5 with sigma of 0.02
 C69-C68 \\sim C68-C67 \\sim C66-C67 \\sim C65-C66
 with sigma of 0.01
 C65-C67 \\sim C67-C69
 with sigma of 0.01
 C63-C64 \\sim C63-C62 \\sim C61-C62 \\sim C61-C60
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B \\sim O3B \\sim C59B
\\sim S1A \\sim F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim O3A \\sim
C59A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C59B)=1-
 FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C59A)=
 FVAR(1)
 Fixed Sof: C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C66(0.5) H66A(0.5)
 H66B(0.5) C67(0.5) H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5)
 H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5)
 C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18(H18), C24(H24), C30(H30), C36(H36), C47(H47), C53(H53)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25B,H25A),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C43(H43), C44(H44), C45(H45), C46(H46)
5.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C60(H60A,H60B,H60C), C64(H64A,H64B,
 H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72370(4) 0.61109(2) 0.67176(2) 0.02345(9) Uani 1 1 d . . . . .
P1 P 0.76245(6) 0.69524(2) 0.65998(2) 0.02309(13) Uani 1 1 d . . . . .
P2 P 0.73812(6) 0.69434(2) 0.57661(2) 0.02392(13) Uani 1 1 d . . . . .
P3 P 0.87176(6) 0.75570(2) 0.55431(2) 0.02571(13) Uani 1 1 d . . . . .
P4 P 0.74673(6) 0.57677(2) 0.75016(2) 0.02282(12) Uani 1 1 d . . . . .
P5 P 0.57151(6) 0.52562(2) 0.74464(2) 0.02605(13) Uani 1 1 d . . . . .
P6 P 0.66278(7) 0.44776(2) 0.74247(3) 0.03076(15) Uani 1 1 d . . . . .
N1 N 0.8134(2) 0.59468(8) 0.60690(8) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.5403(2) 0.57425(8) 0.64911(8) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.6533(2) 0.74927(9) 0.67319(9) 0.0262(5) Uani 1 1 d . . . . .
H1 H 0.6607 0.7517 0.7104 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5071(3) 0.73747(10) 0.65232(11) 0.0307(5) Uani 1 1 d . . . . .
H2A H 0.4964 0.7330 0.6156 0.037 Uiso 1 1 calc R . . . .
H2B H 0.4816 0.7055 0.6671 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4160(3) 0.78104(11) 0.66475(12) 0.0381(6) Uani 1 1 d . . . . .
H3A H 0.4192 0.7830 0.7014 0.046 Uiso 1 1 calc R . . . .
H3B H 0.3248 0.7735 0.6493 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4579(3) 0.83306(12) 0.64506(14) 0.0429(7) Uani 1 1 d . . . . .
H4A H 0.4488 0.8321 0.6081 0.051 Uiso 1 1 calc R . . . .
H4B H 0.4003 0.8601 0.6543 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6026(3) 0.84484(11) 0.66800(13) 0.0401(7) Uani 1 1 d . . . . .
H5A H 0.6108 0.8476 0.7048 0.048 Uiso 1 1 calc R . . . .
H5B H 0.6290 0.8776 0.6549 0.048 Uiso 1 1 calc R . . . .
C6 C 0.6939(3) 0.80197(10) 0.65441(11) 0.0307(5) Uani 1 1 d . . . . .
H6A H 0.7852 0.8095 0.6698 0.037 Uiso 1 1 calc R . . . .
H6B H 0.6900 0.8009 0.6177 0.037 Uiso 1 1 calc R . . . .
C7 C 0.9352(3) 0.71508(10) 0.68758(10) 0.0291(5) Uani 1 1 d . . . . .
H7 H 0.9653 0.7413 0.6654 0.035 Uiso 1 1 calc R . . . .
C8 C 0.9429(3) 0.73792(11) 0.74137(11) 0.0361(6) Uani 1 1 d . . . . .
H8A H 0.8864 0.7683 0.7399 0.043 Uiso 1 1 calc R . . . .
H8B H 0.9106 0.7128 0.7636 0.043 Uiso 1 1 calc R . . . .
C9 C 1.0863(3) 0.75264(12) 0.76301(12) 0.0442(7) Uani 1 1 d . . . . .
H9A H 1.1167 0.7791 0.7417 0.053 Uiso 1 1 calc R . . . .
H9B H 1.0896 0.7669 0.7970 0.053 Uiso 1 1 calc R . . . .
C10 C 1.1783(3) 0.70639(13) 0.76556(12) 0.0443(7) Uani 1 1 d . . . . .
H10A H 1.1529 0.6812 0.7892 0.053 Uiso 1 1 calc R . . . .
H10B H 1.2691 0.7172 0.7781 0.053 Uiso 1 1 calc R . . . .
C11 C 1.1717(3) 0.68164(13) 0.71305(12) 0.0422(7) Uani 1 1 d . . . . .
H11A H 1.2254 0.6505 0.7161 0.051 Uiso 1 1 calc R . . . .
H11B H 1.2085 0.7053 0.6906 0.051 Uiso 1 1 calc R . . . .
C12 C 1.0282(3) 0.66829(11) 0.68977(11) 0.0323(5) Uani 1 1 d . . . . .
H12A H 0.9957 0.6413 0.7099 0.039 Uiso 1 1 calc R . . . .
H12B H 1.0267 0.6551 0.6555 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8010(2) 0.62858(10) 0.56770(9) 0.0261(5) Uani 1 1 d . . . . .
C14 C 0.8251(3) 0.61402(11) 0.51943(10) 0.0345(6) Uani 1 1 d . . . . .
H14 H 0.8133 0.6375 0.4926 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8667(3) 0.56417(12) 0.51207(11) 0.0401(7) Uani 1 1 d . . . . .
H15 H 0.8830 0.5538 0.4801 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8841(3) 0.52972(11) 0.55238(11) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.9141 0.4963 0.5483 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8556(3) 0.54634(10) 0.59872(10) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.8660 0.5231 0.6258 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7637(3) 0.78305(10) 0.49674(10) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.8169 0.8104 0.4844 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6393(3) 0.81004(11) 0.50975(11) 0.0365(6) Uani 1 1 d . . . . .
H19A H 0.6657 0.8351 0.5367 0.044 Uiso 1 1 calc R . . . .
H19B H 0.5821 0.7847 0.5222 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5617(3) 0.83747(13) 0.46298(13) 0.0462(7) Uani 1 1 d . . . . .
H20A H 0.4790 0.8510 0.4715 0.055 Uiso 1 1 calc R . . . .
H20B H 0.6138 0.8663 0.4538 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5305(3) 0.80119(14) 0.41776(13) 0.0484(8) Uani 1 1 d . . . . .
H21A H 0.4685 0.7749 0.4253 0.058 Uiso 1 1 calc R . . . .
H21B H 0.4880 0.8204 0.3882 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6548(3) 0.77547(14) 0.40544(11) 0.0444(7) Uani 1 1 d . . . . .
H22A H 0.7137 0.8014 0.3949 0.053 Uiso 1 1 calc R . . . .
H22B H 0.6308 0.7515 0.3774 0.053 Uiso 1 1 calc R . . . .
C23 C 0.7271(3) 0.74652(12) 0.45170(10) 0.0367(6) Uani 1 1 d . . . . .
H23A H 0.8074 0.7308 0.4433 0.044 Uiso 1 1 calc R . . . .
H23B H 0.6702 0.7192 0.4609 0.044 Uiso 1 1 calc R . . . .
C24 C 1.0105(3) 0.72657(10) 0.52565(10) 0.0302(5) Uani 1 1 d . . . . .
H24 H 0.9746 0.7012 0.4996 0.036 Uiso 1 1 calc R . . . .
C25 C 1.0790(3) 0.77083(12) 0.50102(11) 0.0362(6) Uani 1 1 d . . . . .
H25B H 1.0166 0.7856 0.4733 0.043 Uiso 1 1 calc R . . . .
H25A H 1.1047 0.7977 0.5261 0.043 Uiso 1 1 calc R . . . .
C26 C 1.2022(3) 0.75176(14) 0.48065(12) 0.0427(7) Uani 1 1 d . . . . .
H26A H 1.1758 0.7267 0.4538 0.051 Uiso 1 1 calc R . . . .
H26B H 1.2445 0.7805 0.4662 0.051 Uiso 1 1 calc R . . . .
C27 C 1.3002(3) 0.72729(13) 0.52286(12) 0.0407(7) Uani 1 1 d . . . . .
H27A H 1.3309 0.7530 0.5487 0.049 Uiso 1 1 calc R . . . .
H27B H 1.3769 0.7147 0.5091 0.049 Uiso 1 1 calc R . . . .
C28 C 1.2358(3) 0.68283(12) 0.54698(12) 0.0402(6) Uani 1 1 d . . . . .
H28A H 1.2990 0.6687 0.5749 0.048 Uiso 1 1 calc R . . . .
H28B H 1.2127 0.6557 0.5219 0.048 Uiso 1 1 calc R . . . .
C29 C 1.1099(3) 0.70046(11) 0.56709(11) 0.0339(6) Uani 1 1 d . . . . .
H29A H 1.0678 0.6708 0.5801 0.041 Uiso 1 1 calc R . . . .
H29B H 1.1348 0.7244 0.5951 0.041 Uiso 1 1 calc R . . . .
C30 C 0.8969(2) 0.54121(10) 0.78233(10) 0.0276(5) Uani 1 1 d . . . . .
H30 H 0.8690 0.5141 0.8041 0.033 Uiso 1 1 calc R . . . .
C31 C 0.9670(3) 0.51632(10) 0.74129(10) 0.0296(5) Uani 1 1 d . . . . .
H31A H 0.9083 0.4908 0.7227 0.035 Uiso 1 1 calc R . . . .
H31B H 0.9849 0.5426 0.7173 0.035 Uiso 1 1 calc R . . . .
C32 C 1.0975(3) 0.49049(12) 0.76456(13) 0.0413(7) Uani 1 1 d . . . . .
H32A H 1.1400 0.4759 0.7376 0.050 Uiso 1 1 calc R . . . .
H32B H 1.0793 0.4626 0.7868 0.050 Uiso 1 1 calc R . . . .
C33 C 1.1914(3) 0.52946(14) 0.79513(14) 0.0499(8) Uani 1 1 d . . . . .
H33A H 1.2731 0.5123 0.8103 0.060 Uiso 1 1 calc R . . . .
H33B H 1.2141 0.5563 0.7726 0.060 Uiso 1 1 calc R . . . .
C34 C 1.1250(3) 0.55341(14) 0.83688(13) 0.0451(7) Uani 1 1 d . . . . .
H34A H 1.1840 0.5791 0.8550 0.054 Uiso 1 1 calc R . . . .
H34B H 1.1100 0.5268 0.8611 0.054 Uiso 1 1 calc R . . . .
C35 C 0.9923(3) 0.57873(11) 0.81531(10) 0.0328(5) Uani 1 1 d . . . . .
H35A H 1.0088 0.6083 0.7948 0.039 Uiso 1 1 calc R . . . .
H35B H 0.9502 0.5911 0.8433 0.039 Uiso 1 1 calc R . . . .
C36 C 0.7042(3) 0.62299(10) 0.79860(10) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.7813 0.6459 0.8071 0.034 Uiso 1 1 calc R . . . .
C37 C 0.5872(3) 0.65708(10) 0.77517(10) 0.0309(5) Uani 1 1 d . . . . .
H37A H 0.6047 0.6713 0.7431 0.037 Uiso 1 1 calc R . . . .
H37B H 0.5067 0.6364 0.7682 0.037 Uiso 1 1 calc R . . . .
C38 C 0.5669(3) 0.70107(12) 0.81147(12) 0.0400(6) Uani 1 1 d . . . . .
H38A H 0.6455 0.7229 0.8168 0.048 Uiso 1 1 calc R . . . .
H38B H 0.4916 0.7220 0.7964 0.048 Uiso 1 1 calc R . . . .
C39 C 0.5417(4) 0.67990(15) 0.86218(12) 0.0496(8) Uani 1 1 d . . . . .
H39A H 0.4582 0.6610 0.8572 0.060 Uiso 1 1 calc R . . . .
H39B H 0.5340 0.7083 0.8853 0.060 Uiso 1 1 calc R . . . .
C40 C 0.6549(3) 0.64399(15) 0.88586(12) 0.0481(8) Uani 1 1 d . . . . .
H40A H 0.6336 0.6294 0.9172 0.058 Uiso 1 1 calc R . . . .
H40B H 0.7365 0.6638 0.8943 0.058 Uiso 1 1 calc R . . . .
C41 C 0.6769(3) 0.60008(12) 0.84910(10) 0.0371(6) Uani 1 1 d . . . . .
H41A H 0.7520 0.5790 0.8642 0.045 Uiso 1 1 calc R . . . .
H41B H 0.5984 0.5783 0.8429 0.045 Uiso 1 1 calc R . . . .
C42 C 0.4885(2) 0.54024(9) 0.67946(10) 0.0275(5) Uani 1 1 d . . . . .
C43 C 0.3669(3) 0.51574(11) 0.66278(12) 0.0368(6) Uani 1 1 d . . . . .
H43 H 0.3305 0.4940 0.6848 0.044 Uiso 1 1 calc R . . . .
C44 C 0.3004(3) 0.52368(12) 0.61382(14) 0.0458(7) Uani 1 1 d . . . . .
H44 H 0.2203 0.5069 0.6022 0.055 Uiso 1 1 calc R . . . .
C45 C 0.3560(3) 0.55729(13) 0.58226(13) 0.0472(8) Uani 1 1 d . . . . .
H45 H 0.3146 0.5631 0.5489 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4738(3) 0.58181(11) 0.60155(11) 0.0367(6) Uani 1 1 d . . . . .
H46 H 0.5094 0.6049 0.5805 0.044 Uiso 1 1 calc R . . . .
C47 C 0.5901(3) 0.42042(10) 0.67945(12) 0.0350(6) Uani 1 1 d . . . . .
H47 H 0.4944 0.4279 0.6723 0.042 Uiso 1 1 calc R . . . .
C48 C 0.6589(3) 0.44425(12) 0.63751(12) 0.0413(7) Uani 1 1 d . . . . .
H48A H 0.6463 0.4814 0.6370 0.050 Uiso 1 1 calc R . . . .
H48B H 0.7539 0.4374 0.6449 0.050 Uiso 1 1 calc R . . . .
C49 C 0.6017(5) 0.42184(17) 0.58542(15) 0.0631(10) Uani 1 1 d . . . . .
H49A H 0.6465 0.4371 0.5595 0.076 Uiso 1 1 calc R . . . .
H49B H 0.5076 0.4301 0.5773 0.076 Uiso 1 1 calc R . . . .
C50 C 0.6201(5) 0.36307(17) 0.58550(18) 0.0726(13) Uani 1 1 d . . . . .
H50A H 0.5780 0.3491 0.5530 0.087 Uiso 1 1 calc R . . . .
H50B H 0.7145 0.3550 0.5898 0.087 Uiso 1 1 calc R . . . .
C51 C 0.5592(4) 0.33805(14) 0.62845(18) 0.0663(12) Uani 1 1 d . . . . .
H51A H 0.4631 0.3421 0.6214 0.080 Uiso 1 1 calc R . . . .
H51B H 0.5789 0.3014 0.6294 0.080 Uiso 1 1 calc R . . . .
C52 C 0.6118(3) 0.36152(11) 0.68045(15) 0.0478(8) Uani 1 1 d . . . . .
H52A H 0.7062 0.3541 0.6896 0.057 Uiso 1 1 calc R . . . .
H52B H 0.5660 0.3462 0.7061 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5717(3) 0.41459(10) 0.78882(12) 0.0389(7) Uani 1 1 d . . . . .
H53 H 0.6057 0.3791 0.7916 0.047 Uiso 1 1 calc R . . . .
C54 C 0.6109(3) 0.43851(13) 0.84189(13) 0.0456(7) Uani 1 1 d . . . . .
H54A H 0.5788 0.4738 0.8414 0.055 Uiso 1 1 calc R . . . .
H54B H 0.7074 0.4392 0.8507 0.055 Uiso 1 1 calc R . . . .
C55 C 0.5523(4) 0.40753(15) 0.88223(15) 0.0599(10) Uani 1 1 d . . . . .
H55A H 0.5918 0.3734 0.8853 0.072 Uiso 1 1 calc R . . . .
H55B H 0.5739 0.4246 0.9151 0.072 Uiso 1 1 calc R . . . .
C56 C 0.4019(4) 0.40272(15) 0.86805(16) 0.0642(11) Uani 1 1 d . . . . .
H56A H 0.3683 0.3810 0.8929 0.077 Uiso 1 1 calc R . . . .
H56B H 0.3617 0.4366 0.8691 0.077 Uiso 1 1 calc R . . . .
C57 C 0.3622(4) 0.37998(15) 0.81576(17) 0.0643(11) Uani 1 1 d . . . . .
H57A H 0.2657 0.3799 0.8072 0.077 Uiso 1 1 calc R . . . .
H57B H 0.3924 0.3444 0.8160 0.077 Uiso 1 1 calc R . . . .
C58 C 0.4205(3) 0.40995(12) 0.77483(14) 0.0447(7) Uani 1 1 d . . . . .
H58A H 0.3983 0.3924 0.7423 0.054 Uiso 1 1 calc R . . . .
H58B H 0.3813 0.4442 0.7712 0.054 Uiso 1 1 calc R . . . .
C65 C 0.973(2) 0.5556(6) 1.0575(6) 0.129(5) Uani 0.5 1 d D U P A -1
H65A H 0.8825 0.5655 1.0451 0.194 Uiso 0.5 1 calc GR . P A -1
H65B H 1.0318 0.5830 1.0510 0.194 Uiso 0.5 1 calc GR . P A -1
H65C H 0.9836 0.5493 1.0935 0.194 Uiso 0.5 1 calc GR . P A -1
C66 C 1.0082(17) 0.5045(6) 1.0290(6) 0.135(4) Uani 0.5 1 d D U P A -1
H66A H 0.9795 0.4737 1.0449 0.161 Uiso 0.5 1 calc R . P A -1
H66B H 1.1028 0.5022 1.0276 0.161 Uiso 0.5 1 calc R . P A -1
C67 C 0.9214(17) 0.5146(7) 0.9733(6) 0.144(4) Uani 0.5 1 d D U P A -1
H67A H 0.8270 0.5159 0.9753 0.173 Uiso 0.5 1 calc R . P A -1
H67B H 0.9471 0.5469 0.9591 0.173 Uiso 0.5 1 calc R . P A -1
C68 C 0.9533(18) 0.4671(8) 0.9394(7) 0.152(5) Uani 0.5 1 d D U P A -1
H68A H 0.9587 0.4777 0.9048 0.183 Uiso 0.5 1 calc R . P A -1
H68B H 0.8873 0.4400 0.9387 0.183 Uiso 0.5 1 calc R . P A -1
C69 C 1.0966(18) 0.4492(7) 0.9696(8) 0.170(7) Uani 0.5 1 d D U P A -1
H69A H 1.1660 0.4659 0.9550 0.255 Uiso 0.5 1 calc GR . P A -1
H69B H 1.1053 0.4124 0.9667 0.255 Uiso 0.5 1 calc GR . P A -1
H69C H 1.1040 0.4585 1.0049 0.255 Uiso 0.5 1 calc GR . P A -1
C60 C 0.4070(12) 0.5817(5) 0.9487(6) 0.066(3) Uani 0.5 1 d D U P B -1
H60A H 0.3243 0.5980 0.9348 0.099 Uiso 0.5 1 calc GR . P B -1
H60B H 0.4597 0.5769 0.9222 0.099 Uiso 0.5 1 calc GR . P B -1
H60C H 0.4548 0.6032 0.9750 0.099 Uiso 0.5 1 calc GR . P B -1
C61 C 0.3788(11) 0.5293(5) 0.9713(5) 0.091(3) Uani 0.5 1 d D U P B -1
H61A H 0.3363 0.5066 0.9444 0.109 Uiso 0.5 1 calc R . P B -1
H61B H 0.3189 0.5337 0.9959 0.109 Uiso 0.5 1 calc R . P B -1
C62 C 0.5103(19) 0.5053(8) 0.9975(12) 0.086(3) Uani 0.5 1 d D U P B -1
H62A H 0.5692 0.4986 0.9729 0.103 Uiso 0.5 1 calc R . P B -1
H62B H 0.5553 0.5280 1.0238 0.103 Uiso 0.5 1 calc R . P B -1
C63 C 0.4699(14) 0.4548(5) 1.0206(5) 0.107(3) Uani 0.5 1 d D U P B -1
H63A H 0.4235 0.4320 0.9947 0.129 Uiso 0.5 1 calc R . P B -1
H63B H 0.4139 0.4611 1.0463 0.129 Uiso 0.5 1 calc R . P B -1
C64 C 0.6059(19) 0.4327(9) 1.0444(10) 0.149(8) Uani 0.5 1 d D U P B -1
H64A H 0.6571 0.4252 1.0179 0.224 Uiso 0.5 1 calc GR . P B -1
H64B H 0.5931 0.4015 1.0626 0.224 Uiso 0.5 1 calc GR . P B -1
H64C H 0.6527 0.4575 1.0675 0.224 Uiso 0.5 1 calc GR . P B -1
S1B S 1.0905(13) 0.3900(5) 0.6236(6) 0.0454(18) Uani 0.415(4) 1 d . U P C 2
F1B F 1.1314(6) 0.3194(3) 0.6966(3) 0.0605(15) Uani 0.415(4) 1 d . U P C 2
F2B F 0.9973(8) 0.3807(3) 0.7087(3) 0.084(2) Uani 0.415(4) 1 d . U P C 2
F3B F 0.9315(8) 0.3219(3) 0.6548(3) 0.0633(19) Uani 0.415(4) 1 d . U P C 2
O1B O 1.1191(10) 0.3489(3) 0.5895(3) 0.077(2) Uani 0.415(4) 1 d . U P C 2
O2B O 1.2079(9) 0.4123(3) 0.6501(4) 0.086(2) Uani 0.415(4) 1 d . U P C 2
O3B O 0.9835(10) 0.4194(4) 0.6042(4) 0.091(3) Uani 0.415(4) 1 d . U P C 2
C59B C 1.0401(15) 0.3495(6) 0.6746(6) 0.043(2) Uani 0.415(4) 1 d . U P C 2
S1A S 1.0885(7) 0.3910(4) 0.6189(4) 0.0358(9) Uani 0.585(4) 1 d . U P C 1
F1A F 0.9547(5) 0.3387(2) 0.6783(2) 0.0593(13) Uani 0.585(4) 1 d . U P C 1
F2A F 1.1259(5) 0.30076(15) 0.6595(3) 0.0787(15) Uani 0.585(4) 1 d . U P C 1
F3A F 1.1509(5) 0.3609(2) 0.71262(16) 0.0870(16) Uani 0.585(4) 1 d . U P C 1
O1A O 1.0364(6) 0.43847(17) 0.6361(2) 0.0657(14) Uani 0.585(4) 1 d . U P C 1
O2A O 1.0019(6) 0.3695(3) 0.57628(17) 0.0794(18) Uani 0.585(4) 1 d . U P C 1
O3A O 1.2238(4) 0.39214(19) 0.6134(2) 0.0582(13) Uani 0.585(4) 1 d . U P C 1
C59A C 1.0766(8) 0.3468(5) 0.6686(4) 0.0423(17) Uani 0.585(4) 1 d . U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2455(7) . ?
Cu1 P4 2.2408(7) . ?
Cu1 N1 2.119(2) . ?
Cu1 N2 2.093(2) . ?
P1 P2 2.1878(8) . ?
P1 C1 1.854(3) . ?
P1 C7 1.862(3) . ?
P2 P3 2.2321(8) . ?
P2 C13 1.848(3) . ?
P3 C18 1.870(3) . ?
P3 C24 1.867(3) . ?
P4 P5 2.2052(8) . ?
P4 C30 1.866(3) . ?
P4 C36 1.859(2) . ?
P5 P6 2.2243(8) . ?
P5 C42 1.838(3) . ?
P6 C47 1.856(3) . ?
P6 C53 1.866(3) . ?
N1 C13 1.352(3) . ?
N1 C17 1.352(3) . ?
N2 C42 1.357(3) . ?
N2 C46 1.346(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.529(4) . ?
C1 C6 1.533(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.529(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.528(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.528(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.536(4) . ?
C7 C12 1.532(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.526(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.514(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.529(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.533(4) . ?
C18 C23 1.523(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.510(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.541(4) . ?
C24 C29 1.526(4) . ?
C25 H25B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 C26 1.524(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.513(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.534(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C31 1.537(3) . ?
C30 C35 1.542(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.524(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.529(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.524(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9800 . ?
C36 C37 1.530(4) . ?
C36 C41 1.532(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.514(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.533(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.538(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9800 . ?
C47 C48 1.538(4) . ?
C47 C52 1.541(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.526(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.533(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.528(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.524(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53 0.9800 . ?
C53 C54 1.532(5) . ?
C53 C58 1.526(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.534(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.518(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.502(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.531(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C66 1.594(12) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.615(12) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.589(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.612(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.530(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.534(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.529(12) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.535(12) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
S1B O1B 1.456(16) . ?
S1B O2B 1.408(15) . ?
S1B O3B 1.358(16) . ?
S1B C59B 1.85(2) . ?
F1B C59B 1.278(17) . ?
F2B C59B 1.337(16) . ?
F3B C59B 1.347(17) . ?
S1A O1A 1.441(11) . ?
S1A O2A 1.430(10) . ?
S1A O3A 1.407(8) . ?
S1A C59A 1.767(15) . ?
F1A C59A 1.322(9) . ?
F2A C59A 1.331(12) . ?
F3A C59A 1.334(12) . ?

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
P4 Cu1 P1 121.34(3) . . ?
N1 Cu1 P1 88.46(6) . . ?
N1 Cu1 P4 132.99(6) . . ?
N2 Cu1 P1 124.79(6) . . ?
N2 Cu1 P4 92.29(6) . . ?
N2 Cu1 N1 98.95(8) . . ?
P2 P1 Cu1 97.88(3) . . ?
C1 P1 Cu1 125.60(8) . . ?
C1 P1 P2 103.10(8) . . ?
C1 P1 C7 105.81(12) . . ?
C7 P1 Cu1 112.87(8) . . ?
C7 P1 P2 110.22(8) . . ?
P1 P2 P3 106.70(3) . . ?
C13 P2 P1 98.90(8) . . ?
C13 P2 P3 112.60(8) . . ?
C18 P3 P2 100.65(8) . . ?
C24 P3 P2 110.66(9) . . ?
C24 P3 C18 101.64(12) . . ?
P5 P4 Cu1 102.42(3) . . ?
C30 P4 Cu1 125.12(8) . . ?
C30 P4 P5 108.99(9) . . ?
C36 P4 Cu1 112.74(8) . . ?
C36 P4 P5 99.03(9) . . ?
C36 P4 C30 105.41(12) . . ?
P4 P5 P6 102.16(3) . . ?
C42 P5 P4 100.44(8) . . ?
C42 P5 P6 106.98(8) . . ?
C47 P6 P5 105.22(9) . . ?
C47 P6 C53 104.57(14) . . ?
C53 P6 P5 98.44(9) . . ?
C13 N1 Cu1 119.80(17) . . ?
C13 N1 C17 118.0(2) . . ?
C17 N1 Cu1 120.40(17) . . ?
C42 N2 Cu1 122.60(17) . . ?
C46 N2 Cu1 119.42(18) . . ?
C46 N2 C42 117.9(2) . . ?
P1 C1 H1 106.8 . . ?
C2 C1 P1 110.89(17) . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C6 110.9(2) . . ?
C6 C1 P1 114.15(17) . . ?
C6 C1 H1 106.8 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.2(2) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.3(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 110.1(3) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.1(2) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 C1 111.3(2) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
P1 C7 H7 108.7 . . ?
C8 C7 P1 111.98(19) . . ?
C8 C7 H7 108.7 . . ?
C12 C7 P1 109.45(17) . . ?
C12 C7 H7 108.7 . . ?
C12 C7 C8 109.4(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.3(3) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(2) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.9(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 C7 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 P2 119.41(18) . . ?
N1 C13 C14 121.6(2) . . ?
C14 C13 P2 118.9(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 H16 121.0 . . ?
N1 C17 C16 123.4(2) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
P3 C18 H18 105.4 . . ?
C19 C18 P3 112.62(19) . . ?
C19 C18 H18 105.4 . . ?
C23 C18 P3 116.3(2) . . ?
C23 C18 H18 105.4 . . ?
C23 C18 C19 110.8(2) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.3(2) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.6(3) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.7(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(3) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C22 C23 C18 110.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
P3 C24 H24 109.9 . . ?
C25 C24 P3 107.21(18) . . ?
C25 C24 H24 109.9 . . ?
C29 C24 P3 109.92(18) . . ?
C29 C24 H24 109.9 . . ?
C29 C24 C25 110.1(2) . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
H25B C25 H25A 108.0 . . ?
C26 C25 C24 111.3(2) . . ?
C26 C25 H25B 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.7(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.3(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C24 C29 C28 111.9(2) . . ?
C24 C29 H29A 109.2 . . ?
C24 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
P4 C30 H30 109.3 . . ?
C31 C30 P4 108.73(17) . . ?
C31 C30 H30 109.3 . . ?
C31 C30 C35 110.2(2) . . ?
C35 C30 P4 109.96(17) . . ?
C35 C30 H30 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.7(2) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.7(2) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 C32 110.1(3) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.8(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C30 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C34 C35 C30 112.3(2) . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
P4 C36 H36 106.5 . . ?
C37 C36 P4 110.05(18) . . ?
C37 C36 H36 106.5 . . ?
C37 C36 C41 109.9(2) . . ?
C41 C36 P4 116.85(19) . . ?
C41 C36 H36 106.5 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.5(2) . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.6(3) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C38 C39 C40 111.1(3) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.4(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C36 C41 C40 109.5(3) . . ?
C36 C41 H41A 109.8 . . ?
C36 C41 H41B 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
N2 C42 P5 121.99(19) . . ?
N2 C42 C43 121.1(2) . . ?
C43 C42 P5 116.9(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.8 . . ?
C43 C44 C45 118.5(3) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.5(3) . . ?
C46 C45 H45 120.7 . . ?
N2 C46 C45 123.7(3) . . ?
N2 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
P6 C47 H47 109.6 . . ?
C48 C47 P6 109.8(2) . . ?
C48 C47 H47 109.6 . . ?
C48 C47 C52 109.2(2) . . ?
C52 C47 P6 109.1(2) . . ?
C52 C47 H47 109.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.7(3) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C48 C49 C50 110.4(4) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.0(3) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 112.5(3) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C51 C52 C47 110.6(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
P6 C53 H53 105.9 . . ?
C54 C53 P6 109.7(2) . . ?
C54 C53 H53 105.9 . . ?
C58 C53 P6 117.6(2) . . ?
C58 C53 H53 105.9 . . ?
C58 C53 C54 110.9(2) . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.0(3) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.1(3) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 C55 111.7(3) . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C56 C57 C58 112.4(3) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C53 C58 C57 110.9(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.0 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C65 C66 H66A 111.8 . . ?
C65 C66 H66B 111.8 . . ?
C65 C66 C67 99.7(11) . . ?
H66A C66 H66B 109.6 . . ?
C67 C66 H66A 111.8 . . ?
C67 C66 H66B 111.8 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 C66 105.2(10) . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
C67 C68 H68A 111.6 . . ?
C67 C68 H68B 111.6 . . ?
C67 C68 C69 101.1(12) . . ?
H68A C68 H68B 109.4 . . ?
C69 C68 H68A 111.6 . . ?
C69 C68 H68B 111.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C60 C61 C62 109.4(12) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C61 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 C61 104.9(14) . . ?
C63 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C62 C63 H63A 111.5 . . ?
C62 C63 H63B 111.5 . . ?
C62 C63 C64 101.6(15) . . ?
H63A C63 H63B 109.3 . . ?
C64 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1B S1B C59B 98.5(10) . . ?
O2B S1B O1B 111.9(11) . . ?
O2B S1B C59B 100.3(11) . . ?
O3B S1B O1B 113.8(12) . . ?
O3B S1B O2B 121.4(12) . . ?
O3B S1B C59B 107.1(10) . . ?
F1B C59B S1B 114.4(10) . . ?
F1B C59B F2B 110.6(12) . . ?
F1B C59B F3B 110.0(12) . . ?
F2B C59B S1B 108.2(11) . . ?
F2B C59B F3B 104.5(11) . . ?
F3B C59B S1B 108.7(11) . . ?
O1A S1A C59A 104.0(7) . . ?
O2A S1A O1A 111.9(7) . . ?
O2A S1A C59A 103.4(6) . . ?
O3A S1A O1A 115.6(6) . . ?
O3A S1A O2A 114.3(8) . . ?
O3A S1A C59A 106.2(6) . . ?
F1A C59A S1A 115.3(8) . . ?
F1A C59A F2A 106.6(8) . . ?
F1A C59A F3A 106.8(8) . . ?
F2A C59A S1A 111.8(7) . . ?
F2A C59A F3A 103.2(8) . . ?
F3A C59A S1A 112.3(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
Cu1 P1 C1 C2 -45.4(2) . . . . ?
Cu1 P1 C1 C6 -171.63(15) . . . . ?
Cu1 P1 C7 C8 -95.53(18) . . . . ?
Cu1 P1 C7 C12 25.93(19) . . . . ?
Cu1 P4 C30 C31 -27.6(2) . . . . ?
Cu1 P4 C30 C35 93.18(18) . . . . ?
Cu1 P4 C36 C37 36.5(2) . . . . ?
Cu1 P4 C36 C41 162.71(18) . . . . ?
Cu1 N1 C13 P2 13.0(3) . . . . ?
Cu1 N1 C13 C14 -162.1(2) . . . . ?
Cu1 N1 C17 C16 163.5(2) . . . . ?
Cu1 N2 C42 P5 2.8(3) . . . . ?
Cu1 N2 C42 C43 -178.94(19) . . . . ?
Cu1 N2 C46 C45 176.6(3) . . . . ?
P1 P2 C13 N1 15.5(2) . . . . ?
P1 P2 C13 C14 -169.2(2) . . . . ?
P1 C1 C2 C3 177.98(19) . . . . ?
P1 C1 C6 C5 -178.2(2) . . . . ?
P1 C7 C8 C9 178.84(19) . . . . ?
P1 C7 C12 C11 -178.92(19) . . . . ?
P2 P1 C1 C2 64.41(18) . . . . ?
P2 P1 C1 C6 -61.77(19) . . . . ?
P2 P1 C7 C8 156.18(16) . . . . ?
P2 P1 C7 C12 -82.36(17) . . . . ?
P2 P3 C18 C19 66.2(2) . . . . ?
P2 P3 C18 C23 -63.2(2) . . . . ?
P2 P3 C24 C25 167.99(16) . . . . ?
P2 P3 C24 C29 -72.3(2) . . . . ?
P2 C13 C14 C15 -177.3(2) . . . . ?
P3 P2 C13 N1 127.83(18) . . . . ?
P3 P2 C13 C14 -56.9(2) . . . . ?
P3 C18 C19 C20 173.3(2) . . . . ?
P3 C18 C23 C22 -172.65(19) . . . . ?
P3 C24 C25 C26 174.8(2) . . . . ?
P3 C24 C29 C28 -171.7(2) . . . . ?
P4 P5 C42 N2 0.9(2) . . . . ?
P4 P5 C42 C43 -177.37(19) . . . . ?
P4 C30 C31 C32 174.99(19) . . . . ?
P4 C30 C35 C34 -172.4(2) . . . . ?
P4 C36 C37 C38 -170.27(19) . . . . ?
P4 C36 C41 C40 175.4(2) . . . . ?
P5 P4 C30 C31 93.76(17) . . . . ?
P5 P4 C30 C35 -145.48(16) . . . . ?
P5 P4 C36 C37 -71.13(18) . . . . ?
P5 P4 C36 C41 55.1(2) . . . . ?
P5 P6 C47 C48 77.7(2) . . . . ?
P5 P6 C47 C52 -162.64(17) . . . . ?
P5 P6 C53 C54 -65.1(2) . . . . ?
P5 P6 C53 C58 63.0(2) . . . . ?
P5 C42 C43 C44 -178.2(2) . . . . ?
P6 P5 C42 N2 -105.3(2) . . . . ?
P6 P5 C42 C43 76.4(2) . . . . ?
P6 C47 C48 C49 179.4(2) . . . . ?
P6 C47 C52 C51 -177.3(2) . . . . ?
P6 C53 C54 C55 -172.5(2) . . . . ?
P6 C53 C58 C57 177.7(2) . . . . ?
N1 C13 C14 C15 -2.1(4) . . . . ?
N2 C42 C43 C44 3.5(4) . . . . ?
C1 P1 C7 C8 45.4(2) . . . . ?
C1 P1 C7 C12 166.83(17) . . . . ?
C1 C2 C3 C4 55.6(3) . . . . ?
C2 C1 C6 C5 55.6(3) . . . . ?
C2 C3 C4 C5 -57.6(3) . . . . ?
C3 C4 C5 C6 58.3(3) . . . . ?
C4 C5 C6 C1 -57.8(3) . . . . ?
C6 C1 C2 C3 -54.1(3) . . . . ?
C7 P1 C1 C2 -179.82(17) . . . . ?
C7 P1 C1 C6 54.0(2) . . . . ?
C7 C8 C9 C10 -58.8(3) . . . . ?
C8 C7 C12 C11 -55.9(3) . . . . ?
C8 C9 C10 C11 56.8(3) . . . . ?
C9 C10 C11 C12 -54.2(3) . . . . ?
C10 C11 C12 C7 54.6(3) . . . . ?
C12 C7 C8 C9 57.3(3) . . . . ?
C13 N1 C17 C16 -1.3(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 N1 -0.9(5) . . . . ?
C17 N1 C13 P2 177.91(19) . . . . ?
C17 N1 C13 C14 2.8(4) . . . . ?
C18 P3 C24 C25 61.8(2) . . . . ?
C18 P3 C24 C29 -178.56(19) . . . . ?
C18 C19 C20 C21 53.0(3) . . . . ?
C19 C18 C23 C22 57.1(3) . . . . ?
C19 C20 C21 C22 -54.3(4) . . . . ?
C20 C21 C22 C23 56.8(4) . . . . ?
C21 C22 C23 C18 -58.1(3) . . . . ?
C23 C18 C19 C20 -54.5(3) . . . . ?
C24 P3 C18 C19 -179.9(2) . . . . ?
C24 P3 C18 C23 50.7(2) . . . . ?
C24 C25 C26 C27 -57.7(4) . . . . ?
C25 C24 C29 C28 -53.8(3) . . . . ?
C25 C26 C27 C28 58.0(4) . . . . ?
C26 C27 C28 C29 -56.5(4) . . . . ?
C27 C28 C29 C24 55.0(3) . . . . ?
C29 C24 C25 C26 55.3(3) . . . . ?
C30 P4 C36 C37 176.19(18) . . . . ?
C30 P4 C36 C41 -57.6(2) . . . . ?
C30 C31 C32 C33 -57.9(3) . . . . ?
C31 C30 C35 C34 -52.5(3) . . . . ?
C31 C32 C33 C34 58.1(4) . . . . ?
C32 C33 C34 C35 -56.5(4) . . . . ?
C33 C34 C35 C30 54.5(4) . . . . ?
C35 C30 C31 C32 54.4(3) . . . . ?
C36 P4 C30 C31 -160.76(17) . . . . ?
C36 P4 C30 C35 -40.0(2) . . . . ?
C36 C37 C38 C39 -58.3(3) . . . . ?
C37 C36 C41 C40 -58.3(3) . . . . ?
C37 C38 C39 C40 55.9(4) . . . . ?
C38 C39 C40 C41 -55.6(4) . . . . ?
C39 C40 C41 C36 56.4(4) . . . . ?
C41 C36 C37 C38 59.7(3) . . . . ?
C42 N2 C46 C45 0.5(4) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 N2 1.5(5) . . . . ?
C46 N2 C42 P5 178.8(2) . . . . ?
C46 N2 C42 C43 -3.0(4) . . . . ?
C47 P6 C53 C54 -173.3(2) . . . . ?
C47 P6 C53 C58 -45.3(3) . . . . ?
C47 C48 C49 C50 -58.9(4) . . . . ?
C48 C47 C52 C51 -57.3(3) . . . . ?
C48 C49 C50 C51 55.2(5) . . . . ?
C49 C50 C51 C52 -54.0(5) . . . . ?
C50 C51 C52 C47 55.3(4) . . . . ?
C52 C47 C48 C49 59.8(4) . . . . ?
C53 P6 C47 C48 -179.1(2) . . . . ?
C53 P6 C47 C52 -59.5(2) . . . . ?
C53 C54 C55 C56 -55.7(4) . . . . ?
C54 C53 C58 C57 -54.8(3) . . . . ?
C54 C55 C56 C57 55.0(4) . . . . ?
C55 C56 C57 C58 -54.7(4) . . . . ?
C56 C57 C58 C53 54.5(4) . . . . ?
C58 C53 C54 C55 55.9(3) . . . . ?
C65 C66 C67 C68 177.2(15) . . . . ?
C66 C67 C68 C69 -23.7(18) . . . . ?
C60 C61 C62 C63 177.3(16) . . . . ?
C61 C62 C63 C64 178(2) . . . . ?
O1B S1B C59B F1B 61.7(14) . . . . ?
O1B S1B C59B F2B -174.6(11) . . . . ?
O1B S1B C59B F3B -61.7(13) . . . . ?
O2B S1B C59B F1B -52.5(14) . . . . ?
O2B S1B C59B F2B 71.2(13) . . . . ?
O2B S1B C59B F3B -175.9(11) . . . . ?
O3B S1B C59B F1B 179.9(13) . . . . ?
O3B S1B C59B F2B -56.4(15) . . . . ?
O3B S1B C59B F3B 56.5(14) . . . . ?
O1A S1A C59A F1A 60.3(10) . . . . ?
O1A S1A C59A F2A -177.7(7) . . . . ?
O1A S1A C59A F3A -62.3(8) . . . . ?
O2A S1A C59A F1A -56.7(11) . . . . ?
O2A S1A C59A F2A 65.2(9) . . . . ?
O2A S1A C59A F3A -179.3(7) . . . . ?
O3A S1A C59A F1A -177.3(8) . . . . ?
O3A S1A C59A F2A -55.3(9) . . . . ?
O3A S1A C59A F3A 60.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1950477'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H20 N5 P5 S5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C35.50 H21 Cl N5 P5 S5'
_chemical_formula_weight         868.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35.5H20ClN5P5S5
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2485(3)
_cell_length_b                   12.3713(3)
_cell_length_c                   15.6969(4)
_cell_angle_alpha                112.462(2)
_cell_angle_beta                 90.355(2)
_cell_angle_gamma                99.439(2)
_cell_volume                     1809.09(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14284
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1070
_cell_measurement_theta_min      3.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0315
-1 0 0 0.0226
5 -5 -3 0.0383
1 1 5 0.0142
0 0 -1 0.0537
1 0 0 0.0298
0 -5 -1 0.0556
1 -4 5 0.0534

