# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jjw1901
_database_code_depnum_ccdc_archive 'CCDC 2501246'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 N4 O3 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C35 H54 F6 N4 O9 P2 S2'
_chemical_formula_weight         914.88
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H54F6N4O9P2S2
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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.49620(10)
_cell_length_b                   16.7168(2)
_cell_length_c                   14.43090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0260(10)
_cell_angle_gamma                90
_cell_volume                     2532.09(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8970
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      75.3750
_cell_measurement_theta_min      2.6330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 9 0.0960
-7 3 1 0.1128
1 2 -9 0.0725
6 -4 4 0.1426
0 -11 1 0.0696
2 0 -9 0.0918
0 11 -1 0.0166
-1 5 4 0.0723

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.089
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
-0.7510 -1.7906 9.1798 0.1590 -0.0578 0.9856
-6.5522 2.6700 1.1702 -0.8832 0.3114 0.3506
0.6150 1.8539 -9.1894 -0.1783 0.0647 -0.9818
5.7552 -3.5094 3.9949 0.9203 -0.3254 0.2170
-0.2162 -10.7648 1.1280 -0.0242 -0.9713 0.2367
1.8436 -0.1622 -9.0176 -0.0050 -0.1282 -0.9917
0.1622 10.8001 -0.8641 0.0245 0.9778 -0.2080
-1.0011 5.0001 3.9967 -0.0114 0.5094 0.3951

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25804
_diffrn_reflns_point_group_measured_fraction_full 0.728
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.103
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(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   -111.00 -26.00   0.50    0.50    --  -38.50 -38.00 -90.00  170
  2  ω    -82.00 -14.00   0.50    0.50    --  -38.50 125.00  60.00  136
  3  ω    -38.00  -6.00   0.50    0.50    --  -38.50 125.00 120.00   64
  4  ω    -75.00  39.00   0.50    0.50    --  -38.50  19.00  90.00  228
  5  ω     54.00  90.00   0.50    0.50    --   42.75-125.00   0.00   72
  6  ω     27.00  68.00   0.50    0.50    --   42.75-125.00-120.00   82
  7  ω     47.00 114.00   0.50    2.00    --  111.00 -30.00  90.00  134
  8  ω     42.00  93.00   0.50    2.00    --  111.00-125.00  30.00  102
  9  ω     46.00  87.00   0.50    2.00    --  111.00 -45.00-180.00   82
 10  ω     68.00  95.00   0.50    2.00    --  111.00 -94.00-180.00   54
 11  ω     98.00 143.00   0.50    2.00    --  111.00 125.00  90.00   90
 12  ω     86.00 112.00   0.50    2.00    --  111.00-125.00-150.00   52
 13  ω     47.00  89.00   0.50    2.00    --  111.00 -94.00  30.00   84
 14  ω     32.00 121.00   0.50    2.00    --  111.00 -15.00 150.00  178
 15  ω     98.00 177.00   0.50    2.00    --  111.00 125.00  30.00  158
 16  ω     56.00 135.00   0.50    2.00    --  111.00 -30.00   0.00  158
 17  ω     63.00  90.00   0.50    2.00    --  111.00-125.00 120.00   54
 18  ω     81.00 107.00   0.50    2.00    --  111.00 -94.00-120.00   52
 19  ω     45.00 137.00   0.50    2.00    --  111.00 -61.00  90.00  184
 20  ω     53.00 107.00   0.50    2.00    --  111.00 -94.00 -60.00  108
 21  ω     87.00 172.00   0.50    2.00    --  111.00  30.00 -30.00  170
 22  ω     63.00 107.00   0.50    2.00    --  111.00 -94.00   0.00   88
 23  ω     71.00 133.00   0.50    2.00    --  111.00  15.00  90.00  124
 24  ω    153.00 178.00   0.50    2.00    --  111.00  15.00  90.00   50
 25  ω    122.00 173.00   0.50    2.00    --  111.00  77.00 150.00  102
 26  ω     57.00  84.00   0.50    2.00    --  111.00-125.00   0.00   54
 27  ω     36.00 107.00   0.50    2.00    --  111.00 -94.00  60.00  142
 28  ω     87.00 112.00   0.50    2.00    --  111.00-125.00-180.00   50
 29  ω     75.00 110.00   0.50    2.00    --  111.00-125.00 -90.00   70
 30  ω     57.00 107.00   0.50    2.00    --  111.00 -94.00 120.00  100
;
_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      0.1410594000
_diffrn_orient_matrix_UB_12      0.0024943000
_diffrn_orient_matrix_UB_13      0.0293516000
_diffrn_orient_matrix_UB_21      -0.0082830000
_diffrn_orient_matrix_UB_22      0.0915321000
_diffrn_orient_matrix_UB_23      0.0108755000
_diffrn_orient_matrix_UB_31      -0.0395545000
_diffrn_orient_matrix_UB_32      -0.0105011000
_diffrn_orient_matrix_UB_33      0.1020797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.429
_reflns_Friedel_fraction_full    0.456
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                6766
_reflns_number_total             7580
_reflns_odcompleteness_completeness 99.89
_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.
 
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0470
_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)+(0.0972P)²+0.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(3)
 0.04(3)
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, All C(H,H,H,H,H,H) groups
3. Restrained distances
 P2B-H2B = P2A-H2A
 1.414 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C35A \\sim F6A \\sim F4A \\sim F5A \\sim S2A \\sim O8A \\sim O9A \\sim O7A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O3A \\sim C33A \\sim C32A \\sim C33B \\sim C32B \\sim O3B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C35A, F6A, F4A, F5A, S2A, O8A, O9A, O7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H2A)=1-FVAR(1)
 Sof(H2B)=FVAR(1)
 Fixed Sof: P1A(0.5) P2A(0.5) C30A(0.5) C24A(0.5) C25A(0.5) H25A(0.5)
 C26A(0.5) H26A(0.5) C27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5) O2A(0.5)
 O1A(0.5) C23A(0.5) H23A(0.5) P1B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) C25B(0.5)
 H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5) C28B(0.5) H28B(0.5) C29B(0.5)
 H29B(0.5) C30B(0.5) O2B(0.5) O1B(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5) P2B(0.5) C35A(0.5) F6A(0.5) F4A(0.5) F5A(0.5) S2A(0.5)
 O8A(0.5) O9A(0.5) O7A(0.5) F4B(0.5) C35B(0.5) F6B(0.5) F5B(0.5) S2B(0.5)
 O9B(0.5) O7B(0.5) O8B(0.5) O3A(0.5) C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 C32A(0.5) H32A(0.5) H32B(0.5) C33B(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 C32B(0.5) H32C(0.5) H32D(0.5) O3B(0.5)
7.a Ternary CH refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C20(H20), C23A(H23A), C23B(H23B)
7.b Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C32B(H32C,H32D)
7.c Aromatic/amide H refined with riding coordinates:
 C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A), C25B(H25B), C26B(H26B),
 C28B(H28B), C29B(H29B)
7.d Fitted hexagon refined as free rotating group:
 C24A(C25A,C26A,C27A,C28A,C29A)
7.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C21(H21A,H21B,
 H21C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C7(H7A,H7B,
 H7C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C5(H5A,
 H5B,H5C), C31(H31A,H31B,H31C), C31(H31D,H31E,H31F), C33A(H33A,H33B,H33C),
 C33B(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.01080(11) 0.39691(5) 0.60213(8) 0.0645(2) Uani 1 1 d . . . . .
P1A P 0.4701(4) 0.3230(6) 0.6997(5) 0.0571(10) Uani 0.5 1 d . . P A 1
P2A P 0.4636(2) 0.27184(18) 0.50662(18) 0.0500(6) Uani 0.5 1 d D . P A 1
N2 N 0.5930(3) 0.1650(2) 0.6972(2) 0.0598(7) Uani 1 1 d . . . . .
N1 N 0.3865(3) 0.1650(2) 0.6975(2) 0.0595(7) Uani 1 1 d . . . . .
N4 N 0.3861(2) 0.32404(17) 0.33687(19) 0.0501(6) Uani 1 1 d . . . . .
N3 N 0.5931(2) 0.32403(18) 0.33690(18) 0.0500(5) Uani 1 1 d . . . . .
C1 C 0.4896(3) 0.2135(2) 0.6971(2) 0.0543(7) Uani 1 1 d . . . . .
O5 O 0.1025(4) 0.3533(4) 0.5870(4) 0.1145(16) Uani 1 1 d . . . . .
C12 C 0.4892(3) 0.31412(19) 0.3910(2) 0.0475(6) Uani 1 1 d . . . . .
C30A C 0.4243(8) 0.6799(6) 0.5080(5) 0.0591(16) Uani 0.5 1 d . . P A 1
O4 O -0.1235(4) 0.3529(4) 0.5869(4) 0.1132(15) Uani 1 1 d . . . . .
C3 C 0.5545(4) 0.0864(3) 0.6984(3) 0.0676(9) Uani 1 1 d . . . . .
F1 F -0.0101(6) 0.3469(2) 0.7738(3) 0.1319(16) Uani 1 1 d . . . . .
C9 C 0.7268(3) 0.1949(3) 0.6957(3) 0.0712(10) Uani 1 1 d . . . . .
H9 H 0.722402 0.253837 0.684106 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4245(4) 0.0866(3) 0.6979(3) 0.0663(9) Uani 1 1 d . . . . .
C15 C 0.7253(3) 0.3209(3) 0.3731(3) 0.0681(9) Uani 1 1 d . . . . .
H15 H 0.718501 0.315947 0.441977 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2534(4) 0.1953(3) 0.6955(3) 0.0726(10) Uani 1 1 d . . . . .
H4 H 0.257980 0.254164 0.683949 0.087 Uiso 1 1 calc R U . . .
C24A C 0.5117(9) 0.4348(4) 0.5615(7) 0.046(3) Uani 0.5 1 d G . P A 1
C25A C 0.6105(5) 0.4897(6) 0.5529(6) 0.055(3) Uani 0.5 1 d G . P A 1
H25A H 0.696248 0.472756 0.560691 0.066 Uiso 0.5 1 calc R U P A 1
C26A C 0.5838(10) 0.5693(5) 0.5330(5) 0.058(3) Uani 0.5 1 d G . P A 1
H26A H 0.651348 0.606769 0.527111 0.070 Uiso 0.5 1 calc R U P A 1
C27A C 0.4584(12) 0.5940(4) 0.5216(5) 0.057(2) Uani 0.5 1 d G . P A 1
C28A C 0.3596(7) 0.5391(7) 0.5301(6) 0.057(3) Uani 0.5 1 d G . P A 1
H28A H 0.273813 0.556033 0.522326 0.068 Uiso 0.5 1 calc R U P A 1
C29A C 0.3862(7) 0.4595(6) 0.5501(7) 0.057(3) Uani 0.5 1 d G . P A 1
H29A H 0.318711 0.422019 0.555907 0.068 Uiso 0.5 1 calc R U P A 1
C20 C 0.2542(3) 0.3211(3) 0.3729(3) 0.0704(10) Uani 1 1 d . . . . .
H20 H 0.260942 0.316121 0.441808 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4243(3) 0.3394(2) 0.2471(2) 0.0538(7) Uani 1 1 d . . . . .
C13 C 0.5546(3) 0.3394(2) 0.2469(2) 0.0544(7) Uani 1 1 d . . . . .
O6 O -0.0106(7) 0.4738(2) 0.5631(3) 0.1211(17) Uani 1 1 d . . . . .
C18 C 0.6407(5) 0.3524(4) 0.1662(3) 0.0802(12) Uani 1 1 d . . . . .
H18A H 0.696131 0.398310 0.178460 0.120 Uiso 1 1 calc R U . . .
H18B H 0.589535 0.362763 0.110667 0.120 Uiso 1 1 calc R U . . .
H18C H 0.692892 0.304506 0.156443 0.120 Uiso 1 1 calc R U . . .
C19 C 0.3381(5) 0.3522(3) 0.1663(3) 0.0787(12) Uani 1 1 d . . . . .
H19A H 0.279375 0.306918 0.160855 0.118 Uiso 1 1 calc R U . . .
H19B H 0.389006 0.356575 0.109601 0.118 Uiso 1 1 calc R U . . .
H19C H 0.289401 0.401621 0.175344 0.118 Uiso 1 1 calc R U . . .
C6 C 0.1901(6) 0.1838(4) 0.7897(5) 0.1001(19) Uani 1 1 d . . . . .
H6A H 0.180802 0.126470 0.802453 0.150 Uiso 1 1 calc R U . . .
H6B H 0.105898 0.209083 0.789335 0.150 Uiso 1 1 calc R U . . .
H6C H 0.242960 0.208345 0.837949 0.150 Uiso 1 1 calc R U . . .
C21 C 0.1834(5) 0.3992(4) 0.3536(4) 0.0917(15) Uani 1 1 d . . . . .
H21A H 0.241997 0.444353 0.361362 0.138 Uiso 1 1 calc R U . . .
H21B H 0.112313 0.404640 0.397158 0.138 Uiso 1 1 calc R U . . .
H21C H 0.150641 0.398648 0.290061 0.138 Uiso 1 1 calc R U . . .
C11 C 0.7887(5) 0.1837(4) 0.7900(5) 0.1002(18) Uani 1 1 d . . . . .
H11A H 0.734616 0.207684 0.837842 0.150 Uiso 1 1 calc R U . . .
H11B H 0.872331 0.209750 0.790357 0.150 Uiso 1 1 calc R U . . .
H11C H 0.799045 0.126463 0.802513 0.150 Uiso 1 1 calc R U . . .
C17 C 0.7956(5) 0.3989(4) 0.3539(4) 0.0898(14) Uani 1 1 d . . . . .
H17A H 0.835102 0.396442 0.292476 0.135 Uiso 1 1 calc R U . . .
H17B H 0.861665 0.406908 0.401010 0.135 Uiso 1 1 calc R U . . .
H17C H 0.735144 0.443561 0.355948 0.135 Uiso 1 1 calc R U . . .
F3 F -0.1070(11) 0.4555(4) 0.7533(4) 0.206(4) Uani 1 1 d . . . . .
F2 F 0.0855(11) 0.4557(4) 0.7532(4) 0.207(4) Uani 1 1 d . . . . .
O2A O 0.5245(12) 0.7270(7) 0.5199(8) 0.086(2) Uani 0.5 1 d . . P A 1
C8 C 0.6400(5) 0.0151(3) 0.6961(5) 0.0935(15) Uani 1 1 d . . . . .
H8A H 0.684038 0.012932 0.636347 0.140 Uiso 1 1 calc R U . . .
H8B H 0.589246 -0.033535 0.704485 0.140 Uiso 1 1 calc R U . . .
H8C H 0.702832 0.019251 0.746160 0.140 Uiso 1 1 calc R U . . .
C34 C -0.0096(10) 0.4132(3) 0.7257(5) 0.116(2) Uani 1 1 d . . . . .
C7 C 0.3394(5) 0.0156(3) 0.6960(5) 0.0919(14) Uani 1 1 d . . . . .
H7A H 0.283665 0.016332 0.750448 0.138 Uiso 1 1 calc R U . . .
H7B H 0.391018 -0.033283 0.696651 0.138 Uiso 1 1 calc R U . . .
H7C H 0.287363 0.016768 0.639587 0.138 Uiso 1 1 calc R U . . .
C22 C 0.1862(5) 0.2461(4) 0.3388(5) 0.1005(17) Uani 1 1 d . . . . .
H22A H 0.160151 0.253531 0.274142 0.151 Uiso 1 1 calc R U . . .
H22B H 0.110697 0.236306 0.377111 0.151 Uiso 1 1 calc R U . . .
H22C H 0.243952 0.200186 0.343192 0.151 Uiso 1 1 calc R U . . .
C16 C 0.7934(5) 0.2455(4) 0.3390(5) 0.1001(17) Uani 1 1 d . . . . .
H16A H 0.738141 0.198905 0.348256 0.150 Uiso 1 1 calc R U . . .
H16B H 0.872661 0.238165 0.373925 0.150 Uiso 1 1 calc R U . . .
H16C H 0.813098 0.251027 0.272914 0.150 Uiso 1 1 calc R U . . .
C10 C 0.8021(5) 0.1580(4) 0.6143(5) 0.0965(18) Uani 1 1 d . . . . .
H10A H 0.828562 0.103548 0.630685 0.145 Uiso 1 1 calc R U . . .
H10B H 0.877678 0.190652 0.601705 0.145 Uiso 1 1 calc R U . . .
H10C H 0.748002 0.156295 0.559026 0.145 Uiso 1 1 calc R U . . .
C5 C 0.1779(5) 0.1582(4) 0.6144(4) 0.0974(18) Uani 1 1 d . . . . .
H5A H 0.230649 0.158421 0.558446 0.146 Uiso 1 1 calc R U . . .
H5B H 0.100502 0.189656 0.603435 0.146 Uiso 1 1 calc R U . . .
H5C H 0.154428 0.103081 0.629940 0.146 Uiso 1 1 calc R U . . .
O1A O 0.3178(6) 0.7026(4) 0.4867(6) 0.0851(18) Uani 0.5 1 d . . P A 1
C23A C 0.5429(6) 0.3484(5) 0.5865(5) 0.0549(14) Uani 0.5 1 d . . P A 1
H23A H 0.637163 0.340008 0.588351 0.066 Uiso 0.5 1 calc R U P A 1
P1B P 0.5099(4) 0.3239(6) 0.7006(5) 0.0571(10) Uani 0.5 1 d . . P A 2
C23B C 0.4353(6) 0.3483(4) 0.5870(4) 0.0501(13) Uani 0.5 1 d . . P A 2
H23B H 0.341181 0.339345 0.589309 0.060 Uiso 0.5 1 calc R U P A 2
C24B C 0.4646(12) 0.4342(7) 0.5626(9) 0.048(2) Uani 0.5 1 d . . P A 2
C25B C 0.5919(10) 0.4582(6) 0.5502(8) 0.051(2) Uani 0.5 1 d . . P A 2
H25B H 0.658938 0.420276 0.555558 0.061 Uiso 0.5 1 calc R U P A 2
C26B C 0.6192(10) 0.5374(8) 0.5301(7) 0.052(2) Uani 0.5 1 d . . P A 2
H26B H 0.705379 0.553239 0.522082 0.062 Uiso 0.5 1 calc R U P A 2
C27B C 0.5252(14) 0.5932(7) 0.5217(7) 0.056(2) Uani 0.5 1 d . . P A 2
C28B C 0.3966(15) 0.5700(9) 0.5338(9) 0.066(3) Uani 0.5 1 d . . P A 2
H28B H 0.330090 0.608248 0.528754 0.079 Uiso 0.5 1 calc R U P A 2
C29B C 0.3686(12) 0.4891(9) 0.5534(8) 0.057(3) Uani 0.5 1 d . . P A 2
H29B H 0.282483 0.472674 0.560211 0.068 Uiso 0.5 1 calc R U P A 2
C30B C 0.5563(8) 0.6789(6) 0.5082(5) 0.0601(16) Uani 0.5 1 d . . P A 2
O2B O 0.4572(12) 0.7285(6) 0.5206(7) 0.081(2) Uani 0.5 1 d . . P A 2
O1B O 0.6609(6) 0.7023(4) 0.4863(6) 0.0818(17) Uani 0.5 1 d . . P A 2
C31 C 0.4896(7) 0.8123(3) 0.5102(5) 0.0906(14) Uani 1 1 d . . . . .
H31A H 0.446632 0.820623 0.450675 0.136 Uiso 0.5 1 calc R U P A 1
H31B H 0.566830 0.845215 0.512709 0.136 Uiso 0.5 1 calc R U P A 1
H31C H 0.432339 0.827647 0.560778 0.136 Uiso 0.5 1 calc R U P A 1
H31D H 0.512016 0.823139 0.445480 0.136 Uiso 0.5 1 calc R U P A 2
H31E H 0.562342 0.825122 0.550152 0.136 Uiso 0.5 1 calc R U P A 2
H31F H 0.416463 0.845349 0.527946 0.136 Uiso 0.5 1 calc R U P A 2
P2B P 0.5151(2) 0.27182(18) 0.50673(17) 0.0495(5) Uani 0.5 1 d D . P A 2
C35A C 0.476(3) 0.0878(17) 0.279(3) 0.097(5) Uani 0.5 1 d . U P B 1
F6A F 0.5168(18) 0.1548(7) 0.2641(15) 0.193(9) Uani 0.5 1 d . U P B 1
F4A F 0.3631(9) 0.0889(9) 0.2330(10) 0.138(4) Uani 0.5 1 d . U P B 1
F5A F 0.538(2) 0.0343(12) 0.2193(15) 0.211(9) Uani 0.5 1 d . U P B 1
S2A S 0.4798(10) 0.0579(5) 0.3834(9) 0.100(2) Uani 0.5 1 d . U P B 1
O8A O 0.6050(12) 0.0590(14) 0.4124(18) 0.204(10) Uani 0.5 1 d . U P B 1
O9A O 0.3916(17) 0.1060(9) 0.4260(13) 0.150(6) Uani 0.5 1 d . U P B 1
O7A O 0.4293(16) -0.0257(6) 0.3820(10) 0.131(4) Uani 0.5 1 d . U P B 1
F4B F 0.447(2) 0.0295(11) 0.2163(14) 0.202(10) Uani 0.5 1 d . . P C 2
C35B C 0.504(3) 0.0775(18) 0.270(3) 0.108(8) Uani 0.5 1 d . . P C 2
F6B F 0.452(2) 0.1507(10) 0.2595(16) 0.220(12) Uani 0.5 1 d . . P C 2
F5B F 0.6152(9) 0.0924(8) 0.2310(9) 0.135(4) Uani 0.5 1 d . . P C 2
S2B S 0.4990(9) 0.0453(6) 0.3907(8) 0.0900(18) Uani 0.5 1 d . . P C 2
O9B O 0.5868(16) 0.1074(9) 0.4251(12) 0.145(6) Uani 0.5 1 d . . P C 2
O7B O 0.3714(13) 0.0581(14) 0.4103(19) 0.206(11) Uani 0.5 1 d . . P C 2
O8B O 0.5502(16) -0.0266(6) 0.3836(10) 0.133(4) Uani 0.5 1 d . . P C 2
O3A O 0.3953(6) 0.3477(4) 0.7693(4) 0.0759(15) Uani 0.5 1 d . U P A 2
C33A C 0.507(2) 0.3560(14) 0.9188(11) 0.120(5) Uani 0.5 1 d . U P A 2
H33A H 0.586142 0.337755 0.889679 0.180 Uiso 0.5 1 calc R U P A 2
H33B H 0.458331 0.309642 0.940582 0.180 Uiso 0.5 1 calc R U P A 2
H33C H 0.527347 0.390718 0.971545 0.180 Uiso 0.5 1 calc R U P A 2
C32A C 0.4278(16) 0.4027(9) 0.8482(8) 0.103(3) Uani 0.5 1 d . U P A 2
H32A H 0.348794 0.422700 0.877642 0.124 Uiso 0.5 1 calc R U P A 2
H32B H 0.476859 0.449132 0.825096 0.124 Uiso 0.5 1 calc R U P A 2
C33B C 0.451(3) 0.3755(19) 0.9143(19) 0.147(6) Uani 0.5 1 d . U P A 1
H33D H 0.367532 0.385118 0.886367 0.221 Uiso 0.5 1 calc R U P A 1
H33E H 0.458120 0.405741 0.972338 0.221 Uiso 0.5 1 calc R U P A 1
H33F H 0.461259 0.318325 0.927189 0.221 Uiso 0.5 1 calc R U P A 1
C32B C 0.5528(16) 0.4021(9) 0.8492(9) 0.106(3) Uani 0.5 1 d . U P A 1
H32C H 0.631931 0.410118 0.885370 0.127 Uiso 0.5 1 calc R U P A 1
H32D H 0.527746 0.454793 0.823845 0.127 Uiso 0.5 1 calc R U P A 1
O3B O 0.5830(7) 0.3482(5) 0.7696(4) 0.0785(15) Uani 0.5 1 d . U P A 1
H2B H 0.427(8) 0.208(4) 0.503(7) 0.04(4) Uiso 0.36(14) 1 d D . P D 2
H2A H 0.580(9) 0.229(9) 0.508(14) 0.18(8) Uiso 0.64(14) 1 d D . P D 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 O5 1.412(4) . ?