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 1.0002 -0.0031 0.1366 -0.0038 -0.0086
-0.9995 0.0001 0.0012 -0.0208 -0.0688 0.1348
4.9999 -5.0058 -2.9877 -0.6866 0.6261 -0.4858
0.9988 1.0069 4.9912 0.3369 -0.3742 -0.3850
0.0001 -0.0014 -0.9991 -0.0359 0.0878 0.0483
0.9995 -0.0001 -0.0012 0.0208 0.0688 -0.1348
0.0023 -5.0025 -0.9835 -0.7187 0.1066 0.0915
1.0010 -3.9942 5.0068 -0.3459 -0.3554 -0.3417

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.708
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00  48.00   0.50    4.00    --  -38.50   0.00 -90.00  346
  2  ω    -61.00  34.00   0.50    4.00    --  -38.50  38.00 150.00  190
  3  ω     23.00  98.00   0.50    4.00    --   42.50-125.00  60.00  150
  4  ω     23.00  98.00   0.50    4.00    --   42.50-125.00-180.00  150
  5  ω      1.00  82.00   0.50    4.00    --   42.50 -99.00 -90.00  162
  6  ω     87.00 178.00   0.50   16.00    --  111.00  30.00  30.00  182
  7  ω     31.00 156.00   0.50   16.00    --  111.00 -15.00   0.00  250
  8  ω     37.00 142.00   0.50   16.00    --  111.00 -77.00-180.00  210
  9  ω     31.00 156.00   0.50   16.00    --  111.00 -15.00 120.00  250
 10  ω     39.00 121.00   0.50   16.00    --  111.00-125.00 -90.00  164
 11  ω     87.00 178.00   0.50   16.00    --  111.00  45.00-180.00  182
 12  ω     30.00 109.00   0.50   16.00    --  111.00 -94.00  90.00  158
 13  ω     39.00 121.00   0.50   16.00    --  111.00-125.00   0.00  164
 14  ω     30.00 109.00   0.50   16.00    --  111.00 -94.00 150.00  158
 15  ω     39.00 121.00   0.50   16.00    --  111.00-125.00-150.00  164
 16  ω     87.00 178.00   0.50   16.00    --  111.00  30.00 -60.00  182
 17  ω     40.00 127.00   0.50   16.00    --  111.00 -45.00 -60.00  174
 18  ω     91.00 118.00   0.50   16.00    --  111.00  61.00 120.00   54
 19  ω    140.00 177.00   0.50   16.00    --  111.00  61.00 120.00   74
 20  ω     41.00 125.00   0.50   16.00    --  111.00 -45.00-180.00  168
 21  ω     59.00 115.00   0.50   16.00    --  111.00 -61.00  60.00  112
 22  ω     41.00 109.00   0.50   16.00    --  111.00 -94.00   0.00  136
 23  ω     52.00  90.00   0.50   16.00    --  111.00-125.00  90.00   76
 24  ω     94.00 121.00   0.50   16.00    --  111.00-125.00  90.00   54
 25  ω     47.00  74.00   0.50   16.00    --  111.00 -94.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208520000
_diffrn_orient_matrix_UB_12      0.1366438000
_diffrn_orient_matrix_UB_13      0.0357623000
_diffrn_orient_matrix_UB_21      0.0686917000
_diffrn_orient_matrix_UB_22      -0.0039969000
_diffrn_orient_matrix_UB_23      -0.0879053000
_diffrn_orient_matrix_UB_31      -0.1349109000
_diffrn_orient_matrix_UB_32      -0.0088519000
_diffrn_orient_matrix_UB_33      -0.0483433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7164
_reflns_number_total             7537
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C36(0.5) H36A(0.5) H36B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34265(6) 0.52742(4) 0.07600(3) 0.03053(12) Uani 1 1 d . . . . .
S2 S 0.49457(4) 0.96768(4) 0.31682(3) 0.02120(10) Uani 1 1 d . . . . .
S3 S 0.79320(5) 0.77980(5) 0.53736(4) 0.02673(11) Uani 1 1 d . . . . .
S4 S 0.20286(5) 0.54521(4) 0.52281(3) 0.02554(11) Uani 1 1 d . . . . .
S5 S 0.53455(5) 0.33704(4) 0.16481(3) 0.02350(10) Uani 1 1 d . . . . .
P1 P 0.30478(4) 0.58449(4) 0.28554(3) 0.01826(10) Uani 1 1 d . . . . .
P2 P 0.49533(4) 0.70241(4) 0.28658(3) 0.01714(10) Uani 1 1 d . . . . .
P3 P 0.52937(4) 0.77658(4) 0.43974(3) 0.01807(10) Uani 1 1 d . . . . .
P4 P 0.49389(4) 0.60906(4) 0.46561(3) 0.01859(10) Uani 1 1 d . . . . .
P5 P 0.39146(5) 0.46632(4) 0.33861(3) 0.01899(10) Uani 1 1 d . . . . .
N1 N 0.22952(16) 0.37190(15) 0.13803(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.31208(16) 0.79060(14) 0.21591(11) 0.0216(3) Uani 1 1 d . . . . .
N3 N 0.78445(16) 0.83166(14) 0.39161(11) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.37382(16) 0.73497(15) 0.61429(11) 0.0225(3) Uani 1 1 d . . . . .
N5 N 0.65517(16) 0.52078(14) 0.30509(12) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.28770(17) 0.48233(16) 0.16389(13) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.22649(18) 0.31413(17) 0.04278(13) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.28494(19) 0.38458(17) -0.00326(14) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.2904(2) 0.33930(18) -0.09890(14) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.3294 0.3874 -0.1285 0.033 Uiso 1 1 calc R . . . .
C5 C 0.2367(2) 0.22172(19) -0.14845(14) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.2398 0.1895 -0.2123 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1776(2) 0.15056(19) -0.10351(15) 0.0311(4) Uani 1 1 d . . . . .
H6 H 0.1416 0.0713 -0.1382 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1711(2) 0.19467(19) -0.00886(15) 0.0306(4) Uani 1 1 d . . . . .
H7 H 0.1309 0.1462 0.0201 0.037 Uiso 1 1 calc R . . . .
C8 C 0.41829(18) 0.81794(16) 0.27107(13) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.28299(19) 0.89160(17) 0.20641(13) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.37193(18) 0.99755(17) 0.25625(13) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.3558(2) 1.10603(18) 0.25294(15) 0.0255(4) Uani 1 1 d . . . . .
H11 H 0.4152 1.1758 0.2858 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2485(2) 1.10586(19) 0.19903(16) 0.0304(4) Uani 1 1 d . . . . .
H12 H 0.2354 1.1768 0.1957 0.036 Uiso 1 1 calc R . . . .
C13 C 0.1589(2) 1.0008(2) 0.14925(17) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.0879 1.0032 0.1132 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1745(2) 0.89361(19) 0.15282(15) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.1141 0.8244 0.1203 0.033 Uiso 1 1 calc R . . . .
C15 C 0.71063(18) 0.79544(16) 0.44569(13) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.91846(19) 0.84801(17) 0.42017(14) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.94207(19) 0.82473(17) 0.49899(15) 0.0249(4) Uani 1 1 d . . . . .
C18 C 1.0702(2) 0.8373(2) 0.53636(17) 0.0333(5) Uani 1 1 d . . . . .
H18 H 1.0845 0.8217 0.5888 0.040 Uiso 1 1 calc R . . . .
C19 C 1.1751(2) 0.8737(2) 0.49285(18) 0.0354(5) Uani 1 1 d . . . . .
H19 H 1.2616 0.8828 0.5163 0.042 Uiso 1 1 calc R . . . .
C20 C 1.1531(2) 0.8968(2) 0.41456(17) 0.0347(5) Uani 1 1 d . . . . .
H20 H 1.2254 0.9208 0.3864 0.042 Uiso 1 1 calc R . . . .
C21 C 1.0257(2) 0.88487(19) 0.37722(15) 0.0304(4) Uani 1 1 d . . . . .
H21 H 1.0122 0.9010 0.3250 0.037 Uiso 1 1 calc R . . . .
C22 C 0.35406(18) 0.64122(17) 0.53851(13) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.26557(19) 0.73744(17) 0.66678(14) 0.0218(4) Uani 1 1 d . . . . .
C24 C 0.1600(2) 0.64056(18) 0.62802(14) 0.0237(4) Uani 1 1 d . . . . .
C25 C 0.0455(2) 0.6306(2) 0.67416(15) 0.0284(4) Uani 1 1 d . . . . .
H25 H -0.0238 0.5665 0.6482 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0385(2) 0.7191(2) 0.75953(16) 0.0302(4) Uani 1 1 d . . . . .
H26 H -0.0370 0.7147 0.7915 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1428(2) 0.8148(2) 0.79849(15) 0.0309(4) Uani 1 1 d . . . . .
H27 H 0.1358 0.8726 0.8565 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2559(2) 0.82603(19) 0.75340(15) 0.0275(4) Uani 1 1 d . . . . .
H28 H 0.3243 0.8909 0.7799 0.033 Uiso 1 1 calc R . . . .
C29 C 0.54261(18) 0.44846(16) 0.27522(13) 0.0198(3) Uani 1 1 d . . . . .
C30 C 0.74579(19) 0.49295(17) 0.23730(14) 0.0231(4) Uani 1 1 d . . . . .
C31 C 0.69717(19) 0.39545(18) 0.15527(14) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.7748(2) 0.3602(2) 0.07983(15) 0.0287(4) Uani 1 1 d . . . . .
H32 H 0.7431 0.2942 0.0262 0.034 Uiso 1 1 calc R . . . .
C33 C 0.9001(2) 0.4266(2) 0.08761(16) 0.0314(5) Uani 1 1 d . . . . .
H33 H 0.9528 0.4057 0.0379 0.038 Uiso 1 1 calc R . . . .
C34 C 0.9491(2) 0.5245(2) 0.16873(17) 0.0317(5) Uani 1 1 d . . . . .
H34 H 1.0336 0.5678 0.1720 0.038 Uiso 1 1 calc R . . . .
C35 C 0.8736(2) 0.55794(19) 0.24451(16) 0.0281(4) Uani 1 1 d . . . . .
H35 H 0.9071 0.6221 0.2988 0.034 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4649(5) 1.0835(6) -0.0413(3) 0.0930(17) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.4987(4) 0.9191(4) 0.0465(4) 0.0712(12) Uani 0.5 1 d . . P A -1
C36 C 0.5714(6) 1.0101(9) -0.0053(5) 0.073(2) Uani 0.5 1 d . . P A -1
H36A H 0.6134 0.9630 -0.0587 0.088 Uiso 0.5 1 calc R . P A -1
H36B H 0.6407 1.0692 0.0375 0.088 Uiso 0.5 1 calc R . P A -1


_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
S1 C1 1.7397(19) . ?
S1 C3 1.729(2) . ?
S2 C8 1.7493(18) . ?
S2 C10 1.7396(19) . ?
S3 C15 1.7538(19) . ?
S3 C17 1.729(2) . ?
S4 C22 1.7438(19) . ?
S4 C24 1.733(2) . ?
S5 C29 1.7453(19) . ?
S5 C31 1.736(2) . ?
P1 P2 2.2336(6) . ?
P1 P5 2.2289(6) . ?
P1 C1 1.8313(19) . ?
P2 P3 2.2232(6) . ?
P2 C8 1.8328(18) . ?
P3 P4 2.2338(6) . ?
P3 C15 1.8311(19) . ?
P4 P5 2.2068(6) . ?
P4 C22 1.8387(19) . ?
P5 C29 1.8444(19) . ?
N1 C1 1.301(2) . ?
N1 C2 1.387(3) . ?
N2 C8 1.301(2) . ?
N2 C9 1.392(2) . ?
N3 C15 1.297(3) . ?
N3 C16 1.400(2) . ?
N4 C22 1.291(3) . ?
N4 C23 1.383(2) . ?
N5 C29 1.298(3) . ?
N5 C30 1.397(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.406(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.399(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C16 C17 1.401(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.395(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C23 C24 1.410(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.395(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(3) . ?
C28 H28 0.9300 . ?
C30 C31 1.403(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.398(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9300 . ?
Cl1 C36 1.745(10) . ?
Cl2 C36 1.708(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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 S1 C1 89.00(9) . . ?
C10 S2 C8 88.79(9) . . ?
C17 S3 C15 88.63(9) . . ?
C24 S4 C22 89.29(9) . . ?
C31 S5 C29 88.67(9) . . ?
P5 P1 P2 96.85(2) . . ?
C1 P1 P2 99.50(6) . . ?
C1 P1 P5 95.75(6) . . ?
P3 P2 P1 93.55(2) . . ?
C8 P2 P1 95.61(6) . . ?
C8 P2 P3 100.28(6) . . ?
P2 P3 P4 100.28(2) . . ?
C15 P3 P2 97.32(6) . . ?
C15 P3 P4 96.21(6) . . ?
P5 P4 P3 107.27(2) . . ?
C22 P4 P3 97.67(6) . . ?
C22 P4 P5 100.81(6) . . ?
P4 P5 P1 96.32(2) . . ?
C29 P5 P1 101.02(6) . . ?
C29 P5 P4 94.67(6) . . ?
C1 N1 C2 110.38(16) . . ?
C8 N2 C9 110.33(16) . . ?
C15 N3 C16 109.87(16) . . ?
C22 N4 C23 110.62(17) . . ?
C29 N5 C30 110.11(17) . . ?
S1 C1 P1 122.45(10) . . ?
N1 C1 S1 116.06(14) . . ?
N1 C1 P1 121.45(14) . . ?
N1 C2 C3 115.00(17) . . ?
N1 C2 C7 125.92(18) . . ?
C3 C2 C7 119.08(18) . . ?
C2 C3 S1 109.54(15) . . ?
C4 C3 S1 128.59(16) . . ?
C4 C3 C2 121.87(18) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.33(19) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.42(19) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 120.7 . . ?
C6 C7 C2 118.58(19) . . ?
C6 C7 H7 120.7 . . ?
S2 C8 P2 121.96(10) . . ?
N2 C8 S2 116.36(14) . . ?
N2 C8 P2 121.16(14) . . ?
N2 C9 C10 115.11(17) . . ?
N2 C9 C14 125.02(18) . . ?
C14 C9 C10 119.87(18) . . ?
C9 C10 S2 109.42(14) . . ?
C11 C10 S2 129.05(16) . . ?
C11 C10 C9 121.54(18) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.64(19) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.31(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.07(19) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.7 . . ?
C13 C14 C9 118.56(19) . . ?
C13 C14 H14 120.7 . . ?
S3 C15 P3 118.85(10) . . ?
N3 C15 S3 116.58(14) . . ?
N3 C15 P3 124.20(14) . . ?
N3 C16 C17 114.97(18) . . ?
C21 C16 N3 125.57(19) . . ?
C21 C16 C17 119.46(19) . . ?
C16 C17 S3 109.93(15) . . ?
C18 C17 S3 128.11(18) . . ?
C18 C17 C16 122.0(2) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 120.8 . . ?
C20 C21 C16 118.3(2) . . ?
C20 C21 H21 120.8 . . ?
S4 C22 P4 125.31(11) . . ?
N4 C22 S4 116.08(14) . . ?
N4 C22 P4 117.96(14) . . ?
N4 C23 C24 115.37(18) . . ?
N4 C23 C28 125.07(18) . . ?
C28 C23 C24 119.55(18) . . ?
C23 C24 S4 108.63(14) . . ?
C25 C24 S4 129.87(17) . . ?
C25 C24 C23 121.47(19) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.9(2) . . ?
C26 C25 H25 121.1 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.94(19) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 H28 120.8 . . ?
C27 C28 C23 118.4(2) . . ?
C27 C28 H28 120.8 . . ?
S5 C29 P5 119.69(11) . . ?
N5 C29 S5 116.65(14) . . ?
N5 C29 P5 123.44(14) . . ?
N5 C30 C31 114.82(18) . . ?
N5 C30 C35 124.98(19) . . ?
C35 C30 C31 120.10(19) . . ?
C30 C31 S5 109.70(15) . . ?
C32 C31 S5 128.99(17) . . ?
C32 C31 C30 121.28(19) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 H35 120.8 . . ?
C34 C35 C30 118.5(2) . . ?
C34 C35 H35 120.8 . . ?
Cl1 C36 H36A 108.4 . . ?
Cl1 C36 H36B 108.4 . . ?
Cl2 C36 Cl1 115.5(4) . . ?
Cl2 C36 H36A 108.4 . . ?
Cl2 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 C5 -179.58(16) . . . . ?
S2 C10 C11 C12 -179.84(17) . . . . ?
S3 C17 C18 C19 179.35(17) . . . . ?
S4 C24 C25 C26 178.19(16) . . . . ?
S5 C31 C32 C33 175.91(16) . . . . ?
P1 P2 C8 S2 149.33(10) . . . . ?
P1 P2 C8 N2 -39.27(16) . . . . ?
P1 P5 C29 S5 -86.39(10) . . . . ?
P1 P5 C29 N5 88.01(16) . . . . ?
P2 P1 C1 S1 -33.28(12) . . . . ?
P2 P1 C1 N1 148.91(15) . . . . ?
P2 P3 C15 S3 -148.20(10) . . . . ?
P2 P3 C15 N3 39.11(17) . . . . ?
P3 P2 C8 S2 54.69(11) . . . . ?
P3 P2 C8 N2 -133.91(15) . . . . ?
P3 P4 C22 S4 129.88(11) . . . . ?
P3 P4 C22 N4 -59.72(15) . . . . ?
P4 P3 C15 S3 -46.95(11) . . . . ?
P4 P3 C15 N3 140.36(16) . . . . ?
P4 P5 C29 S5 176.23(9) . . . . ?
P4 P5 C29 N5 -9.37(16) . . . . ?
P5 P1 C1 S1 -131.23(10) . . . . ?
P5 P1 C1 N1 50.95(16) . . . . ?
P5 P4 C22 S4 20.56(12) . . . . ?
P5 P4 C22 N4 -169.04(14) . . . . ?
N1 C2 C3 S1 -0.9(2) . . . . ?
N1 C2 C3 C4 179.65(18) . . . . ?
N1 C2 C7 C6 -179.4(2) . . . . ?
N2 C9 C10 S2 -0.3(2) . . . . ?
N2 C9 C10 C11 179.59(18) . . . . ?
N2 C9 C14 C13 -179.4(2) . . . . ?
N3 C16 C17 S3 0.7(2) . . . . ?
N3 C16 C17 C18 -179.75(18) . . . . ?
N3 C16 C21 C20 179.98(19) . . . . ?
N4 C23 C24 S4 0.4(2) . . . . ?
N4 C23 C24 C25 178.94(18) . . . . ?
N4 C23 C28 C27 -178.43(19) . . . . ?
N5 C30 C31 S5 -0.7(2) . . . . ?
N5 C30 C31 C32 177.33(17) . . . . ?
N5 C30 C35 C34 -175.41(18) . . . . ?
C1 S1 C3 C2 0.97(15) . . . . ?
C1 S1 C3 C4 -179.6(2) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C1 N1 C2 C7 -179.8(2) . . . . ?
C2 N1 C1 S1 0.6(2) . . . . ?
C2 N1 C1 P1 178.59(13) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 S1 C1 P1 -178.90(12) . . . . ?
C3 S1 C1 N1 -0.97(16) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C7 C2 C3 S1 179.13(16) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C8 S2 C10 C9 0.11(15) . . . . ?
C8 S2 C10 C11 -179.8(2) . . . . ?
C8 N2 C9 C10 0.4(2) . . . . ?
C8 N2 C9 C14 -179.25(19) . . . . ?
C9 N2 C8 S2 -0.3(2) . . . . ?
C9 N2 C8 P2 -172.13(13) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 S2 C8 P2 171.88(12) . . . . ?
C10 S2 C8 N2 0.09(16) . . . . ?
C10 C9 C14 C13 1.0(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C9 -0.9(3) . . . . ?
C14 C9 C10 S2 179.34(16) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C15 S3 C17 C16 -0.04(15) . . . . ?
C15 S3 C17 C18 -179.6(2) . . . . ?
C15 N3 C16 C17 -1.2(2) . . . . ?
C15 N3 C16 C21 179.06(19) . . . . ?
C16 N3 C15 S3 1.1(2) . . . . ?
C16 N3 C15 P3 173.99(13) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 S3 C15 P3 -173.92(12) . . . . ?
C17 S3 C15 N3 -0.67(16) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C21 C16 C17 S3 -179.53(15) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C22 S4 C24 C23 -0.52(14) . . . . ?
C22 S4 C24 C25 -178.9(2) . . . . ?
C22 N4 C23 C24 0.0(2) . . . . ?
C22 N4 C23 C28 178.97(18) . . . . ?
C23 N4 C22 S4 -0.5(2) . . . . ?
C23 N4 C22 P4 -171.74(13) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 S4 C22 P4 171.15(13) . . . . ?
C24 S4 C22 N4 0.59(16) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C23 -0.8(3) . . . . ?
C28 C23 C24 S4 -178.61(15) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C29 S5 C31 C30 1.42(14) . . . . ?
C29 S5 C31 C32 -176.45(19) . . . . ?
C29 N5 C30 C31 -0.7(2) . . . . ?
C29 N5 C30 C35 175.65(18) . . . . ?
C30 N5 C29 S5 1.9(2) . . . . ?
C30 N5 C29 P5 -172.62(13) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C31 S5 C29 P5 172.75(12) . . . . ?
C31 S5 C29 N5 -2.02(15) . . . . ?
C31 C30 C35 C34 0.8(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C30 -1.3(3) . . . . ?
C35 C30 C31 S5 -177.30(15) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.850
####################################################################### 
# 
# 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_11OTf2
_database_code_depnum_ccdc_archive 'CCDC 1950482'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H54 N P3, 2(C F3 O3 S)'
_chemical_formula_sum            'C33 H54 F6 N O6 P3 S2'
_chemical_formula_weight         831.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H220 F40 N52 O8 S20 P1 '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.83650(10)
_cell_length_b                   21.99929(12)
_cell_length_c                   13.99782(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.4646(8)
_cell_angle_gamma                90
_cell_volume                     4017.32(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30237
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      76.4420
_cell_measurement_theta_min      3.8920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0386
0 -5 1 0.0573
0 5 -1 0.0573
-1 5 1 0.0611
1 -5 -1 0.0625
5 -5 2 0.0803
-5 5 -2 0.0803
1 5 4 0.0934
-1 -5 -4 0.0934
-4 0 5 0.0371
4 0 -5 0.0371
5 5 -2 0.0722
-5 1 5 0.0210
-3 -5 2 0.0490

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9997 -0.0007 -0.9997 -0.0207 0.1207 0.0584
0.0006 -4.9976 0.9990 0.0232 -0.2151 0.2984
-0.0006 4.9976 -0.9990 -0.0232 0.2151 -0.2984
-1.0004 4.9988 1.0003 -0.0826 0.0100 -0.3660
1.0004 -4.9988 -1.0003 0.0826 -0.0100 0.3660
4.9977 -4.9980 1.9985 -0.5612 -0.1176 0.5349
-4.9977 4.9980 -1.9985 0.5612 0.1176 -0.5349
0.9979 5.0000 3.9992 -0.5247 -0.1703 -0.2954
-0.9979 -5.0000 -3.9992 0.5247 0.1703 0.2954
-3.9988 0.0034 4.9983 0.0027 -0.5674 -0.2426
3.9988 -0.0034 -4.9983 -0.0027 0.5674 0.2426
4.9970 4.9960 -1.9987 -0.4473 0.4814 -0.0435
-4.9984 1.0032 4.9984 0.0829 -0.5776 -0.3533
-2.9980 -4.9964 1.9987 0.2456 -0.4086 0.1418