S1 O4 1.411(4) . ?
S1 O6 1.403(4) . ?
S1 C34 1.804(7) . ?
P1A C1 1.842(10) . ?
P1A C23A 1.854(9) . ?
P1A O3B 1.611(9) . ?
P2A C12 1.832(4) . ?
P2A C23A 1.913(8) . ?
P2A H2A 1.41(3) . ?
N2 C1 1.355(5) . ?
N2 C3 1.375(6) . ?
N2 C9 1.490(5) . ?
N1 C1 1.353(5) . ?
N1 C2 1.369(6) . ?
N1 C4 1.486(5) . ?
N4 C12 1.345(4) . ?
N4 C20 1.480(4) . ?
N4 C14 1.380(4) . ?
N3 C12 1.352(4) . ?
N3 C15 1.483(4) . ?
N3 C13 1.384(4) . ?
C1 P1B 1.858(10) . ?
C12 P2B 1.833(4) . ?
C30A C27A 1.493(11) . ?
C30A O2A 1.325(15) . ?
C30A O1A 1.219(10) . ?
C3 C2 1.364(5) . ?
C3 C8 1.491(7) . ?
F1 C34 1.309(7) . ?
C9 H9 1.0000 . ?
C9 C11 1.519(6) . ?
C9 C10 1.545(8) . ?
C2 C7 1.487(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.524(7) . ?
C15 C16 1.531(8) . ?
C4 H4 1.0000 . ?
C4 C6 1.526(6) . ?
C4 C5 1.542(8) . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C24A C23A 1.524(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(7) . ?
C20 C22 1.524(8) . ?
C14 C13 1.368(5) . ?
C14 C19 1.491(5) . ?
C13 C18 1.490(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F3 C34 1.305(11) . ?
F2 C34 1.288(11) . ?
O2A C31 1.480(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C23A H23A 1.0000 . ?
P1B C23B 1.862(9) . ?
P1B O3A 1.609(9) . ?
C23B H23B 1.0000 . ?
C23B C24B 1.510(14) . ?
C23B P2B 1.918(7) . ?
C24B C25B 1.407(12) . ?
C24B C29B 1.370(18) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.386(13) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.363(16) . ?
C27B C28B 1.416(16) . ?
C27B C30B 1.481(14) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.412(17) . ?
C29B H29B 0.9500 . ?
C30B O2B 1.343(14) . ?
C30B O1B 1.208(10) . ?
O2B C31 1.449(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
P2B H2B 1.41(3) . ?
C35A F6A 1.22(3) . ?
C35A F4A 1.35(3) . ?
C35A F5A 1.40(3) . ?
C35A S2A 1.59(4) . ?
S2A O8A 1.379(13) . ?
S2A O9A 1.373(18) . ?
S2A O7A 1.494(12) . ?
F4B C35B 1.27(4) . ?
C35B F6B 1.35(3) . ?
C35B F5B 1.33(3) . ?
C35B S2B 1.82(4) . ?
S2B O9B 1.474(16) . ?
S2B O7B 1.385(15) . ?
S2B O8B 1.321(13) . ?
O3A C32A 1.502(15) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33A C32A 1.53(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B C32B 1.49(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B O3B 1.495(14) . ?

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
O5 S1 C34 103.1(4) . . ?
O4 S1 O5 114.4(3) . . ?
O4 S1 C34 103.8(4) . . ?
O6 S1 O5 114.2(4) . . ?
O6 S1 O4 114.6(4) . . ?
O6 S1 C34 105.0(3) . . ?
C1 P1A C23A 99.4(4) . . ?
O3B P1A C1 101.0(5) . . ?
O3B P1A C23A 100.8(4) . . ?
C12 P2A C23A 103.1(3) . . ?
C12 P2A H2A 95(8) . . ?
C23A P2A H2A 87(8) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C9 123.6(4) . . ?
C3 N2 C9 126.8(3) . . ?
C1 N1 C2 109.9(3) . . ?
C1 N1 C4 123.2(4) . . ?
C2 N1 C4 126.9(3) . . ?
C12 N4 C20 123.0(3) . . ?
C12 N4 C14 109.5(3) . . ?
C14 N4 C20 127.5(3) . . ?
C12 N3 C15 123.2(3) . . ?
C12 N3 C13 109.2(3) . . ?
C13 N3 C15 127.6(3) . . ?
N2 C1 P1A 133.2(3) . . ?
N2 C1 P1B 120.2(3) . . ?
N1 C1 P1A 120.5(3) . . ?
N1 C1 N2 106.3(3) . . ?
N1 C1 P1B 133.4(3) . . ?
N4 C12 P2A 117.3(2) . . ?
N4 C12 N3 107.4(3) . . ?
N4 C12 P2B 134.0(3) . . ?
N3 C12 P2A 133.8(3) . . ?
N3 C12 P2B 117.0(2) . . ?
O2A C30A C27A 111.3(9) . . ?
O1A C30A C27A 123.5(10) . . ?
O1A C30A O2A 125.1(11) . . ?
N2 C3 C8 125.8(4) . . ?
C2 C3 N2 106.9(4) . . ?
C2 C3 C8 127.2(5) . . ?
N2 C9 H9 106.9 . . ?
N2 C9 C11 110.4(4) . . ?
N2 C9 C10 111.1(4) . . ?
C11 C9 H9 106.9 . . ?
C11 C9 C10 114.3(4) . . ?
C10 C9 H9 106.9 . . ?
N1 C2 C7 126.1(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 C7 126.7(5) . . ?
N3 C15 H15 106.6 . . ?
N3 C15 C17 111.0(4) . . ?
N3 C15 C16 110.7(4) . . ?
C17 C15 H15 106.6 . . ?
C17 C15 C16 114.9(4) . . ?
C16 C15 H15 106.6 . . ?
N1 C4 H4 107.1 . . ?
N1 C4 C6 110.5(4) . . ?
N1 C4 C5 111.2(4) . . ?
C6 C4 H4 107.1 . . ?
C6 C4 C5 113.7(5) . . ?
C5 C4 H4 107.1 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A C23A 119.1(8) . . ?
C29A C24A C23A 120.9(8) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C30A 121.9(10) . . ?
C28A C27A C30A 117.9(10) . . ?
C28A C27A C26A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
N4 C20 H20 106.6 . . ?
N4 C20 C21 111.2(4) . . ?
N4 C20 C22 110.6(4) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
C22 C20 C21 114.6(4) . . ?
N4 C14 C19 125.8(3) . . ?
C13 C14 N4 107.0(3) . . ?
C13 C14 C19 127.2(4) . . ?
N3 C13 C18 125.7(3) . . ?
C14 C13 N3 106.8(3) . . ?
C14 C13 C18 127.5(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30A O2A C31 111.4(10) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F1 C34 S1 113.3(4) . . ?
F3 C34 S1 112.2(6) . . ?
F3 C34 F1 107.1(8) . . ?
F2 C34 S1 113.1(7) . . ?
F2 C34 F1 107.9(8) . . ?
F2 C34 F3 102.4(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1A C23A P2A 101.4(4) . . ?
P1A C23A H23A 110.6 . . ?
P2A C23A H23A 110.6 . . ?
C24A C23A P1A 109.7(6) . . ?
C24A C23A P2A 113.4(6) . . ?
C24A C23A H23A 110.6 . . ?
C1 P1B C23B 98.4(4) . . ?
O3A P1B C1 100.2(5) . . ?
O3A P1B C23B 100.1(4) . . ?
P1B C23B H23B 110.6 . . ?
P1B C23B P2B 101.7(4) . . ?
C24B C23B P1B 109.1(7) . . ?
C24B C23B H23B 110.6 . . ?
C24B C23B P2B 113.9(6) . . ?
P2B C23B H23B 110.6 . . ?
C25B C24B C23B 119.6(10) . . ?
C29B C24B C23B 120.6(11) . . ?
C29B C24B C25B 119.7(10) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B C24B 119.7(10) . . ?
C26B C25B H25B 120.2 . . ?
C25B C26B H26B 119.2 . . ?
C27B C26B C25B 121.6(10) . . ?
C27B C26B H26B 119.2 . . ?
C26B C27B C28B 119.4(11) . . ?
C26B C27B C30B 120.9(11) . . ?
C28B C27B C30B 119.5(14) . . ?
C27B C28B H28B 120.4 . . ?
C29B C28B C27B 119.1(11) . . ?
C29B C28B H28B 120.4 . . ?
C24B C29B C28B 120.5(11) . . ?
C24B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
O2B C30B C27B 114.1(9) . . ?
O1B C30B C27B 123.3(11) . . ?
O1B C30B O2B 122.6(11) . . ?
C30B O2B C31 113.7(10) . . ?
O2A C31 H31A 109.5 . . ?
O2A C31 H31B 109.5 . . ?
O2A C31 H31C 109.5 . . ?
O2B C31 H31D 109.5 . . ?
O2B C31 H31E 109.5 . . ?
O2B C31 H31F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C12 P2B C23B 103.2(3) . . ?
C12 P2B H2B 99(4) . . ?
C23B P2B H2B 104(4) . . ?
F6A C35A F4A 102(2) . . ?
F6A C35A F5A 108(3) . . ?
F6A C35A S2A 116(2) . . ?
F4A C35A F5A 97(2) . . ?
F4A C35A S2A 119(2) . . ?
F5A C35A S2A 112(2) . . ?
O8A S2A C35A 108.1(15) . . ?
O8A S2A O7A 110.8(13) . . ?
O9A S2A C35A 102.8(14) . . ?
O9A S2A O8A 119.9(16) . . ?
O9A S2A O7A 108.3(12) . . ?
O7A S2A C35A 105.8(14) . . ?
F4B C35B F6B 108(3) . . ?
F4B C35B F5B 106(3) . . ?
F4B C35B S2B 113(2) . . ?
F6B C35B S2B 112(2) . . ?
F5B C35B F6B 98(2) . . ?
F5B C35B S2B 119(2) . . ?
O9B S2B C35B 95.5(14) . . ?
O7B S2B C35B 100.1(14) . . ?
O7B S2B O9B 115.3(15) . . ?
O8B S2B C35B 100.6(12) . . ?
O8B S2B O9B 114.4(12) . . ?
O8B S2B O7B 123.3(14) . . ?
C32A O3A P1B 116.7(8) . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
O3A C32A C33A 108.4(12) . . ?
O3A C32A H32A 110.0 . . ?
O3A C32A H32B 110.0 . . ?
C33A C32A H32A 110.0 . . ?
C33A C32A H32B 110.0 . . ?
H32A C32A H32B 108.4 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
C33B C32B H32C 108.0 . . ?
C33B C32B H32D 108.0 . . ?
C33B C32B O3B 117.3(15) . . ?
H32C C32B H32D 107.2 . . ?
O3B C32B H32C 108.0 . . ?