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.687
_diffrn_reflns_theta_min         3.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  56.00   0.50    1.50    --   42.62 -37.00  50.00   76
  2  ω     44.00  71.00   0.50    1.50    --   42.62  57.00 -90.00   54
  3  ω     96.00 123.00   0.50    6.00    --  111.00 -30.00 -60.00   54
  4  ω     94.00 138.00   0.50    6.00    --  111.00 -77.00 -90.00   88
  5  ω    111.00 136.00   0.50    6.00    --  111.00 -77.00-150.00   50
  6  ω     95.00 121.00   0.50    6.00    --  111.00-125.00-180.00   52
  7  ω     89.00 121.00   0.50    6.00    --  111.00-125.00 -90.00   64
  8  ω     56.00 107.00   0.50    6.00    --  111.00 -94.00 -90.00  102
  9  ω     56.00  83.00   0.50    6.00    --  111.00 -77.00 -90.00   54
 10  ω     44.00  73.00   0.50    6.00    --  111.00 -94.00-120.00   58
 11  ω     39.00 113.00   0.50    6.00    --  111.00-125.00-120.00  148
 12  ω     41.00  74.00   0.50    6.00    --  111.00 -45.00-150.00   66
 13  ω     41.00 131.00   0.50    6.00    --  111.00 -45.00 -90.00  180
 14  ω     96.00 123.00   0.50    6.00    --  111.00  30.00   0.00   54
 15  ω    130.00 178.00   0.50    6.00    --  111.00  30.00   0.00   96
 16  ω    105.00 152.00   0.50    6.00    --  111.00 125.00-120.00   94
 17  ω    132.00 175.00   0.50    6.00    --  111.00 125.00 -90.00   86
 18  ω     91.00 176.00   0.50    6.00    --  111.00  45.00 -60.00  170
 19  ω     81.00 150.00   0.50    6.00    --  111.00 -15.00 120.00  138
 20  ω     52.00 156.00   0.50    6.00    --  111.00 -15.00 -60.00  208
 21  ω     56.00 118.00   0.50    6.00    --  111.00-125.00  90.00  124
 22  ω     48.00  99.00   0.50    6.00    --  111.00-125.00 120.00  102
 23  ω     50.00 121.00   0.50    6.00    --  111.00-125.00 150.00  142
 24  ω     42.00  70.00   0.50    6.00    --  111.00 -30.00 120.00   56
 25  ω     31.00  58.00   0.50    6.00    --  111.00 -15.00 120.00   54
 26  ω    -13.00  18.00   0.50    1.50    --   42.62 -57.00 -30.00   62
 27  ω     39.00 121.00   0.50    6.00    --  111.00-125.00  30.00  164
 28  ω     37.00  78.00   0.50    6.00    --  111.00 -77.00-150.00   82
 29  ω     52.00  88.00   0.50    6.00    --  111.00 -94.00-180.00   72
 30  ω     41.00  85.00   0.50    6.00    --  111.00-125.00-180.00   88
 31  ω    -70.00  35.00   0.50    1.50    --  -38.50  77.00 -90.00  210
 32  ω    -67.00  35.00   0.50    1.50    --  -38.50  77.00  30.00  204
 33  ω    -70.00  35.00   0.50    1.50    --  -38.50  77.00 150.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1009078000
_diffrn_orient_matrix_UB_12      -0.0206793000
_diffrn_orient_matrix_UB_13      -0.0801763000
_diffrn_orient_matrix_UB_21      0.0363984000
_diffrn_orient_matrix_UB_22      0.0261823000
_diffrn_orient_matrix_UB_23      -0.0844074000
_diffrn_orient_matrix_UB_31      0.0491546000
_diffrn_orient_matrix_UB_32      -0.0615446000
_diffrn_orient_matrix_UB_33      -0.0091764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8188
_reflns_number_total             8432
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+2.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C14(H14), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00Z(H00Z), C010(H010)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14380(2) 0.52287(2) 0.31652(2) 0.01460(8) Uani 1 1 d . . . . .
P2 P 0.21864(2) 0.57731(2) 0.22777(2) 0.01473(8) Uani 1 1 d . . . . .
P3 P 0.36506(2) 0.53162(2) 0.23948(2) 0.01409(8) Uani 1 1 d . . . . .
N1 N 0.32460(9) 0.62841(5) 0.41321(9) 0.0181(2) Uani 1 1 d . . . . .
C00J C 0.27078(10) 0.64095(6) 0.31599(10) 0.0164(2) Uani 1 1 d . . . . .
C00R C 0.25316(10) 0.69911(6) 0.27614(10) 0.0205(3) Uani 1 1 d . . . . .
H00R H 0.2135 0.7056 0.2088 0.025 Uiso 1 1 calc R . . . .
C00U C 0.36477(10) 0.67582(6) 0.47332(11) 0.0205(3) Uani 1 1 d . . . . .
H00U H 0.4019 0.6684 0.5410 0.025 Uiso 1 1 calc R . . . .
C00Z C 0.29651(11) 0.74765(6) 0.33984(12) 0.0244(3) Uani 1 1 d . . . . .
H00Z H 0.2871 0.7874 0.3157 0.029 Uiso 1 1 calc R . . . .
C1 C 0.04386(10) 0.57253(6) 0.33347(10) 0.0181(3) Uani 1 1 d . . . . .
H1 H -0.0136 0.5459 0.3316 0.022 Uiso 1 1 calc R . . . .
C2 C 0.07716(11) 0.60411(7) 0.43752(11) 0.0222(3) Uani 1 1 d . . . . .
H2A H 0.1004 0.5740 0.4909 0.027 Uiso 1 1 calc R . . . .
H2B H 0.1336 0.6316 0.4432 0.027 Uiso 1 1 calc R . . . .
C3 C -0.01348(12) 0.63968(7) 0.44963(12) 0.0269(3) Uani 1 1 d . . . . .
H3A H -0.0672 0.6115 0.4500 0.032 Uiso 1 1 calc R . . . .
H3B H 0.0087 0.6609 0.5141 0.032 Uiso 1 1 calc R . . . .
C4 C -0.05627(13) 0.68562(7) 0.36423(13) 0.0293(3) Uani 1 1 d . . . . .
H4A H -0.0045 0.7160 0.3672 0.035 Uiso 1 1 calc R . . . .
H4B H -0.1149 0.7062 0.3728 0.035 Uiso 1 1 calc R . . . .
C5 C -0.08866(11) 0.65396(7) 0.26135(12) 0.0266(3) Uani 1 1 d . . . . .
H5A H -0.1132 0.6840 0.2080 0.032 Uiso 1 1 calc R . . . .
H5B H -0.1444 0.6261 0.2564 0.032 Uiso 1 1 calc R . . . .
C6 C 0.00126(10) 0.61893(6) 0.24702(11) 0.0212(3) Uani 1 1 d . . . . .
H6A H 0.0549 0.6472 0.2466 0.025 Uiso 1 1 calc R . . . .
H6B H -0.0215 0.5979 0.1824 0.025 Uiso 1 1 calc R . . . .
C7 C 0.08463(10) 0.45743(6) 0.23839(10) 0.0163(2) Uani 1 1 d . . . . .
H7 H 0.1391 0.4358 0.2220 0.020 Uiso 1 1 calc R . . . .
C8 C 0.04045(10) 0.41293(6) 0.29876(10) 0.0192(3) Uani 1 1 d . . . . .
H8A H 0.0934 0.4018 0.3616 0.023 Uiso 1 1 calc R . . . .
H8B H -0.0150 0.4323 0.3152 0.023 Uiso 1 1 calc R . . . .
C9 C 0.00051(11) 0.35581(6) 0.23486(11) 0.0228(3) Uani 1 1 d . . . . .
H9A H 0.0577 0.3344 0.2248 0.027 Uiso 1 1 calc R . . . .
H9B H -0.0306 0.3290 0.2713 0.027 Uiso 1 1 calc R . . . .
C10 C -0.07838(11) 0.37106(6) 0.13164(11) 0.0236(3) Uani 1 1 d . . . . .
H10A H -0.0977 0.3342 0.0918 0.028 Uiso 1 1 calc R . . . .
H10B H -0.1394 0.3877 0.1412 0.028 Uiso 1 1 calc R . . . .
C010 C 0.35371(11) 0.73568(7) 0.43943(12) 0.0238(3) Uani 1 1 d . . . . .
H010 H 0.3845 0.7672 0.4833 0.029 Uiso 1 1 calc R . . . .
C11 C -0.03547(11) 0.41687(7) 0.07440(11) 0.0222(3) Uani 1 1 d . . . . .
H11A H -0.0883 0.4276 0.0112 0.027 Uiso 1 1 calc R . . . .
H11B H 0.0209 0.3985 0.0582 0.027 Uiso 1 1 calc R . . . .
C12 C 0.00221(10) 0.47450(6) 0.13732(10) 0.0188(3) Uani 1 1 d . . . . .
H12A H -0.0548 0.4944 0.1502 0.023 Uiso 1 1 calc R . . . .
H12B H 0.0307 0.5025 0.1002 0.023 Uiso 1 1 calc R . . . .
C13 C 0.22888(10) 0.49592(6) 0.43602(10) 0.0187(3) Uani 1 1 d . . . . .
H13A H 0.2691 0.4629 0.4248 0.028 Uiso 1 1 calc GR . . . .
H13B H 0.1896 0.4821 0.4768 0.028 Uiso 1 1 calc GR . . . .
H13C H 0.2734 0.5283 0.4703 0.028 Uiso 1 1 calc GR . . . .
C14 C 0.42722(10) 0.58343(6) 0.17526(10) 0.0166(2) Uani 1 1 d . . . . .
H14 H 0.4722 0.5581 0.1506 0.020 Uiso 1 1 calc R . . . .
C15 C 0.49742(10) 0.63013(6) 0.24799(10) 0.0191(3) Uani 1 1 d . . . . .
H15A H 0.4564 0.6583 0.2716 0.023 Uiso 1 1 calc R . . . .
H15B H 0.5440 0.6094 0.3064 0.023 Uiso 1 1 calc R . . . .
C16 C 0.55853(11) 0.66491(7) 0.19222(11) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.6009 0.6953 0.2372 0.027 Uiso 1 1 calc R . . . .
H16B H 0.6035 0.6369 0.1738 0.027 Uiso 1 1 calc R . . . .
C17 C 0.48844(12) 0.69601(7) 0.09698(11) 0.0243(3) Uani 1 1 d . . . . .
H17A H 0.5297 0.7150 0.0613 0.029 Uiso 1 1 calc R . . . .
H17B H 0.4495 0.7276 0.1160 0.029 Uiso 1 1 calc R . . . .
C18 C 0.41472(11) 0.65072(7) 0.02667(10) 0.0222(3) Uani 1 1 d . . . . .
H18A H 0.4533 0.6224 0.0004 0.027 Uiso 1 1 calc R . . . .
H18B H 0.3677 0.6724 -0.0303 0.027 Uiso 1 1 calc R . . . .
C19 C 0.35334(10) 0.61533(6) 0.08133(10) 0.0189(3) Uani 1 1 d . . . . .
H19A H 0.3105 0.5853 0.0358 0.023 Uiso 1 1 calc R . . . .
H19B H 0.3092 0.6429 0.1018 0.023 Uiso 1 1 calc R . . . .
C20 C 0.33333(10) 0.45875(6) 0.17412(10) 0.0161(2) Uani 1 1 d . . . . .
H20 H 0.3011 0.4340 0.2134 0.019 Uiso 1 1 calc R . . . .
C21 C 0.43106(10) 0.42458(6) 0.17517(11) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.4656 0.4473 0.1367 0.025 Uiso 1 1 calc R . . . .
H21B H 0.4775 0.4209 0.2443 0.025 Uiso 1 1 calc R . . . .
C22 C 0.40290(11) 0.36120(6) 0.12884(11) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.4642 0.3411 0.1259 0.026 Uiso 1 1 calc R . . . .
H22B H 0.3754 0.3372 0.1719 0.026 Uiso 1 1 calc R . . . .
C23 C 0.32417(11) 0.36429(7) 0.02256(11) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.3543 0.3844 -0.0225 0.030 Uiso 1 1 calc R . . . .
H23B H 0.3052 0.3234 -0.0027 0.030 Uiso 1 1 calc R . . . .
C24 C 0.22872(11) 0.39880(7) 0.02253(11) 0.0243(3) Uani 1 1 d . . . . .
H24A H 0.1952 0.3767 0.0626 0.029 Uiso 1 1 calc R . . . .
H24B H 0.1812 0.4016 -0.0462 0.029 Uiso 1 1 calc R . . . .
C25 C 0.25590(11) 0.46271(6) 0.06599(10) 0.0204(3) Uani 1 1 d . . . . .
H25A H 0.1944 0.4834 0.0672 0.025 Uiso 1 1 calc R . . . .
H25B H 0.2852 0.4859 0.0234 0.025 Uiso 1 1 calc R . . . .
C26 C 0.45236(10) 0.51699(6) 0.36442(10) 0.0182(2) Uani 1 1 d . . . . .
H26A H 0.4545 0.5516 0.4069 0.027 Uiso 1 1 calc GR . . . .
H26B H 0.5196 0.5095 0.3612 0.027 Uiso 1 1 calc GR . . . .
H26C H 0.4297 0.4820 0.3921 0.027 Uiso 1 1 calc GR . . . .
S2 S 0.64198(2) 0.66181(2) 0.59643(2) 0.01967(8) Uani 1 1 d . . . . .
F4 F 0.75640(10) 0.74055(5) 0.54342(9) 0.0486(3) Uani 1 1 d . . . . .
F5 F 0.61627(9) 0.71778(4) 0.42532(7) 0.0411(3) Uani 1 1 d . . . . .
F6 F 0.74118(9) 0.65377(5) 0.46686(8) 0.0426(3) Uani 1 1 d . . . . .
O4 O 0.57736(8) 0.61338(5) 0.54062(8) 0.0267(2) Uani 1 1 d . . . . .
O5 O 0.59000(8) 0.71185(5) 0.62468(9) 0.0287(2) Uani 1 1 d . . . . .
O6 O 0.73336(8) 0.64097(5) 0.67497(8) 0.0266(2) Uani 1 1 d . . . . .
C28 C 0.69199(13) 0.69493(7) 0.50320(12) 0.0289(3) Uani 1 1 d . . . . .
S1 S 0.25624(3) 0.50949(2) 0.73444(3) 0.02492(9) Uani 1 1 d . . . . .
F1 F 0.34315(7) 0.61605(5) 0.79267(8) 0.0370(2) Uani 1 1 d . . . . .
F2 F 0.18906(7) 0.62190(4) 0.68854(7) 0.0313(2) Uani 1 1 d . . . . .
F3 F 0.31228(8) 0.59613(5) 0.63507(7) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.16992(9) 0.49368(5) 0.64611(9) 0.0321(2) Uani 1 1 d . . . . .
O2 O 0.35259(9) 0.48285(6) 0.73874(11) 0.0384(3) Uani 1 1 d . . . . .
O3 O 0.23444(11) 0.50973(6) 0.82792(9) 0.0403(3) Uani 1 1 d . . . . .
C27 C 0.27590(11) 0.58986(7) 0.71211(11) 0.0238(3) 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
P1 P2 2.2153(4) . ?
P1 C1 1.8385(13) . ?
P1 C7 1.8282(13) . ?
P1 C13 1.7952(13) . ?
P2 P3 2.2183(4) . ?
P2 C00J 1.8471(13) . ?
P3 C14 1.8337(13) . ?
P3 C20 1.8253(13) . ?
P3 C26 1.7927(13) . ?
N1 C00J 1.3444(17) . ?
N1 C00U 1.3391(18) . ?
C00J C00R 1.3845(19) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.392(2) . ?
C00U H00U 0.9300 . ?
C00U C010 1.391(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.380(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.5393(18) . ?
C1 C6 1.5422(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5348(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.526(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.526(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5324(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.5462(18) . ?
C7 C12 1.5388(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5346(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(2) . ?
C010 H010 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5325(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.5416(17) . ?
C14 C19 1.5395(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5327(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.527(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5316(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.5429(18) . ?
C20 C25 1.5380(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5324(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.525(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5284(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
S2 O4 1.4420(10) . ?
S2 O5 1.4404(11) . ?
S2 O6 1.4460(10) . ?
S2 C28 1.8205(16) . ?
F4 C28 1.3356(18) . ?
F5 C28 1.3333(19) . ?
F6 C28 1.331(2) . ?
S1 O1 1.4465(12) . ?
S1 O2 1.4390(12) . ?
S1 O3 1.4375(12) . ?
S1 C27 1.8315(16) . ?
F1 C27 1.3305(17) . ?
F2 C27 1.3361(17) . ?
F3 C27 1.3405(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
C1 P1 P2 105.27(5) . . ?
C7 P1 P2 106.86(4) . . ?
C7 P1 C1 109.81(6) . . ?
C13 P1 P2 114.65(5) . . ?
C13 P1 C1 111.34(6) . . ?
C13 P1 C7 108.74(6) . . ?
P1 P2 P3 107.436(17) . . ?
C00J P2 P1 100.74(4) . . ?
C00J P2 P3 98.65(4) . . ?
C14 P3 P2 104.36(4) . . ?
C20 P3 P2 107.45(4) . . ?
C20 P3 C14 111.96(6) . . ?
C26 P3 P2 117.09(5) . . ?
C26 P3 C14 108.43(6) . . ?
C26 P3 C20 107.62(6) . . ?
C00U N1 C00J 116.75(12) . . ?
N1 C00J P2 118.84(10) . . ?
N1 C00J C00R 124.15(12) . . ?
C00R C00J P2 117.00(10) . . ?
C00J C00R H00R 121.0 . . ?
C00J C00R C00Z 118.04(13) . . ?
C00Z C00R H00R 121.0 . . ?
N1 C00U H00U 118.4 . . ?
N1 C00U C010 123.21(13) . . ?
C010 C00U H00U 118.4 . . ?
C00R C00Z H00Z 120.6 . . ?
C010 C00Z C00R 118.72(13) . . ?
C010 C00Z H00Z 120.6 . . ?
P1 C1 H1 106.2 . . ?
C2 C1 P1 112.92(9) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C6 111.06(11) . . ?
C6 C1 P1 113.53(9) . . ?
C6 C1 H1 106.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.67(12) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.67(12) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.61(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.92(12) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 C1 110.18(12) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 107.2 . . ?
C8 C7 P1 110.57(9) . . ?
C8 C7 H7 107.2 . . ?
C12 C7 P1 113.88(9) . . ?
C12 C7 H7 107.2 . . ?
C12 C7 C8 110.49(11) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 109.33(11) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.08(11) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.15(11) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C00U C010 H010 120.5 . . ?
C00Z C010 C00U 119.09(13) . . ?
C00Z C010 H010 120.5 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.23(11) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
C11 C12 C7 109.42(11) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14 106.1 . . ?
C15 C14 P3 112.69(9) . . ?
C15 C14 H14 106.1 . . ?
C19 C14 P3 114.56(9) . . ?
C19 C14 H14 106.1 . . ?
C19 C14 C15 110.69(11) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 C14 109.23(11) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.80(12) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.37(12) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 111.85(11) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C14 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 C14 109.72(11) . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
P3 C20 H20 106.6 . . ?
C21 C20 P3 111.06(9) . . ?
C21 C20 H20 106.6 . . ?
C25 C20 P3 114.57(9) . . ?
C25 C20 H20 106.6 . . ?
C25 C20 C21 110.97(11) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.92(11) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.75(12) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.10(12) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.10(12) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C20 C25 H25A 109.7 . . ?
C20 C25 H25B 109.7 . . ?
C24 C25 C20 109.75(11) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 S2 O6 113.88(7) . . ?
O4 S2 C28 102.85(7) . . ?
O5 S2 O4 115.92(7) . . ?
O5 S2 O6 115.07(7) . . ?
O5 S2 C28 103.58(7) . . ?
O6 S2 C28 103.12(7) . . ?
F4 C28 S2 110.99(11) . . ?
F5 C28 S2 110.75(12) . . ?
F5 C28 F4 107.06(13) . . ?
F6 C28 S2 111.51(11) . . ?
F6 C28 F4 108.52(15) . . ?
F6 C28 F5 107.85(13) . . ?
O1 S1 C27 102.33(7) . . ?
O2 S1 O1 115.30(8) . . ?
O2 S1 C27 102.24(7) . . ?
O3 S1 O1 114.52(8) . . ?
O3 S1 O2 115.84(8) . . ?
O3 S1 C27 103.89(8) . . ?
F1 C27 S1 112.03(11) . . ?
F1 C27 F2 107.35(12) . . ?
F1 C27 F3 107.05(12) . . ?
F2 C27 S1 112.27(10) . . ?
F2 C27 F3 107.15(12) . . ?
F3 C27 S1 110.71(10) . . ?

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
P1 P2 C00J N1 49.07(10) . . . . ?
P1 P2 C00J C00R -132.24(10) . . . . ?
P1 C1 C2 C3 -174.61(10) . . . . ?
P1 C1 C6 C5 174.29(10) . . . . ?
P1 C7 C8 C9 -174.71(9) . . . . ?
P1 C7 C12 C11 175.24(9) . . . . ?
P2 P1 C1 C2 -98.78(10) . . . . ?
P2 P1 C1 C6 28.78(10) . . . . ?
P2 P1 C7 C8 173.81(8) . . . . ?
P2 P1 C7 C12 -61.08(10) . . . . ?
P2 P3 C14 C15 90.64(9) . . . . ?
P2 P3 C14 C19 -37.10(10) . . . . ?
P2 P3 C20 C21 178.00(8) . . . . ?
P2 P3 C20 C25 51.29(10) . . . . ?
P2 C00J C00R C00Z -176.52(10) . . . . ?
P3 P2 C00J N1 -60.64(10) . . . . ?
P3 P2 C00J C00R 118.04(10) . . . . ?
P3 C14 C15 C16 171.40(9) . . . . ?
P3 C14 C19 C18 -172.76(9) . . . . ?
P3 C20 C21 C22 174.66(9) . . . . ?
P3 C20 C25 C24 -175.31(10) . . . . ?
N1 C00J C00R C00Z 2.1(2) . . . . ?
N1 C00U C010 C00Z 1.8(2) . . . . ?
C00J N1 C00U C010 -0.5(2) . . . . ?
C00J C00R C00Z C010 -0.7(2) . . . . ?
C00R C00Z C010 C00U -1.1(2) . . . . ?
C00U N1 C00J P2 177.12(10) . . . . ?
C00U N1 C00J C00R -1.46(19) . . . . ?
C1 P1 C7 C8 -72.50(10) . . . . ?
C1 P1 C7 C12 52.60(11) . . . . ?
C1 C2 C3 C4 -56.57(16) . . . . ?
C2 C1 C6 C5 -57.19(15) . . . . ?
C2 C3 C4 C5 57.06(17) . . . . ?
C3 C4 C5 C6 -56.99(17) . . . . ?
C4 C5 C6 C1 57.07(16) . . . . ?
C6 C1 C2 C3 56.54(15) . . . . ?
C7 P1 C1 C2 146.52(10) . . . . ?
C7 P1 C1 C6 -85.92(10) . . . . ?
C7 C8 C9 C10 -55.77(15) . . . . ?
C8 C7 C12 C11 -59.62(14) . . . . ?
C8 C9 C10 C11 54.81(16) . . . . ?
C9 C10 C11 C12 -55.61(16) . . . . ?
C10 C11 C12 C7 58.02(15) . . . . ?
C12 C7 C8 C9 58.29(14) . . . . ?
C13 P1 C1 C2 26.03(12) . . . . ?
C13 P1 C1 C6 153.59(10) . . . . ?
C13 P1 C7 C8 49.55(10) . . . . ?
C13 P1 C7 C12 174.66(9) . . . . ?
C14 P3 C20 C21 63.98(11) . . . . ?
C14 P3 C20 C25 -62.73(11) . . . . ?
C14 C15 C16 C17 56.96(15) . . . . ?
C15 C14 C19 C18 58.49(14) . . . . ?
C15 C16 C17 C18 -55.00(16) . . . . ?
C16 C17 C18 C19 54.36(16) . . . . ?
C17 C18 C19 C14 -55.93(15) . . . . ?
C19 C14 C15 C16 -58.86(14) . . . . ?
C20 P3 C14 C15 -153.45(9) . . . . ?
C20 P3 C14 C19 78.81(11) . . . . ?
C20 C21 C22 C23 55.37(15) . . . . ?
C21 C20 C25 C24 57.93(15) . . . . ?
C21 C22 C23 C24 -55.68(16) . . . . ?
C22 C23 C24 C25 56.69(16) . . . . ?
C23 C24 C25 C20 -57.66(16) . . . . ?
C25 C20 C21 C22 -56.68(15) . . . . ?
C26 P3 C14 C15 -34.87(11) . . . . ?
C26 P3 C14 C19 -162.61(9) . . . . ?
C26 P3 C20 C21 -55.08(11) . . . . ?
C26 P3 C20 C25 178.21(10) . . . . ?
O4 S2 C28 F4 -178.63(12) . . . . ?
O4 S2 C28 F5 62.60(12) . . . . ?
O4 S2 C28 F6 -57.51(13) . . . . ?
O5 S2 C28 F4 60.28(13) . . . . ?
O5 S2 C28 F5 -58.49(12) . . . . ?
O5 S2 C28 F6 -178.59(11) . . . . ?
O6 S2 C28 F4 -59.98(13) . . . . ?
O6 S2 C28 F5 -178.75(10) . . . . ?
O6 S2 C28 F6 61.14(12) . . . . ?
O1 S1 C27 F1 170.68(10) . . . . ?
O1 S1 C27 F2 49.80(12) . . . . ?
O1 S1 C27 F3 -69.91(11) . . . . ?
O2 S1 C27 F1 -69.64(12) . . . . ?
O2 S1 C27 F2 169.47(11) . . . . ?
O2 S1 C27 F3 49.77(12) . . . . ?
O3 S1 C27 F1 51.23(12) . . . . ?
O3 S1 C27 F2 -69.65(12) . . . . ?
O3 S1 C27 F3 170.65(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_21OTf
_database_code_depnum_ccdc_archive 'CCDC 1950480'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 N2 P, C F3 O3 S'
_chemical_formula_sum            'C11 H8 F3 N2 O3 P S'
_chemical_formula_weight         336.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2241(5)
_cell_length_b                   9.0577(7)
_cell_length_c                   10.9162(8)
_cell_angle_alpha                95.055(3)
_cell_angle_beta                 99.126(3)
_cell_angle_gamma                109.450(3)
_cell_volume                     657.34(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.107
_cell_measurement_theta_min      2.841
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0332 before and 0.0287 after correction.
The Ratio of minimum to maximum transmission is 0.9315.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.123
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3277
_reflns_number_total             3836
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.2272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C5(H5), C11(H11), C3(H3), C10(H10), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64664(5) 0.81512(4) 0.22408(3) 0.01636(9) Uani 1 1 d . . . . .
P1 P 0.13914(6) 0.70132(4) 0.54878(3) 0.02044(10) Uani 1 1 d . . . . .
F1 F 0.90224(14) 0.66513(12) 0.23563(10) 0.0313(2) Uani 1 1 d . . . . .
F2 F 0.65694(16) 0.56795(12) 0.32841(11) 0.0378(3) Uani 1 1 d . . . . .
F3 F 0.60861(16) 0.52888(12) 0.12711(11) 0.0401(3) Uani 1 1 d . . . . .
O3 O 0.77513(16) 0.91822(13) 0.33514(10) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.69844(18) 0.86458(14) 0.10808(10) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.43584(16) 0.75991(13) 0.22544(11) 0.0256(2) Uani 1 1 d . . . . .
N1 N 0.25962(17) 0.75729(13) 0.79309(11) 0.0172(2) Uani 1 1 d . . . . .
N2 N 0.39033(18) 0.79755(13) 0.61951(11) 0.0179(2) Uani 1 1 d . . . . .
C7 C 0.43180(19) 0.81954(14) 0.74730(11) 0.0134(2) Uani 1 1 d . . . . .
C6 C 0.2519(2) 0.76068(16) 0.91981(13) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.3676 0.8091 0.9810 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6263(2) 0.89257(16) 0.81689(12) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.6519 0.9053 0.9041 0.020 Uiso 1 1 calc R . . . .
C1 C 0.0908(2) 0.68789(15) 0.69875(13) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.7076(2) 0.63572(17) 0.22902(14) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.7786(2) 0.94513(17) 0.75300(13) 0.0197(3) Uani 1 1 d . . . . .
H9 H 0.9098 0.9951 0.7970 0.024 Uiso 1 1 calc R . . . .
C5 C 0.0733(2) 0.69229(18) 0.95234(15) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.0654 0.6945 1.0367 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5457(2) 0.85074(16) 0.55584(13) 0.0195(3) Uani 1 1 d . . . . .
H11 H 0.5188 0.8365 0.4686 0.023 Uiso 1 1 calc R . . . .
C3 C -0.0941(2) 0.61477(18) 0.73501(16) 0.0247(3) Uani 1 1 d . . . . .
H3 H -0.2100 0.5650 0.6742 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7369(2) 0.92352(17) 0.62042(14) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.8406 0.9592 0.5773 0.025 Uiso 1 1 calc R . . . .
C4 C -0.1022(2) 0.61725(18) 0.85846(16) 0.0266(3) Uani 1 1 d . . . . .
H4 H -0.2241 0.5692 0.8817 0.032 Uiso 1 1 calc R . . . .


_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
S1 O3 1.4387(11) . ?
S1 O2 1.4433(11) . ?
S1 O1 1.4389(11) . ?
S1 C12 1.8224(15) . ?
P1 N2 1.7413(13) . ?
P1 C1 1.7333(14) . ?
F1 C12 1.3300(17) . ?
F2 C12 1.3348(17) . ?
F3 C12 1.3351(17) . ?
N1 C7 1.3765(16) . ?
N1 C6 1.3912(17) . ?
N1 C1 1.3855(18) . ?
N2 C7 1.3617(16) . ?
N2 C11 1.3859(18) . ?
C7 C8 1.3936(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.352(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.3704(19) . ?
C1 C3 1.4160(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.418(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.357(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(2) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?

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
O3 S1 O2 114.27(7) . . ?
O3 S1 O1 115.51(7) . . ?
O3 S1 C12 103.27(7) . . ?
O2 S1 C12 103.03(7) . . ?
O1 S1 O2 115.26(7) . . ?
O1 S1 C12 103.03(7) . . ?
C1 P1 N2 87.08(6) . . ?
C7 N1 C6 124.70(12) . . ?
C7 N1 C1 112.73(11) . . ?
C1 N1 C6 122.56(12) . . ?
C7 N2 P1 115.69(9) . . ?
C7 N2 C11 119.25(12) . . ?
C11 N2 P1 125.05(10) . . ?
N1 C7 C8 127.05(12) . . ?
N2 C7 N1 110.72(11) . . ?
N2 C7 C8 122.21(12) . . ?
N1 C6 H6 120.6 . . ?
C5 C6 N1 118.82(14) . . ?
C5 C6 H6 120.6 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.04(12) . . ?
C9 C8 H8 121.0 . . ?
N1 C1 P1 113.75(10) . . ?
N1 C1 C3 117.61(13) . . ?
C3 C1 P1 128.63(11) . . ?
F1 C12 S1 111.90(10) . . ?
F1 C12 F2 107.67(12) . . ?
F1 C12 F3 107.64(12) . . ?
F2 C12 S1 111.03(10) . . ?
F2 C12 F3 107.12(12) . . ?
F3 C12 S1 111.26(10) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.13(13) . . ?
C10 C9 H9 119.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.28(14) . . ?
C4 C5 H5 119.9 . . ?
N2 C11 H11 119.9 . . ?
C10 C11 N2 120.23(13) . . ?
C10 C11 H11 119.9 . . ?
C1 C3 H3 120.0 . . ?
C4 C3 C1 120.02(14) . . ?
C4 C3 H3 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.13(13) . . ?
C11 C10 H10 119.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.68(14) . . ?
C3 C4 H4 119.7 . . ?

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
P1 N2 C7 N1 0.50(14) . . . . ?
P1 N2 C7 C8 179.02(10) . . . . ?
P1 N2 C11 C10 -179.51(11) . . . . ?
P1 C1 C3 C4 -179.66(12) . . . . ?
O3 S1 C12 F1 -55.84(12) . . . . ?
O3 S1 C12 F2 64.50(12) . . . . ?
O3 S1 C12 F3 -176.30(10) . . . . ?
O2 S1 C12 F1 63.37(12) . . . . ?
O2 S1 C12 F2 -176.29(10) . . . . ?
O2 S1 C12 F3 -57.08(12) . . . . ?
O1 S1 C12 F1 -176.42(10) . . . . ?
O1 S1 C12 F2 -56.08(12) . . . . ?
O1 S1 C12 F3 63.13(12) . . . . ?
N1 C7 C8 C9 179.14(13) . . . . ?
N1 C6 C5 C4 0.6(2) . . . . ?
N1 C1 C3 C4 1.4(2) . . . . ?
N2 P1 C1 N1 1.33(10) . . . . ?
N2 P1 C1 C3 -177.67(14) . . . . ?
N2 C7 C8 C9 0.9(2) . . . . ?
N2 C11 C10 C9 0.1(2) . . . . ?
C7 N1 C6 C5 -178.68(13) . . . . ?
C7 N1 C1 P1 -1.36(15) . . . . ?
C7 N1 C1 C3 177.76(12) . . . . ?
C7 N2 C11 C10 0.2(2) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C6 N1 C7 N2 179.96(12) . . . . ?
C6 N1 C7 C8 1.5(2) . . . . ?
C6 N1 C1 P1 179.21(10) . . . . ?
C6 N1 C1 C3 -1.67(19) . . . . ?
C6 C5 C4 C3 -0.9(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C1 P1 N2 C7 -1.05(10) . . . . ?
C1 P1 N2 C11 178.65(12) . . . . ?
C1 N1 C7 N2 0.54(16) . . . . ?
C1 N1 C7 C8 -177.89(13) . . . . ?
C1 N1 C6 C5 0.7(2) . . . . ?
C1 C3 C4 C5 -0.1(2) . . . . ?
C11 N2 C7 N1 -179.21(11) . . . . ?
C11 N2 C7 C8 -0.69(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-03-11
_olex2_date_sample_submission    2015-03-11
_olex2_submission_original_sample_id jjw0327
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9d
_database_code_depnum_ccdc_archive 'CCDC 1950481'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 N P3'
_chemical_formula_sum            'C19 H18 N P3'
_chemical_formula_weight         353.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H72 N4 P12 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.5691(4)
_cell_length_b                   10.80809(17)
_cell_length_c                   5.99320(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1721.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12900
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1870
_cell_measurement_theta_min      3.3070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0576
-1 -1 0 0.0576
-1 1 0 0.0481
1 -1 0 0.0791
1 0 1 0.1707
-1 1 -4 0.1876
16 3 -1 0.1540

_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0035 1.0013 -0.0006 0.0258 0.0938 -0.1195
-1.0035 -1.0013 0.0006 -0.0258 -0.0938 0.1195
-0.9950 1.0013 -0.0003 0.1128 0.0954 -0.0430
0.9950 -1.0013 0.0003 -0.1128 -0.0954 0.0430
0.9954 0.0021 0.9990 0.0713 -0.1929 -0.1641
-0.9794 0.9927 -3.9966 -0.3463 0.8639 0.4603
16.0049 3.0015 -1.0021 -0.6033 0.4634 -0.7297