O3B C32B H32D 108.0 . . ?
C32B O3B P1A 118.8(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
N2 C1 P1B C23B 117.5(4) . . . . ?
N2 C1 P1B O3A -140.6(4) . . . . ?
N2 C3 C2 N1 -0.7(4) . . . . ?
N2 C3 C2 C7 178.1(5) . . . . ?
N1 C1 P1B C23B -65.2(5) . . . . ?
N1 C1 P1B O3A 36.7(6) . . . . ?
N4 C12 P2B C23B -69.8(4) . . . . ?
N4 C14 C13 N3 -0.1(4) . . . . ?
N4 C14 C13 C18 179.3(4) . . . . ?
N3 C12 P2B C23B 126.5(3) . . . . ?
C1 P1A C23A P2A 46.8(4) . . . . ?
C1 P1A C23A C24A 167.1(5) . . . . ?
C1 P1A O3B C32B -129.5(9) . . . . ?
C1 N2 C3 C2 0.7(4) . . . . ?
C1 N2 C3 C8 178.2(5) . . . . ?
C1 N2 C9 C11 106.7(5) . . . . ?
C1 N2 C9 C10 -125.4(4) . . . . ?
C1 N1 C2 C3 0.4(4) . . . . ?
C1 N1 C2 C7 -178.4(5) . . . . ?
C1 N1 C4 C6 -107.6(5) . . . . ?
C1 N1 C4 C5 125.3(4) . . . . ?
C1 P1B C23B C24B -167.8(6) . . . . ?
C1 P1B C23B P2B -47.2(4) . . . . ?
C1 P1B O3A C32A 130.8(8) . . . . ?
O5 S1 C34 F1 -60.4(9) . . . . ?
O5 S1 C34 F3 178.1(7) . . . . ?
O5 S1 C34 F2 62.8(7) . . . . ?
C12 N4 C20 C21 121.2(4) . . . . ?
C12 N4 C20 C22 -110.2(5) . . . . ?
C12 N4 C14 C13 -0.4(4) . . . . ?
C12 N4 C14 C19 178.7(4) . . . . ?
C12 N3 C15 C17 -121.2(4) . . . . ?
C12 N3 C15 C16 110.1(5) . . . . ?
C12 N3 C13 C14 0.5(4) . . . . ?
C12 N3 C13 C18 -178.9(4) . . . . ?
C30A C27A C28A C29A -174.9(6) . . . . ?
O4 S1 C34 F1 59.1(8) . . . . ?
O4 S1 C34 F3 -62.4(7) . . . . ?
O4 S1 C34 F2 -177.6(7) . . . . ?
C3 N2 C1 P1A 177.6(4) . . . . ?
C3 N2 C1 N1 -0.5(4) . . . . ?
C3 N2 C1 P1B 177.5(4) . . . . ?
C3 N2 C9 C11 -73.7(6) . . . . ?
C3 N2 C9 C10 54.2(5) . . . . ?
C9 N2 C1 P1A -2.7(6) . . . . ?
C9 N2 C1 N1 179.2(3) . . . . ?
C9 N2 C1 P1B -2.8(5) . . . . ?
C9 N2 C3 C2 -179.0(4) . . . . ?
C9 N2 C3 C8 -1.5(7) . . . . ?
C2 N1 C1 P1A -178.3(4) . . . . ?
C2 N1 C1 N2 0.1(4) . . . . ?
C2 N1 C1 P1B -177.5(4) . . . . ?
C2 N1 C4 C6 74.0(6) . . . . ?
C2 N1 C4 C5 -53.1(5) . . . . ?
C15 N3 C12 P2A -17.8(6) . . . . ?
C15 N3 C12 N4 177.4(3) . . . . ?
C15 N3 C12 P2B -14.8(5) . . . . ?
C15 N3 C13 C14 -177.5(4) . . . . ?
C15 N3 C13 C18 3.1(7) . . . . ?
C4 N1 C1 P1A 3.0(5) . . . . ?
C4 N1 C1 N2 -178.6(3) . . . . ?
C4 N1 C1 P1B 3.8(6) . . . . ?
C4 N1 C2 C3 179.0(4) . . . . ?
C4 N1 C2 C7 0.3(7) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C25A C24A C23A P1A 117.0(5) . . . . ?
C25A C24A C23A P2A -130.4(5) . . . . ?
C25A C26A C27A C30A 174.7(7) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C30A O2A C31 -177.7(7) . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C29A C24A C23A P1A -61.0(7) . . . . ?
C29A C24A C23A P2A 51.7(7) . . . . ?
C20 N4 C12 P2A 15.0(5) . . . . ?
C20 N4 C12 N3 -177.3(3) . . . . ?
C20 N4 C12 P2B 17.9(6) . . . . ?
C20 N4 C14 C13 177.5(4) . . . . ?
C20 N4 C14 C19 -3.4(6) . . . . ?
C14 N4 C12 P2A -167.0(3) . . . . ?
C14 N4 C12 N3 0.7(4) . . . . ?
C14 N4 C12 P2B -164.1(3) . . . . ?
C14 N4 C20 C21 -56.4(6) . . . . ?
C14 N4 C20 C22 72.1(5) . . . . ?
C13 N3 C12 P2A 164.1(3) . . . . ?
C13 N3 C12 N4 -0.8(4) . . . . ?
C13 N3 C12 P2B 167.0(3) . . . . ?
C13 N3 C15 C17 56.7(6) . . . . ?
C13 N3 C15 C16 -72.1(5) . . . . ?
O6 S1 C34 F1 179.8(8) . . . . ?
O6 S1 C34 F3 58.3(8) . . . . ?
O6 S1 C34 F2 -57.0(8) . . . . ?
C19 C14 C13 N3 -179.2(4) . . . . ?
C19 C14 C13 C18 0.2(7) . . . . ?
O2A C30A C27A C26A -7.7(10) . . . . ?
O2A C30A C27A C28A 167.1(7) . . . . ?
C8 C3 C2 N1 -178.1(5) . . . . ?
C8 C3 C2 C7 0.7(8) . . . . ?
O1A C30A C27A C26A 170.7(7) . . . . ?
O1A C30A C27A C28A -14.4(10) . . . . ?
O1A C30A O2A C31 3.9(15) . . . . ?
C23A P1A C1 N2 65.0(5) . . . . ?
C23A P1A C1 N1 -117.2(4) . . . . ?
C23A P1A O3B C32B 128.6(9) . . . . ?
C23A P2A C12 N4 -126.4(3) . . . . ?
C23A P2A C12 N3 69.9(4) . . . . ?
C23A C24A C25A C26A -178.0(8) . . . . ?
C23A C24A C29A C28A 178.0(8) . . . . ?
P1B C23B C24B C25B 61.9(10) . . . . ?
P1B C23B C24B C29B -117.4(9) . . . . ?
P1B O3A C32A C33A -71.9(14) . . . . ?
C23B P1B O3A C32A -128.7(8) . . . . ?
C23B C24B C25B C26B -178.4(10) . . . . ?
C23B C24B C29B C28B 177.8(11) . . . . ?
C24B C25B C26B C27B -0.2(13) . . . . ?
C25B C24B C29B C28B -1.6(13) . . . . ?
C25B C26B C27B C28B 0.1(14) . . . . ?
C25B C26B C27B C30B 174.7(8) . . . . ?
C26B C27B C28B C29B -0.7(15) . . . . ?
C26B C27B C30B O2B -166.6(9) . . . . ?
C26B C27B C30B O1B 14.8(13) . . . . ?
C27B C28B C29B C24B 1.4(15) . . . . ?
C27B C30B O2B C31 178.1(7) . . . . ?
C28B C27B C30B O2B 8.0(13) . . . . ?
C28B C27B C30B O1B -170.7(10) . . . . ?
C29B C24B C25B C26B 1.0(12) . . . . ?
C30B C27B C28B C29B -175.4(9) . . . . ?
O1B C30B O2B C31 -3.2(14) . . . . ?
P2B C23B C24B C25B -50.9(11) . . . . ?
P2B C23B C24B C29B 129.8(8) . . . . ?
F6A C35A S2A O8A -59(3) . . . . ?
F6A C35A S2A O9A 68(2) . . . . ?
F6A C35A S2A O7A -178(2) . . . . ?
F4A C35A S2A O8A 177(2) . . . . ?
F4A C35A S2A O9A -55(2) . . . . ?
F4A C35A S2A O7A 59(2) . . . . ?
F5A C35A S2A O8A 66(3) . . . . ?
F5A C35A S2A O9A -167(2) . . . . ?
F5A C35A S2A O7A -53(3) . . . . ?
F4B C35B S2B O9B 172(2) . . . . ?
F4B C35B S2B O7B -71(2) . . . . ?
F4B C35B S2B O8B 56(2) . . . . ?
F6B C35B S2B O9B -66(2) . . . . ?
F6B C35B S2B O7B 51(3) . . . . ?
F6B C35B S2B O8B 178(2) . . . . ?
F5B C35B S2B O9B 47(2) . . . . ?
F5B C35B S2B O7B 164(2) . . . . ?
F5B C35B S2B O8B -69(3) . . . . ?
O3A P1B C23B C24B 90.2(8) . . . . ?
O3A P1B C23B P2B -149.2(5) . . . . ?
C33B C32B O3B P1A 56.5(18) . . . . ?
O3B P1A C1 N2 -38.1(6) . . . . ?
O3B P1A C1 N1 139.8(4) . . . . ?
O3B P1A C23A P2A 150.0(5) . . . . ?
O3B P1A C23A C24A -89.7(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 124 electrons were
found in a volume of 346Å^3 in 1 void per unit cell.