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.045
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  40.00   0.50    1.00    --  -38.50  19.00  90.00  230
  2  ω    -28.00  69.00   0.50    1.00    --   42.50 -57.00-120.00  194
  3  ω    -30.00  65.00   0.50    1.00    --   42.50 -38.00 120.00  190
  4  ω     23.00  98.00   0.50    1.00    --   42.50-125.00-180.00  150
  5  ω     20.00 115.00   0.50    1.00    --   42.50  38.00 -60.00  190
  6  ω      1.00  82.00   0.50    1.00    --   42.50 -99.00  30.00  162
  7  ω     39.00 121.00   0.50    4.00    --  111.00-125.00  30.00  164
  8  ω     31.00 156.00   0.50    4.00    --  111.00 -15.00-150.00  250
  9  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00 150.00  158
 10  ω     87.00 178.00   0.50    4.00    --  111.00  45.00-180.00  182
 11  ω     37.00 142.00   0.50    4.00    --  111.00 -77.00  60.00  210
 12  ω     41.00 139.00   0.50    4.00    --  111.00 -61.00-180.00  196
 13  ω     87.00 178.00   0.50    4.00    --  111.00  30.00  60.00  182
 14  ω     87.00 178.00   0.50    4.00    --  111.00  30.00 -90.00  182
 15  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00-120.00  158
 16  ω     30.00  88.00   0.50    4.00    --  111.00 -94.00  30.00  116
 17  ω     75.00 121.00   0.50    4.00    --  111.00-125.00   0.00   92
 18  ω     53.00 120.00   0.50    4.00    --  111.00-125.00  90.00  134
 19  ω     80.00 121.00   0.50    4.00    --  111.00-125.00-120.00   82
 20  ω     47.00 112.00   0.50    4.00    --  111.00 -30.00  30.00  130
 21  ω     88.00 178.00   0.50    4.00    --  111.00  45.00-150.00  180
 22  ω     40.00  80.00   0.50    4.00    --  111.00-125.00 150.00   80
 23  ω     96.00 121.00   0.50    4.00    --  111.00-125.00 150.00   50
 24  ω     98.00 135.00   0.50    4.00    --  111.00 -45.00-150.00   74
 25  ω    106.00 146.00   0.50    4.00    --  111.00  30.00 150.00   80
 26  ω     31.00  63.00   0.50    4.00    --  111.00 -94.00  90.00   64
 27  ω     48.00  89.00   0.50    4.00    --  111.00 -45.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435471000
_diffrn_orient_matrix_UB_12      0.0694555000
_diffrn_orient_matrix_UB_13      0.1145698000
_diffrn_orient_matrix_UB_21      -0.0008063000
_diffrn_orient_matrix_UB_22      0.0944143000
_diffrn_orient_matrix_UB_23      -0.1925100000
_diffrn_orient_matrix_UB_31      -0.0382852000
_diffrn_orient_matrix_UB_32      -0.0810057000
_diffrn_orient_matrix_UB_33      -0.1259143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3531
_reflns_number_total             3535
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+2.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(4) 0.05(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41919(4) 0.62658(11) 0.4424(2) 0.0281(3) Uani 1 1 d . . . . .
P2 P 0.35492(4) 0.49403(11) 0.3703(2) 0.0272(3) Uani 1 1 d . . . . .
P3 P 0.37761(4) 0.34815(10) 0.6050(2) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.29113(16) 0.5154(4) 0.7331(8) 0.0348(10) Uani 1 1 d . . . . .
C1 C 0.45008(18) 0.5371(5) 0.6674(9) 0.0320(11) Uani 1 1 d . . . . .
H1A H 0.4785 0.4930 0.6036 0.038 Uiso 1 1 calc R . . . .
H1B H 0.4634 0.5949 0.7762 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4169(2) 0.4437(5) 0.7896(9) 0.0334(11) Uani 1 1 d . . . . .
H2A H 0.3951 0.4881 0.8920 0.040 Uiso 1 1 calc R . . . .
H2B H 0.4382 0.3896 0.8776 0.040 Uiso 1 1 calc R . . . .
C3 C 0.30249(16) 0.5642(4) 0.5327(8) 0.0267(9) Uani 1 1 d . . . . .
C4 C 0.27757(19) 0.6638(5) 0.4403(10) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.2854 0.6921 0.2980 0.043 Uiso 1 1 calc R . . . .
C5 C 0.23989(19) 0.7211(5) 0.5686(11) 0.0408(13) Uani 1 1 d . . . . .
H5 H 0.2225 0.7893 0.5136 0.049 Uiso 1 1 calc R . . . .
C6 C 0.22925(19) 0.6748(5) 0.7759(11) 0.0390(12) Uani 1 1 d . . . . .
H6 H 0.2050 0.7121 0.8653 0.047 Uiso 1 1 calc R . . . .
C7 C 0.25490(19) 0.5721(5) 0.8501(11) 0.0396(12) Uani 1 1 d . . . . .
H7 H 0.2466 0.5402 0.9894 0.047 Uiso 1 1 calc R . . . .
C8 C 0.38809(16) 0.7551(4) 0.5931(10) 0.0287(9) Uani 1 1 d . . . . .
C9 C 0.38696(18) 0.8666(5) 0.4770(11) 0.0346(11) Uani 1 1 d . . . . .
H9 H 0.4013 0.8717 0.3357 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3645(2) 0.9707(5) 0.5714(11) 0.0398(13) Uani 1 1 d . . . . .
H10 H 0.3639 1.0450 0.4930 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3431(2) 0.9640(5) 0.7803(11) 0.0393(13) Uani 1 1 d . . . . .
H11 H 0.3274 1.0330 0.8418 0.047 Uiso 1 1 calc R . . . .
C12 C 0.34514(19) 0.8532(5) 0.8994(10) 0.0384(12) Uani 1 1 d . . . . .
H12 H 0.3314 0.8484 1.0419 0.046 Uiso 1 1 calc R . . . .
C13 C 0.36773(18) 0.7502(4) 0.8039(9) 0.0296(10) Uani 1 1 d . . . . .
H13 H 0.3691 0.6766 0.8839 0.036 Uiso 1 1 calc R . . . .
C14 C 0.42443(16) 0.2686(4) 0.4288(9) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.41033(18) 0.2232(4) 0.2187(9) 0.0293(10) Uani 1 1 d . . . . .
H15 H 0.3792 0.2444 0.1590 0.035 Uiso 1 1 calc R . . . .
C16 C 0.44242(17) 0.1474(4) 0.1001(10) 0.0310(10) Uani 1 1 d . . . . .
H16 H 0.4325 0.1167 -0.0380 0.037 Uiso 1 1 calc R . . . .
C17 C 0.48922(18) 0.1165(4) 0.1846(10) 0.0335(11) Uani 1 1 d . . . . .
H17 H 0.5108 0.0657 0.1037 0.040 Uiso 1 1 calc R . . . .
C18 C 0.50345(18) 0.1615(4) 0.3878(10) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.5350 0.1413 0.4440 0.039 Uiso 1 1 calc R . . . .
C19 C 0.47209(18) 0.2359(4) 0.5110(9) 0.0289(10) Uani 1 1 d . . . . .
H19 H 0.4825 0.2647 0.6497 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2703(16) . ?
P1 C1 1.851(5) . ?
P1 C8 1.851(5) . ?
P2 P3 2.1971(18) . ?
P2 C3 1.861(5) . ?
P3 C2 1.838(5) . ?
P3 C14 1.844(5) . ?
N1 C3 1.346(7) . ?
N1 C7 1.339(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.528(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(7) . ?
C8 C13 1.375(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(7) . ?
C14 C19 1.404(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(7) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 98.18(16) . . ?
C8 P1 P2 103.33(15) . . ?
C8 P1 C1 103.6(2) . . ?
P3 P2 P1 97.16(7) . . ?
C3 P2 P1 101.91(15) . . ?
C3 P2 P3 99.40(17) . . ?
C2 P3 P2 97.92(18) . . ?
C2 P3 C14 102.9(2) . . ?
C14 P3 P2 98.81(17) . . ?
C7 N1 C3 116.7(5) . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 116.0(3) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
P3 C2 H2A 108.7 . . ?
P3 C2 H2B 108.7 . . ?
C1 C2 P3 114.2(4) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 P2 118.3(4) . . ?
N1 C3 C4 123.8(5) . . ?
C4 C3 P2 117.9(4) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(5) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(5) . . ?
C7 C6 H6 120.5 . . ?
N1 C7 C6 123.8(6) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C9 C8 P1 114.6(4) . . ?
C13 C8 P1 126.5(4) . . ?
C13 C8 C9 118.9(5) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.2(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 P3 119.8(4) . . ?
C15 C14 C19 117.9(4) . . ?
C19 C14 P3 121.7(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H19 119.8 . . ?

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
P1 P2 C3 N1 -99.9(3) . . . . ?
P1 P2 C3 C4 79.9(4) . . . . ?
P1 C1 C2 P3 45.3(5) . . . . ?
P1 C8 C9 C10 179.8(4) . . . . ?
P1 C8 C13 C12 -179.8(4) . . . . ?
P2 P1 C1 C2 -22.4(4) . . . . ?
P2 P1 C8 C9 -112.5(3) . . . . ?
P2 P1 C8 C13 68.8(4) . . . . ?
P2 P3 C2 C1 -41.3(4) . . . . ?
P2 P3 C14 C15 -56.5(4) . . . . ?
P2 P3 C14 C19 132.9(3) . . . . ?
P2 C3 C4 C5 -176.5(4) . . . . ?
P3 P2 C3 N1 -0.5(4) . . . . ?
P3 P2 C3 C4 179.4(3) . . . . ?
P3 C14 C15 C16 -170.0(4) . . . . ?
P3 C14 C19 C18 170.6(3) . . . . ?
N1 C3 C4 C5 3.4(7) . . . . ?
C1 P1 C8 C9 145.5(4) . . . . ?
C1 P1 C8 C13 -33.1(5) . . . . ?
C2 P3 C14 C15 -156.8(4) . . . . ?
C2 P3 C14 C19 32.6(4) . . . . ?
C3 N1 C7 C6 0.4(8) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C6 C7 N1 1.8(9) . . . . ?
C7 N1 C3 P2 176.8(4) . . . . ?
C7 N1 C3 C4 -3.1(7) . . . . ?
C8 P1 C1 C2 83.5(4) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C8 C13 C12 1.6(7) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 C8 -0.2(7) . . . . ?
C13 C8 C9 C10 -1.5(7) . . . . ?
C14 P3 C2 C1 59.7(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C17 C18 C19 C14 -0.6(7) . . . . ?
C19 C14 C15 C16 1.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.630
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(4)
2 0.05(4)

####################################################################### 
# 
# 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_19OTf2
_database_code_depnum_ccdc_archive 'CCDC 1950486'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 N2 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H58 F6 N2 O6 P4 S2'
_chemical_formula_weight         940.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H58F6N2O6P4S2
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5582(7)
_cell_length_b                   9.6936(8)
_cell_length_c                   11.8527(8)
_cell_angle_alpha                87.895(6)
_cell_angle_beta                 80.107(6)
_cell_angle_gamma                86.923(6)
_cell_volume                     1079.88(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4640
_cell_measurement_theta_min      4.6670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             494
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0181
0 0 1 0.0181
0 1 0 0.0240
0 -1 0 0.0240
1 0 0 0.1084
-1 0 0 0.1084

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0012 -0.0004 -1.0004 -0.0707 0.1116 0.0026
-0.0012 0.0004 1.0004 0.0707 -0.1116 -0.0026
0.0022 0.9999 -0.0009 -0.0216 -0.0046 -0.1577
-0.0022 -0.9999 0.0009 0.0216 0.0046 0.1577
1.0006 0.0072 -0.0036 -0.1493 -0.0613 0.0286
-1.0006 -0.0072 0.0036 0.1493 0.0613 -0.0286

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7302
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.310
_diffrn_reflns_theta_min         3.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -74.00   0.50    4.00    --  -38.50 -38.00-180.00   74
  2  ω    -61.00  31.00   0.50    4.00    --  -38.50  57.00-120.00  184
  3  ω   -109.00 -16.00   0.50    4.00    --  -38.50 -57.00  90.00  186
  4  ω    -55.00  29.00   0.50    4.00    --  -38.50  38.00   0.00  168
  5  ω     46.00  73.00   0.50    4.00    --   42.25 -99.00-120.00   54
  6  ω      1.00  70.00   0.50    4.00    --   42.25 -99.00  60.00  138
  7  ω     39.00  84.00   0.50   16.00    --  111.00 -94.00   0.00   90
  8  ω     39.00 126.00   0.50   16.00    --  111.00 -30.00  30.00  174
  9  ω     84.00 117.00   0.50   16.00    --  111.00 -77.00  90.00   66
 10  ω     39.00 113.00   0.50   16.00    --  111.00-125.00 -60.00  148
 11  ω     30.00  85.00   0.50   16.00    --  111.00 -94.00  60.00  110
 12  ω     39.00 176.00   0.50   16.00    --  111.00   0.00 -90.00  274
 13  ω     59.00 135.00   0.50   16.00    --  111.00 -45.00-150.00  152
 14  ω    104.00 131.00   0.50   16.00    --  111.00 -30.00 -60.00   54
 15  ω     96.00 123.00   0.50   16.00    --  111.00 125.00 -90.00   54
 16  ω     68.00 116.00   0.50   16.00    --  111.00 -30.00 120.00   96
 17  ω     71.00 121.00   0.50   16.00    --  111.00-125.00  60.00  100
 18  ω     53.00 103.00   0.50   16.00    --  111.00-125.00 -90.00  100
 19  ω     75.00 110.00   0.50   16.00    --  111.00-125.00   0.00   70
 20  ω     52.00 107.00   0.50   16.00    --  111.00 -94.00  90.00  110
 21  ω    102.00 149.00   0.50   16.00    --  111.00  45.00 -60.00   94
 22  ω     72.00 134.00   0.50   16.00    --  111.00 -45.00  60.00  124
 23  ω     67.00  81.50   0.50   16.00    --  111.00-125.00-120.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1488090000
_diffrn_orient_matrix_UB_12      -0.0211829000
_diffrn_orient_matrix_UB_13      0.0704627000
_diffrn_orient_matrix_UB_21      -0.0616560000
_diffrn_orient_matrix_UB_22      -0.0046122000
_diffrn_orient_matrix_UB_23      -0.1115799000
_diffrn_orient_matrix_UB_31      0.0297425000
_diffrn_orient_matrix_UB_32      -0.1577338000
_diffrn_orient_matrix_UB_33      -0.0024746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5821
_reflns_number_total             7302
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5907(16) 0.4093(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
S1A \\sim F1A \\sim F2A \\sim F3A \\sim O2A \\sim O1 \\sim O3A \\sim C19A \\sim
S1B \\sim F1B \\sim F2B \\sim F3B \\sim O3B \\sim O2B \\sim C19B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O3B)=Sof(O2B)=Sof(C19B)=1-FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O2A)=Sof(O3A)=Sof(C19A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.25926(9) 0.47579(8) 0.14264(7) 0.0269(3) Uani 1 1 d . . . . .
P2 P 0.49565(9) 0.47626(8) 0.09338(7) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.5533(3) 0.7465(3) 0.0448(3) 0.0348(7) Uani 1 1 d . . . . .
C1 C 0.1659(4) 0.4155(4) 0.0361(3) 0.0329(7) Uani 1 1 d . . . . .
H1A H 0.1891 0.4697 -0.0334 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.0654 0.4243 0.0632 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.1934 0.3202 0.0215 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.1848(4) 0.6498(3) 0.1778(3) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.2464 0.6914 0.2239 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0346(4) 0.6497(4) 0.2487(3) 0.0333(8) Uani 1 1 d . . . . .
H3A H 0.0366 0.5978 0.3200 0.040 Uiso 1 1 calc R . . . .
H3B H -0.0284 0.6054 0.2067 0.040 Uiso 1 1 calc R . . . .
C4 C -0.0209(5) 0.7987(4) 0.2742(3) 0.0407(9) Uani 1 1 d . . . . .
H4A H -0.1185 0.7980 0.3140 0.049 Uiso 1 1 calc R . . . .
H4B H 0.0354 0.8382 0.3245 0.049 Uiso 1 1 calc R . . . .
C5 C -0.0148(5) 0.8892(4) 0.1657(3) 0.0411(9) Uani 1 1 d . . . . .
H5A H -0.0804 0.8567 0.1196 0.049 Uiso 1 1 calc R . . . .
H5B H -0.0447 0.9835 0.1864 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1340(4) 0.8870(3) 0.0955(3) 0.0353(8) Uani 1 1 d . . . . .
H6A H 0.1979 0.9288 0.1382 0.042 Uiso 1 1 calc R . . . .
H6B H 0.1331 0.9408 0.0249 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1877(4) 0.7387(3) 0.0674(3) 0.0304(7) Uani 1 1 d . . . . .
H7A H 0.2841 0.7389 0.0252 0.036 Uiso 1 1 calc R . . . .
H7B H 0.1284 0.6994 0.0194 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2296(4) 0.3591(3) 0.2679(3) 0.0294(7) Uani 1 1 d . . . . .
H8 H 0.1273 0.3620 0.2976 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2767(4) 0.2081(3) 0.2372(3) 0.0327(7) Uani 1 1 d . . . . .
H9A H 0.2255 0.1779 0.1794 0.039 Uiso 1 1 calc R . . . .
H9B H 0.3775 0.2021 0.2063 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2463(4) 0.1149(3) 0.3445(3) 0.0353(8) Uani 1 1 d . . . . .
H10A H 0.2799 0.0210 0.3255 0.042 Uiso 1 1 calc R . . . .
H10B H 0.1445 0.1148 0.3708 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3185(5) 0.1629(4) 0.4407(3) 0.0374(8) Uani 1 1 d . . . . .
H11A H 0.4209 0.1544 0.4176 0.045 Uiso 1 1 calc R . . . .
H11B H 0.2929 0.1044 0.5086 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2730(5) 0.3137(4) 0.4689(3) 0.0389(9) Uani 1 1 d . . . . .
H12A H 0.1719 0.3206 0.4987 0.047 Uiso 1 1 calc R . . . .
H12B H 0.3231 0.3437 0.5275 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3053(4) 0.4073(3) 0.3625(3) 0.0325(7) Uani 1 1 d . . . . .
H13A H 0.4071 0.4052 0.3354 0.039 Uiso 1 1 calc R . . . .
H13B H 0.2737 0.5017 0.3815 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5234(4) 0.6562(3) 0.1316(3) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.5264(4) 0.6876(4) 0.2449(3) 0.0359(8) Uani 1 1 d . . . . .
H15 H 0.5087 0.6210 0.3034 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5565(4) 0.8213(4) 0.2679(3) 0.0409(9) Uani 1 1 d . . . . .
H16 H 0.5560 0.8467 0.3429 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5872(4) 0.9159(4) 0.1784(4) 0.0418(9) Uani 1 1 d . . . . .
H17 H 0.6080 1.0060 0.1915 0.050 Uiso 1 1 calc R . . . .
C18 C 0.5861(4) 0.8732(4) 0.0685(4) 0.0396(8) Uani 1 1 d . . . . .
H18 H 0.6094 0.9361 0.0079 0.048 Uiso 1 1 calc R . . . .
S1A S 0.7754(13) 0.3049(13) 0.2780(9) 0.0432(19) Uani 0.552(15) 1 d . U P A 1
F1A F 0.6846(9) 0.2597(12) 0.4985(7) 0.074(3) Uani 0.552(15) 1 d . U P A 1
F2A F 0.892(3) 0.3330(17) 0.457(2) 0.051(3) Uani 0.552(15) 1 d . U P A 1
F3A F 0.8591(10) 0.1250(8) 0.4264(7) 0.0598(19) Uani 0.552(15) 1 d . U P A 1
O2A O 0.9119(13) 0.2876(12) 0.2131(11) 0.047(2) Uani 0.552(15) 1 d . U P A 1
O1 O 0.6747(3) 0.2087(3) 0.2496(3) 0.0475(7) Uani 1 1 d . U . . .
O3A O 0.7198(12) 0.4452(8) 0.2910(13) 0.070(3) Uani 0.552(15) 1 d . U P A 1
C19A C 0.8035(16) 0.2544(15) 0.4231(13) 0.041(2) Uani 0.552(15) 1 d . U P A 1
S1B S 0.7870(16) 0.2944(13) 0.2600(9) 0.0305(13) Uani 0.448(15) 1 d . U P A 2
F1B F 0.7948(17) 0.1634(15) 0.4531(9) 0.075(3) Uani 0.448(15) 1 d . U P A 2
F2B F 0.6523(9) 0.3410(16) 0.4637(8) 0.072(3) Uani 0.448(15) 1 d . U P A 2
F3B F 0.879(3) 0.370(2) 0.448(2) 0.045(3) Uani 0.448(15) 1 d . U P A 2
O3B O 0.7682(12) 0.4370(10) 0.2310(9) 0.048(2) Uani 0.448(15) 1 d . U P A 2
O2B O 0.9340(18) 0.2402(15) 0.2156(16) 0.051(3) Uani 0.448(15) 1 d . U P A 2
C19B C 0.778(2) 0.2901(19) 0.4103(19) 0.047(3) Uani 0.448(15) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2347(12) . ?
P1 C1 1.797(3) . ?
P1 C2 1.829(3) . ?
P1 C8 1.825(3) . ?
P2 P2 2.2327(16) 2_665 ?
P2 C14 1.862(3) . ?
N1 C14 1.329(5) . ?
N1 C18 1.336(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C3 1.534(5) . ?
C2 C7 1.537(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.535(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.529(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.546(4) . ?
C8 C13 1.535(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.527(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.529(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.394(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9300 . ?
S1A O2A 1.401(15) . ?
S1A O1 1.464(13) . ?
S1A O3A 1.437(14) . ?
S1A C19A 1.830(17) . ?
F1A C19A 1.320(16) . ?
F2A C19A 1.29(3) . ?
F3A C19A 1.338(14) . ?
O1 S1B 1.416(15) . ?
S1B O3B 1.421(15) . ?
S1B O2B 1.488(19) . ?
S1B C19B 1.77(2) . ?
F1B C19B 1.324(18) . ?
F2B C19B 1.34(2) . ?
F3B C19B 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 115.68(12) . . ?
C1 P1 C2 106.47(16) . . ?
C1 P1 C8 108.53(16) . . ?
C2 P1 P2 110.66(12) . . ?
C8 P1 P2 104.49(12) . . ?
C8 P1 C2 111.04(15) . . ?
P2 P2 P1 97.60(6) 2_665 . ?
C14 P2 P1 99.21(11) . . ?
C14 P2 P2 95.40(12) . 2_665 ?
C14 N1 C18 117.9(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2 107.6 . . ?
C3 C2 P1 112.8(2) . . ?
C3 C2 H2 107.6 . . ?
C3 C2 C7 111.3(3) . . ?
C7 C2 P1 109.8(2) . . ?
C7 C2 H2 107.6 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.8(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.3(3) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.6(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.6(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C6 C7 C2 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
P1 C8 H8 107.8 . . ?
C9 C8 P1 111.9(2) . . ?
C9 C8 H8 107.8 . . ?
C13 C8 P1 110.7(2) . . ?
C13 C8 H8 107.8 . . ?
C13 C8 C9 110.6(3) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.6(3) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.8(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.6(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 H13A 109.6 . . ?
C8 C13 H13B 109.6 . . ?
C12 C13 C8 110.1(3) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 P2 116.4(2) . . ?
N1 C14 C15 123.0(3) . . ?
C15 C14 P2 120.3(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
N1 C18 C17 123.5(4) . . ?
N1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
O2A S1A O1 113.4(9) . . ?
O2A S1A O3A 115.8(10) . . ?
O2A S1A C19A 102.9(10) . . ?
O1 S1A C19A 105.6(8) . . ?
O3A S1A O1 114.4(9) . . ?
O3A S1A C19A 102.7(8) . . ?
F1A C19A S1A 112.7(10) . . ?
F1A C19A F3A 107.2(12) . . ?
F2A C19A S1A 110.7(14) . . ?
F2A C19A F1A 108.3(15) . . ?
F2A C19A F3A 106.9(13) . . ?
F3A C19A S1A 110.8(11) . . ?
O1 S1B O3B 117.0(10) . . ?
O1 S1B O2B 116.9(11) . . ?
O1 S1B C19B 100.7(10) . . ?
O3B S1B O2B 111.5(11) . . ?
O3B S1B C19B 104.2(10) . . ?
O2B S1B C19B 103.9(13) . . ?
F1B C19B S1B 112.8(15) . . ?
F1B C19B F2B 106.5(16) . . ?
F1B C19B F3B 106.7(16) . . ?
F2B C19B S1B 111.5(13) . . ?
F2B C19B F3B 104.8(17) . . ?
F3B C19B S1B 113.9(17) . . ?

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
P1 P2 C14 N1 -105.4(3) . . . . ?
P1 P2 C14 C15 80.9(3) . . . . ?
P1 C2 C3 C4 -179.7(2) . . . . ?
P1 C2 C7 C6 -176.7(2) . . . . ?
P1 C8 C9 C10 -178.7(2) . . . . ?
P1 C8 C13 C12 176.9(2) . . . . ?
P2 P1 C2 C3 -161.0(2) . . . . ?
P2 P1 C2 C7 74.3(2) . . . . ?
P2 P1 C8 C9 -67.0(3) . . . . ?
P2 P1 C8 C13 56.9(2) . . . . ?
P2 P2 C14 N1 -6.8(3) 2_665 . . . ?
P2 P2 C14 C15 179.5(3) 2_665 . . . ?
P2 C14 C15 C16 175.9(3) . . . . ?
N1 C14 C15 C16 2.6(6) . . . . ?
C1 P1 C2 C3 72.5(3) . . . . ?
C1 P1 C2 C7 -52.1(3) . . . . ?
C1 P1 C8 C9 57.0(3) . . . . ?
C1 P1 C8 C13 -179.1(2) . . . . ?
C2 P1 C8 C9 173.7(2) . . . . ?
C2 P1 C8 C13 -62.4(3) . . . . ?
C2 C3 C4 C5 54.5(5) . . . . ?
C3 C2 C7 C6 57.8(4) . . . . ?
C3 C4 C5 C6 -55.1(5) . . . . ?
C4 C5 C6 C7 55.7(4) . . . . ?
C5 C6 C7 C2 -57.0(4) . . . . ?
C7 C2 C3 C4 -55.8(4) . . . . ?
C8 P1 C2 C3 -45.4(3) . . . . ?
C8 P1 C2 C7 -170.1(2) . . . . ?
C8 C9 C10 C11 -56.4(4) . . . . ?
C9 C8 C13 C12 -58.5(4) . . . . ?
C9 C10 C11 C12 56.2(4) . . . . ?
C10 C11 C12 C13 -56.5(4) . . . . ?
C11 C12 C13 C8 57.8(4) . . . . ?
C13 C8 C9 C10 57.4(4) . . . . ?
C14 N1 C18 C17 -1.6(6) . . . . ?
C14 C15 C16 C17 -2.3(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 N1 1.8(6) . . . . ?
C18 N1 C14 P2 -174.2(3) . . . . ?
C18 N1 C14 C15 -0.7(5) . . . . ?
O2A S1A C19A F1A -178.1(10) . . . . ?
O2A S1A C19A F2A 60.4(15) . . . . ?
O2A S1A C19A F3A -58.0(13) . . . . ?
O1 S1A C19A F1A -58.9(12) . . . . ?
O1 S1A C19A F2A 179.7(12) . . . . ?
O1 S1A C19A F3A 61.2(12) . . . . ?
O1 S1B C19B F1B 59.0(16) . . . . ?
O1 S1B C19B F2B -60.9(15) . . . . ?
O1 S1B C19B F3B -179.2(13) . . . . ?
O3A S1A C19A F1A 61.3(13) . . . . ?
O3A S1A C19A F2A -60.2(15) . . . . ?
O3A S1A C19A F3A -178.6(10) . . . . ?
O3B S1B C19B F1B -179.4(13) . . . . ?
O3B S1B C19B F2B 60.8(16) . . . . ?
O3B S1B C19B F3B -57.6(17) . . . . ?
O2B S1B C19B F1B -62.5(17) . . . . ?
O2B S1B C19B F2B 177.7(13) . . . . ?
O2B S1B C19B F3B 59.4(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.191
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5779 6607 1497 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4221 6553 1497 nmt 0.9997 -0.0026 -0.0000 0.1037 -1.0001 -0.0028 0.4263
0.0042 -1.0002

_twin_special_details            
;
Component 2 rotated by 179.7958° 
 around [0.98 0.05 0.21] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_20OTf
_database_code_depnum_ccdc_archive 'CCDC 1950483'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H50 P3, C F3 O3 S'
_chemical_formula_sum            'C27 H50 F3 O3 P3 S'
_chemical_formula_weight         604.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H100 F6 N16 O6 P6 S2 '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4338(4)
_cell_length_b                   12.5077(3)
_cell_length_c                   13.0479(4)
_cell_angle_alpha                114.387(3)
_cell_angle_beta                 96.369(2)
_cell_angle_gamma                116.073(3)
_cell_volume                     1550.40(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3810
_cell_measurement_theta_min      3.9730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -3 5 0.0468
3 2 -5 0.0504
3 2 -2 0.0918
-3 0 -2 0.1135
1 -1 4 0.0854
1 -1 0 0.0288
-1 1 0 0.0631
2 -5 3 0.0344
5 -2 -3 0.0410
0 2 -5 0.0639
-1 6 -1 0.0700
-3 1 4 0.0662
2 -4 -1 0.0648
3 -3 2 0.0660
3 -3 -2 0.0404
-2 -3 -2 0.0914

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -3.0000 5.0000 0.0547 -0.0028 -0.6765
2.5000 2.5000 -5.5000 0.0428 -0.0300 0.7195
3.0000 2.0000 -2.0000 -0.2716 -0.2667 0.4511
-3.0000 0.0000 -2.0000 0.3821 0.4629 -0.0313
1.0000 -1.0000 4.0000 -0.3199 -0.3204 -0.3032
1.0000 -1.0000 0.0000 0.0920 -0.1165 0.0082
-1.0000 1.0000 -0.0000 -0.0920 0.1165 -0.0082
2.0000 -5.0000 3.0000 0.3272 -0.3745 -0.3797
5.0000 -2.0000 -3.0000 0.3168 -0.4411 0.4370
0.0000 2.0000 -5.0000 0.2135 0.2473 0.4976
-1.5000 6.5000 -1.5000 -0.7372 0.2321 0.3754
-3.0000 1.0000 4.0000 -0.3865 0.1533 -0.4443
2.0000 -4.0000 -1.0000 0.5885 -0.1744 -0.0141
3.0000 -3.0000 2.0000 0.0701 -0.4515 -0.1312
3.0000 -3.0000 -2.0000 0.4820 -0.2476 0.1802
-1.5000 -3.5000 -1.5000 0.7701 0.2703 -0.1663