This is consistent with the presence of 1[C6H4F2] per Asymmetric Unit which account for 116 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.010 -0.061 0.473 173.1 62.0 '1 C6H4F2'
2 0.490 0.061 -0.027 173.1 62.0 '1 C6H4F2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.672
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(3)
2 0.04(3)

####################################################################### 
# 
# 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_jjw1544
_database_code_depnum_ccdc_archive 'CCDC 2501247'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H50 N6 O4 P2, 2(C F3 O3 S), C2 H3 N, C4 H10 O'
_chemical_formula_sum            'C44 H63 F6 N7 O11 P2 S2'
_chemical_formula_weight         1106.07
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H62F6N7O11P2S2
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      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   13.7455(3)
_cell_length_b                   13.7455(3)
_cell_length_c                   48.9066(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8002.4(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8406
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      69.7940
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.933
_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            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 7 1 0.0145
3 6 -1 0.0234
5 -5 -1 0.0184
-4 3 -5 0.0451
2 -7 -2 0.0205
-4 -5 1 0.0181
9 -5 -4 0.0381
1 1 31 0.1820
8 -7 -2 0.0235
-2 -1 5 0.0742
-5 5 1 0.0184

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.037
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
-8.4545 6.6819 0.8680 -0.0901 0.0712 0.9934
3.0898 5.7050 -0.5675 0.7599 0.6500 -0.0092
5.0051 -5.0142 -1.0433 -0.0523 -0.1165 -0.6365
-4.0052 3.0122 -4.9689 -0.1636 0.1504 0.4403
1.9949 -7.0165 -2.0360 -0.5039 -0.4202 -0.4794
-3.8983 -4.9989 1.0000 -0.7555 -0.6461 0.1087
8.8353 -4.5447 -4.3159 0.2454 0.2079 -0.9469
0.6421 1.2957 30.9498 0.7863 -0.6020 0.1392
8.4045 -6.7282 -2.3386 0.0525 -0.0424 -0.9977
-2.0068 -1.0039 5.0059 -0.1585 -0.3114 0.1440
-5.0051 5.0142 1.0433 0.0523 0.1165 0.6365

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            35270
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -83.00   0.50    7.50    --  -38.50-158.00 -66.00   50
  2  ω    -63.00  -1.00   0.50    7.50    --  -38.50 118.00 172.00  124
  3  ω     58.00  83.00   0.50    7.50    --   42.50-158.00 -66.00   50
  4  ω     94.00 119.00   0.50   30.00    --  111.00 158.00 -33.00   50
  5  ω     66.00  91.00   0.50   30.00    --  111.00-158.00 -66.00   50
  6  ω     50.00  75.00   0.50   30.00    --  111.00-118.00  86.00   50
  7  ω    -55.00  33.00   0.50    7.50    --  -38.50  38.00   0.00  176
  8  ω    -58.00  31.00   0.50    7.50    --  -38.50  38.00-180.00  178
  9  ω    114.00 140.00   0.50   30.00    --  111.00  30.00  90.00   52
 10  ω     52.00 112.00   0.50   30.00    --  111.00-125.00 -90.00  120
 11  ω     78.00 103.00   0.50   30.00    --  111.00-125.00 -60.00   50
 12  ω     44.00 109.00   0.50   30.00    --  111.00-125.00 150.00  130
 13  ω    140.00 177.00   0.50   30.00    --  111.00  45.00  90.00   74
 14  ω     99.00 130.00   0.50   30.00    --  111.00  45.00  90.00   62
 15  ω    108.00 140.00   0.50   30.00    --  111.00  45.00 -90.00   64
 16  ω    103.00 177.00   0.50   30.00    --  111.00  77.00-150.00  148
 17  ω     88.00 142.00   0.50   30.00    --  111.00  45.00 -60.00  108
 18  ω     42.00 104.00   0.50   30.00    --  111.00-125.00 -30.00  124
;
_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      0.0837040000
_diffrn_orient_matrix_UB_12      0.0898372000
_diffrn_orient_matrix_UB_13      0.0199072000
_diffrn_orient_matrix_UB_21      0.0541091000
_diffrn_orient_matrix_UB_22      0.0822451000
_diffrn_orient_matrix_UB_23      -0.0240166000
_diffrn_orient_matrix_UB_31      -0.0826172000
_diffrn_orient_matrix_UB_32      0.0435634000
_diffrn_orient_matrix_UB_33      0.0043878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.968
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8107
_reflns_number_total             9735
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.054
_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)+(0.0882P)²+2.4033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1664
_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. Uiso/Uaniso restraints and constraints
S2A \\sim F4A \\sim F5A \\sim F6A \\sim O8A \\sim O9A \\sim O10A \\sim C38A
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O8B \\sim O9B \\sim O10B \\sim
C38B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N4 \\sim C12 \\sim N3 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C1 \\sim N2 \\sim C2 \\sim C3
\\sim N1 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(C38B)=1-
 FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(C38A)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C15(H15), C20(H20), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C42(H42A,H42B), C43(H43A,H43B)
4.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35), C36(H36), C32(H32), C31(H31), C29(H29), C28(H28)
4.d Fitted hexagon refined as free rotating group:
 C24(C33,C34,C35,C36,C25), C27(C32,C31,C30,C29,C28)
4.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.74177(13) 0.14136(13) 0.51175(3) 0.0391(3) Uani 1 1 d . . . . .
C1 C 0.6755(6) 0.2275(6) 0.50543(13) 0.0484(14) Uani 1 1 d . U . . .
N2 N 0.6126(6) 0.2082(6) 0.48230(13) 0.0618(15) Uani 1 1 d . U . . .
C2 C 0.5811(9) 0.2887(9) 0.4810(2) 0.078(2) Uani 1 1 d . U . . .
C3 C 0.6213(8) 0.3549(7) 0.5031(2) 0.072(2) Uani 1 1 d . U . . .
N1 N 0.6814(5) 0.3172(5) 0.51822(12) 0.0537(13) Uani 1 1 d . U . . .
O1 O 0.1504(6) -0.2351(8) 0.53246(18) 0.124(4) Uani 1 1 d . . . . .
P2 P 0.91182(14) 0.26730(13) 0.52659(3) 0.0421(3) Uani 1 1 d . . . . .
O2 O 0.1603(5) -0.1724(7) 0.57312(13) 0.092(2) Uani 1 1 d . . . . .
O3 O 0.5857(8) -0.3386(5) 0.55223(16) 0.094(2) Uani 1 1 d . . . . .
O4 O 0.7423(9) -0.3382(7) 0.55517(19) 0.113(3) Uani 1 1 d . . . . .
N4 N 1.1126(5) 0.3609(5) 0.49906(13) 0.0548(14) Uani 1 1 d . U . . .
C12 C 1.0138(6) 0.2648(5) 0.50253(13) 0.0450(13) Uani 1 1 d . U . . .
N3 N 1.0126(5) 0.1882(5) 0.48506(10) 0.0464(12) Uani 1 1 d . U . . .
C13 C 1.1107(6) 0.2377(6) 0.47002(14) 0.0547(16) Uani 1 1 d . U . . .
C14 C 1.1733(7) 0.3453(6) 0.47859(16) 0.0617(19) Uani 1 1 d . U . . .
C4 C 0.5839(8) 0.1149(8) 0.46248(16) 0.0676(19) Uani 1 1 d . U . . .
H4 H 0.618783 0.071224 0.469632 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4558(8) 0.0336(9) 0.46192(18) 0.081(3) Uani 1 1 d . U . . .
H5A H 0.427061 0.016931 0.480690 0.121 Uiso 1 1 calc R U . . .
H5B H 0.439726 -0.036174 0.452723 0.121 Uiso 1 1 calc R U . . .
H5C H 0.419222 0.068610 0.452004 0.121 Uiso 1 1 calc R U . . .
N5 N 0.2041(6) -0.1784(7) 0.55184(16) 0.082(2) Uani 1 1 d . . . . .
C6 C 0.6315(10) 0.1550(11) 0.43450(19) 0.094(3) Uani 1 1 d . U . . .
H6A H 0.589527 0.185934 0.425344 0.142 Uiso 1 1 calc R U . . .
H6B H 0.625464 0.091845 0.423816 0.142 Uiso 1 1 calc R U . . .
H6C H 0.710676 0.213321 0.436031 0.142 Uiso 1 1 calc R U . . .
N6 N 0.6868(9) -0.2903(7) 0.55375(16) 0.082(2) Uani 1 1 d . . . . .
N7 N 0.3388(9) 0.4547(8) 0.63247(18) 0.094(3) Uani 1 1 d . . . . .
C7 C 0.5083(12) 0.2953(12) 0.4589(3) 0.119(4) Uani 1 1 d . U . . .
H7A H 0.504899 0.248756 0.443352 0.178 Uiso 1 1 calc R U . . .
H7B H 0.540187 0.373458 0.452924 0.178 Uiso 1 1 calc R U . . .
H7C H 0.432350 0.268035 0.466049 0.178 Uiso 1 1 calc R U . . .
C8 C 0.6068(10) 0.4527(9) 0.5106(3) 0.095(3) Uani 1 1 d . U . . .
H8A H 0.532228 0.425122 0.518643 0.142 Uiso 1 1 calc R U . . .
H8B H 0.614249 0.496747 0.494186 0.142 Uiso 1 1 calc R U . . .
H8C H 0.664504 0.500201 0.523919 0.142 Uiso 1 1 calc R U . . .
C9 C 0.7354(6) 0.3623(6) 0.54489(15) 0.0549(16) Uani 1 1 d . U . . .
H9 H 0.759761 0.309766 0.552070 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8410(7) 0.4768(7) 0.5422(2) 0.066(2) Uani 1 1 d . U . . .
H10A H 0.885511 0.475903 0.526629 0.100 Uiso 1 1 calc R U . . .
H10B H 0.885518 0.493941 0.558956 0.100 Uiso 1 1 calc R U . . .
H10C H 0.819856 0.534353 0.539169 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6511(8) 0.3606(7) 0.56524(19) 0.073(2) Uani 1 1 d . U . . .
H11A H 0.637548 0.422664 0.561302 0.109 Uiso 1 1 calc R U . . .
H11B H 0.681069 0.368796 0.583812 0.109 Uiso 1 1 calc R U . . .
H11C H 0.580443 0.289071 0.563749 0.109 Uiso 1 1 calc R U . . .
C15 C 0.9187(6) 0.0720(6) 0.48179(14) 0.0496(15) Uani 1 1 d . U . . .
H15 H 0.863120 0.059783 0.496478 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8599(7) 0.0611(8) 0.45477(15) 0.068(2) Uani 1 1 d . U . . .
H16A H 0.839636 0.119922 0.453464 0.102 Uiso 1 1 calc R U . . .
H16B H 0.791824 -0.012794 0.453720 0.102 Uiso 1 1 calc R U . . .
H16C H 0.910368 0.069280 0.439680 0.102 Uiso 1 1 calc R U . . .
C17 C 0.9561(7) -0.0144(6) 0.4866(2) 0.065(2) Uani 1 1 d . U . . .
H17A H 0.995918 -0.018434 0.470403 0.098 Uiso 1 1 calc R U . . .
H17B H 0.890032 -0.088268 0.489998 0.098 Uiso 1 1 calc R U . . .
H17C H 1.006214 0.008047 0.502473 0.098 Uiso 1 1 calc R U . . .
C18 C 1.1415(7) 0.1806(8) 0.44869(17) 0.070(2) Uani 1 1 d . U . . .
H18A H 1.145886 0.117940 0.456950 0.105 Uiso 1 1 calc R U . . .
H18B H 1.214574 0.234251 0.440810 0.105 Uiso 1 1 calc R U . . .
H18C H 1.084351 0.151984 0.434265 0.105 Uiso 1 1 calc R U . . .
C19 C 1.2867(8) 0.4313(8) 0.4688(2) 0.087(3) Uani 1 1 d . U . . .
H19A H 1.296279 0.506344 0.471186 0.130 Uiso 1 1 calc R U . . .
H19B H 1.294182 0.418636 0.449340 0.130 Uiso 1 1 calc R U . . .
H19C H 1.344283 0.425468 0.479270 0.130 Uiso 1 1 calc R U . . .
C20 C 1.1505(7) 0.4671(6) 0.5149(2) 0.075(2) Uani 1 1 d . U . . .
H20 H 1.093442 0.448381 0.529697 0.090 Uiso 1 1 calc R U . . .
C21 C 1.2621(9) 0.5054(8) 0.5294(2) 0.089(3) Uani 1 1 d . U . . .
H21A H 1.261940 0.440268 0.537635 0.133 Uiso 1 1 calc R U . . .
H21B H 1.272393 0.559494 0.543775 0.133 Uiso 1 1 calc R U . . .
H21C H 1.323598 0.540935 0.516182 0.133 Uiso 1 1 calc R U . . .
C22 C 1.1479(9) 0.5545(8) 0.4981(3) 0.100(4) Uani 1 1 d . U . . .
H22A H 1.201595 0.575114 0.483061 0.150 Uiso 1 1 calc R U . . .
H22B H 1.168096 0.620861 0.509438 0.150 Uiso 1 1 calc R U . . .
H22C H 1.072119 0.525859 0.490719 0.150 Uiso 1 1 calc R U . . .
C23 C 0.6850(5) 0.0721(5) 0.54628(11) 0.0392(12) Uani 1 1 d . . . . .
H23 H 0.710913 0.132415 0.560460 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7455(3) 0.0056(3) 0.55109(8) 0.0459(14) Uani 1 1 d G . . . .
C33 C 0.6880(3) -0.1111(3) 0.55065(9) 0.0525(16) Uani 1 1 d G . . . .
H33 H 0.609011 -0.151478 0.547959 0.063 Uiso 1 1 calc R U . . .
C34 C 0.7462(4) -0.1689(3) 0.55414(10) 0.065(2) Uani 1 1 d G . . . .
C35 C 0.8618(4) -0.1099(4) 0.55808(11) 0.066(2) Uani 1 1 d G . . . .
H35 H 0.901550 -0.149351 0.560468 0.079 Uiso 1 1 calc R U . . .
C36 C 0.9193(3) 0.0069(4) 0.55852(10) 0.0590(18) Uani 1 1 d G . . . .
H36 H 0.998342 0.047190 0.561213 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8612(3) 0.0646(3) 0.55503(8) 0.0471(14) Uani 1 1 d G . . . .
C26 C 0.9241(6) 0.1896(6) 0.55640(12) 0.0467(14) Uani 1 1 d . . . . .
H26A H 1.004655 0.214436 0.558994 0.056 Uiso 1 1 calc R U . . .
H26B H 0.898753 0.212384 0.572894 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5587(2) 0.0082(3) 0.54624(7) 0.0416(13) Uani 1 1 d G . . . .
C32 C 0.4971(3) -0.0724(4) 0.52657(7) 0.0505(15) Uani 1 1 d G . . . .
H32 H 0.534626 -0.085594 0.511961 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3806(3) -0.1338(4) 0.52828(8) 0.0566(17) Uani 1 1 d G . . . .
H31 H 0.338502 -0.188880 0.514841 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3257(2) -0.1145(4) 0.54966(9) 0.0603(19) Uani 1 1 d G . . . .
C29 C 0.3874(3) -0.0339(4) 0.56933(8) 0.063(2) Uani 1 1 d G . . . .
H29 H 0.349855 -0.020724 0.583940 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5039(3) 0.0275(4) 0.56762(7) 0.0495(15) Uani 1 1 d G . . . .
H28 H 0.545979 0.082563 0.581061 0.059 Uiso 1 1 calc R U . . .
C39 C 0.4692(10) 0.4487(9) 0.5955(2) 0.093(3) Uani 1 1 d . . . . .
H39A H 0.443437 0.455768 0.577286 0.139 Uiso 1 1 calc R U . . .
H39B H 0.468653 0.377208 0.596690 0.139 Uiso 1 1 calc R U . . .
H39C H 0.545767 0.510921 0.598479 0.139 Uiso 1 1 calc R U . . .
C40 C 0.3956(9) 0.4517(8) 0.61594(19) 0.078(3) Uani 1 1 d . . . . .
S2A S 0.2779(10) 0.2275(8) 0.5373(3) 0.090(2) Uani 0.586(13) 1 d . U P A 1
F4A F 0.2303(12) 0.0854(15) 0.4975(3) 0.116(4) Uani 0.586(13) 1 d . U P A 1
F5A F 0.1961(11) 0.0115(12) 0.5393(4) 0.106(4) Uani 0.586(13) 1 d . U P A 1
F6A F 0.3687(14) 0.1054(14) 0.5209(4) 0.090(4) Uani 0.586(13) 1 d . U P A 1
O8A O 0.3419(16) 0.3070(16) 0.5157(5) 0.131(5) Uani 0.586(13) 1 d . U P A 1
O9A O 0.169(2) 0.202(2) 0.5356(4) 0.089(5) Uani 0.586(13) 1 d . U P A 1
O10A O 0.331(2) 0.230(2) 0.5631(5) 0.145(8) Uani 0.586(13) 1 d . U P A 1
C38A C 0.268(2) 0.104(3) 0.5234(6) 0.093(4) Uani 0.586(13) 1 d . U P A 1
S2B S 0.2827(15) 0.2082(15) 0.5450(3) 0.085(3) Uani 0.414(13) 1 d . U P A 2
F4B F 0.301(2) 0.175(2) 0.4935(4) 0.117(5) Uani 0.414(13) 1 d . U P A 2
F5B F 0.217(2) 0.026(2) 0.5226(6) 0.120(6) Uani 0.414(13) 1 d . U P A 2
F6B F 0.406(2) 0.149(3) 0.5203(8) 0.114(7) Uani 0.414(13) 1 d . U P A 2
O8B O 0.3689(15) 0.3289(16) 0.5340(4) 0.081(4) Uani 0.414(13) 1 d . U P A 2
O9B O 0.173(3) 0.198(4) 0.5470(6) 0.098(7) Uani 0.414(13) 1 d . U P A 2
O10B O 0.317(2) 0.1812(17) 0.5688(5) 0.088(5) Uani 0.414(13) 1 d . U P A 2
C38B C 0.302(3) 0.135(3) 0.5184(9) 0.098(5) Uani 0.414(13) 1 d . U P A 2
F1 F 0.6352(11) 0.7237(10) 0.49433(16) 0.167(4) Uani 1 1 d . . . . .
S1 S 0.52455(16) 0.77862(14) 0.46042(3) 0.0556(4) Uani 1 1 d . . . . .
F2 F 0.6995(5) 0.7543(5) 0.45389(16) 0.0998(19) Uani 1 1 d . . . . .
F3 F 0.5479(5) 0.6018(4) 0.46378(14) 0.0943(17) Uani 1 1 d . . . . .
O5 O 0.5995(6) 0.8923(5) 0.46870(19) 0.105(3) Uani 1 1 d . . . . .
O6 O 0.5137(7) 0.7609(8) 0.43208(11) 0.095(2) Uani 1 1 d . . . . .
O7 O 0.4243(5) 0.7239(5) 0.47579(12) 0.0768(17) Uani 1 1 d . . . . .
C37 C 0.6050(9) 0.7131(8) 0.46901(18) 0.078(3) Uani 1 1 d . . . . .
O8 O 0.9789(7) 0.6826(7) 0.45204(16) 0.096(2) Uani 1 1 d . . . . .
C41 C 1.1765(14) 0.8038(14) 0.4539(4) 0.142(6) Uani 1 1 d . . . . .
H41A H 1.182476 0.803667 0.433967 0.213 Uiso 1 1 calc R U . . .
H41B H 1.184874 0.742415 0.461577 0.213 Uiso 1 1 calc R U . . .
H41C H 1.235863 0.875627 0.461171 0.213 Uiso 1 1 calc R U . . .
C42 C 1.0650(14) 0.7880(13) 0.4616(4) 0.135(6) Uani 1 1 d . . . . .
H42A H 1.060056 0.791461 0.481783 0.162 Uiso 1 1 calc R U . . .
H42B H 1.055653 0.848876 0.453615 0.162 Uiso 1 1 calc R U . . .
C43 C 0.8705(13) 0.6626(16) 0.4571(3) 0.125(5) Uani 1 1 d . . . . .
H43A H 0.859371 0.720120 0.447765 0.149 Uiso 1 1 calc R U . . .
H43B H 0.860492 0.668046 0.477014 0.149 Uiso 1 1 calc R U . . .
C44 C 0.7841(11) 0.5468(12) 0.4470(3) 0.112(4) Uani 1 1 d . . . . .
H44A H 0.808786 0.532012 0.429476 0.168 Uiso 1 1 calc R U . . .
H44B H 0.711696 0.543336 0.444613 0.168 Uiso 1 1 calc R U . . .
H44C H 0.776144 0.490211 0.460401 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.845(7) . ?
P1 P2 2.223(2) . ?
P1 C23 1.903(6) . ?
C1 N2 1.367(10) . ?
C1 N1 1.349(9) . ?
N2 C2 1.376(11) . ?
N2 C4 1.495(11) . ?
C2 C3 1.341(14) . ?
C2 C7 1.507(14) . ?
C3 N1 1.387(10) . ?
C3 C8 1.500(13) . ?
N1 C9 1.475(10) . ?
O1 N5 1.215(10) . ?
P2 C12 1.844(6) . ?
P2 C26 1.865(7) . ?
O2 N5 1.226(9) . ?
O3 N6 1.206(12) . ?
O4 N6 1.234(12) . ?
N4 C12 1.351(9) . ?
N4 C14 1.387(9) . ?
N4 C20 1.498(9) . ?
C12 N3 1.349(8) . ?
N3 C13 1.380(9) . ?
N3 C15 1.477(8) . ?
C13 C14 1.353(11) . ?
C13 C18 1.489(10) . ?
C14 C19 1.488(11) . ?
C4 H4 1.0000 . ?
C4 C5 1.544(13) . ?
C4 C6 1.498(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C30 1.453(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C34 1.445(9) . ?
N7 C40 1.139(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.522(11) . ?
C9 C11 1.518(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.517(11) . ?
C15 C17 1.530(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.525(15) . ?
C20 C22 1.471(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.531(7) . ?
C23 C27 1.503(7) . ?
C24 C33 1.3900 . ?
C24 C25 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C25 1.3900 . ?
C25 C26 1.489(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.439(13) . ?
S2A O8A 1.46(2) . ?
S2A O9A 1.36(3) . ?
S2A O10A 1.45(3) . ?
S2A C38A 1.77(4) . ?
F4A C38A 1.34(3) . ?
F5A C38A 1.40(3) . ?
F6A C38A 1.38(3) . ?
S2B O8B 1.58(2) . ?
S2B O9B 1.45(5) . ?
S2B O10B 1.37(3) . ?
S2B C38B 1.74(5) . ?
F4B C38B 1.34(4) . ?
F5B C38B 1.38(4) . ?
F6B C38B 1.34(5) . ?
F1 C37 1.291(11) . ?
S1 O5 1.434(7) . ?
S1 O6 1.402(6) . ?
S1 O7 1.412(5) . ?
S1 C37 1.790(12) . ?
F2 C37 1.348(12) . ?
F3 C37 1.350(11) . ?
O8 C42 1.416(16) . ?
O8 C43 1.396(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.49(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.52(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 102.7(2) . . ?
C1 P1 C23 105.0(3) . . ?
C23 P1 P2 96.2(2) . . ?
N2 C1 P1 118.8(5) . . ?
N1 C1 P1 133.3(5) . . ?
N1 C1 N2 107.7(6) . . ?
C1 N2 C2 107.8(7) . . ?
C1 N2 C4 124.9(6) . . ?
C2 N2 C4 127.3(7) . . ?
N2 C2 C7 124.5(10) . . ?
C3 C2 N2 108.7(8) . . ?
C3 C2 C7 126.7(9) . . ?
C2 C3 N1 107.2(7) . . ?
C2 C3 C8 127.7(9) . . ?
N1 C3 C8 125.1(9) . . ?
C1 N1 C3 108.7(6) . . ?
C1 N1 C9 125.6(6) . . ?
C3 N1 C9 125.6(6) . . ?
C12 P2 P1 106.9(2) . . ?
C12 P2 C26 101.6(3) . . ?
C26 P2 P1 99.8(2) . . ?
C12 N4 C14 109.1(6) . . ?
C12 N4 C20 125.3(6) . . ?
C14 N4 C20 125.6(6) . . ?
N4 C12 P2 117.6(4) . . ?
N3 C12 P2 134.9(5) . . ?
N3 C12 N4 107.4(5) . . ?
C12 N3 C13 108.9(6) . . ?
C12 N3 C15 125.1(5) . . ?
C13 N3 C15 125.9(5) . . ?
N3 C13 C18 125.3(7) . . ?
C14 C13 N3 107.8(6) . . ?
C14 C13 C18 126.8(7) . . ?
N4 C14 C19 125.6(7) . . ?
C13 C14 N4 106.8(6) . . ?
C13 C14 C19 127.6(7) . . ?
N2 C4 H4 106.7 . . ?
N2 C4 C5 110.4(7) . . ?
N2 C4 C6 113.4(8) . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C6 C4 C5 112.4(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 N5 O2 123.0(8) . . ?
O1 N5 C30 118.5(7) . . ?
O2 N5 C30 118.5(6) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 N6 O4 124.0(9) . . ?
O3 N6 C34 117.8(8) . . ?
O4 N6 C34 118.2(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 106.7 . . ?
N1 C9 C10 112.1(6) . . ?