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.714
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 105.00   0.50    0.50    --   42.50  57.00  60.00  178
  2  ω     91.00 156.00   0.50    2.00    --  111.00  30.00  90.00  130
  3  ω    118.00 145.00   0.50    2.00    --  111.00  30.00   0.00   54
  4  ω     98.00 177.00   0.50    2.00    --  111.00  30.00 -60.00  158
  5  ω     98.00 147.00   0.50    2.00    --  111.00 125.00 -30.00   98
  6  ω     94.00 172.00   0.50    2.00    --  111.00  61.00 -30.00  156
  7  ω     87.00 113.00   0.50    2.00    --  111.00  30.00   0.00   52
  8  ω     85.00 170.00   0.50    2.00    --  111.00  61.00  30.00  170
  9  ω     91.00 127.00   0.50    2.00    --  111.00  45.00 120.00   72
 10  ω     88.00 128.00   0.50    2.00    --  111.00 -61.00   0.00   80
 11  ω     83.00 118.00   0.50    2.00    --  111.00-125.00  60.00   70
 12  ω     91.00 121.00   0.50    2.00    --  111.00-125.00 120.00   60
 13  ω     70.00  97.00   0.50    0.50    --   42.50-125.00   0.00   54
 14  ω     25.00  56.00   0.50    0.50    --   42.50-125.00   0.00   62
 15  ω     41.00  68.00   0.50    2.00    --  111.00-125.00 120.00   54
 16  ω     46.00  81.00   0.50    2.00    --  111.00 -61.00   0.00   70
 17  ω     85.00 142.00   0.50    2.00    --  111.00 -77.00 -60.00  114
 18  ω     89.00 121.00   0.50    2.00    --  111.00-125.00 -60.00   64
 19  ω     84.00 109.00   0.50    2.00    --  111.00 -94.00 -90.00   50
 20  ω     84.00 139.00   0.50    2.00    --  111.00 -61.00-120.00  110
 21  ω     61.00 109.00   0.50    0.50    --   42.50  38.00-180.00   96
 22  ω     52.00  81.00   0.50    2.00    --  111.00 -61.00-120.00   58
 23  ω     38.00  64.00   0.50    2.00    --  111.00 -94.00 -90.00   52
 24  ω     64.00 121.00   0.50    2.00    --  111.00-125.00-120.00  114
 25  ω     46.00 116.00   0.50    2.00    --  111.00-125.00-180.00  140
 26  ω     39.00 103.00   0.50    2.00    --  111.00-125.00 -90.00  128
 27  ω     40.00  91.00   0.50    2.00    --  111.00-125.00-150.00  102
 28  ω     37.00  65.00   0.50    2.00    --  111.00 -77.00 -60.00   56
 29  ω    -81.00  -7.00   0.50    0.50    --  -38.50 125.00-180.00  148
 30  ω    -32.00  -3.00   0.50    0.50    --  -38.50 125.00-120.00   58
 31  ω    -84.00 -59.00   0.50    0.50    --  -38.50 125.00-120.00   50
 32  ω   -101.00 -16.00   0.50    0.50    --  -38.50 -77.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587161000
_diffrn_orient_matrix_UB_12      -0.1507258000
_diffrn_orient_matrix_UB_13      -0.1029883000
_diffrn_orient_matrix_UB_21      -0.1203272000
_diffrn_orient_matrix_UB_22      -0.0038167000
_diffrn_orient_matrix_UB_23      -0.0509783000
_diffrn_orient_matrix_UB_31      0.0623468000
_diffrn_orient_matrix_UB_32      0.0541695000
_diffrn_orient_matrix_UB_33      -0.0778547000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5907
_reflns_number_total             6454
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C14(H14), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24056(11) 0.47848(12) 0.29190(10) 0.0131(2) Uani 1 1 d . . . . .
H1 H 0.1489 0.4071 0.2593 0.016 Uiso 1 1 calc R . . . .
C2 C 0.31101(12) 0.40170(13) 0.26034(11) 0.0169(2) Uani 1 1 d . . . . .
H2A H 0.2970 0.3479 0.2994 0.020 Uiso 1 1 calc R . . . .
H2B H 0.4024 0.4687 0.2897 0.020 Uiso 1 1 calc R . . . .
C3 C 0.26233(13) 0.30453(13) 0.12347(11) 0.0198(2) Uani 1 1 d . . . . .
H3A H 0.3090 0.2582 0.1047 0.024 Uiso 1 1 calc R . . . .
H3B H 0.1722 0.2338 0.0951 0.024 Uiso 1 1 calc R . . . .
C4 C 0.27981(13) 0.38519(14) 0.05879(11) 0.0214(3) Uani 1 1 d . . . . .
H4A H 0.2449 0.3211 -0.0276 0.026 Uiso 1 1 calc R . . . .
H4B H 0.3705 0.4501 0.0816 0.026 Uiso 1 1 calc R . . . .
C5 C 0.21233(13) 0.46474(14) 0.09082(11) 0.0214(3) Uani 1 1 d . . . . .
H5A H 0.1205 0.3990 0.0600 0.026 Uiso 1 1 calc R . . . .
H5B H 0.2291 0.5195 0.0526 0.026 Uiso 1 1 calc R . . . .
C6 C 0.25834(12) 0.56111(13) 0.22752(11) 0.0176(2) Uani 1 1 d . . . . .
H6A H 0.2101 0.6056 0.2452 0.021 Uiso 1 1 calc R . . . .
H6B H 0.3482 0.6332 0.2573 0.021 Uiso 1 1 calc R . . . .
C7 C 0.24281(11) 0.48274(12) 0.52497(10) 0.0129(2) Uani 1 1 d . . . . .
H7 H 0.2349 0.5367 0.6002 0.016 Uiso 1 1 calc R . . . .
C8 C 0.34630(11) 0.45607(12) 0.56121(11) 0.0147(2) Uani 1 1 d . . . . .
H8A H 0.3526 0.3952 0.4896 0.018 Uiso 1 1 calc R . . . .
H8B H 0.4288 0.5432 0.6072 0.018 Uiso 1 1 calc R . . . .
C9 C 0.31137(12) 0.38849(13) 0.63726(11) 0.0173(2) Uani 1 1 d . . . . .
H9A H 0.3756 0.3695 0.6583 0.021 Uiso 1 1 calc R . . . .
H9B H 0.3109 0.4523 0.7114 0.021 Uiso 1 1 calc R . . . .
C10 C 0.17966(12) 0.25294(13) 0.56838(12) 0.0199(2) Uani 1 1 d . . . . .
H10A H 0.1571 0.2158 0.6203 0.024 Uiso 1 1 calc R . . . .
H10B H 0.1833 0.1853 0.4995 0.024 Uiso 1 1 calc R . . . .
C11 C 0.07639(12) 0.27561(14) 0.52501(12) 0.0211(2) Uani 1 1 d . . . . .
H11A H 0.0650 0.3338 0.5942 0.025 Uiso 1 1 calc R . . . .
H11B H -0.0043 0.1867 0.4767 0.025 Uiso 1 1 calc R . . . .
C12 C 0.11163(11) 0.34470(12) 0.45001(11) 0.0172(2) Uani 1 1 d . . . . .
H12A H 0.0468 0.3623 0.4276 0.021 Uiso 1 1 calc R . . . .
H12B H 0.1156 0.2834 0.3768 0.021 Uiso 1 1 calc R . . . .
C13 C 0.16899(11) 0.64255(12) 0.46440(11) 0.0156(2) Uani 1 1 d . . . . .
H13A H 0.1789 0.6926 0.5473 0.023 Uiso 1 1 calc GR . . . .
H13B H 0.0834 0.5620 0.4199 0.023 Uiso 1 1 calc GR . . . .
H13C H 0.1843 0.7015 0.4315 0.023 Uiso 1 1 calc GR . . . .
C14 C 0.69452(11) 1.01212(12) 0.75961(10) 0.0139(2) Uani 1 1 d . . . . .
H14 H 0.7169 1.0859 0.8412 0.017 Uiso 1 1 calc R . . . .
C15 C 0.73650(12) 1.08149(13) 0.68571(11) 0.0188(2) Uani 1 1 d . . . . .
H15A H 0.7123 1.0107 0.6032 0.023 Uiso 1 1 calc R . . . .
H15B H 0.6925 1.1290 0.6849 0.023 Uiso 1 1 calc R . . . .
C16 C 0.88170(12) 1.18613(13) 0.73821(12) 0.0212(3) Uani 1 1 d . . . . .
H16A H 0.9057 1.2237 0.6868 0.025 Uiso 1 1 calc R . . . .
H16B H 0.9044 1.2626 0.8172 0.025 Uiso 1 1 calc R . . . .
C17 C 0.95590(12) 1.11901(14) 0.74894(12) 0.0228(3) Uani 1 1 d . . . . .
H17A H 1.0470 1.1892 0.7873 0.027 Uiso 1 1 calc R . . . .
H17B H 0.9410 1.0497 0.6691 0.027 Uiso 1 1 calc R . . . .
C18 C 0.91454(12) 1.05031(14) 0.82284(12) 0.0225(3) Uani 1 1 d . . . . .
H18A H 0.9381 1.1213 0.9051 0.027 Uiso 1 1 calc R . . . .
H18B H 0.9594 1.0038 0.8243 0.027 Uiso 1 1 calc R . . . .
C19 C 0.76940(11) 0.94431(13) 0.77010(12) 0.0184(2) Uani 1 1 d . . . . .
H19A H 0.7457 0.9066 0.8214 0.022 Uiso 1 1 calc R . . . .
H19B H 0.7469 0.8681 0.6910 0.022 Uiso 1 1 calc R . . . .
C20 C 0.43614(11) 0.98066(12) 0.72985(10) 0.0138(2) Uani 1 1 d . . . . .
H20 H 0.3520 0.9164 0.7261 0.017 Uiso 1 1 calc R . . . .
C21 C 0.40935(12) 1.01848(13) 0.63616(11) 0.0177(2) Uani 1 1 d . . . . .
H21A H 0.4894 1.0881 0.6402 0.021 Uiso 1 1 calc R . . . .
H21B H 0.3682 0.9367 0.5559 0.021 Uiso 1 1 calc R . . . .
C22 C 0.32217(13) 1.07506(14) 0.66102(12) 0.0215(3) Uani 1 1 d . . . . .
H22A H 0.3075 1.1013 0.6030 0.026 Uiso 1 1 calc R . . . .
H22B H 0.2399 1.0026 0.6509 0.026 Uiso 1 1 calc R . . . .
C23 C 0.38110(13) 1.20121(14) 0.78850(12) 0.0209(2) Uani 1 1 d . . . . .
H23A H 0.3207 1.2299 0.8032 0.025 Uiso 1 1 calc R . . . .
H23B H 0.4578 1.2778 0.7956 0.025 Uiso 1 1 calc R . . . .
C24 C 0.41524(13) 1.16781(14) 0.88307(11) 0.0212(3) Uani 1 1 d . . . . .
H24A H 0.3371 1.1004 0.8836 0.025 Uiso 1 1 calc R . . . .
H24B H 0.4590 1.2517 0.9621 0.025 Uiso 1 1 calc R . . . .
C25 C 0.50127(12) 1.10954(13) 0.85772(11) 0.0184(2) Uani 1 1 d . . . . .
H25A H 0.5170 1.0844 0.9163 0.022 Uiso 1 1 calc R . . . .
H25B H 0.5831 1.1800 0.8651 0.022 Uiso 1 1 calc R . . . .
C26 C 0.49311(11) 0.81486(12) 0.79719(10) 0.0155(2) Uani 1 1 d . . . . .
H26A H 0.4031 0.7651 0.7832 0.023 Uiso 1 1 calc GR . . . .
H26B H 0.5390 0.8886 0.8800 0.023 Uiso 1 1 calc GR . . . .
H26C H 0.5228 0.7524 0.7794 0.023 Uiso 1 1 calc GR . . . .
P1 P 0.28298(3) 0.58867(3) 0.45408(2) 0.01120(7) Uani 1 1 d . . . . .
P2 P 0.47950(3) 0.74868(3) 0.51636(2) 0.01322(7) Uani 1 1 d . . . . .
P3 P 0.52047(3) 0.88756(3) 0.70093(2) 0.01155(7) Uani 1 1 d . . . . .
C27 C 0.15351(12) 0.63261(13) 0.88307(11) 0.0190(2) Uani 1 1 d . . . . .
F1 F 0.14940(8) 0.66425(8) 0.99298(7) 0.02520(17) Uani 1 1 d . . . . .
F2 F 0.25108(9) 0.61417(9) 0.87678(8) 0.02916(18) Uani 1 1 d . . . . .
F3 F 0.04530(9) 0.51040(8) 0.80424(8) 0.03048(19) Uani 1 1 d . . . . .
O1 O 0.06074(9) 0.77528(10) 0.86525(9) 0.02345(19) Uani 1 1 d . . . . .
O2 O 0.29328(9) 0.88807(10) 0.94023(8) 0.02240(19) Uani 1 1 d . . . . .
O3 O 0.16825(9) 0.70879(11) 0.72864(8) 0.0239(2) Uani 1 1 d . . . . .
S1 S 0.17077(3) 0.76782(3) 0.85124(2) 0.01534(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.5336(16) . ?
C1 C6 1.5427(15) . ?
C1 P1 1.8332(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5342(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5259(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5286(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5342(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.5372(15) . ?
C7 C12 1.5408(15) . ?
C7 P1 1.8422(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5340(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5292(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5299(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5352(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 P1 1.8133(12) . ?
C14 H14 0.9800 . ?
C14 C15 1.5361(16) . ?
C14 C19 1.5383(16) . ?
C14 P3 1.8386(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5329(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5247(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5291(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5349(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.5345(15) . ?
C20 C25 1.5394(16) . ?
C20 P3 1.8429(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5309(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5295(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.5306(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5328(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 P3 1.8127(11) . ?
P1 P2 2.1340(4) . ?
P2 P3 2.1382(4) . ?
C27 F1 1.3346(14) . ?
C27 F2 1.3357(16) . ?
C27 F3 1.3385(15) . ?
C27 S1 1.8328(13) . ?
O1 S1 1.4379(10) . ?
O2 S1 1.4430(9) . ?
O3 S1 1.4486(9) . ?

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 C1 H1 106.8 . . ?
C2 C1 C6 110.37(10) . . ?
C2 C1 P1 114.13(8) . . ?
C6 C1 H1 106.8 . . ?
C6 C1 P1 111.52(8) . . ?
P1 C1 H1 106.8 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.29(10) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.04(10) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.84(10) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.46(10) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.69(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 H7 106.0 . . ?
C8 C7 C12 110.27(9) . . ?
C8 C7 P1 114.91(8) . . ?
C12 C7 H7 106.0 . . ?
C12 C7 P1 112.94(8) . . ?
P1 C7 H7 106.0 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.56(10) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 110.94(10) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.47(10) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.84(10) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 H12A 109.9 . . ?
C7 C12 H12B 109.9 . . ?
C11 C12 C7 109.14(10) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
C15 C14 H14 107.2 . . ?
C15 C14 C19 110.76(10) . . ?
C15 C14 P3 112.78(8) . . ?
C19 C14 H14 107.2 . . ?
C19 C14 P3 111.48(8) . . ?
P3 C14 H14 107.2 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.36(10) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.64(10) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 110.95(11) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.50(11) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C14 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C18 C19 C14 111.04(10) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C25 110.31(10) . . ?
C21 C20 P3 115.40(8) . . ?
C25 C20 H20 105.9 . . ?
C25 C20 P3 112.65(8) . . ?
P3 C20 H20 105.9 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.58(10) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.61(11) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.26(10) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.67(10) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C20 C25 H25A 109.7 . . ?
C20 C25 H25B 109.7 . . ?
C24 C25 C20 109.94(10) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
C1 P1 C7 110.30(5) . . ?
C1 P1 P2 104.67(4) . . ?
C7 P1 P2 116.98(4) . . ?
C13 P1 C1 104.42(5) . . ?
C13 P1 C7 103.30(5) . . ?
C13 P1 P2 116.53(4) . . ?
P1 P2 P3 103.860(16) . . ?
C14 P3 C20 110.17(5) . . ?
C14 P3 P2 103.71(4) . . ?
C20 P3 P2 116.65(4) . . ?
C26 P3 C14 105.43(5) . . ?
C26 P3 C20 103.42(5) . . ?
C26 P3 P2 116.98(4) . . ?
F1 C27 F2 107.31(11) . . ?
F1 C27 F3 107.26(10) . . ?
F1 C27 S1 111.76(9) . . ?
F2 C27 F3 107.59(11) . . ?
F2 C27 S1 111.57(9) . . ?
F3 C27 S1 111.12(9) . . ?
O1 S1 C27 103.55(6) . . ?
O1 S1 O2 115.78(6) . . ?
O1 S1 O3 115.17(6) . . ?
O2 S1 C27 103.20(6) . . ?
O2 S1 O3 114.87(6) . . ?
O3 S1 C27 101.49(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_9b
_database_code_depnum_ccdc_archive 'CCDC 1950484'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H48 N P3 S'
_chemical_formula_sum            'C31 H48 N P3 S'
_chemical_formula_weight         559.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C248 H384 N8 P24 S8 '
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0052(2)
_cell_length_b                   17.2802(2)
_cell_length_c                   23.3958(3)
_cell_angle_alpha                104.8628(12)
_cell_angle_beta                 100.6013(12)
_cell_angle_gamma                90.2605(12)
_cell_volume                     6138.29(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33640
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4320
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 6 7 0.0344
-5 -9 -1 0.0256
1 8 -13 0.0509
4 10 -7 0.0504
-1 -7 14 0.0697
-10 0 6 0.0194
10 -1 -6 0.0171
-7 7 5 0.0367
-4 4 12 0.0387
-3 8 -11 0.0470
8 5 2 0.0220
-8 6 -5 0.0315
10 3 -2 0.0147

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0031 5.9973 6.9875 0.1489 0.5388 0.7881
-5.0023 -8.9959 -0.9918 -0.0012 -0.1890 -0.9938
0.9993 7.9963 -12.9901 -0.1796 -0.8322 0.5184
4.0008 9.9954 -6.9995 -0.1374 -0.3523 0.9116
-0.9986 -6.9967 13.9888 0.2477 0.8801 -0.4196
-9.9948 -0.0001 6.0029 0.9132 -0.1173 -0.3608
9.9943 -0.9994 -6.0026 -0.9503 0.1295 0.2771
-6.9931 6.9967 4.9992 0.9236 -0.1197 0.3452
-3.9935 3.9981 11.9903 0.8115 0.4816 0.3351
-2.9987 7.9962 -10.9885 0.1733 -0.9031 0.3680
7.9999 4.9978 1.9893 -0.3342 0.4416 0.8096
-7.9961 5.9971 -4.9895 0.6488 -0.7568 0.0655
9.9972 2.9988 -2.0079 -0.6779 0.3211 0.6722