N1 C9 C11 110.7(7) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 113.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C15 H15 106.5 . . ?
N3 C15 C16 109.6(6) . . ?
N3 C15 C17 111.8(6) . . ?
C16 C15 H15 106.5 . . ?
C16 C15 C17 115.3(6) . . ?
C17 C15 H15 106.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 106.1 . . ?
N4 C20 C21 112.1(8) . . ?
C21 C20 H20 106.1 . . ?
C22 C20 N4 111.6(9) . . ?
C22 C20 H20 106.1 . . ?
C22 C20 C21 114.2(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 108.3 . . ?
C24 C23 P1 103.1(4) . . ?
C24 C23 H23 108.3 . . ?
C27 C23 P1 110.9(4) . . ?
C27 C23 H23 108.3 . . ?
C27 C23 C24 117.7(5) . . ?
C33 C24 C23 121.5(3) . . ?
C33 C24 C25 120.0 . . ?
C25 C24 C23 118.5(3) . . ?
C24 C33 H33 120.0 . . ?
C34 C33 C24 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N6 120.2(5) . . ?
C33 C34 C35 120.0 . . ?
C35 C34 N6 119.8(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C25 120.0 . . ?
C25 C36 H36 120.0 . . ?
C24 C25 C26 121.0(4) . . ?
C36 C25 C24 120.0 . . ?
C36 C25 C26 119.0(4) . . ?
P2 C26 H26A 108.0 . . ?
P2 C26 H26B 108.0 . . ?
C25 C26 P2 117.3(4) . . ?
C25 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C32 C27 C23 122.1(3) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C23 117.8(3) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 N5 120.7(4) . . ?
C31 C30 C29 120.0 . . ?
C29 C30 N5 119.3(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N7 C40 C39 178.8(13) . . ?
O8A S2A C38A 99.6(14) . . ?
O9A S2A O8A 108.8(14) . . ?
O9A S2A O10A 122.8(15) . . ?
O9A S2A C38A 100.4(16) . . ?
O10A S2A O8A 120.3(14) . . ?
O10A S2A C38A 98.5(16) . . ?
F4A C38A S2A 112.6(18) . . ?
F4A C38A F5A 109(2) . . ?
F4A C38A F6A 102(2) . . ?
F5A C38A S2A 109.8(19) . . ?
F6A C38A S2A 115(2) . . ?
F6A C38A F5A 108.0(19) . . ?
O8B S2B C38B 95.9(17) . . ?
O9B S2B O8B 108.7(19) . . ?
O9B S2B C38B 117(2) . . ?
O10B S2B O8B 113.3(17) . . ?
O10B S2B O9B 113.1(19) . . ?
O10B S2B C38B 108(2) . . ?
F4B C38B S2B 114(3) . . ?
F4B C38B F5B 114(3) . . ?
F4B C38B F6B 103(3) . . ?
F5B C38B S2B 103(3) . . ?
F6B C38B S2B 109(3) . . ?
F6B C38B F5B 114(3) . . ?
O5 S1 C37 101.1(5) . . ?
O6 S1 O5 115.1(6) . . ?
O6 S1 O7 116.3(5) . . ?
O6 S1 C37 100.6(4) . . ?
O7 S1 O5 114.1(4) . . ?
O7 S1 C37 106.9(5) . . ?
F1 C37 S1 114.4(8) . . ?
F1 C37 F2 106.9(10) . . ?
F1 C37 F3 106.4(9) . . ?
F2 C37 S1 111.6(7) . . ?
F2 C37 F3 105.3(8) . . ?
F3 C37 S1 111.7(7) . . ?
C43 O8 C42 114.0(11) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O8 C42 C41 109.8(11) . . ?
O8 C42 H42A 109.7 . . ?
O8 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O8 C43 H43A 109.6 . . ?
O8 C43 H43B 109.6 . . ?
O8 C43 C44 110.3(11) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 C1 N2 C2 -174.7(6) . . . . ?
P1 C1 N2 C4 5.7(10) . . . . ?
P1 C1 N1 C3 174.6(6) . . . . ?
P1 C1 N1 C9 -9.6(11) . . . . ?
P1 P2 C12 N4 150.4(5) . . . . ?
P1 P2 C12 N3 -24.4(8) . . . . ?
P1 P2 C26 C25 28.5(5) . . . . ?
P1 C23 C24 C33 -111.2(3) . . . . ?
P1 C23 C24 C25 66.6(4) . . . . ?
P1 C23 C27 C32 53.5(5) . . . . ?
P1 C23 C27 C28 -130.0(3) . . . . ?
C1 N2 C2 C3 -1.3(11) . . . . ?
C1 N2 C2 C7 -178.4(11) . . . . ?
C1 N2 C4 C5 116.1(8) . . . . ?
C1 N2 C4 C6 -116.8(9) . . . . ?
C1 N1 C9 C10 111.5(8) . . . . ?
C1 N1 C9 C11 -120.6(8) . . . . ?
N2 C1 N1 C3 0.2(8) . . . . ?
N2 C1 N1 C9 175.9(6) . . . . ?
N2 C2 C3 N1 1.4(11) . . . . ?
N2 C2 C3 C8 -179.1(10) . . . . ?
C2 N2 C4 C5 -63.4(11) . . . . ?
C2 N2 C4 C6 63.7(12) . . . . ?
C2 C3 N1 C1 -1.0(10) . . . . ?
C2 C3 N1 C9 -176.7(8) . . . . ?
C3 N1 C9 C10 -73.5(9) . . . . ?
C3 N1 C9 C11 54.4(10) . . . . ?
N1 C1 N2 C2 0.7(9) . . . . ?
N1 C1 N2 C4 -178.9(7) . . . . ?
O1 N5 C30 C31 -12.0(12) . . . . ?
O1 N5 C30 C29 168.4(9) . . . . ?
P2 P1 C1 N2 137.7(5) . . . . ?
P2 P1 C1 N1 -36.2(7) . . . . ?
P2 C12 N3 C13 173.8(6) . . . . ?
P2 C12 N3 C15 -3.5(11) . . . . ?
O2 N5 C30 C31 168.2(8) . . . . ?
O2 N5 C30 C29 -11.4(11) . . . . ?
O3 N6 C34 C33 -5.0(10) . . . . ?
O3 N6 C34 C35 174.9(6) . . . . ?
O4 N6 C34 C33 175.4(7) . . . . ?
O4 N6 C34 C35 -4.7(10) . . . . ?
N4 C12 N3 C13 -1.4(8) . . . . ?
N4 C12 N3 C15 -178.7(6) . . . . ?
C12 P2 C26 C25 -81.2(5) . . . . ?
C12 N4 C14 C13 -0.9(10) . . . . ?
C12 N4 C14 C19 -179.8(9) . . . . ?
C12 N4 C20 C21 122.6(8) . . . . ?
C12 N4 C20 C22 -107.9(9) . . . . ?
C12 N3 C13 C14 0.8(9) . . . . ?
C12 N3 C13 C18 179.5(8) . . . . ?
C12 N3 C15 C16 107.6(7) . . . . ?
C12 N3 C15 C17 -123.3(7) . . . . ?
N3 C13 C14 N4 0.1(10) . . . . ?
N3 C13 C14 C19 178.9(10) . . . . ?
C13 N3 C15 C16 -69.2(9) . . . . ?
C13 N3 C15 C17 59.9(9) . . . . ?
C14 N4 C12 P2 -174.7(6) . . . . ?
C14 N4 C12 N3 1.5(9) . . . . ?
C14 N4 C20 C21 -57.0(12) . . . . ?
C14 N4 C20 C22 72.4(11) . . . . ?
C4 N2 C2 C3 178.2(8) . . . . ?
C4 N2 C2 C7 1.1(17) . . . . ?
N5 C30 C29 C28 179.6(7) . . . . ?
N6 C34 C35 C36 -179.9(5) . . . . ?
C7 C2 C3 N1 178.4(11) . . . . ?
C7 C2 C3 C8 -2(2) . . . . ?
C8 C3 N1 C1 179.5(9) . . . . ?
C8 C3 N1 C9 3.8(14) . . . . ?
C15 N3 C13 C14 178.1(7) . . . . ?
C15 N3 C13 C18 -3.2(13) . . . . ?
C18 C13 C14 N4 -178.6(9) . . . . ?
C18 C13 C14 C19 0.2(17) . . . . ?
C20 N4 C12 P2 5.6(11) . . . . ?
C20 N4 C12 N3 -178.2(8) . . . . ?
C20 N4 C14 C13 178.7(8) . . . . ?
C20 N4 C14 C19 -0.1(15) . . . . ?
C23 P1 C1 N2 -122.2(6) . . . . ?
C23 P1 C1 N1 63.9(8) . . . . ?
C23 C24 C33 C34 177.7(4) . . . . ?
C23 C24 C25 C36 -177.8(4) . . . . ?
C23 C24 C25 C26 4.0(5) . . . . ?
C23 C27 C32 C31 176.4(5) . . . . ?
C23 C27 C28 C29 -176.5(5) . . . . ?
C24 C23 C27 C32 -64.7(5) . . . . ?
C24 C23 C27 C28 111.7(4) . . . . ?
C24 C33 C34 N6 179.9(5) . . . . ?
C24 C33 C34 C35 0.0 . . . . ?
C24 C25 C26 P2 -57.0(5) . . . . ?
C33 C24 C25 C36 0.0 . . . . ?
C33 C24 C25 C26 -178.2(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C25 0.0 . . . . ?
C35 C36 C25 C24 0.0 . . . . ?
C35 C36 C25 C26 178.2(4) . . . . ?
C36 C25 C26 P2 124.8(4) . . . . ?
C25 C24 C33 C34 0.0 . . . . ?
C26 P2 C12 N4 -105.5(6) . . . . ?
C26 P2 C12 N3 79.7(8) . . . . ?
C27 C23 C24 C33 11.1(5) . . . . ?
C27 C23 C24 C25 -171.1(3) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 N5 -179.6(7) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
O8A S2A C38A F4A -51(2) . . . . ?
O8A S2A C38A F5A -172.3(18) . . . . ?
O8A S2A C38A F6A 65(2) . . . . ?
O9A S2A C38A F4A 60(2) . . . . ?
O9A S2A C38A F5A -61(2) . . . . ?
O9A S2A C38A F6A 176.8(19) . . . . ?
O10A S2A C38A F4A -173.8(18) . . . . ?
O10A S2A C38A F5A 65(2) . . . . ?
O10A S2A C38A F6A -57(2) . . . . ?
O8B S2B C38B F4B -46(3) . . . . ?
O8B S2B C38B F5B -170(2) . . . . ?
O8B S2B C38B F6B 68(3) . . . . ?
O9B S2B C38B F4B 68(3) . . . . ?
O9B S2B C38B F5B -56(3) . . . . ?
O9B S2B C38B F6B -177(3) . . . . ?
O10B S2B C38B F4B -163(3) . . . . ?
O10B S2B C38B F5B 73(3) . . . . ?
O10B S2B C38B F6B -48(3) . . . . ?
O5 S1 C37 F1 56.8(10) . . . . ?
O5 S1 C37 F2 -64.7(7) . . . . ?
O5 S1 C37 F3 177.7(7) . . . . ?
O6 S1 C37 F1 175.3(9) . . . . ?
O6 S1 C37 F2 53.8(7) . . . . ?
O6 S1 C37 F3 -63.8(8) . . . . ?
O7 S1 C37 F1 -62.9(10) . . . . ?
O7 S1 C37 F2 175.6(6) . . . . ?
O7 S1 C37 F3 58.0(7) . . . . ?
C42 O8 C43 C44 -178.1(13) . . . . ?
C43 O8 C42 C41 -177.0(14) . . . . ?

_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 1.819
_oxdiff_exptl_absorpt_empirical_full_min 0.594
_vrf_PLAT340_jjw1544             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01131 Ang.