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   0.50    3.00    --  -38.50  57.00  90.00  190
  2  ω   -109.00 -12.00   0.50    3.00    --  -38.50 -57.00 -60.00  194
  3  ω     32.00  74.00   0.50    3.00    --   42.75-125.00 -30.00   84
  4  ω     11.00  96.00   0.50    3.00    --   42.75  77.00-150.00  170
  5  ω     49.00  83.00   0.50    3.00    --   42.75 -99.00  90.00   68
  6  ω    -27.00  12.00   0.50    3.00    --   42.75 -77.00-180.00   78
  7  ω     87.00 135.00   0.50   12.00    --  111.00 -30.00-150.00   96
  8  ω     75.00 138.00   0.50   12.00    --  111.00 -61.00-150.00  126
  9  ω     84.00 109.00   0.50   12.00    --  111.00 -94.00-150.00   50
 10  ω     40.00 121.00   0.50   12.00    --  111.00-125.00-150.00  162
 11  ω    109.00 144.00   0.50   12.00    --  111.00 125.00 -30.00   70
 12  ω     40.00  67.00   0.50   12.00    --  111.00 -30.00-150.00   54
 13  ω    102.00 142.00   0.50   12.00    --  111.00 -77.00-120.00   80
 14  ω     41.00 121.00   0.50   12.00    --  111.00-125.00 150.00  160
 15  ω     84.00 125.00   0.50   12.00    --  111.00 -30.00  30.00   82
 16  ω     36.00  69.00   0.50   12.00    --  111.00 -30.00  30.00   66
 17  ω    123.00 150.00   0.50   12.00    --  111.00 125.00  60.00   54
 18  ω     96.00 178.00   0.50   12.00    --  111.00  30.00  30.00  164
 19  ω     91.00 121.00   0.50   12.00    --  111.00-125.00  30.00   60
 20  ω     44.00  72.00   0.50   12.00    --  111.00-125.00 -30.00   56
 21  ω     41.00  66.00   0.50   12.00    --  111.00-125.00 -60.00   50
 22  ω    101.00 144.00   0.50   12.00    --  111.00 125.00-180.00   86
 23  ω     48.00  78.00   0.50   12.00    --  111.00-125.00  30.00   60
 24  ω     56.00  83.00   0.50   12.00    --  111.00 -77.00  30.00   54
 25  ω    102.00 130.00   0.50   12.00    --  111.00 -77.00  30.00   56
 26  ω     37.00  81.00   0.50   12.00    --  111.00 -77.00-120.00   88
 27  ω    106.00 133.00   0.50   12.00    --  111.00 -61.00  30.00   54
 28  ω     45.00 121.00   0.50   12.00    --  111.00-125.00 -90.00  152
 29  ω     55.00 121.00   0.50   12.00    --  111.00-125.00  60.00  132
 30  ω     62.00  96.00   0.50   12.00    --  111.00 -94.00-180.00   68
 31  ω     73.00  98.00   0.50   12.00    --  111.00 -94.00  30.00   50
 32  ω     89.00 120.00   0.50   12.00    --  111.00-125.00 -30.00   62
 33  ω     32.00  98.00   0.50   12.00    --  111.00 -94.00  60.00  132
 34  ω     46.00 105.00   0.50   12.00    --  111.00 -94.00  90.00  118
 35  ω     30.00  74.00   0.50   12.00    --  111.00 -94.00-150.00   88
 36  ω     35.00 174.00   0.50   12.00    --  111.00   0.00-180.00  278
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0726996000
_diffrn_orient_matrix_UB_12      0.0371269000
_diffrn_orient_matrix_UB_13      0.0310888000
_diffrn_orient_matrix_UB_21      0.0478882000
_diffrn_orient_matrix_UB_22      -0.0122591000
_diffrn_orient_matrix_UB_23      0.0601997000
_diffrn_orient_matrix_UB_31      0.0451596000
_diffrn_orient_matrix_UB_32      0.0836925000
_diffrn_orient_matrix_UB_33      0.0150850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21917
_reflns_number_total             25591
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         25591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(C7E)=Sof(H0)=Sof(H01Q)=Sof(H01R)=Sof(C9E)=Sof(H2A)=Sof(H2B)=Sof(C10E)=
 Sof(H3A)=Sof(H3B)=Sof(C11E)=Sof(H8AA)=Sof(H8AB)=Sof(C12E)=Sof(H4A)=Sof(H4B)=1-
 FVAR(1)
 Sof(C7D)=Sof(H8)=Sof(H01N)=Sof(H01P)=Sof(C9D)=Sof(H7A)=Sof(H7B)=Sof(C10D)=
 Sof(H6A)=Sof(H6B)=Sof(C11D)=Sof(H1A)=Sof(H1B)=Sof(C12D)=Sof(H5A)=Sof(H5B)=
 FVAR(1)
 Sof(H0GA)=Sof(C8C)=Sof(H5AA)=Sof(H5AB)=Sof(C9C)=Sof(H0AA)=Sof(H0AB)=Sof(C10C)=
 Sof(H7AA)=Sof(H7AB)=Sof(C11C)=Sof(H6AA)=Sof(H6AB)=Sof(H02T)=Sof(H02U)=1-FVAR(2)
 Sof(H03Z)=Sof(C8B)=Sof(H4AA)=Sof(H4AB)=Sof(C9B)=Sof(H1AA)=Sof(H1AB)=Sof(C10B)=
 Sof(H3AA)=Sof(H3AB)=Sof(C11B)=Sof(H2AA)=Sof(H2AB)=Sof(H02R)=Sof(H02S)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C1F(H010), C7F(H00W), C20F(H00T), C26F(H016), C1A(H017), C1B(H00S), C1D(H00L),
  C7A(H00X), C7B(H0GA), C7B(H03Z), C7D(H8), C7E(H0), C20A(H014), C20B(H01Z),
 C20D(H00U), C26A(H013), C26B(H012), C26D(H02C)
3.b Secondary CH2 refined with riding coordinates:
 C2F(H6CA,HA), C3F(H4EA,HY), C4F(H1EA,HW), C5F(H9DA,HS), C6F(H3DA,HL),
 C8F(H1DA,HJ), C9F(H5DA,HN), C10F(H0FA,H6EA), C11F(H5EA,H9EA), C12F(H2DA,HK),
 C21F(H0DA,HI), C22F(H3EA,HX), C23F(H7DA,HR), C24F(H4DA,HM), C25F(H,H5CA),
 C27F(H9CA,HH), C28F(H0EA,HV), C29F(H5FA,H7EA), C30F(H6FA,H8EA), C31F(H7CA,HF),
 C2A(H5BA,HQ), C2B(H03U,H03V), C2D(H01C,H01D), C3A(H02X,H02Y), C3B(H03W,H03X),
 C3D(H02F,H02H), C4A(H8BA,HU), C4B(H03Y,H7FA), C4D(H03I,H03J), C5A(H02,HP),
 C5B(H03M,H03N), C5D(H03K,H03L), C6A(H01X,H01Y), C6B(H00C,H00D), C6D(H03G,H03H),
  C8A(H0BA,HD), C8B(H4AA,H4AB), C8C(H5AA,H5AB), C8D(H01Q,H01R), C8D(H01N,H01P),
 C9A(H6BA,HT), C9B(H1AA,H1AB), C9C(H0AA,H0AB), C9D(H7A,H7B), C9E(H2A,H2B),
 C10A(H03,HZ), C10B(H3AA,H3AB), C10C(H7AA,H7AB), C10D(H6A,H6B), C10E(H3A,H3B),
 C11A(H1BA,HE), C11B(H2AA,H2AB), C11C(H6AA,H6AB), C11D(H1A,H1B), C11E(H8AA,
 H8AB), C12A(H2BA,HG), C12B(H02T,H02U), C12B(H02R,H02S), C12D(H5A,H5B),
 C12E(H4A,H4B), C21A(H02Z,HO), C21B(H01V,H01W), C21D(H01A,H01B), C22A(H2CA,
 H4FA), C22B(H03S,H03T), C22D(H02A,H02B), C23A(H4CA,H9FA), C23B(H03Q,H03R),
 C23D(H01K,H01M), C24A(H1CA,H3FA), C24B(H03O,H03P), C24D(H01G,H01H), C25A(H9AA,
 HC), C25B(H02M,H02N), C25D(H01E,H01F), C27A(H01,HB), C27B(H00A,H00B),
 C27D(H01I,H01J), C28A(H0CA,H2FA), C28B(H02K,H02L), C28D(H03A,H03B), C29A(H1FA,
 H9BA), C29B(H02I,H02J), C29D(H03E,H03F), C30A(H3CA,H8FA), C30B(H02O,H02P),
 C30D(H03C,H03D), C31A(H02V,H02W), C31B(H01T,H01U), C31D(H02D,H02E)
3.c Aromatic/amide H refined with riding coordinates:
 C15F(H8CA), C16F(H6DA), C17F(H8DA), C18F(H2EA), C15A(H4BA), C15B(H01S),
 C15D(H02G), C16A(H3BA), C16B(H026), C16D(H01L), C17A(H033), C17B(H02Q),
 C17D(H01O), C18A(H7BA), C18B(H024), C18D(H027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.96913(2) 0.51117(2) 0.42037(2) 0.02449(7) Uani 1 1 d . . . . .
S1B S 0.70551(2) 0.82355(2) 0.07161(2) 0.02372(7) Uani 1 1 d . . . . .
S1D S 0.56346(2) 0.32425(2) 0.06764(2) 0.02367(7) Uani 1 1 d . . . . .
S1F S 0.48821(2) 1.01121(2) 0.42008(2) 0.02476(8) Uani 1 1 d . . . . .
P1F P 0.31469(2) 0.82206(2) 0.28917(2) 0.02110(7) Uani 1 1 d . . . . .
P2F P 0.33896(2) 0.95434(2) 0.30578(2) 0.01937(7) Uani 1 1 d . . . . .
P3F P 0.28656(2) 0.99375(2) 0.38965(2) 0.01919(7) Uani 1 1 d . . . . .
N1F N 0.51085(8) 0.96984(8) 0.30939(6) 0.0243(3) Uani 1 1 d . . . . .
C1F C 0.27294(10) 1.10364(8) 0.39696(7) 0.0215(3) Uani 1 1 d . . . . .
H010 H 0.2132 1.1098 0.3806 0.026 Uiso 1 1 calc R . . . .
C2F C 0.28944(10) 1.14645(9) 0.46450(7) 0.0234(3) Uani 1 1 d . . . . .
H6CA H 0.2546 1.1201 0.4846 0.028 Uiso 1 1 calc R . . . .
HA H 0.3487 1.1426 0.4819 0.028 Uiso 1 1 calc R . . . .
C3F C 0.26884(11) 1.23484(9) 0.47503(7) 0.0280(3) Uani 1 1 d . . . . .
H4EA H 0.2083 1.2386 0.4617 0.034 Uiso 1 1 calc R . . . .
HY H 0.2831 1.2611 0.5178 0.034 Uiso 1 1 calc R . . . .
C4F C 0.31814(12) 1.27763(9) 0.44114(8) 0.0292(3) Uani 1 1 d . . . . .
H1EA H 0.3783 1.2812 0.4588 0.035 Uiso 1 1 calc R . . . .
HW H 0.2994 1.3317 0.4453 0.035 Uiso 1 1 calc R . . . .
C5F C 0.30540(12) 1.23366(9) 0.37418(7) 0.0288(3) Uani 1 1 d . . . . .
H9DA H 0.3413 1.2599 0.3548 0.035 Uiso 1 1 calc R . . . .
HS H 0.2466 1.2364 0.3552 0.035 Uiso 1 1 calc R . . . .
C6F C 0.32735(11) 1.14539(9) 0.36524(7) 0.0261(3) Uani 1 1 d . . . . .
H3DA H 0.3171 1.1185 0.3226 0.031 Uiso 1 1 calc R . . . .
HL H 0.3872 1.1424 0.3816 0.031 Uiso 1 1 calc R . . . .
C7F C 0.17396(9) 0.95269(8) 0.36375(7) 0.0210(3) Uani 1 1 d . . . . .
H00W H 0.1749 0.8950 0.3604 0.025 Uiso 1 1 calc R . . . .
C8F C 0.12337(10) 0.98884(9) 0.41361(7) 0.0245(3) Uani 1 1 d . . . . .
H1DA H 0.1522 0.9796 0.4514 0.029 Uiso 1 1 calc R . . . .
HJ H 0.1218 1.0463 0.4189 0.029 Uiso 1 1 calc R . . . .
C9F C 0.03227(10) 0.95211(10) 0.39833(8) 0.0287(3) Uani 1 1 d . . . . .
H5DA H 0.0335 0.8958 0.3978 0.034 Uiso 1 1 calc R . . . .
HN H 0.0013 0.9788 0.4291 0.034 Uiso 1 1 calc R . . . .
C10F C -0.01333(10) 0.96043(10) 0.33715(8) 0.0307(3) Uani 1 1 d . . . . .
H0FA H -0.0203 1.0167 0.3391 0.037 Uiso 1 1 calc R . . . .
H6EA H -0.0695 0.9336 0.3272 0.037 Uiso 1 1 calc R . . . .
C11F C 0.03666(10) 0.92408(10) 0.28804(8) 0.0310(3) Uani 1 1 d . . . . .
H5EA H 0.0074 0.9321 0.2500 0.037 Uiso 1 1 calc R . . . .
H9EA H 0.0390 0.8668 0.2836 0.037 Uiso 1 1 calc R . . . .
C12F C 0.12755(10) 0.96202(10) 0.30288(7) 0.0263(3) Uani 1 1 d . . . . .
H2DA H 0.1583 0.9363 0.2717 0.032 Uiso 1 1 calc R . . . .
HK H 0.1255 1.0185 0.3040 0.032 Uiso 1 1 calc R . . . .
C13F C 0.45187(9) 0.97574(8) 0.34141(7) 0.0202(3) Uani 1 1 d . . . . .
C14F C 0.59094(10) 1.01951(9) 0.40752(7) 0.0221(3) Uani 1 1 d . . . . .
C15F C 0.66607(11) 1.04679(10) 0.44932(7) 0.0277(3) Uani 1 1 d . . . . .
H8CA H 0.6658 1.0640 0.4904 0.033 Uiso 1 1 calc R . . . .
C16F C 0.74080(10) 1.04737(10) 0.42771(8) 0.0282(3) Uani 1 1 d . . . . .
H6DA H 0.7916 1.0656 0.4547 0.034 Uiso 1 1 calc R . . . .
C17F C 0.74136(10) 1.02108(10) 0.36604(8) 0.0301(3) Uani 1 1 d . . . . .
H8DA H 0.7925 1.0220 0.3527 0.036 Uiso 1 1 calc R . . . .
C18F C 0.66714(11) 0.99379(11) 0.32466(8) 0.0303(3) Uani 1 1 d . . . . .
H2EA H 0.6680 0.9759 0.2838 0.036 Uiso 1 1 calc R . . . .
C19F C 0.59039(10) 0.99356(9) 0.34552(7) 0.0229(3) Uani 1 1 d . . . . .
C20F C 0.31818(9) 0.78733(8) 0.20732(7) 0.0217(3) Uani 1 1 d . . . . .
H00T H 0.3137 0.7286 0.1971 0.026 Uiso 1 1 calc R . . . .
C21F C 0.23926(10) 0.81257(10) 0.16952(8) 0.0270(3) Uani 1 1 d . . . . .
H0DA H 0.1884 0.7958 0.1812 0.032 Uiso 1 1 calc R . . . .
HI H 0.2411 0.8705 0.1774 0.032 Uiso 1 1 calc R . . . .
C22F C 0.23499(11) 0.77525(10) 0.10217(8) 0.0295(3) Uani 1 1 d . . . . .
H3EA H 0.2280 0.7174 0.0936 0.035 Uiso 1 1 calc R . . . .
HX H 0.1861 0.7939 0.0793 0.035 Uiso 1 1 calc R . . . .
C23F C 0.31582(11) 0.79761(9) 0.08277(7) 0.0289(3) Uani 1 1 d . . . . .
H7DA H 0.3129 0.7713 0.0405 0.035 Uiso 1 1 calc R . . . .
HR H 0.3201 0.8551 0.0878 0.035 Uiso 1 1 calc R . . . .
C24F C 0.39420(10) 0.77274(9) 0.11983(7) 0.0259(3) Uani 1 1 d . . . . .
H4DA H 0.4448 0.7898 0.1081 0.031 Uiso 1 1 calc R . . . .
HM H 0.3926 0.7148 0.1117 0.031 Uiso 1 1 calc R . . . .
C25F C 0.39883(9) 0.80986(9) 0.18753(7) 0.0231(3) Uani 1 1 d . . . . .
H H 0.4479 0.7911 0.2102 0.028 Uiso 1 1 calc R . . . .
H5CA H 0.4058 0.8677 0.1962 0.028 Uiso 1 1 calc R . . . .
C26F C 0.41494(10) 0.78776(9) 0.32675(7) 0.0228(3) Uani 1 1 d . . . . .
H016 H 0.4632 0.8193 0.3222 0.027 Uiso 1 1 calc R . . . .
C27F C 0.42675(10) 0.69818(9) 0.29973(7) 0.0257(3) Uani 1 1 d . . . . .
H9CA H 0.3790 0.6663 0.3034 0.031 Uiso 1 1 calc R . . . .
HH H 0.4284 0.6887 0.2573 0.031 Uiso 1 1 calc R . . . .
C28F C 0.50948(11) 0.67310(10) 0.33273(8) 0.0308(3) Uani 1 1 d . . . . .
H0EA H 0.5154 0.6164 0.3161 0.037 Uiso 1 1 calc R . . . .
HV H 0.5573 0.7023 0.3263 0.037 Uiso 1 1 calc R . . . .
C29F C 0.51142(13) 0.68939(11) 0.40028(9) 0.0362(4) Uani 1 1 d . . . . .
H5FA H 0.5664 0.6766 0.4201 0.043 Uiso 1 1 calc R . . . .
H7EA H 0.4681 0.6552 0.4071 0.043 Uiso 1 1 calc R . . . .
C30F C 0.49571(12) 0.77718(10) 0.42755(8) 0.0350(4) Uani 1 1 d . . . . .
H6FA H 0.4921 0.7849 0.4696 0.042 Uiso 1 1 calc R . . . .
H8EA H 0.5432 0.8109 0.4258 0.042 Uiso 1 1 calc R . . . .
C31F C 0.41372(11) 0.80212(10) 0.39400(7) 0.0277(3) Uani 1 1 d . . . . .
H7CA H 0.4067 0.8585 0.4112 0.033 Uiso 1 1 calc R . . . .
HF H 0.3656 0.7717 0.3989 0.033 Uiso 1 1 calc R . . . .
P1A P 1.07578(2) 0.32263(2) 0.29397(2) 0.02130(7) Uani 1 1 d . . . . .
P1B P 0.79400(2) 0.68295(2) 0.20064(2) 0.02174(7) Uani 1 1 d . . . . .
P1D P 0.54860(2) 0.18286(2) 0.19813(2) 0.02265(8) Uani 1 1 d . . . . .
P2A P 1.06041(2) 0.45427(2) 0.30813(2) 0.01935(7) Uani 1 1 d . . . . .
P2B P 0.83358(2) 0.79967(2) 0.18588(2) 0.02123(7) Uani 1 1 d . . . . .
P2D P 0.49979(2) 0.29877(2) 0.18312(2) 0.02078(7) Uani 1 1 d . . . . .
P3A P 1.15717(2) 0.49557(2) 0.39235(2) 0.01909(7) Uani 1 1 d . . . . .
P3B P 0.88985(3) 0.75958(2) 0.10354(2) 0.02325(8) Uani 1 1 d . . . . .
P3D P 0.39653(2) 0.25993(2) 0.10191(2) 0.02119(7) Uani 1 1 d . . . . .
N1A N 0.88998(8) 0.47040(8) 0.30888(6) 0.0236(2) Uani 1 1 d . . . . .
N1B N 0.68246(8) 0.87501(7) 0.18201(6) 0.0234(3) Uani 1 1 d . . . . .
N1D N 0.64912(8) 0.37299(8) 0.17782(6) 0.0233(2) Uani 1 1 d . . . . .
C1A C 1.17516(9) 0.60500(8) 0.39815(7) 0.0214(3) Uani 1 1 d . . . . .
H017 H 1.2257 0.6109 0.3812 0.026 Uiso 1 1 calc R . . . .
C1B C 0.96354(9) 0.84916(9) 0.11372(7) 0.0219(3) Uani 1 1 d . . . . .
H00S H 1.0131 0.8482 0.1451 0.026 Uiso 1 1 calc R . . . .
C1D C 0.33029(9) 0.35020(9) 0.11416(7) 0.0212(3) Uani 1 1 d . . . . .
H00L H 0.2981 0.3488 0.1457 0.025 Uiso 1 1 calc R . . . .
C2A C 1.10318(10) 0.64557(9) 0.36637(7) 0.0265(3) Uani 1 1 d . . . . .
H5BA H 1.0527 0.6428 0.3833 0.032 Uiso 1 1 calc R . . . .
HQ H 1.0896 0.6178 0.3239 0.032 Uiso 1 1 calc R . . . .
C2B C 0.99364(12) 0.84233(10) 0.05416(8) 0.0325(4) Uani 1 1 d . . . . .
H03U H 1.0225 0.7929 0.0438 0.039 Uiso 1 1 calc R . . . .
H03V H 0.9445 0.8400 0.0224 0.039 Uiso 1 1 calc R . . . .
C2D C 0.38338(9) 0.43001(9) 0.13226(8) 0.0244(3) Uani 1 1 d . . . . .
H01C H 0.4216 0.4348 0.1705 0.029 Uiso 1 1 calc R . . . .
H01D H 0.4177 0.4307 0.1022 0.029 Uiso 1 1 calc R . . . .
C3A C 1.13000(11) 0.73374(9) 0.37398(7) 0.0278(3) Uani 1 1 d . . . . .
H02X H 1.1780 0.7361 0.3544 0.033 Uiso 1 1 calc R . . . .
H02Y H 1.0833 0.7593 0.3546 0.033 Uiso 1 1 calc R . . . .
C3B C 1.05403(13) 0.91305(11) 0.05756(10) 0.0392(4) Uani 1 1 d . . . . .
H03W H 1.1057 0.9127 0.0865 0.047 Uiso 1 1 calc R . . . .
H03X H 1.0694 0.9076 0.0185 0.047 Uiso 1 1 calc R . . . .
C3D C 0.32608(10) 0.50122(10) 0.13779(8) 0.0290(3) Uani 1 1 d . . . . .
H02F H 0.2936 0.5021 0.1691 0.035 Uiso 1 1 calc R . . . .
H02H H 0.3610 0.5508 0.1492 0.035 Uiso 1 1 calc R . . . .
C4A C 1.15467(11) 0.77916(9) 0.44047(8) 0.0297(3) Uani 1 1 d . . . . .
H8BA H 1.1760 0.8331 0.4437 0.036 Uiso 1 1 calc R . . . .
HU H 1.1045 0.7833 0.4587 0.036 Uiso 1 1 calc R . . . .
C4B C 1.01219(13) 0.99246(11) 0.07619(10) 0.0387(4) Uani 1 1 d . . . . .
H03Y H 1.0523 1.0366 0.0802 0.046 Uiso 1 1 calc R . . . .
H7FA H 0.9634 0.9951 0.0454 0.046 Uiso 1 1 calc R . . . .
C4D C 0.26587(13) 0.49529(12) 0.07867(9) 0.0397(4) Uani 1 1 d . . . . .
H03I H 0.2983 0.4980 0.0480 0.048 Uiso 1 1 calc R . . . .
H03J H 0.2291 0.5401 0.0832 0.048 Uiso 1 1 calc R . . . .
C5A C 1.22257(11) 0.73736(9) 0.47469(7) 0.0280(3) Uani 1 1 d . . . . .
H02 H 1.2321 0.7645 0.5173 0.034 Uiso 1 1 calc R . . . .
HP H 1.2756 0.7408 0.4608 0.034 Uiso 1 1 calc R . . . .
C5B C 0.98355(11) 1.00008(10) 0.13593(8) 0.0298(3) Uani 1 1 d . . . . .
H03M H 0.9558 1.0501 0.1468 0.036 Uiso 1 1 calc R . . . .
H03N H 1.0328 1.0011 0.1673 0.036 Uiso 1 1 calc R . . . .
C5D C 0.21199(12) 0.41720(12) 0.05911(10) 0.0441(5) Uani 1 1 d . . . . .
H03K H 0.1761 0.4130 0.0201 0.053 Uiso 1 1 calc R . . . .
H03L H 0.1753 0.4171 0.0878 0.053 Uiso 1 1 calc R . . . .
C6A C 1.19593(10) 0.64903(9) 0.46552(7) 0.0236(3) Uani 1 1 d . . . . .
H01X H 1.1463 0.6456 0.4833 0.028 Uiso 1 1 calc R . . . .
H01Y H 1.2417 0.6233 0.4858 0.028 Uiso 1 1 calc R . . . .
C6B C 0.92176(10) 0.92960(9) 0.13138(7) 0.0232(3) Uani 1 1 d . . . . .
H00C H 0.8712 0.9302 0.1015 0.028 Uiso 1 1 calc R . . . .
H00D H 0.9046 0.9354 0.1698 0.028 Uiso 1 1 calc R . . . .
C6D C 0.26755(11) 0.34499(11) 0.05506(8) 0.0323(4) Uani 1 1 d . . . . .
H03G H 0.2992 0.3416 0.0230 0.039 Uiso 1 1 calc R . . . .
H03H H 0.2313 0.2964 0.0449 0.039 Uiso 1 1 calc R . . . .
C7A C 1.25583(9) 0.45426(8) 0.36672(7) 0.0206(3) Uani 1 1 d . . . . .
H00X H 1.2526 0.3967 0.3639 0.025 Uiso 1 1 calc R . . . .
C7B C 0.96222(18) 0.68288(12) 0.12259(9) 0.0520(6) Uani 1 1 d . . . . .
H0GA H 0.9220 0.6410 0.1244 0.062 Uiso 0.596(4) 1 calc R . P A 2
H03Z H 1.0068 0.6948 0.1019 0.062 Uiso 0.404(4) 1 calc R . P A 1
C7D C 0.3485(3) 0.1758(2) 0.12262(18) 0.0204(8) Uani 0.477(5) 1 d . . P B 1
H8 H 0.3926 0.1377 0.1277 0.024 Uiso 0.477(5) 1 calc R . P B 1
C7E C 0.3147(3) 0.1917(2) 0.11858(17) 0.0193(7) Uani 0.523(5) 1 d . . P B 2
H0 H 0.2583 0.2033 0.0991 0.023 Uiso 0.523(5) 1 calc R . P B 2
C8A C 1.26933(10) 0.46226(9) 0.30537(7) 0.0252(3) Uani 1 1 d . . . . .
H0BA H 1.2727 0.5185 0.3059 0.030 Uiso 1 1 calc R . . . .
HD H 1.2213 0.4363 0.2744 0.030 Uiso 1 1 calc R . . . .
C8B C 0.9514(3) 0.6022(2) 0.0940(2) 0.0278(10) Uani 0.404(4) 1 d . . P A 1
H4AA H 0.9133 0.5938 0.0553 0.033 Uiso 0.404(4) 1 calc R . P A 1
H4AB H 0.9269 0.5737 0.1182 0.033 Uiso 0.404(4) 1 calc R . P A 1
C8C C 1.00306(16) 0.64109(16) 0.07354(12) 0.0242(6) Uani 0.596(4) 1 d . . P A 2
H5AA H 1.0540 0.6705 0.0720 0.029 Uiso 0.596(4) 1 calc R . P A 2
H5AB H 0.9646 0.6301 0.0348 0.029 Uiso 0.596(4) 1 calc R . P A 2
C8D C 0.31243(11) 0.20146(9) 0.18380(7) 0.0275(3) Uani 1 1 d . . . . .
H01Q H 0.3042 0.2570 0.2028 0.033 Uiso 0.523(5) 1 calc R . P B 2
H01R H 0.3661 0.1869 0.2041 0.033 Uiso 0.523(5) 1 calc R . P B 2
H01N H 0.3566 0.2309 0.2164 0.033 Uiso 0.477(5) 1 calc R . P B 1
H01P H 0.2652 0.2358 0.1792 0.033 Uiso 0.477(5) 1 calc R . P B 1
C9A C 1.35144(11) 0.42374(10) 0.29068(8) 0.0290(3) Uani 1 1 d . . . . .
H6BA H 1.3459 0.3666 0.2869 0.035 Uiso 1 1 calc R . . . .
HT H 1.3601 0.4309 0.2523 0.035 Uiso 1 1 calc R . . . .
C9B C 1.0474(3) 0.5683(3) 0.0842(2) 0.0184(10) Uani 0.404(4) 1 d . . P A 1
H1AA H 1.0852 0.6071 0.0767 0.022 Uiso 0.404(4) 1 calc R . P A 1
H1AB H 1.0449 0.5171 0.0546 0.022 Uiso 0.404(4) 1 calc R . P A 1
C9C C 1.0278(3) 0.5496(3) 0.0974(2) 0.0452(11) Uani 0.596(4) 1 d . . P A 2
H0AA H 0.9812 0.5296 0.1119 0.054 Uiso 0.596(4) 1 calc R . P A 2
H0AB H 1.0445 0.5077 0.0659 0.054 Uiso 0.596(4) 1 calc R . P A 2
C9D C 0.2828(3) 0.1258(3) 0.19805(18) 0.0330(10) Uani 0.477(5) 1 d . . P B 1
H7A H 0.3304 0.0920 0.2030 0.040 Uiso 0.477(5) 1 calc R . P B 1
H7B H 0.2619 0.1401 0.2355 0.040 Uiso 0.477(5) 1 calc R . P B 1
C9E C 0.2368(3) 0.14576(19) 0.18950(15) 0.0251(7) Uani 0.523(5) 1 d . . P B 2
H2A H 0.2330 0.1537 0.2315 0.030 Uiso 0.523(5) 1 calc R . P B 2
H2B H 0.1831 0.1589 0.1681 0.030 Uiso 0.523(5) 1 calc R . P B 2
C10A C 1.42852(10) 0.46043(10) 0.33929(8) 0.0292(3) Uani 1 1 d . . . . .
H03 H 1.4788 0.4330 0.3295 0.035 Uiso 1 1 calc R . . . .
HZ H 1.4374 0.5164 0.3405 0.035 Uiso 1 1 calc R . . . .
C10B C 1.0689(3) 0.5607(3) 0.1667(2) 0.0314(10) Uani 0.404(4) 1 d . . P A 1
H3AA H 1.0176 0.5488 0.1801 0.038 Uiso 0.404(4) 1 calc R . P A 1
H3AB H 1.1117 0.5230 0.1741 0.038 Uiso 0.404(4) 1 calc R . P A 1
C10C C 1.1021(2) 0.58522(19) 0.14787(15) 0.0324(7) Uani 0.596(4) 1 d . . P A 2
H7AA H 1.1368 0.6235 0.1372 0.039 Uiso 0.596(4) 1 calc R . P A 2
H7AB H 1.1374 0.5441 0.1592 0.039 Uiso 0.596(4) 1 calc R . P A 2
C10D C 0.2128(3) 0.0801(3) 0.14758(19) 0.0348(10) Uani 0.477(5) 1 d . . P B 1
H6A H 0.1846 0.0389 0.1598 0.042 Uiso 0.477(5) 1 calc R . P B 1
H6B H 0.1708 0.1160 0.1354 0.042 Uiso 0.477(5) 1 calc R . P B 1
C10E C 0.2551(3) 0.0587(2) 0.16223(18) 0.0292(8) Uani 0.523(5) 1 d . . P B 2
H3A H 0.2134 0.0215 0.1675 0.035 Uiso 0.523(5) 1 calc R . P B 2
H3B H 0.3117 0.0462 0.1794 0.035 Uiso 0.523(5) 1 calc R . P B 2
C11A C 1.41586(10) 0.45374(9) 0.40074(8) 0.0275(3) Uani 1 1 d . . . . .
H1BA H 1.4638 0.4808 0.4312 0.033 Uiso 1 1 calc R . . . .
HE H 1.4139 0.3977 0.4009 0.033 Uiso 1 1 calc R . . . .
C11B C 1.1020(3) 0.6480(3) 0.1925(2) 0.0283(10) Uani 0.404(4) 1 d . . P A 1
H2AA H 1.1429 0.6614 0.1702 0.034 Uiso 0.404(4) 1 calc R . P A 1
H2AB H 1.1293 0.6575 0.2345 0.034 Uiso 0.404(4) 1 calc R . P A 1
C11C C 1.0550(2) 0.62621(18) 0.19759(14) 0.0306(7) Uani 0.596(4) 1 d . . P A 2
H6AA H 1.0096 0.5900 0.1994 0.037 Uiso 0.596(4) 1 calc R . P A 2
H6AB H 1.0940 0.6390 0.2361 0.037 Uiso 0.596(4) 1 calc R . P A 2
C11D C 0.2594(6) 0.0433(5) 0.0971(5) 0.0259(14) Uani 0.477(5) 1 d . . P B 1
H1A H 0.2245 0.0018 0.0657 0.031 Uiso 0.477(5) 1 calc R . P B 1
H1B H 0.3126 0.0218 0.1118 0.031 Uiso 0.477(5) 1 calc R . P B 1
C11E C 0.2465(7) 0.0580(6) 0.0865(4) 0.0333(17) Uani 0.523(5) 1 d . . P B 2
H8AA H 0.2435 0.0037 0.0608 0.040 Uiso 0.523(5) 1 calc R . P B 2
H8AB H 0.1972 0.0855 0.0727 0.040 Uiso 0.523(5) 1 calc R . P B 2
C12A C 1.33356(9) 0.49077(9) 0.41612(7) 0.0238(3) Uani 1 1 d . . . . .
H2BA H 1.3385 0.5482 0.4210 0.029 Uiso 1 1 calc R . . . .
HG H 1.3253 0.4821 0.4541 0.029 Uiso 1 1 calc R . . . .
C12B C 1.01799(12) 0.70205(10) 0.18582(8) 0.0312(3) Uani 1 1 d . . . . .
H02T H 1.0636 0.7409 0.1888 0.037 Uiso 0.596(4) 1 calc R . P A 2
H02U H 0.9841 0.7250 0.2157 0.037 Uiso 0.596(4) 1 calc R . P A 2
H02R H 0.9832 0.6943 0.2140 0.037 Uiso 0.404(4) 1 calc R . P A 1
H02S H 1.0371 0.7582 0.1974 0.037 Uiso 0.404(4) 1 calc R . P A 1
C12D C 0.2764(2) 0.1321(2) 0.07227(16) 0.0291(9) Uani 0.477(5) 1 d . . P B 1
H5A H 0.2936 0.1188 0.0334 0.035 Uiso 0.477(5) 1 calc R . P B 1
H5B H 0.2261 0.1631 0.0703 0.035 Uiso 0.477(5) 1 calc R . P B 1
C12E C 0.33010(19) 0.10384(17) 0.08858(14) 0.0239(8) Uani 0.523(5) 1 d . . P B
2
H4A H 0.3411 0.0982 0.0483 0.029 Uiso 0.523(5) 1 calc R . P B 2
H4B H 0.3778 0.0847 0.1123 0.029 Uiso 0.523(5) 1 calc R . P B 2
C13A C 0.96551(9) 0.47596(8) 0.34206(6) 0.0196(3) Uani 1 1 d . . . . .
C13B C 0.73532(10) 0.83616(8) 0.15021(7) 0.0217(3) Uani 1 1 d . . . . .
C13D C 0.57793(10) 0.33540(8) 0.14634(7) 0.0214(3) Uani 1 1 d . . . . .
C14A C 0.85994(9) 0.51995(9) 0.40626(7) 0.0221(3) Uani 1 1 d . . . . .
C14B C 0.61515(10) 0.87529(9) 0.08338(7) 0.0231(3) Uani 1 1 d . . . . .
C14D C 0.66198(10) 0.37368(8) 0.07895(7) 0.0233(3) Uani 1 1 d . . . . .
C15A C 0.80601(11) 0.54716(10) 0.44695(7) 0.0275(3) Uani 1 1 d . . . . .
H4BA H 0.8272 0.5640 0.4882 0.033 Uiso 1 1 calc R . . . .
C15B C 0.55119(10) 0.89581(9) 0.04141(7) 0.0264(3) Uani 1 1 d . . . . .
H01S H 0.5525 0.8808 0.0005 0.032 Uiso 1 1 calc R . . . .
C15D C 0.70439(11) 0.39266(9) 0.03661(7) 0.0266(3) Uani 1 1 d . . . . .
H02G H 0.6800 0.3788 -0.0042 0.032 Uiso 1 1 calc R . . . .
C16A C 0.72015(11) 0.54825(10) 0.42398(8) 0.0283(3) Uani 1 1 d . . . . .
H3BA H 0.6830 0.5667 0.4501 0.034 Uiso 1 1 calc R . . . .
C16B C 0.48590(10) 0.93921(10) 0.06270(8) 0.0282(3) Uani 1 1 d . . . . .
H026 H 0.4428 0.9541 0.0357 0.034 Uiso 1 1 calc R . . . .
C16D C 0.78355(11) 0.43270(10) 0.05729(8) 0.0289(3) Uani 1 1 d . . . . .
H01L H 0.8132 0.4453 0.0299 0.035 Uiso 1 1 calc R . . . .
C17A C 0.68819(10) 0.52204(10) 0.36192(8) 0.0300(3) Uani 1 1 d . . . . .
H033 H 0.6301 0.5230 0.3476 0.036 Uiso 1 1 calc R . . . .
C17B C 0.48371(10) 0.96106(10) 0.12422(8) 0.0287(3) Uani 1 1 d . . . . .
H02Q H 0.4390 0.9902 0.1374 0.034 Uiso 1 1 calc R . . . .
C17D C 0.81967(10) 0.45444(10) 0.11877(8) 0.0306(3) Uani 1 1 d . . . . .
H01O H 0.8727 0.4819 0.1316 0.037 Uiso 1 1 calc R . . . .
C18A C 0.74117(10) 0.49481(11) 0.32157(8) 0.0300(3) Uani 1 1 d . . . . .
H7BA H 0.7194 0.4772 0.2805 0.036 Uiso 1 1 calc R . . . .
C18B C 0.54610(10) 0.94042(10) 0.16572(7) 0.0270(3) Uani 1 1 d . . . . .
H024 H 0.5435 0.9547 0.2065 0.032 Uiso 1 1 calc R . . . .
C18D C 0.77822(10) 0.43587(10) 0.16054(7) 0.0273(3) Uani 1 1 d . . . . .
H027 H 0.8029 0.4503 0.2013 0.033 Uiso 1 1 calc R . . . .
C19A C 0.82859(10) 0.49431(9) 0.34387(7) 0.0222(3) Uani 1 1 d . . . . .
C19B C 0.61364(10) 0.89744(9) 0.14536(7) 0.0224(3) Uani 1 1 d . . . . .
C19D C 0.69812(10) 0.39483(9) 0.14066(7) 0.0222(3) Uani 1 1 d . . . . .
C20A C 0.99506(9) 0.28865(9) 0.33150(7) 0.0223(3) Uani 1 1 d . . . . .
H014 H 0.9446 0.3199 0.3264 0.027 Uiso 1 1 calc R . . . .
C20B C 0.79318(10) 0.71592(9) 0.28283(7) 0.0241(3) Uani 1 1 d . . . . .
H01Z H 0.7678 0.6704 0.2927 0.029 Uiso 1 1 calc R . . . .
C20D C 0.64722(9) 0.16954(8) 0.16589(7) 0.0218(3) Uani 1 1 d . . . . .
H00U H 0.6772 0.2219 0.1739 0.026 Uiso 1 1 calc R . . . .
C21A C 1.03182(11) 0.30387(9) 0.39887(7) 0.0279(3) Uani 1 1 d . . . . .
H02Z H 1.0825 0.2740 0.4043 0.034 Uiso 1 1 calc R . . . .
HO H 1.0481 0.3604 0.4158 0.034 Uiso 1 1 calc R . . . .
C21B C 0.88513(10) 0.72840(10) 0.31844(7) 0.0273(3) Uani 1 1 d . . . . .
H01V H 0.9156 0.6805 0.3058 0.033 Uiso 1 1 calc R . . . .
H01W H 0.9136 0.7726 0.3098 0.033 Uiso 1 1 calc R . . . .
C21D C 0.62287(9) 0.13333(9) 0.09759(7) 0.0229(3) Uani 1 1 d . . . . .
H01A H 0.5927 0.0817 0.0894 0.028 Uiso 1 1 calc R . . . .
H01B H 0.5852 0.1682 0.0797 0.028 Uiso 1 1 calc R . . . .
C22A C 0.96735(13) 0.27875(11) 0.43218(9) 0.0367(4) Uani 1 1 d . . . . .
H2CA H 0.9190 0.3123 0.4302 0.044 Uiso 1 1 calc R . . . .
H4FA H 0.9933 0.2866 0.4743 0.044 Uiso 1 1 calc R . . . .
C22B C 0.88722(11) 0.74648(11) 0.38622(8) 0.0322(3) Uani 1 1 d . . . . .
H03S H 0.8647 0.6998 0.3954 0.039 Uiso 1 1 calc R . . . .
H03T H 0.9457 0.7575 0.4077 0.039 Uiso 1 1 calc R . . . .
C22D C 0.70248(10) 0.12289(9) 0.06932(7) 0.0258(3) Uani 1 1 d . . . . .
H02A H 0.6861 0.0996 0.0262 0.031 Uiso 1 1 calc R . . . .
H02B H 0.7311 0.1749 0.0758 0.031 Uiso 1 1 calc R . . . .
C23A C 0.93638(14) 0.19044(11) 0.40483(9) 0.0384(4) Uani 1 1 d . . . . .
H4CA H 0.9831 0.1564 0.4120 0.046 Uiso 1 1 calc R . . . .
H9FA H 0.8917 0.1776 0.4244 0.046 Uiso 1 1 calc R . . . .
C23B C 0.83509(11) 0.81819(11) 0.40768(8) 0.0320(4) Uani 1 1 d . . . . .
H03Q H 0.8609 0.8660 0.4022 0.038 Uiso 1 1 calc R . . . .
H03R H 0.8353 0.8264 0.4503 0.038 Uiso 1 1 calc R . . . .
C23D C 0.76318(10) 0.06869(9) 0.09712(8) 0.0281(3) Uani 1 1 d . . . . .
H01K H 0.7368 0.0150 0.0866 0.034 Uiso 1 1 calc R . . . .
H01M H 0.8149 0.0658 0.0808 0.034 Uiso 1 1 calc R . . . .
C24A C 0.90270(11) 0.17382(10) 0.33742(9) 0.0320(4) Uani 1 1 d . . . . .
H1CA H 0.8517 0.2028 0.3306 0.038 Uiso 1 1 calc R . . . .
H3FA H 0.8874 0.1170 0.3209 0.038 Uiso 1 1 calc R . . . .
C24B C 0.74332(11) 0.80486(11) 0.37268(7) 0.0296(3) Uani 1 1 d . . . . .
H03O H 0.7123 0.8522 0.3857 0.036 Uiso 1 1 calc R . . . .
H03P H 0.7158 0.7601 0.3811 0.036 Uiso 1 1 calc R . . . .
C24D C 0.78551(10) 0.10011(9) 0.16554(8) 0.0271(3) Uani 1 1 d . . . . .
H01G H 0.8193 0.1502 0.1759 0.032 Uiso 1 1 calc R . . . .
H01H H 0.8198 0.0620 0.1820 0.032 Uiso 1 1 calc R . . . .
C25A C 0.96845(10) 0.19884(9) 0.30477(8) 0.0262(3) Uani 1 1 d . . . . .
H9AA H 0.9444 0.1889 0.2622 0.031 Uiso 1 1 calc R . . . .
HC H 1.0180 0.1672 0.3090 0.031 Uiso 1 1 calc R . . . .
C25B C 0.74079(10) 0.78764(9) 0.30474(7) 0.0253(3) Uani 1 1 d . . . . .
H02M H 0.6823 0.7766 0.2834 0.030 Uiso 1 1 calc R . . . .
H02N H 0.7631 0.8346 0.2958 0.030 Uiso 1 1 calc R . . . .
C25D C 0.70637(10) 0.11380(9) 0.19416(7) 0.0256(3) Uani 1 1 d . . . . .
H01E H 0.7234 0.1375 0.2372 0.031 Uiso 1 1 calc R . . . .
H01F H 0.6761 0.0628 0.1883 0.031 Uiso 1 1 calc R . . . .
C26A C 1.02870(10) 0.28666(9) 0.21222(7) 0.0238(3) Uani 1 1 d . . . . .
H013 H 1.0276 0.2280 0.2023 0.029 Uiso 1 1 calc R . . . .
C26B C 0.67943(9) 0.66702(8) 0.16488(7) 0.0218(3) Uani 1 1 d . . . . .
H012 H 0.6534 0.7190 0.1706 0.026 Uiso 1 1 calc R . . . .
C26D C 0.59071(10) 0.21612(9) 0.28098(7) 0.0254(3) Uani 1 1 d . . . . .
H02C H 0.6209 0.1710 0.2914 0.031 Uiso 1 1 calc R . . . .
C27A C 0.93742(10) 0.30857(9) 0.19211(7) 0.0240(3) Uani 1 1 d . . . . .
H01 H 0.9003 0.2898 0.2148 0.029 Uiso 1 1 calc R . . . .
HB H 0.9352 0.3664 0.2005 0.029 Uiso 1 1 calc R . . . .
C27B C 0.63184(10) 0.61230(9) 0.19213(7) 0.0242(3) Uani 1 1 d . . . . .
H00A H 0.6583 0.5612 0.1878 0.029 Uiso 1 1 calc R . . . .
H00B H 0.6352 0.6368 0.2348 0.029 Uiso 1 1 calc R . . . .
C27D C 0.65498(10) 0.28840(10) 0.30377(7) 0.0268(3) Uani 1 1 d . . . . .
H01I H 0.6282 0.3352 0.2946 0.032 Uiso 1 1 calc R . . . .
H01J H 0.7026 0.2779 0.2831 0.032 Uiso 1 1 calc R . . . .
C28A C 0.90611(11) 0.27084(10) 0.12475(7) 0.0301(3) Uani 1 1 d . . . . .
H0CA H 0.9036 0.2129 0.1170 0.036 Uiso 1 1 calc R . . . .
H2FA H 0.8491 0.2871 0.1127 0.036 Uiso 1 1 calc R . . . .
C28B C 0.53852(10) 0.59869(9) 0.16025(8) 0.0268(3) Uani 1 1 d . . . . .
H02K H 0.5101 0.5617 0.1764 0.032 Uiso 1 1 calc R . . . .
H02L H 0.5110 0.6492 0.1685 0.032 Uiso 1 1 calc R . . . .
C28D C 0.68759(11) 0.30565(11) 0.37190(8) 0.0315(3) Uani 1 1 d . . . . .
H03A H 0.7195 0.2612 0.3807 0.038 Uiso 1 1 calc R . . . .
H03B H 0.7256 0.3534 0.3855 0.038 Uiso 1 1 calc R . . . .
C29A C 0.96470(12) 0.29614(12) 0.08767(8) 0.0357(4) Uani 1 1 d . . . . .
H1FA H 0.9633 0.3536 0.0927 0.043 Uiso 1 1 calc R . . . .
H9BA H 0.9447 0.2697 0.0454 0.043 Uiso 1 1 calc R . . . .
C29B C 0.52880(10) 0.56497(9) 0.09223(8) 0.0278(3) Uani 1 1 d . . . . .
H02I H 0.4691 0.5621 0.0736 0.033 Uiso 1 1 calc R . . . .
H02J H 0.5486 0.5110 0.0837 0.033 Uiso 1 1 calc R . . . .
C29D C 0.61345(11) 0.31786(12) 0.40563(8) 0.0341(4) Uani 1 1 d . . . . .
H03E H 0.6352 0.3261 0.4484 0.041 Uiso 1 1 calc R . . . .
H03F H 0.5849 0.3655 0.3999 0.041 Uiso 1 1 calc R . . . .
C30A C 1.05594(12) 0.27441(12) 0.10708(8) 0.0360(4) Uani 1 1 d . . . . .
H3CA H 1.0926 0.2933 0.0842 0.043 Uiso 1 1 calc R . . . .
H8FA H 1.0583 0.2166 0.0987 0.043 Uiso 1 1 calc R . . . .
C30B C 0.57942(10) 0.61700(9) 0.06492(7) 0.0274(3) Uani 1 1 d . . . . .
H02O H 0.5764 0.5914 0.0225 0.033 Uiso 1 1 calc R . . . .
H02P H 0.5547 0.6688 0.0684 0.033 Uiso 1 1 calc R . . . .
C30D C 0.54984(12) 0.24571(12) 0.38329(8) 0.0339(4) Uani 1 1 d . . . . .
H03C H 0.5024 0.2561 0.4042 0.041 Uiso 1 1 calc R . . . .
H03D H 0.5770 0.1991 0.3925 0.041 Uiso 1 1 calc R . . . .
C31A C 1.08785(10) 0.31225(10) 0.17455(8) 0.0294(3) Uani 1 1 d . . . . .
H02V H 1.0904 0.3702 0.1823 0.035 Uiso 1 1 calc R . . . .
H02W H 1.1449 0.2958 0.1864 0.035 Uiso 1 1 calc R . . . .
C31B C 0.67221(10) 0.62864(9) 0.09734(7) 0.0242(3) Uani 1 1 d . . . . .
H01T H 0.7031 0.6626 0.0802 0.029 Uiso 1 1 calc R . . . .
H01U H 0.6978 0.5771 0.0914 0.029 Uiso 1 1 calc R . . . .
C31D C 0.51655(11) 0.22800(10) 0.31526(8) 0.0290(3) Uani 1 1 d . . . . .
H02D H 0.4841 0.2722 0.3064 0.035 Uiso 1 1 calc R . . . .
H02E H 0.4790 0.1800 0.3020 0.035 Uiso 1 1 calc R . . . .


_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
S1A C13A 1.7660(15) . ?
S1A C14A 1.7327(15) . ?
S1B C13B 1.7683(15) . ?
S1B C14B 1.7318(16) . ?
S1D C13D 1.7726(15) . ?
S1D C14D 1.7333(15) . ?
S1F C13F 1.7679(15) . ?
S1F C14F 1.7343(15) . ?
P1F P2F 2.2377(5) . ?
P1F C20F 1.8655(15) . ?
P1F C26F 1.8590(16) . ?
P2F P3F 2.2234(5) . ?
P2F C13F 1.8382(15) . ?
P3F C1F 1.8798(14) . ?
P3F C7F 1.8665(15) . ?
N1F C13F 1.298(2) . ?
N1F C19F 1.387(2) . ?
C1F H010 0.9800 . ?
C1F C2F 1.536(2) . ?
C1F C6F 1.528(2) . ?
C2F H6CA 0.9700 . ?
C2F HA 0.9700 . ?
C2F C3F 1.531(2) . ?
C3F H4EA 0.9700 . ?
C3F HY 0.9700 . ?
C3F C4F 1.525(2) . ?
C4F H1EA 0.9700 . ?
C4F HW 0.9700 . ?
C4F C5F 1.531(2) . ?
C5F H9DA 0.9700 . ?
C5F HS 0.9700 . ?
C5F C6F 1.537(2) . ?
C6F H3DA 0.9700 . ?
C6F HL 0.9700 . ?
C7F H00W 0.9800 . ?
C7F C8F 1.544(2) . ?
C7F C12F 1.528(2) . ?
C8F H1DA 0.9700 . ?
C8F HJ 0.9700 . ?
C8F C9F 1.530(2) . ?
C9F H5DA 0.9700 . ?
C9F HN 0.9700 . ?
C9F C10F 1.524(3) . ?
C10F H0FA 0.9700 . ?
C10F H6EA 0.9700 . ?
C10F C11F 1.526(2) . ?
C11F H5EA 0.9700 . ?
C11F H9EA 0.9700 . ?
C11F C12F 1.535(2) . ?
C12F H2DA 0.9700 . ?
C12F HK 0.9700 . ?
C14F C15F 1.396(2) . ?
C14F C19F 1.402(2) . ?
C15F H8CA 0.9300 . ?
C15F C16F 1.383(2) . ?
C16F H6DA 0.9300 . ?
C16F C17F 1.399(2) . ?
C17F H8DA 0.9300 . ?
C17F C18F 1.381(2) . ?
C18F H2EA 0.9300 . ?
C18F C19F 1.403(2) . ?
C20F H00T 0.9800 . ?
C20F C21F 1.536(2) . ?
C20F C25F 1.530(2) . ?
C21F H0DA 0.9700 . ?
C21F HI 0.9700 . ?
C21F C22F 1.530(2) . ?
C22F H3EA 0.9700 . ?
C22F HX 0.9700 . ?
C22F C23F 1.526(2) . ?
C23F H7DA 0.9700 . ?
C23F HR 0.9700 . ?
C23F C24F 1.519(2) . ?
C24F H4DA 0.9700 . ?
C24F HM 0.9700 . ?
C24F C25F 1.537(2) . ?
C25F H 0.9700 . ?
C25F H5CA 0.9700 . ?
C26F H016 0.9800 . ?
C26F C27F 1.541(2) . ?
C26F C31F 1.532(2) . ?
C27F H9CA 0.9700 . ?
C27F HH 0.9700 . ?
C27F C28F 1.529(2) . ?
C28F H0EA 0.9700 . ?
C28F HV 0.9700 . ?
C28F C29F 1.527(3) . ?
C29F H5FA 0.9700 . ?
C29F H7EA 0.9700 . ?
C29F C30F 1.529(3) . ?
C30F H6FA 0.9700 . ?
C30F H8EA 0.9700 . ?
C30F C31F 1.524(2) . ?
C31F H7CA 0.9700 . ?
C31F HF 0.9700 . ?
P1A P2A 2.2345(5) . ?
P1A C20A 1.8602(15) . ?
P1A C26A 1.8623(16) . ?
P1B P2B 2.2392(5) . ?
P1B C20B 1.8627(16) . ?
P1B C26B 1.8578(15) . ?
P1D P2D 2.2404(5) . ?
P1D C20D 1.8616(15) . ?
P1D C26D 1.8671(17) . ?
P2A P3A 2.2217(5) . ?
P2A C13A 1.8369(15) . ?
P2B P3B 2.2275(5) . ?
P2B C13B 1.8339(16) . ?
P2D P3D 2.2298(5) . ?
P2D C13D 1.8366(16) . ?
P3A C1A 1.8777(14) . ?
P3A C7A 1.8712(15) . ?
P3B C1B 1.8801(15) . ?
P3B C7B 1.850(2) . ?
P3D C1D 1.8806(16) . ?
P3D C7D 1.852(4) . ?
P3D C7E 1.916(4) . ?
N1A C13A 1.299(2) . ?
N1A C19A 1.390(2) . ?
N1B C13B 1.304(2) . ?
N1B C19B 1.388(2) . ?
N1D C13D 1.304(2) . ?
N1D C19D 1.389(2) . ?
C1A H017 0.9800 . ?
C1A C2A 1.527(2) . ?
C1A C6A 1.537(2) . ?
C1B H00S 0.9800 . ?
C1B C2B 1.533(2) . ?
C1B C6B 1.538(2) . ?
C1D H00L 0.9800 . ?
C1D C2D 1.5364(19) . ?
C1D C6D 1.534(2) . ?
C2A H5BA 0.9700 . ?
C2A HQ 0.9700 . ?
C2A C3A 1.538(2) . ?
C2B H03U 0.9700 . ?
C2B H03V 0.9700 . ?
C2B C3B 1.531(3) . ?
C2D H01C 0.9700 . ?
C2D H01D 0.9700 . ?
C2D C3D 1.531(2) . ?
C3A H02X 0.9700 . ?
C3A H02Y 0.9700 . ?
C3A C4A 1.529(2) . ?
C3B H03W 0.9700 . ?
C3B H03X 0.9700 . ?
C3B C4B 1.527(3) . ?
C3D H02F 0.9700 . ?
C3D H02H 0.9700 . ?
C3D C4D 1.513(2) . ?
C4A H8BA 0.9700 . ?
C4A HU 0.9700 . ?
C4A C5A 1.526(2) . ?
C4B H03Y 0.9700 . ?
C4B H7FA 0.9700 . ?
C4B C5B 1.524(3) . ?
C4D H03I 0.9700 . ?
C4D H03J 0.9700 . ?
C4D C5D 1.517(3) . ?
C5A H02 0.9700 . ?
C5A HP 0.9700 . ?
C5A C6A 1.533(2) . ?
C5B H03M 0.9700 . ?
C5B H03N 0.9700 . ?
C5B C6B 1.535(2) . ?
C5D H03K 0.9700 . ?
C5D H03L 0.9700 . ?
C5D C6D 1.529(3) . ?
C6A H01X 0.9700 . ?
C6A H01Y 0.9700 . ?
C6B H00C 0.9700 . ?
C6B H00D 0.9700 . ?
C6D H03G 0.9700 . ?
C6D H03H 0.9700 . ?
C7A H00X 0.9800 . ?
C7A C8A 1.530(2) . ?
C7A C12A 1.540(2) . ?
C7B H0GA 0.9800 . ?
C7B H03Z 0.9800 . ?
C7B C8B 1.377(4) . ?
C7B C8C 1.456(3) . ?
C7B C12B 1.534(3) . ?
C7D H8 0.9800 . ?
C7D C8D 1.600(4) . ?
C7D C12D 1.525(5) . ?
C7E H0 0.9800 . ?
C7E C8D 1.499(4) . ?
C7E C12E 1.542(5) . ?
C8A H0BA 0.9700 . ?
C8A HD 0.9700 . ?
C8A C9A 1.532(2) . ?
C8B H4AA 0.9700 . ?
C8B H4AB 0.9700 . ?
C8B C9B 1.681(6) . ?
C8C H5AA 0.9700 . ?
C8C H5AB 0.9700 . ?
C8C C9C 1.829(6) . ?
C8D H01Q 0.9700 . ?
C8D H01R 0.9700 . ?
C8D H01N 0.9700 . ?
C8D H01P 0.9700 . ?
C8D C9D 1.524(4) . ?
C8D C9E 1.589(3) . ?
C9A H6BA 0.9700 . ?
C9A HT 0.9700 . ?
C9A C10A 1.524(2) . ?
C9B H1AA 0.9700 . ?
C9B H1AB 0.9700 . ?
C9B C10B 1.935(7) . ?
C9C H0AA 0.9700 . ?
C9C H0AB 0.9700 . ?
C9C C10C 1.513(5) . ?
C9D H7A 0.9700 . ?
C9D H7B 0.9700 . ?
C9D C10D 1.517(6) . ?
C9E H2A 0.9700 . ?
C9E H2B 0.9700 . ?
C9E C10E 1.529(5) . ?
C10A H03 0.9700 . ?
C10A HZ 0.9700 . ?
C10A C11A 1.521(2) . ?
C10B H3AA 0.9700 . ?
C10B H3AB 0.9700 . ?
C10B C11B 1.526(7) . ?
C10C H7AA 0.9700 . ?
C10C H7AB 0.9700 . ?
C10C C11C 1.526(4) . ?
C10D H6A 0.9700 . ?
C10D H6B 0.9700 . ?
C10D C11D 1.516(12) . ?
C10E H3A 0.9700 . ?
C10E H3B 0.9700 . ?
C10E C11E 1.748(10) . ?
C11A H1BA 0.9700 . ?
C11A HE 0.9700 . ?
C11A C12A 1.529(2) . ?
C11B H2AA 0.9700 . ?
C11B H2AB 0.9700 . ?
C11B C12B 1.647(5) . ?
C11C H6AA 0.9700 . ?
C11C H6AB 0.9700 . ?
C11C C12B 1.509(3) . ?
C11D H1A 0.9700 . ?
C11D H1B 0.9700 . ?
C11D C12D 1.811(9) . ?
C11E H8AA 0.9700 . ?
C11E H8AB 0.9700 . ?
C11E C12E 1.538(11) . ?
C12A H2BA 0.9700 . ?
C12A HG 0.9700 . ?
C12B H02T 0.9700 . ?
C12B H02U 0.9700 . ?
C12B H02R 0.9700 . ?
C12B H02S 0.9700 . ?
C12D H5A 0.9700 . ?
C12D H5B 0.9700 . ?
C12E H4A 0.9700 . ?
C12E H4B 0.9700 . ?
C14A C15A 1.396(2) . ?
C14A C19A 1.406(2) . ?
C14B C15B 1.396(2) . ?
C14B C19B 1.406(2) . ?
C14D C15D 1.401(2) . ?
C14D C19D 1.404(2) . ?
C15A H4BA 0.9300 . ?
C15A C16A 1.383(2) . ?
C15B H01S 0.9300 . ?
C15B C16B 1.382(2) . ?
C15D H02G 0.9300 . ?
C15D C16D 1.383(2) . ?
C16A H3BA 0.9300 . ?
C16A C17A 1.401(2) . ?
C16B H026 0.9300 . ?
C16B C17B 1.398(2) . ?
C16D H01L 0.9300 . ?
C16D C17D 1.400(2) . ?
C17A H033 0.9300 . ?
C17A C18A 1.379(2) . ?
C17B H02Q 0.9300 . ?
C17B C18B 1.375(3) . ?
C17D H01O 0.9300 . ?
C17D C18D 1.377(2) . ?
C18A H7BA 0.9300 . ?
C18A C19A 1.401(2) . ?
C18B H024 0.9300 . ?
C18B C19B 1.401(2) . ?
C18D H027 0.9300 . ?
C18D C19D 1.402(2) . ?
C20A H014 0.9800 . ?
C20A C21A 1.531(2) . ?
C20A C25A 1.542(2) . ?
C20B H01Z 0.9800 . ?
C20B C21B 1.536(2) . ?
C20B C25B 1.531(2) . ?
C20D H00U 0.9800 . ?
C20D C21D 1.534(2) . ?
C20D C25D 1.538(2) . ?
C21A H02Z 0.9700 . ?
C21A HO 0.9700 . ?
C21A C22A 1.525(2) . ?
C21B H01V 0.9700 . ?
C21B H01W 0.9700 . ?
C21B C22B 1.529(2) . ?
C21D H01A 0.9700 . ?
C21D H01B 0.9700 . ?
C21D C22D 1.531(2) . ?
C22A H2CA 0.9700 . ?
C22A H4FA 0.9700 . ?
C22A C23A 1.536(2) . ?
C22B H03S 0.9700 . ?
C22B H03T 0.9700 . ?
C22B C23B 1.526(3) . ?
C22D H02A 0.9700 . ?
C22D H02B 0.9700 . ?
C22D C23D 1.527(2) . ?
C23A H4CA 0.9700 . ?
C23A H9FA 0.9700 . ?
C23A C24A 1.521(3) . ?
C23B H03Q 0.9700 . ?
C23B H03R 0.9700 . ?
C23B C24B 1.529(2) . ?
C23D H01K 0.9700 . ?
C23D H01M 0.9700 . ?
C23D C24D 1.525(2) . ?
C24A H1CA 0.9700 . ?
C24A H3FA 0.9700 . ?
C24A C25A 1.529(2) . ?
C24B H03O 0.9700 . ?
C24B H03P 0.9700 . ?
C24B C25B 1.533(2) . ?
C24D H01G 0.9700 . ?
C24D H01H 0.9700 . ?
C24D C25D 1.530(2) . ?
C25A H9AA 0.9700 . ?
C25A HC 0.9700 . ?
C25B H02M 0.9700 . ?
C25B H02N 0.9700 . ?
C25D H01E 0.9700 . ?
C25D H01F 0.9700 . ?
C26A H013 0.9800 . ?
C26A C27A 1.531(2) . ?
C26A C31A 1.540(2) . ?
C26B H012 0.9800 . ?
C26B C27B 1.5371(19) . ?
C26B C31B 1.531(2) . ?
C26D H02C 0.9800 . ?
C26D C27D 1.532(2) . ?
C26D C31D 1.537(2) . ?
C27A H01 0.9700 . ?
C27A HB 0.9700 . ?
C27A C28A 1.529(2) . ?
C27B H00A 0.9700 . ?
C27B H00B 0.9700 . ?
C27B C28B 1.529(2) . ?
C27D H01I 0.9700 . ?
C27D H01J 0.9700 . ?
C27D C28D 1.533(2) . ?
C28A H0CA 0.9700 . ?
C28A H2FA 0.9700 . ?
C28A C29A 1.521(2) . ?
C28B H02K 0.9700 . ?
C28B H02L 0.9700 . ?
C28B C29B 1.526(2) . ?
C28D H03A 0.9700 . ?
C28D H03B 0.9700 . ?
C28D C29D 1.529(2) . ?
C29A H1FA 0.9700 . ?
C29A H9BA 0.9700 . ?
C29A C30A 1.526(3) . ?
C29B H02I 0.9700 . ?
C29B H02J 0.9700 . ?
C29B C30B 1.533(2) . ?
C29D H03E 0.9700 . ?
C29D H03F 0.9700 . ?
C29D C30D 1.524(3) . ?
C30A H3CA 0.9700 . ?
C30A H8FA 0.9700 . ?
C30A C31A 1.533(2) . ?
C30B H02O 0.9700 . ?
C30B H02P 0.9700 . ?
C30B C31B 1.525(2) . ?
C30D H03C 0.9700 . ?
C30D H03D 0.9700 . ?
C30D C31D 1.532(2) . ?
C31A H02V 0.9700 . ?
C31A H02W 0.9700 . ?
C31B H01T 0.9700 . ?
C31B H01U 0.9700 . ?
C31D H02D 0.9700 . ?
C31D H02E 0.9700 . ?

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
C14A S1A C13A 89.32(7) . . ?
C14B S1B C13B 89.28(7) . . ?
C14D S1D C13D 89.01(7) . . ?
C14F S1F C13F 89.09(7) . . ?
C20F P1F P2F 100.74(5) . . ?
C26F P1F P2F 104.47(5) . . ?
C26F P1F C20F 103.90(7) . . ?
P3F P2F P1F 98.112(19) . . ?
C13F P2F P1F 106.06(5) . . ?
C13F P2F P3F 96.85(5) . . ?
C1F P3F P2F 102.98(5) . . ?
C7F P3F P2F 101.99(5) . . ?
C7F P3F C1F 101.25(7) . . ?
C13F N1F C19F 111.32(13) . . ?
P3F C1F H010 107.4 . . ?
C2F C1F P3F 107.51(10) . . ?
C2F C1F H010 107.4 . . ?
C6F C1F P3F 117.33(11) . . ?
C6F C1F H010 107.4 . . ?
C6F C1F C2F 109.44(12) . . ?
C1F C2F H6CA 109.4 . . ?
C1F C2F HA 109.4 . . ?
H6CA C2F HA 108.0 . . ?
C3F C2F C1F 111.18(13) . . ?
C3F C2F H6CA 109.4 . . ?
C3F C2F HA 109.4 . . ?
C2F C3F H4EA 109.4 . . ?
C2F C3F HY 109.4 . . ?
H4EA C3F HY 108.0 . . ?
C4F C3F C2F 111.35(13) . . ?
C4F C3F H4EA 109.4 . . ?
C4F C3F HY 109.4 . . ?
C3F C4F H1EA 109.3 . . ?
C3F C4F HW 109.3 . . ?
C3F C4F C5F 111.71(13) . . ?
H1EA C4F HW 107.9 . . ?
C5F C4F H1EA 109.3 . . ?
C5F C4F HW 109.3 . . ?
C4F C5F H9DA 109.4 . . ?
C4F C5F HS 109.4 . . ?
C4F C5F C6F 111.29(13) . . ?
H9DA C5F HS 108.0 . . ?
C6F C5F H9DA 109.4 . . ?
C6F C5F HS 109.4 . . ?
C1F C6F C5F 110.03(13) . . ?
C1F C6F H3DA 109.7 . . ?
C1F C6F HL 109.7 . . ?
C5F C6F H3DA 109.7 . . ?
C5F C6F HL 109.7 . . ?
H3DA C6F HL 108.2 . . ?
P3F C7F H00W 106.7 . . ?
C8F C7F P3F 108.57(10) . . ?
C8F C7F H00W 106.7 . . ?
C12F C7F P3F 117.04(10) . . ?
C12F C7F H00W 106.7 . . ?
C12F C7F C8F 110.57(13) . . ?
C7F C8F H1DA 109.3 . . ?
C7F C8F HJ 109.3 . . ?
H1DA C8F HJ 107.9 . . ?
C9F C8F C7F 111.76(13) . . ?
C9F C8F H1DA 109.3 . . ?
C9F C8F HJ 109.3 . . ?
C8F C9F H5DA 109.5 . . ?
C8F C9F HN 109.5 . . ?
H5DA C9F HN 108.0 . . ?
C10F C9F C8F 110.89(13) . . ?
C10F C9F H5DA 109.5 . . ?
C10F C9F HN 109.5 . . ?
C9F C10F H0FA 109.4 . . ?
C9F C10F H6EA 109.4 . . ?
C9F C10F C11F 111.07(14) . . ?
H0FA C10F H6EA 108.0 . . ?
C11F C10F H0FA 109.4 . . ?
C11F C10F H6EA 109.4 . . ?
C10F C11F H5EA 109.3 . . ?
C10F C11F H9EA 109.3 . . ?
C10F C11F C12F 111.56(14) . . ?
H5EA C11F H9EA 108.0 . . ?
C12F C11F H5EA 109.3 . . ?
C12F C11F H9EA 109.3 . . ?
C7F C12F C11F 110.32(13) . . ?
C7F C12F H2DA 109.6 . . ?
C7F C12F HK 109.6 . . ?
C11F C12F H2DA 109.6 . . ?
C11F C12F HK 109.6 . . ?
H2DA C12F HK 108.1 . . ?
S1F C13F P2F 123.62(8) . . ?
N1F C13F S1F 114.96(11) . . ?
N1F C13F P2F 121.31(11) . . ?
C15F C14F S1F 128.93(13) . . ?
C15F C14F C19F 121.65(14) . . ?
C19F C14F S1F 109.42(11) . . ?
C14F C15F H8CA 121.1 . . ?
C16F C15F C14F 117.82(15) . . ?
C16F C15F H8CA 121.1 . . ?
C15F C16F H6DA 119.4 . . ?
C15F C16F C17F 121.18(15) . . ?
C17F C16F H6DA 119.4 . . ?
C16F C17F H8DA 119.5 . . ?
C18F C17F C16F 121.06(15) . . ?
C18F C17F H8DA 119.5 . . ?
C17F C18F H2EA 120.6 . . ?
C17F C18F C19F 118.73(16) . . ?
C19F C18F H2EA 120.6 . . ?
N1F C19F C14F 115.19(14) . . ?
N1F C19F C18F 125.27(15) . . ?
C14F C19F C18F 119.54(14) . . ?
P1F C20F H00T 106.1 . . ?
C21F C20F P1F 110.41(11) . . ?
C21F C20F H00T 106.1 . . ?
C25F C20F P1F 117.28(10) . . ?
C25F C20F H00T 106.1 . . ?
C25F C20F C21F 110.13(13) . . ?
C20F C21F H0DA 109.4 . . ?
C20F C21F HI 109.4 . . ?
H0DA C21F HI 108.0 . . ?
C22F C21F C20F 111.13(13) . . ?
C22F C21F H0DA 109.4 . . ?
C22F C21F HI 109.4 . . ?
C21F C22F H3EA 109.5 . . ?
C21F C22F HX 109.5 . . ?
H3EA C22F HX 108.1 . . ?
C23F C22F C21F 110.86(13) . . ?
C23F C22F H3EA 109.5 . . ?
C23F C22F HX 109.5 . . ?
C22F C23F H7DA 109.5 . . ?
C22F C23F HR 109.5 . . ?
H7DA C23F HR 108.1 . . ?
C24F C23F C22F 110.88(14) . . ?
C24F C23F H7DA 109.5 . . ?
C24F C23F HR 109.5 . . ?
C23F C24F H4DA 109.4 . . ?
C23F C24F HM 109.4 . . ?
C23F C24F C25F 111.14(13) . . ?
H4DA C24F HM 108.0 . . ?
C25F C24F H4DA 109.4 . . ?
C25F C24F HM 109.4 . . ?
C20F C25F C24F 111.04(12) . . ?
C20F C25F H 109.4 . . ?
C20F C25F H5CA 109.4 . . ?
C24F C25F H 109.4 . . ?
C24F C25F H5CA 109.4 . . ?
H C25F H5CA 108.0 . . ?
P1F C26F H016 108.8 . . ?
C27F C26F P1F 112.27(11) . . ?
C27F C26F H016 108.8 . . ?
C31F C26F P1F 108.95(11) . . ?
C31F C26F H016 108.8 . . ?
C31F C26F C27F 109.15(12) . . ?
C26F C27F H9CA 109.7 . . ?
C26F C27F HH 109.7 . . ?
H9CA C27F HH 108.2 . . ?
C28F C27F C26F 110.00(13) . . ?
C28F C27F H9CA 109.7 . . ?
C28F C27F HH 109.7 . . ?
C27F C28F H0EA 109.3 . . ?
C27F C28F HV 109.3 . . ?
H0EA C28F HV 107.9 . . ?
C29F C28F C27F 111.83(15) . . ?
C29F C28F H0EA 109.3 . . ?
C29F C28F HV 109.3 . . ?
C28F C29F H5FA 109.4 . . ?
C28F C29F H7EA 109.4 . . ?
C28F C29F C30F 110.97(14) . . ?
H5FA C29F H7EA 108.0 . . ?
C30F C29F H5FA 109.4 . . ?
C30F C29F H7EA 109.4 . . ?
C29F C30F H6FA 109.4 . . ?
C29F C30F H8EA 109.4 . . ?
H6FA C30F H8EA 108.0 . . ?
C31F C30F C29F 111.27(15) . . ?
C31F C30F H6FA 109.4 . . ?
C31F C30F H8EA 109.4 . . ?
C26F C31F H7CA 109.4 . . ?
C26F C31F HF 109.4 . . ?
C30F C31F C26F 111.28(14) . . ?
C30F C31F H7CA 109.4 . . ?
C30F C31F HF 109.4 . . ?
H7CA C31F HF 108.0 . . ?
C20A P1A P2A 104.75(5) . . ?
C20A P1A C26A 103.82(7) . . ?
C26A P1A P2A 100.06(5) . . ?
C20B P1B P2B 99.58(5) . . ?
C26B P1B P2B 104.20(5) . . ?
C26B P1B C20B 103.91(7) . . ?
C20D P1D P2D 105.06(5) . . ?
C20D P1D C26D 102.93(7) . . ?
C26D P1D P2D 99.39(5) . . ?
P3A P2A P1A 97.693(19) . . ?
C13A P2A P1A 106.11(5) . . ?
C13A P2A P3A 97.44(5) . . ?
P3B P2B P1B 102.14(2) . . ?
C13B P2B P1B 104.98(5) . . ?
C13B P2B P3B 97.16(5) . . ?
P3D P2D P1D 103.46(2) . . ?
C13D P2D P1D 104.64(5) . . ?
C13D P2D P3D 97.19(5) . . ?
C1A P3A P2A 102.81(5) . . ?
C7A P3A P2A 101.42(5) . . ?
C7A P3A C1A 101.18(6) . . ?
C1B P3B P2B 99.82(5) . . ?
C7B P3B P2B 102.22(7) . . ?
C7B P3B C1B 103.70(10) . . ?
C1D P3D P2D 99.55(5) . . ?
C1D P3D C7E 94.14(14) . . ?
C7D P3D P2D 97.88(15) . . ?
C7D P3D C1D 111.35(17) . . ?
C7E P3D P2D 108.51(12) . . ?
C13A N1A C19A 111.38(13) . . ?
C13B N1B C19B 111.05(13) . . ?
C13D N1D C19D 110.81(13) . . ?
P3A C1A H017 107.6 . . ?
C2A C1A P3A 117.11(10) . . ?
C2A C1A H017 107.6 . . ?
C2A C1A C6A 109.33(13) . . ?
C6A C1A P3A 107.37(10) . . ?
C6A C1A H017 107.6 . . ?
P3B C1B H00S 108.8 . . ?
C2B C1B P3B 108.03(11) . . ?
C2B C1B H00S 108.8 . . ?
C2B C1B C6B 108.90(12) . . ?
C6B C1B P3B 113.42(10) . . ?
C6B C1B H00S 108.8 . . ?
P3D C1D H00L 109.0 . . ?
C2D C1D P3D 113.22(10) . . ?
C2D C1D H00L 109.0 . . ?
C6D C1D P3D 107.71(11) . . ?
C6D C1D H00L 109.0 . . ?
C6D C1D C2D 108.89(13) . . ?
C1A C2A H5BA 109.7 . . ?
C1A C2A HQ 109.7 . . ?
C1A C2A C3A 110.00(13) . . ?
H5BA C2A HQ 108.2 . . ?
C3A C2A H5BA 109.7 . . ?
C3A C2A HQ 109.7 . . ?
C1B C2B H03U 109.2 . . ?
C1B C2B H03V 109.2 . . ?
H03U C2B H03V 107.9 . . ?
C3B C2B C1B 112.23(15) . . ?
C3B C2B H03U 109.2 . . ?
C3B C2B H03V 109.2 . . ?
C1D C2D H01C 109.4 . . ?
C1D C2D H01D 109.4 . . ?
H01C C2D H01D 108.0 . . ?
C3D C2D C1D 111.06(12) . . ?
C3D C2D H01C 109.4 . . ?
C3D C2D H01D 109.4 . . ?
C2A C3A H02X 109.3 . . ?
C2A C3A H02Y 109.3 . . ?
H02X C3A H02Y 108.0 . . ?
C4A C3A C2A 111.42(13) . . ?
C4A C3A H02X 109.3 . . ?
C4A C3A H02Y 109.3 . . ?
C2B C3B H03W 109.5 . . ?
C2B C3B H03X 109.5 . . ?
H03W C3B H03X 108.1 . . ?
C4B C3B C2B 110.78(15) . . ?
C4B C3B H03W 109.5 . . ?
C4B C3B H03X 109.5 . . ?
C2D C3D H02F 109.5 . . ?
C2D C3D H02H 109.5 . . ?
H02F C3D H02H 108.1 . . ?
C4D C3D C2D 110.56(15) . . ?
C4D C3D H02F 109.5 . . ?
C4D C3D H02H 109.5 . . ?
C3A C4A H8BA 109.3 . . ?
C3A C4A HU 109.3 . . ?
H8BA C4A HU 107.9 . . ?
C5A C4A C3A 111.72(14) . . ?
C5A C4A H8BA 109.3 . . ?
C5A C4A HU 109.3 . . ?
C3B C4B H03Y 109.6 . . ?
C3B C4B H7FA 109.6 . . ?
H03Y C4B H7FA 108.1 . . ?
C5B C4B C3B 110.18(14) . . ?
C5B C4B H03Y 109.6 . . ?
C5B C4B H7FA 109.6 . . ?
C3D C4D H03I 109.5 . . ?
C3D C4D H03J 109.5 . . ?
C3D C4D C5D 110.53(15) . . ?
H03I C4D H03J 108.1 . . ?
C5D C4D H03I 109.5 . . ?
C5D C4D H03J 109.5 . . ?
C4A C5A H02 109.4 . . ?
C4A C5A HP 109.4 . . ?
C4A C5A C6A 111.39(13) . . ?
H02 C5A HP 108.0 . . ?
C6A C5A H02 109.4 . . ?
C6A C5A HP 109.4 . . ?
C4B C5B H03M 109.5 . . ?
C4B C5B H03N 109.5 . . ?
C4B C5B C6B 110.72(15) . . ?
H03M C5B H03N 108.1 . . ?
C6B C5B H03M 109.5 . . ?
C6B C5B H03N 109.5 . . ?
C4D C5D H03K 109.4 . . ?
C4D C5D H03L 109.4 . . ?
C4D C5D C6D 111.28(16) . . ?
H03K C5D H03L 108.0 . . ?
C6D C5D H03K 109.4 . . ?
C6D C5D H03L 109.4 . . ?
C1A C6A H01X 109.5 . . ?
C1A C6A H01Y 109.5 . . ?
C5A C6A C1A 110.93(13) . . ?
C5A C6A H01X 109.5 . . ?
C5A C6A H01Y 109.5 . . ?
H01X C6A H01Y 108.0 . . ?
C1B C6B H00C 109.5 . . ?
C1B C6B H00D 109.5 . . ?
C5B C6B C1B 110.94(12) . . ?
C5B C6B H00C 109.5 . . ?
C5B C6B H00D 109.5 . . ?
H00C C6B H00D 108.0 . . ?
C1D C6D H03G 109.1 . . ?
C1D C6D H03H 109.1 . . ?
C5D C6D C1D 112.33(14) . . ?
C5D C6D H03G 109.1 . . ?
C5D C6D H03H 109.1 . . ?
H03G C6D H03H 107.9 . . ?
P3A C7A H00X 106.6 . . ?
C8A C7A P3A 117.05(11) . . ?
C8A C7A H00X 106.6 . . ?
C8A C7A C12A 110.64(12) . . ?
C12A C7A P3A 108.84(10) . . ?
C12A C7A H00X 106.6 . . ?
P3B C7B H0GA 101.8 . . ?
P3B C7B H03Z 96.2 . . ?
C8B C7B P3B 124.5(2) . . ?
C8B C7B H03Z 96.2 . . ?
C8B C7B C12B 114.0(2) . . ?
C8C C7B P3B 113.94(16) . . ?
C8C C7B H0GA 101.8 . . ?
C8C C7B C12B 115.7(2) . . ?
C12B C7B P3B 118.03(13) . . ?
C12B C7B H0GA 101.8 . . ?
C12B C7B H03Z 96.2 . . ?
P3D C7D H8 107.8 . . ?
C8D C7D P3D 114.4(2) . . ?
C8D C7D H8 107.8 . . ?
C12D C7D P3D 110.6(3) . . ?
C12D C7D H8 107.8 . . ?
C12D C7D C8D 108.3(3) . . ?
P3D C7E H0 107.4 . . ?
C8D C7E P3D 116.0(2) . . ?
C8D C7E H0 107.4 . . ?
C8D C7E C12E 109.9(3) . . ?
C12E C7E P3D 108.5(3) . . ?
C12E C7E H0 107.4 . . ?
C7A C8A H0BA 109.6 . . ?
C7A C8A HD 109.6 . . ?
C7A C8A C9A 110.30(13) . . ?
H0BA C8A HD 108.1 . . ?
C9A C8A H0BA 109.6 . . ?
C9A C8A HD 109.6 . . ?
C7B C8B H4AA 110.1 . . ?
C7B C8B H4AB 110.1 . . ?
C7B C8B C9B 107.9(3) . . ?
H4AA C8B H4AB 108.4 . . ?
C9B C8B H4AA 110.1 . . ?
C9B C8B H4AB 110.1 . . ?
C7B C8C H5AA 112.0 . . ?
C7B C8C H5AB 112.0 . . ?
C7B C8C C9C 99.1(2) . . ?
H5AA C8C H5AB 109.6 . . ?
C9C C8C H5AA 112.0 . . ?
C9C C8C H5AB 112.0 . . ?
C7D C8D H01N 110.0 . . ?
C7D C8D H01P 110.0 . . ?
C7E C8D H01Q 109.8 . . ?
C7E C8D H01R 109.8 . . ?
C7E C8D C9E 109.5(2) . . ?
H01Q C8D H01R 108.2 . . ?
H01N C8D H01P 108.4 . . ?
C9D C8D C7D 108.4(2) . . ?
C9D C8D H01N 110.0 . . ?
C9D C8D H01P 110.0 . . ?
C9E C8D H01Q 109.8 . . ?
C9E C8D H01R 109.8 . . ?
C8A C9A H6BA 109.3 . . ?
C8A C9A HT 109.3 . . ?
H6BA C9A HT 108.0 . . ?
C10A C9A C8A 111.65(13) . . ?
C10A C9A H6BA 109.3 . . ?
C10A C9A HT 109.3 . . ?
C8B C9B H1AA 113.9 . . ?
C8B C9B H1AB 113.9 . . ?
C8B C9B C10B 88.6(3) . . ?
H1AA C9B H1AB 111.1 . . ?
C10B C9B H1AA 113.9 . . ?
C10B C9B H1AB 113.9 . . ?
C8C C9C H0AA 112.3 . . ?
C8C C9C H0AB 112.3 . . ?
H0AA C9C H0AB 109.9 . . ?
C10C C9C C8C 97.2(3) . . ?
C10C C9C H0AA 112.3 . . ?
C10C C9C H0AB 112.3 . . ?
C8D C9D H7A 109.6 . . ?
C8D C9D H7B 109.6 . . ?
H7A C9D H7B 108.1 . . ?
C10D C9D C8D 110.2(3) . . ?
C10D C9D H7A 109.6 . . ?
C10D C9D H7B 109.6 . . ?
C8D C9E H2A 110.1 . . ?
C8D C9E H2B 110.1 . . ?
H2A C9E H2B 108.5 . . ?
C10E C9E C8D 107.8(3) . . ?
C10E C9E H2A 110.1 . . ?
C10E C9E H2B 110.1 . . ?
C9A C10A H03 109.4 . . ?
C9A C10A HZ 109.4 . . ?
H03 C10A HZ 108.0 . . ?
C11A C10A C9A 110.95(13) . . ?
C11A C10A H03 109.4 . . ?
C11A C10A HZ 109.4 . . ?
C9B C10B H3AA 113.0 . . ?
C9B C10B H3AB 113.0 . . ?
H3AA C10B H3AB 110.4 . . ?
C11B C10B C9B 93.8(3) . . ?
C11B C10B H3AA 113.0 . . ?
C11B C10B H3AB 113.0 . . ?
C9C C10C H7AA 111.7 . . ?
C9C C10C H7AB 111.7 . . ?
C9C C10C C11C 100.5(3) . . ?
H7AA C10C H7AB 109.4 . . ?
C11C C10C H7AA 111.7 . . ?
C11C C10C H7AB 111.7 . . ?
C9D C10D H6A 111.0 . . ?
C9D C10D H6B 111.0 . . ?
H6A C10D H6B 109.0 . . ?
C11D C10D C9D 103.7(5) . . ?
C11D C10D H6A 111.0 . . ?
C11D C10D H6B 111.0 . . ?
C9E C10E H3A 111.6 . . ?
C9E C10E H3B 111.6 . . ?
C9E C10E C11E 100.8(4) . . ?
H3A C10E H3B 109.4 . . ?
C11E C10E H3A 111.6 . . ?
C11E C10E H3B 111.6 . . ?
C10A C11A H1BA 109.4 . . ?
C10A C11A HE 109.4 . . ?
C10A C11A C12A 111.35(14) . . ?
H1BA C11A HE 108.0 . . ?
C12A C11A H1BA 109.4 . . ?
C12A C11A HE 109.4 . . ?
C10B C11B H2AA 110.5 . . ?
C10B C11B H2AB 110.5 . . ?
C10B C11B C12B 105.9(3) . . ?
H2AA C11B H2AB 108.7 . . ?
C12B C11B H2AA 110.5 . . ?
C12B C11B H2AB 110.5 . . ?
C10C C11C H6AA 109.5 . . ?
C10C C11C H6AB 109.5 . . ?
H6AA C11C H6AB 108.1 . . ?
C12B C11C C10C 110.5(2) . . ?
C12B C11C H6AA 109.5 . . ?
C12B C11C H6AB 109.5 . . ?
C10D C11D H1A 112.0 . . ?
C10D C11D H1B 112.0 . . ?
C10D C11D C12D 98.7(5) . . ?
H1A C11D H1B 109.7 . . ?
C12D C11D H1A 112.0 . . ?
C12D C11D H1B 112.0 . . ?
C10E C11E H8AA 111.6 . . ?
C10E C11E H8AB 111.6 . . ?
H8AA C11E H8AB 109.4 . . ?
C12E C11E C10E 101.1(6) . . ?
C12E C11E H8AA 111.6 . . ?
C12E C11E H8AB 111.6 . . ?
C7A C12A H2BA 109.3 . . ?
C7A C12A HG 109.3 . . ?
C11A C12A C7A 111.66(13) . . ?
C11A C12A H2BA 109.3 . . ?
C11A C12A HG 109.3 . . ?
H2BA C12A HG 107.9 . . ?
C7B C12B C11B 115.1(2) . . ?
C7B C12B H02T 109.8 . . ?
C7B C12B H02U 109.8 . . ?
C7B C12B H02R 108.5 . . ?
C7B C12B H02S 108.5 . . ?
C11B C12B H02R 108.5 . . ?
C11B C12B H02S 108.5 . . ?
C11C C12B C7B 109.52(18) . . ?
C11C C12B H02T 109.8 . . ?
C11C C12B H02U 109.8 . . ?
H02T C12B H02U 108.2 . . ?
H02R C12B H02S 107.5 . . ?
C7D C12D C11D 100.3(4) . . ?
C7D C12D H5A 111.7 . . ?
C7D C12D H5B 111.7 . . ?
C11D C12D H5A 111.7 . . ?
C11D C12D H5B 111.7 . . ?
H5A C12D H5B 109.5 . . ?
C7E C12E H4A 111.0 . . ?
C7E C12E H4B 111.0 . . ?
C11E C12E C7E 103.8(5) . . ?
C11E C12E H4A 111.0 . . ?
C11E C12E H4B 111.0 . . ?
H4A C12E H4B 109.0 . . ?
S1A C13A P2A 123.74(8) . . ?
N1A C13A S1A 114.88(11) . . ?
N1A C13A P2A 121.27(11) . . ?
S1B C13B P2B 123.56(9) . . ?
N1B C13B S1B 114.95(12) . . ?
N1B C13B P2B 121.48(12) . . ?
S1D C13D P2D 123.94(8) . . ?
N1D C13D S1D 115.16(12) . . ?
N1D C13D P2D 120.90(12) . . ?
C15A C14A S1A 129.13(12) . . ?
C15A C14A C19A 121.50(14) . . ?
C19A C14A S1A 109.37(11) . . ?
C15B C14B S1B 129.08(13) . . ?
C15B C14B C19B 121.58(15) . . ?
C19B C14B S1B 109.33(12) . . ?
C15D C14D S1D 129.14(12) . . ?
C15D C14D C19D 121.34(14) . . ?
C19D C14D S1D 109.52(12) . . ?
C14A C15A H4BA 121.1 . . ?
C16A C15A C14A 117.86(15) . . ?
C16A C15A H4BA 121.1 . . ?
C14B C15B H01S 121.1 . . ?
C16B C15B C14B 117.82(15) . . ?
C16B C15B H01S 121.1 . . ?
C14D C15D H02G 121.0 . . ?
C16D C15D C14D 117.99(15) . . ?
C16D C15D H02G 121.0 . . ?
C15A C16A H3BA 119.5 . . ?
C15A C16A C17A 121.05(15) . . ?
C17A C16A H3BA 119.5 . . ?
C15B C16B H026 119.5 . . ?
C15B C16B C17B 120.94(16) . . ?
C17B C16B H026 119.5 . . ?
C15D C16D H01L 119.5 . . ?
C15D C16D C17D 120.95(15) . . ?
C17D C16D H01L 119.5 . . ?
C16A C17A H033 119.3 . . ?
C18A C17A C16A 121.30(15) . . ?
C18A C17A H033 119.3 . . ?
C16B C17B H02Q 119.2 . . ?
C18B C17B C16B 121.52(16) . . ?
C18B C17B H02Q 119.2 . . ?
C16D C17D H01O 119.4 . . ?
C18D C17D C16D 121.25(15) . . ?
C18D C17D H01O 119.4 . . ?
C17A C18A H7BA 120.7 . . ?
C17A C18A C19A 118.54(15) . . ?
C19A C18A H7BA 120.7 . . ?
C17B C18B H024 120.7 . . ?
C17B C18B C19B 118.63(15) . . ?
C19B C18B H024 120.7 . . ?
C17D C18D H027 120.6 . . ?
C17D C18D C19D 118.89(15) . . ?
C19D C18D H027 120.6 . . ?
N1A C19A C14A 115.03(13) . . ?
N1A C19A C18A 125.23(14) . . ?
C18A C19A C14A 119.74(14) . . ?
N1B C19B C14B 115.38(14) . . ?
N1B C19B C18B 125.10(14) . . ?
C18B C19B C14B 119.51(15) . . ?
N1D C19D C14D 115.50(14) . . ?
N1D C19D C18D 124.92(14) . . ?
C18D C19D C14D 119.58(14) . . ?
P1A C20A H014 108.8 . . ?
C21A C20A P1A 109.06(10) . . ?
C21A C20A H014 108.8 . . ?
C21A C20A C25A 109.26(12) . . ?
C25A C20A P1A 112.07(11) . . ?
C25A C20A H014 108.8 . . ?
P1B C20B H01Z 105.9 . . ?
C21B C20B P1B 109.49(11) . . ?
C21B C20B H01Z 105.9 . . ?
C25B C20B P1B 117.50(11) . . ?
C25B C20B H01Z 105.9 . . ?
C25B C20B C21B 111.20(13) . . ?
P1D C20D H00U 109.2 . . ?
C21D C20D P1D 109.07(10) . . ?
C21D C20D H00U 109.2 . . ?
C21D C20D C25D 109.44(12) . . ?
C25D C20D P1D 110.80(11) . . ?
C25D C20D H00U 109.2 . . ?
C20A C21A H02Z 109.4 . . ?
C20A C21A HO 109.4 . . ?
H02Z C21A HO 108.0 . . ?
C22A C21A C20A 111.27(14) . . ?
C22A C21A H02Z 109.4 . . ?
C22A C21A HO 109.4 . . ?
C20B C21B H01V 109.4 . . ?
C20B C21B H01W 109.4 . . ?
H01V C21B H01W 108.0 . . ?
C22B C21B C20B 111.12(13) . . ?
C22B C21B H01V 109.4 . . ?
C22B C21B H01W 109.4 . . ?
C20D C21D H01A 109.5 . . ?
C20D C21D H01B 109.5 . . ?
H01A C21D H01B 108.1 . . ?
C22D C21D C20D 110.53(12) . . ?
C22D C21D H01A 109.5 . . ?
C22D C21D H01B 109.5 . . ?
C21A C22A H2CA 109.4 . . ?
C21A C22A H4FA 109.4 . . ?
C21A C22A C23A 111.28(15) . . ?
H2CA C22A H4FA 108.0 . . ?
C23A C22A H2CA 109.4 . . ?
C23A C22A H4FA 109.4 . . ?
C21B C22B H03S 109.3 . . ?
C21B C22B H03T 109.3 . . ?
H03S C22B H03T 108.0 . . ?
C23B C22B C21B 111.43(14) . . ?
C23B C22B H03S 109.3 . . ?
C23B C22B H03T 109.3 . . ?
C21D C22D H02A 109.5 . . ?
C21D C22D H02B 109.5 . . ?
H02A C22D H02B 108.1 . . ?
C23D C22D C21D 110.51(13) . . ?
C23D C22D H02A 109.5 . . ?
C23D C22D H02B 109.5 . . ?
C22A C23A H4CA 109.4 . . ?
C22A C23A H9FA 109.4 . . ?
H4CA C23A H9FA 108.0 . . ?
C24A C23A C22A 111.03(15) . . ?
C24A C23A H4CA 109.4 . . ?
C24A C23A H9FA 109.4 . . ?
C22B C23B H03Q 109.4 . . ?
C22B C23B H03R 109.4 . . ?
C22B C23B C24B 111.00(14) . . ?
H03Q C23B H03R 108.0 . . ?
C24B C23B H03Q 109.4 . . ?
C24B C23B H03R 109.4 . . ?
C22D C23D H01K 109.4 . . ?
C22D C23D H01M 109.4 . . ?
H01K C23D H01M 108.0 . . ?
C24D C23D C22D 111.24(13) . . ?
C24D C23D H01K 109.4 . . ?
C24D C23D H01M 109.4 . . ?
C23A C24A H1CA 109.3 . . ?
C23A C24A H3FA 109.3 . . ?
C23A C24A C25A 111.80(14) . . ?
H1CA C24A H3FA 107.9 . . ?
C25A C24A H1CA 109.3 . . ?
C25A C24A H3FA 109.3 . . ?
C23B C24B H03O 109.5 . . ?
C23B C24B H03P 109.5 . . ?
C23B C24B C25B 110.88(13) . . ?
H03O C24B H03P 108.1 . . ?
C25B C24B H03O 109.5 . . ?
C25B C24B H03P 109.5 . . ?
C23D C24D H01G 109.1 . . ?
C23D C24D H01H 109.1 . . ?
C23D C24D C25D 112.38(13) . . ?
H01G C24D H01H 107.9 . . ?
C25D C24D H01G 109.1 . . ?
C25D C24D H01H 109.1 . . ?
C20A C25A H9AA 109.7 . . ?
C20A C25A HC 109.7 . . ?
C24A C25A C20A 110.00(13) . . ?
C24A C25A H9AA 109.7 . . ?
C24A C25A HC 109.7 . . ?
H9AA C25A HC 108.2 . . ?
C20B C25B C24B 111.17(14) . . ?
C20B C25B H02M 109.4 . . ?
C20B C25B H02N 109.4 . . ?
C24B C25B H02M 109.4 . . ?
C24B C25B H02N 109.4 . . ?
H02M C25B H02N 108.0 . . ?
C20D C25D H01E 109.5 . . ?
C20D C25D H01F 109.5 . . ?
C24D C25D C20D 110.59(13) . . ?
C24D C25D H01E 109.5 . . ?
C24D C25D H01F 109.5 . . ?
H01E C25D H01F 108.1 . . ?
P1A C26A H013 106.2 . . ?
C27A C26A P1A 117.00(11) . . ?
C27A C26A H013 106.2 . . ?
C27A C26A C31A 110.25(13) . . ?
C31A C26A P1A 110.17(10) . . ?
C31A C26A H013 106.2 . . ?
P1B C26B H012 109.1 . . ?
C27B C26B P1B 111.67(10) . . ?
C27B C26B H012 109.1 . . ?
C31B C26B P1B 108.57(10) . . ?
C31B C26B H012 109.1 . . ?
C31B C26B C27B 109.30(12) . . ?
P1D C26D H02C 105.9 . . ?
C27D C26D P1D 117.15(11) . . ?
C27D C26D H02C 105.9 . . ?
C27D C26D C31D 111.20(13) . . ?
C31D C26D P1D 109.94(11) . . ?
C31D C26D H02C 105.9 . . ?
C26A C27A H01 109.5 . . ?
C26A C27A HB 109.5 . . ?
H01 C27A HB 108.1 . . ?
C28A C27A C26A 110.79(13) . . ?
C28A C27A H01 109.5 . . ?
C28A C27A HB 109.5 . . ?
C26B C27B H00A 109.7 . . ?
C26B C27B H00B 109.7 . . ?
H00A C27B H00B 108.2 . . ?
C28B C27B C26B 110.03(13) . . ?
C28B C27B H00A 109.7 . . ?
C28B C27B H00B 109.7 . . ?
C26D C27D H01I 109.4 . . ?
C26D C27D H01J 109.4 . . ?
C26D C27D C28D 111.23(14) . . ?
H01I C27D H01J 108.0 . . ?
C28D C27D H01I 109.4 . . ?
C28D C27D H01J 109.4 . . ?
C27A C28A H0CA 109.4 . . ?
C27A C28A H2FA 109.4 . . ?
H0CA C28A H2FA 108.0 . . ?
C29A C28A C27A 111.16(13) . . ?
C29A C28A H0CA 109.4 . . ?
C29A C28A H2FA 109.4 . . ?
C27B C28B H02K 109.1 . . ?
C27B C28B H02L 109.1 . . ?
H02K C28B H02L 107.9 . . ?
C29B C28B C27B 112.31(14) . . ?
C29B C28B H02K 109.1 . . ?
C29B C28B H02L 109.1 . . ?
C27D C28D H03A 109.5 . . ?
C27D C28D H03B 109.5 . . ?
H03A C28D H03B 108.1 . . ?
C29D C28D C27D 110.69(14) . . ?
C29D C28D H03A 109.5 . . ?
C29D C28D H03B 109.5 . . ?
C28A C29A H1FA 109.4 . . ?
C28A C29A H9BA 109.4 . . ?
C28A C29A C30A 110.96(16) . . ?
H1FA C29A H9BA 108.0 . . ?
C30A C29A H1FA 109.4 . . ?
C30A C29A H9BA 109.4 . . ?
C28B C29B H02I 109.3 . . ?
C28B C29B H02J 109.3 . . ?
C28B C29B C30B 111.56(12) . . ?
H02I C29B H02J 108.0 . . ?
C30B C29B H02I 109.3 . . ?
C30B C29B H02J 109.3 . . ?
C28D C29D H03E 109.4 . . ?
C28D C29D H03F 109.4 . . ?
H03E C29D H03F 108.0 . . ?
C30D C29D C28D 111.16(15) . . ?
C30D C29D H03E 109.4 . . ?
C30D C29D H03F 109.4 . . ?
C29A C30A H3CA 109.5 . . ?
C29A C30A H8FA 109.5 . . ?
C29A C30A C31A 110.60(14) . . ?
H3CA C30A H8FA 108.1 . . ?
C31A C30A H3CA 109.5 . . ?
C31A C30A H8FA 109.5 . . ?
C29B C30B H02O 109.6 . . ?
C29B C30B H02P 109.6 . . ?
H02O C30B H02P 108.1 . . ?
C31B C30B C29B 110.32(13) . . ?
C31B C30B H02O 109.6 . . ?
C31B C30B H02P 109.6 . . ?
C29D C30D H03C 109.3 . . ?
C29D C30D H03D 109.3 . . ?
C29D C30D C31D 111.41(14) . . ?
H03C C30D H03D 108.0 . . ?
C31D C30D H03C 109.3 . . ?
C31D C30D H03D 109.3 . . ?
C26A C31A H02V 109.4 . . ?
C26A C31A H02W 109.4 . . ?
C30A C31A C26A 110.98(14) . . ?
C30A C31A H02V 109.4 . . ?
C30A C31A H02W 109.4 . . ?
H02V C31A H02W 108.0 . . ?
C26B C31B H01T 109.4 . . ?
C26B C31B H01U 109.4 . . ?
C30B C31B C26B 111.09(13) . . ?
C30B C31B H01T 109.4 . . ?
C30B C31B H01U 109.4 . . ?
H01T C31B H01U 108.0 . . ?
C26D C31D H02D 109.5 . . ?
C26D C31D H02E 109.5 . . ?
C30D C31D C26D 110.64(14) . . ?
C30D C31D H02D 109.5 . . ?
C30D C31D H02E 109.5 . . ?
H02D C31D H02E 108.1 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.498
_oxdiff_exptl_absorpt_empirical_full_min 0.877
####################################################################### 
# 
# 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_9aAuOTf
_database_code_depnum_ccdc_archive 'CCDC 1950485'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Au2 N2 P6, 2(C F3 O3 S)'
_chemical_formula_sum            'C60 H96 Au2 F6 N2 O6 P6 S2'
_chemical_formula_weight         1699.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Au Au -4.4197 7.2980 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.8614(6)
_cell_length_b                   16.4069(4)
_cell_length_c                   26.8718(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.147(3)
_cell_angle_gamma                90
_cell_volume                     8724.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14691
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      75.6370
_cell_measurement_theta_min      3.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.144
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 -1 0.1044
-5 -1 0 0.0777
1 -1 -6 0.1153
-1 1 6 0.1153
1 1 4 0.1125
-1 -1 -4 0.1125
-2 5 1 0.1059
2 -3 3 0.1030
1 -5 -4 0.1611
-5 0 7 0.1435
5 0 -7 0.1435
-4 0 -1 0.0993
-4 -5 2 0.1161
3 5 0 0.1090
-1 0 -4 0.1066
5 -1 -1 0.0991

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.192
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9962 1.0037 -0.9997 0.0533 -0.3170 0.1994
-4.9964 -1.0031 0.0001 -0.0334 0.3037 -0.2580
1.0005 -0.9971 -5.9993 0.0189 -0.1469 -0.3347
-1.0005 0.9971 5.9993 -0.0189 0.1469 0.3347
0.9984 0.9991 3.9995 -0.0015 -0.0033 0.3092
-0.9984 -0.9991 -3.9995 0.0015 0.0033 -0.3092
-2.0089 5.0036 1.0059 0.4490 0.1640 0.1103
2.0057 -3.0039 2.9950 -0.3500 -0.1000 0.1816
1.0087 -5.0023 -4.0046 -0.3781 -0.1420 -0.3322
-4.9971 -0.0062 6.9988 -0.0834 0.4021 0.1812
4.9971 0.0062 -6.9988 0.0834 -0.4021 -0.1812
-3.9988 -0.0011 -0.9987 0.0646 0.2340 -0.2421
-3.9886 -5.0079 1.9945 -0.4416 0.2467 -0.2096
2.9893 5.0063 0.0050 0.4130 -0.1584 0.2810
-1.0004 0.0019 -3.9984 0.0908 0.0087 -0.2805
5.0001 -0.9983 -1.0020 -0.1253 -0.3278 0.1420

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.773
_diffrn_reflns_theta_min         3.478
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  32.00   0.50    1.00    --  -38.50  38.00  30.00   96
  2  ω     17.00 105.00   0.50    1.00    --   42.50  57.00  90.00  176
  3  ω     96.00 131.00   0.50    4.00    --  111.00 125.00  60.00   70
  4  ω    118.00 169.00   0.50    4.00    --  111.00 125.00  90.00  102
  5  ω     95.00 173.00   0.50    4.00    --  111.00 125.00 120.00  156
  6  ω    142.00 178.00   0.50    4.00    --  111.00  30.00-120.00   72
  7  ω     94.00 144.00   0.50    4.00    --  111.00 125.00-180.00  100
  8  ω     59.00 129.00   0.50    4.00    --  111.00 -45.00 120.00  140
  9  ω     59.00 100.00   0.50    4.00    --  111.00-100.00 131.00   82
 10  ω     40.00  73.00   0.50    4.00    --  111.00-125.00 150.00   66
 11  ω     41.00  90.00   0.50    4.00    --  111.00 -94.00  90.00   98
 12  ω     38.00 109.00   0.50    4.00    --  111.00 -94.00  60.00  142
 13  ω     42.00 115.00   0.50    4.00    --  111.00-125.00 -60.00  146
 14  ω     62.00 106.00   0.50    4.00    --  111.00 -94.00-180.00   88
 15  ω    -30.00  63.00   0.50    1.00    --   42.50 -38.00-180.00  186
 16  ω    -91.00 -47.00   0.50    1.00    --  -38.50 125.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112294000
_diffrn_orient_matrix_UB_12      0.0892242000
_diffrn_orient_matrix_UB_13      -0.0198538000
_diffrn_orient_matrix_UB_21      -0.0618392000
_diffrn_orient_matrix_UB_22      0.0052773000
_diffrn_orient_matrix_UB_23      0.0133001000
_diffrn_orient_matrix_UB_31      0.0458901000
_diffrn_orient_matrix_UB_32      0.0286788000
_diffrn_orient_matrix_UB_33      0.0586794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8619
_reflns_number_total             9046
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+37.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C18(H18), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.55546(2) 0.65547(2) 0.30386(2) 0.02581(6) Uani 1 1 d . . . . .
P1 P 0.49485(4) 0.62692(6) 0.35398(3) 0.02544(18) Uani 1 1 d . . . . .
P2 P 0.38234(4) 0.61955(6) 0.30700(3) 0.02682(19) Uani 1 1 d . . . . .
P3 P 0.37191(4) 0.69304(6) 0.23479(3) 0.02442(18) Uani 1 1 d . . . . .
N1 N 0.40991(17) 0.5083(2) 0.24174(13) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.51680(17) 0.5241(3) 0.38383(14) 0.0278(7) Uani 1 1 d . . . . .
H1 H 0.5021 0.4856 0.3530 0.033 Uiso 1 1 calc R . . . .
C2 C 0.48211(18) 0.4984(3) 0.42051(14) 0.0312(8) Uani 1 1 d . . . . .
H2A H 0.4977 0.5325 0.4530 0.037 Uiso 1 1 calc R . . . .
H2B H 0.4336 0.5050 0.4007 0.037 Uiso 1 1 calc R . . . .
C3 C 0.49883(19) 0.4095(3) 0.43725(15) 0.0340(8) Uani 1 1 d . . . . .
H3A H 0.4811 0.3754 0.4047 0.041 Uiso 1 1 calc R . . . .
H3B H 0.4773 0.3933 0.4607 0.041 Uiso 1 1 calc R . . . .
C4 C 0.57527(19) 0.3965(3) 0.46793(15) 0.0334(8) Uani 1 1 d . . . . .
H4A H 0.5921 0.4252 0.5028 0.040 Uiso 1 1 calc R . . . .
H4B H 0.5846 0.3389 0.4756 0.040 Uiso 1 1 calc R . . . .
C5 C 0.61216(19) 0.4272(3) 0.43440(16) 0.0347(8) Uani 1 1 d . . . . .
H5A H 0.6605 0.4235 0.4566 0.042 Uiso 1 1 calc R . . . .
H5B H 0.6009 0.3925 0.4025 0.042 Uiso 1 1 calc R . . . .
C6 C 0.59387(18) 0.5147(3) 0.41549(15) 0.0323(8) Uani 1 1 d . . . . .
H6A H 0.6154 0.5302 0.3920 0.039 Uiso 1 1 calc R . . . .
H6B H 0.6103 0.5506 0.4472 0.039 Uiso 1 1 calc R . . . .
C7 C 0.51338(18) 0.6994(3) 0.41177(14) 0.0292(8) Uani 1 1 d . . . . .
H7 H 0.5450 0.6717 0.4451 0.035 Uiso 1 1 calc R . . . .
C8 C 0.45159(19) 0.7229(3) 0.42208(15) 0.0332(8) Uani 1 1 d . . . . .
H8A H 0.4179 0.7489 0.3895 0.040 Uiso 1 1 calc R . . . .
H8B H 0.4316 0.6742 0.4294 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4723(2) 0.7812(3) 0.47105(16) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.4325 0.7970 0.4761 0.046 Uiso 1 1 calc R . . . .
H9B H 0.5029 0.7534 0.5042 0.046 Uiso 1 1 calc R . . . .
C10 C 0.5066(2) 0.8570(3) 0.46228(17) 0.0397(9) Uani 1 1 d . . . . .
H10A H 0.4751 0.8868 0.4305 0.048 Uiso 1 1 calc R . . . .
H10B H 0.5200 0.8923 0.4941 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5683(2) 0.8335(3) 0.45336(17) 0.0383(9) Uani 1 1 d . . . . .
H11A H 0.6013 0.8081 0.4864 0.046 Uiso 1 1 calc R . . . .
H11B H 0.5885 0.8822 0.4464 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5501(2) 0.7745(3) 0.40481(15) 0.0358(9) Uani 1 1 d . . . . .
H12A H 0.5215 0.8022 0.3710 0.043 Uiso 1 1 calc R . . . .
H12B H 0.5910 0.7577 0.4020 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4085(2) 0.4337(3) 0.22149(17) 0.0402(9) Uani 1 1 d . . . . .
H13 H 0.4286 0.4262 0.1974 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3792(3) 0.3672(3) 0.2341(2) 0.0473(11) Uani 1 1 d . . . . .
H14 H 0.3795 0.3161 0.2192 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3489(2) 0.3791(3) 0.2700(2) 0.0475(11) Uani 1 1 d . . . . .
H15 H 0.3291 0.3357 0.2800 0.057 Uiso 1 1 calc R . . . .
C16 C 0.34867(19) 0.4562(3) 0.29070(17) 0.0377(9) Uani 1 1 d . . . . .
H16 H 0.3281 0.4658 0.3141 0.045 Uiso 1 1 calc R . . . .
C17 C 0.37973(18) 0.5186(3) 0.27578(14) 0.0302(8) Uani 1 1 d . . . . .
C18 C 0.28209(18) 0.6848(3) 0.18509(13) 0.0284(7) Uani 1 1 d . . . . .
H18 H 0.2688 0.7386 0.1680 0.034 Uiso 1 1 calc R . . . .
C19 C 0.27282(19) 0.6247(3) 0.13837(15) 0.0327(8) Uani 1 1 d . . . . .
H19A H 0.3040 0.6383 0.1225 0.039 Uiso 1 1 calc R . . . .
H19B H 0.2827 0.5698 0.1529 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1997(2) 0.6293(3) 0.09378(15) 0.0360(9) Uani 1 1 d . . . . .
H20A H 0.1913 0.6832 0.0773 0.043 Uiso 1 1 calc R . . . .
H20B H 0.1937 0.5900 0.0651 0.043 Uiso 1 1 calc R . . . .
C21 C 0.14919(19) 0.6120(3) 0.11761(16) 0.0384(9) Uani 1 1 d . . . . .
H21A H 0.1541 0.5559 0.1302 0.046 Uiso 1 1 calc R . . . .
H21B H 0.1037 0.6187 0.0891 0.046 Uiso 1 1 calc R . . . .
C22 C 0.15957(19) 0.6687(3) 0.16536(16) 0.0368(9) Uani 1 1 d . . . . .
H22A H 0.1285 0.6540 0.1810 0.044 Uiso 1 1 calc R . . . .
H22B H 0.1498 0.7243 0.1520 0.044 Uiso 1 1 calc R . . . .
C23 C 0.23252(18) 0.6634(3) 0.21002(15) 0.0298(8) Uani 1 1 d . . . . .
H23A H 0.2385 0.7010 0.2396 0.036 Uiso 1 1 calc R . . . .
H23B H 0.2415 0.6087 0.2251 0.036 Uiso 1 1 calc R . . . .
C24 C 0.38572(18) 0.7984(3) 0.26099(14) 0.0305(8) Uani 1 1 d . . . . .
H24 H 0.4277 0.7988 0.2949 0.037 Uiso 1 1 calc R . . . .
C25 C 0.3294(2) 0.8310(3) 0.27541(16) 0.0342(9) Uani 1 1 d . . . . .
H25A H 0.2867 0.8293 0.2430 0.041 Uiso 1 1 calc R . . . .
H25B H 0.3256 0.7965 0.3033 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3442(2) 0.9182(3) 0.29659(18) 0.0426(10) Uani 1 1 d . . . . .
H26A H 0.3847 0.9190 0.3309 0.051 Uiso 1 1 calc R . . . .
H26B H 0.3070 0.9383 0.3038 0.051 Uiso 1 1 calc R . . . .
C27 C 0.3540(2) 0.9739(3) 0.2549(2) 0.0477(11) Uani 1 1 d . . . . .
H27A H 0.3654 1.0284 0.2701 0.057 Uiso 1 1 calc R . . . .
H27B H 0.3121 0.9771 0.2217 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4104(2) 0.9415(3) 0.2407(2) 0.0449(10) Uani 1 1 d . . . . .
H28A H 0.4143 0.9761 0.2130 0.054 Uiso 1 1 calc R . . . .
H28B H 0.4530 0.9433 0.2732 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3964(2) 0.8548(3) 0.21954(17) 0.0341(8) Uani 1 1 d . . . . .
H29A H 0.4340 0.8350 0.2129 0.041 Uiso 1 1 calc R . . . .
H29B H 0.3563 0.8538 0.1849 0.041 Uiso 1 1 calc R . . . .
S1 S 0.31329(5) 0.38998(7) 0.42242(4) 0.0348(2) Uani 1 1 d . . . . .
F1 F 0.26158(17) 0.3995(4) 0.49437(13) 0.0960(17) Uani 1 1 d . . . . .
F2 F 0.21850(14) 0.3054(2) 0.43409(12) 0.0596(8) Uani 1 1 d . . . . .
F3 F 0.19164(15) 0.4311(2) 0.41177(15) 0.0657(9) Uani 1 1 d . . . . .
O1 O 0.28278(15) 0.3650(2) 0.36574(11) 0.0402(7) Uani 1 1 d . . . . .
O2 O 0.33083(18) 0.4743(2) 0.43082(17) 0.0587(10) Uani 1 1 d . . . . .
O3 O 0.36238(17) 0.3357(3) 0.45967(15) 0.0586(11) Uani 1 1 d . . . . .
C30 C 0.2425(2) 0.3812(4) 0.44209(19) 0.0538(14) 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
Au1 Au1 2.8800(3) 2_655 ?
Au1 P1 2.3033(8) . ?
Au1 P3 2.3198(8) 2_655 ?
P1 P2 2.2404(12) . ?
P1 C1 1.842(4) . ?
P1 C7 1.859(4) . ?
P2 P3 2.2124(12) . ?
P2 C17 1.846(4) . ?
P3 Au1 2.3200(8) 2_655 ?
P3 C18 1.852(4) . ?
P3 C24 1.842(4) . ?
N1 C13 1.334(6) . ?
N1 C17 1.347(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.536(5) . ?
C1 C6 1.539(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.524(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.532(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.528(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.539(5) . ?
C7 C12 1.524(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.522(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.540(5) . ?
C18 C23 1.537(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.539(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.522(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.538(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.535(5) . ?
C24 C29 1.540(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.530(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.533(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.513(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
S1 O1 1.439(3) . ?
S1 O2 1.427(4) . ?
S1 O3 1.426(4) . ?
S1 C30 1.840(5) . ?
F1 C30 1.319(5) . ?
F2 C30 1.331(7) . ?
F3 C30 1.342(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Au1 98.04(2) . 2_655 ?
P1 Au1 P3 171.52(3) . 2_655 ?
P3 Au1 Au1 89.66(2) 2_655 2_655 ?
P2 P1 Au1 116.62(4) . . ?
C1 P1 Au1 109.44(12) . . ?
C1 P1 P2 102.50(12) . . ?
C1 P1 C7 107.36(17) . . ?
C7 P1 Au1 112.51(12) . . ?
C7 P1 P2 107.61(12) . . ?
P3 P2 P1 98.29(5) . . ?
C17 P2 P1 96.83(12) . . ?
C17 P2 P3 96.81(12) . . ?
P2 P3 Au1 114.38(5) . 2_655 ?
C18 P3 Au1 112.05(12) . 2_655 ?
C18 P3 P2 105.97(12) . . ?
C24 P3 Au1 112.84(12) . 2_655 ?
C24 P3 P2 103.71(12) . . ?
C24 P3 C18 107.20(18) . . ?
C13 N1 C17 117.4(4) . . ?
P1 C1 H1 106.9 . . ?
C2 C1 P1 115.0(3) . . ?
C2 C1 H1 106.9 . . ?
C2 C1 C6 109.9(3) . . ?
C6 C1 P1 110.7(3) . . ?
C6 C1 H1 106.9 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.2(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.3(3) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 106.5 . . ?
C8 C7 P1 114.5(3) . . ?
C8 C7 H7 106.5 . . ?
C12 C7 P1 110.7(2) . . ?
C12 C7 H7 106.5 . . ?
C12 C7 C8 111.6(4) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.5(3) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.3(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.2(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.6(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 C11 111.4(3) . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.9(4) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.7(5) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.8 . . ?
N1 C17 P2 119.5(3) . . ?
N1 C17 C16 123.2(4) . . ?
C16 C17 P2 117.3(3) . . ?
P3 C18 H18 106.5 . . ?
C19 C18 P3 111.5(3) . . ?
C19 C18 H18 106.5 . . ?
C23 C18 P3 115.5(2) . . ?
C23 C18 H18 106.5 . . ?
C23 C18 C19 109.7(3) . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 109.7(3) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.3(3) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.5(4) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.9(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C18 C23 C22 109.6(3) . . ?
C18 C23 H23A 109.7 . . ?
C18 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
P3 C24 H24 107.3 . . ?
C25 C24 P3 113.9(3) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C29 110.9(3) . . ?
C29 C24 P3 109.8(3) . . ?
C29 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 110.9(4) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.2(4) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.6(4) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.4(4) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C24 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 C24 111.2(4) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O1 S1 C30 102.34(19) . . ?
O2 S1 O1 114.6(2) . . ?
O2 S1 C30 103.4(3) . . ?
O3 S1 O1 116.0(2) . . ?
O3 S1 O2 115.0(3) . . ?
O3 S1 C30 102.9(3) . . ?
F1 C30 S1 111.4(3) . . ?
F1 C30 F2 108.0(5) . . ?
F1 C30 F3 108.2(5) . . ?
F2 C30 S1 110.4(4) . . ?
F2 C30 F3 107.7(4) . . ?
F3 C30 S1 111.1(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
Au1 P1 C1 C2 177.5(2) . . . . ?
Au1 P1 C1 C6 52.2(3) . . . . ?
Au1 P1 C7 C8 142.0(3) . . . . ?
Au1 P1 C7 C12 14.8(3) . . . . ?
Au1 P3 C18 C19 22.8(3) 2_655 . . . ?
Au1 P3 C18 C23 148.9(3) 2_655 . . . ?
Au1 P3 C24 C25 167.7(2) 2_655 . . . ?
Au1 P3 C24 C29 42.7(3) 2_655 . . . ?
P1 P2 C17 N1 -61.9(3) . . . . ?
P1 P2 C17 C16 115.5(3) . . . . ?
P1 C1 C2 C3 174.0(2) . . . . ?
P1 C1 C6 C5 -173.5(3) . . . . ?
P1 C7 C8 C9 178.8(3) . . . . ?
P1 C7 C12 C11 -177.8(3) . . . . ?
P2 P1 C1 C2 -58.1(3) . . . . ?
P2 P1 C1 C6 176.6(2) . . . . ?
P2 P1 C7 C8 12.2(3) . . . . ?
P2 P1 C7 C12 -115.0(2) . . . . ?
P2 P3 C18 C19 -102.6(3) . . . . ?
P2 P3 C18 C23 23.5(3) . . . . ?
P2 P3 C24 C25 -68.0(3) . . . . ?
P2 P3 C24 C29 167.0(2) . . . . ?
P3 P2 C17 N1 37.3(3) . . . . ?
P3 P2 C17 C16 -145.3(3) . . . . ?
P3 C18 C19 C20 -171.6(3) . . . . ?
P3 C18 C23 C22 173.3(3) . . . . ?
P3 C24 C25 C26 -179.9(3) . . . . ?
P3 C24 C29 C28 -178.0(3) . . . . ?
N1 C13 C14 C15 0.3(7) . . . . ?
C1 P1 C7 C8 -97.5(3) . . . . ?
C1 P1 C7 C12 135.3(3) . . . . ?
C1 C2 C3 C4 58.6(4) . . . . ?
C2 C1 C6 C5 58.3(4) . . . . ?
C2 C3 C4 C5 -54.7(5) . . . . ?
C3 C4 C5 C6 52.7(5) . . . . ?
C4 C5 C6 C1 -54.6(4) . . . . ?
C6 C1 C2 C3 -60.2(4) . . . . ?
C7 P1 C1 C2 55.1(3) . . . . ?
C7 P1 C1 C6 -70.2(3) . . . . ?
C7 C8 C9 C10 56.8(5) . . . . ?
C8 C7 C12 C11 53.5(4) . . . . ?
C8 C9 C10 C11 -58.1(5) . . . . ?
C9 C10 C11 C12 56.7(5) . . . . ?
C10 C11 C12 C7 -54.8(5) . . . . ?
C12 C7 C8 C9 -54.4(4) . . . . ?
C13 N1 C17 P2 178.0(3) . . . . ?
C13 N1 C17 C16 0.7(6) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 P2 -176.9(3) . . . . ?
C15 C16 C17 N1 0.5(6) . . . . ?
C17 N1 C13 C14 -1.1(6) . . . . ?
C18 P3 C24 C25 43.8(3) . . . . ?
C18 P3 C24 C29 -81.2(3) . . . . ?
C18 C19 C20 C21 -56.9(5) . . . . ?
C19 C18 C23 C22 -59.7(4) . . . . ?
C19 C20 C21 C22 55.4(5) . . . . ?
C20 C21 C22 C23 -55.7(5) . . . . ?
C21 C22 C23 C18 57.9(5) . . . . ?
C23 C18 C19 C20 59.2(4) . . . . ?
C24 P3 C18 C19 147.2(3) . . . . ?
C24 P3 C18 C23 -86.8(3) . . . . ?
C24 C25 C26 C27 56.4(5) . . . . ?
C25 C24 C29 C28 55.3(4) . . . . ?
C25 C26 C27 C28 -56.5(5) . . . . ?
C26 C27 C28 C29 56.3(5) . . . . ?
C27 C28 C29 C24 -55.8(5) . . . . ?
C29 C24 C25 C26 -55.5(4) . . . . ?
O1 S1 C30 F1 178.0(5) . . . . ?
O1 S1 C30 F2 58.0(4) . . . . ?
O1 S1 C30 F3 -61.3(4) . . . . ?
O2 S1 C30 F1 -62.7(6) . . . . ?
O2 S1 C30 F2 177.4(3) . . . . ?
O2 S1 C30 F3 58.0(4) . . . . ?
O3 S1 C30 F1 57.3(6) . . . . ?
O3 S1 C30 F2 -62.6(4) . . . . ?
O3 S1 C30 F3 178.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