RESPONSE: This is likely due to weak high angle diffraction limited by the small 
crystal size and already long irradiation time. This should explain the poor 
data/parameters ratio and thus the low C-C bond precision.
;
####################################################################### 
# 
# 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_jjw1725
_database_code_depnum_ccdc_archive 'CCDC 2501254'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N6 P2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C42 H53 F6 N7 O6 P2 S2'
_chemical_formula_weight         991.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H53F6N7O6P2S2
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                   10.2822(3)
_cell_length_b                   13.2602(4)
_cell_length_c                   17.8827(5)
_cell_angle_alpha                94.291(2)
_cell_angle_beta                 97.156(3)
_cell_angle_gamma                90.210(3)
_cell_volume                     2412.22(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11308
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0240
_cell_measurement_theta_min      2.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 -10 0.0658
0 0 11 0.0841
-7 2 0 0.1266
-3 -1 -9 0.0780
0 -9 3 0.0037
0 9 -2 0.0435
0 -3 5 0.0484
-3 -5 1 0.0756
2 5 -4 0.0639
-2 1 -5 0.0775
4 -2 -5 0.0450

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.056
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
3.9762 -1.0342 -9.8822 0.1205 0.9249 0.3605
0.3987 -0.1568 11.3912 -0.0595 -0.4643 -0.8837
-6.5193 1.7633 0.3936 -0.1062 -0.8053 0.5833
-3.4972 -0.7937 -8.8817 -0.1996 0.0461 0.9788
0.1233 -8.5029 2.6121 -0.9413 0.2256 -0.2512
0.2982 8.5855 -1.5381 0.9639 -0.2308 0.1329
-0.0000 -3.0000 5.0000 -0.3557 -0.1094 -0.3875
-3.0000 -5.0000 1.0000 -0.6909 -0.1821 0.1763
2.0000 5.0000 -4.0000 0.6612 0.2072 0.1390
-2.0000 1.0000 -5.0000 0.0450 -0.0336 0.5617
4.0000 -2.0000 -5.0000 -0.0103 0.7446 -0.0095

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.734
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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   -110.00 -15.00   0.50    1.00    --  -38.50 -41.00-172.00  190
  2  ω     -1.00  32.00   0.50    1.00    --  -38.50  41.00 -20.00   66
  3  ω    -39.00 -12.00   0.50    1.00    --  -38.50  41.00 -20.00   54
  4  ω     22.00 111.00   0.50    1.00    --   42.75  41.00 -20.00  178
  5  ω    114.00 168.00   0.50    4.00    --  111.00  41.00 -20.00  108
  6  ω     65.00  92.00   0.50    4.00    --  111.00 -41.00-172.00   54
  7  ω    -82.00 -10.00   0.50    1.00    --  -38.50 125.00  90.00  144
  8  ω    -33.00  -8.00   0.50    1.00    --  -38.50 125.00   0.00   50
  9  ω     10.00  82.00   0.50    1.00    --   42.75 -99.00   0.00  144
 10  ω      9.00  36.00   0.50    1.00    --   42.75 -99.00  90.00   54
 11  ω     18.00  45.00   0.50    1.00    --   42.75 -41.00-172.00   54
 12  ω     54.00 103.00   0.50    1.00    --   42.75  38.00 -90.00   98
 13  ω     39.00  66.00   0.50    4.00    --  111.00 -97.00-141.08   54
 14  ω     87.00 177.00   0.50    4.00    --  111.00  30.00 -90.00  180
 15  ω    143.00 168.00   0.50    4.00    --  111.00 125.00-150.00   50
 16  ω     97.00 178.00   0.50    4.00    --  111.00  45.00-150.00  162
 17  ω    146.00 173.00   0.50    4.00    --  111.00  77.00 -60.00   54
 18  ω     42.00 110.00   0.50    4.00    --  111.00-125.00 -30.00  136
 19  ω     75.00 107.00   0.50    4.00    --  111.00 -94.00  60.00   64
 20  ω     89.00 139.00   0.50    4.00    --  111.00 -61.00  60.00  100
 21  ω     47.00  91.00   0.50    4.00    --  111.00-125.00  30.00   88
 22  ω    102.00 129.00   0.50    4.00    --  111.00 125.00 150.00   54
 23  ω     41.00 102.00   0.50    4.00    --  111.00-125.00  60.00  122
 24  ω     38.00  96.00   0.50    4.00    --  111.00 -77.00-150.00  116
 25  ω    129.00 178.00   0.50    4.00    --  111.00  77.00  90.00   98
 26  ω     77.00 107.00   0.50    4.00    --  111.00 -94.00-180.00   60
 27  ω     79.00 112.00   0.50    4.00    --  111.00-125.00 150.00   66
 28  ω     41.00 132.00   0.50    4.00    --  111.00 -45.00  30.00  182
 29  ω    103.00 178.00   0.50    4.00    --  111.00  30.00 150.00  150
 30  ω     32.00  58.00   0.50    4.00    --  111.00 -94.00 -60.00   52
 31  ω     66.00 107.00   0.50    4.00    --  111.00 -94.00 -60.00   82
 32  ω     82.00 109.00   0.50    4.00    --  111.00 -61.00-150.00   54
 33  ω     43.00 112.00   0.50    4.00    --  111.00-125.00  90.00  138
 34  ω     67.00 107.00   0.50    4.00    --  111.00 -97.00-141.08   80
 35  ω     76.00 106.00   0.50    4.00    --  111.00 -94.00 150.00   60
 36  ω     55.00 107.00   0.50    4.00    --  111.00 -94.00 -30.00  104
 37  ω    114.00 139.00   0.50    4.00    --  111.00 125.00-150.00   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      0.0456442000
_diffrn_orient_matrix_UB_12      0.1097335000
_diffrn_orient_matrix_UB_13      -0.0053092000
_diffrn_orient_matrix_UB_21      0.1103002000
_diffrn_orient_matrix_UB_22      -0.0388013000
_diffrn_orient_matrix_UB_23      -0.0451570000
_diffrn_orient_matrix_UB_31      -0.0925029000
_diffrn_orient_matrix_UB_32      0.0053827000
_diffrn_orient_matrix_UB_33      -0.0742618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8795
_reflns_number_total             9990
_reflns_odcompleteness_completeness 99.72
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         9990
_refine_ls_number_restraints     677
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.046
_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)+(0.0688P)²+1.3219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1260
_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
 S2A-C40A \\sim S2B-C40B \\sim S2C-C40C
 with sigma of 0.02
 F5C-C40C \\sim F6C-C40C \\sim F4C-C40C \\sim F4B-C40B \\sim F4A-C40A \\sim
F5B-C40B \\sim F5A-C40A ~
 F6A-C40A \\sim F6B-C40B
 with sigma of 0.02
 S2C-O5C \\sim S2C-O6C \\sim S2B-O8A \\sim S2A-O8 \\sim S2B-O9A \\sim S2C-O4C
\\sim S2B-O7A \\sim S2A-O7 ~
 S2A-O9
 with sigma of 0.02
 N7B-C42B \\sim N7A-C42A
 with sigma of 0.02
 C41B-C42B \\sim C41A-C42A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S2A \\sim F4A \\sim F5A \\sim F6A \\sim O7 \\sim O8 \\sim O9 \\sim C40A \\sim
S2C \\sim O4C \\sim F4C \\sim O5C \\sim F5C \\sim F6C \\sim O6C \\sim C40C
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O7A \\sim O8A \\sim O9A \\sim
C40B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N7B \\sim C41B \\sim C42B \\sim N7A \\sim C41A \\sim C42A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C41B) \\sim Ueq, Uanis(N7B) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(N7B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42B)=1-FVAR(1)
 Sof(N7A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=FVAR(1)
 Fixed Sof: S2A(0.525) F4A(0.525) F5A(0.525) F6A(0.525) O7(0.525) O8(0.525)
 O9(0.525) C40A(0.525) S2C(0.05) O4C(0.05) F4C(0.05) O5C(0.05) F5C(0.05)
 F6C(0.05) O6C(0.05) C40C(0.05) S2B(0.425) F4B(0.425) F5B(0.425) F6B(0.425)
 O7A(0.425) O8A(0.425) O9A(0.425) C40B(0.425)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C15(H15), C20(H20), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C41B(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69515(17) 0.78331(13) 0.81994(10) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.78740(14) 0.84122(11) 0.79586(8) 0.0229(3) Uani 1 1 d . . . . .
P1 P 0.58458(4) 0.68334(3) 0.77240(2) 0.02238(10) Uani 1 1 d . . . . .
P2 P 0.71670(4) 0.58755(3) 0.71024(2) 0.02240(10) Uani 1 1 d . . . . .
N2 N 0.68806(16) 0.81408(12) 0.89323(8) 0.0293(3) Uani 1 1 d . . . . .
C2 C 0.77718(19) 0.89168(15) 0.91555(11) 0.0306(4) Uani 1 1 d . . . . .
N3 N 0.80639(15) 0.39985(12) 0.74717(9) 0.0266(3) Uani 1 1 d . . . . .
C3 C 0.83906(17) 0.90892(13) 0.85458(10) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.60125(14) 0.40774(11) 0.76626(8) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.6045(2) 0.76405(19) 0.94250(12) 0.0445(5) Uani 1 1 d . . . . .
H4 H 0.539704 0.720464 0.908001 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6879(3) 0.6933(2) 0.99071(15) 0.0632(8) Uani 1 1 d . . . . .
H5A H 0.737903 0.649536 0.958469 0.095 Uiso 1 1 calc R U . . .
H5B H 0.631102 0.651674 1.016444 0.095 Uiso 1 1 calc R U . . .
H5C H 0.748511 0.733120 1.028380 0.095 Uiso 1 1 calc R U . . .
N5 N -0.05302(18) 0.60889(16) 0.57550(11) 0.0448(5) Uani 1 1 d . . . . .
N6 N 0.20009(19) 1.17687(14) 0.82260(12) 0.0408(4) Uani 1 1 d . . . . .
C6 C 0.5251(3) 0.8400(3) 0.98572(15) 0.0593(7) Uani 1 1 d . . . . .
H6A H 0.581487 0.872377 1.029151 0.089 Uiso 1 1 calc R U . . .
H6B H 0.452093 0.804809 1.003490 0.089 Uiso 1 1 calc R U . . .
H6C H 0.490574 0.891516 0.952295 0.089 Uiso 1 1 calc R U . . .
C7 C 0.8017(2) 0.9436(2) 0.99304(12) 0.0472(6) Uani 1 1 d . . . . .
H7A H 0.873722 0.992763 0.995171 0.071 Uiso 1 1 calc R U . . .
H7B H 0.825246 0.893443 1.029819 0.071 Uiso 1 1 calc R U . . .
H7C H 0.722300 0.978664 1.005011 0.071 Uiso 1 1 calc R U . . .
C8 C 0.94858(19) 0.98182(14) 0.85189(11) 0.0312(4) Uani 1 1 d . . . . .
H8A H 1.032471 0.948252 0.864118 0.047 Uiso 1 1 calc R U . . .
H8B H 0.941614 1.039492 0.888716 0.047 Uiso 1 1 calc R U . . .
H8C H 0.943722 1.005691 0.801076 0.047 Uiso 1 1 calc R U . . .
C9 C 0.82509(17) 0.83278(13) 0.71809(10) 0.0255(3) Uani 1 1 d . . . . .
H9 H 0.772984 0.774932 0.690015 0.031 Uiso 1 1 calc R U . . .
C10 C 0.96871(19) 0.80559(15) 0.71842(12) 0.0327(4) Uani 1 1 d . . . . .
H10A H 1.023831 0.863383 0.740515 0.049 Uiso 1 1 calc R U . . .
H10B H 0.986681 0.788447 0.666466 0.049 Uiso 1 1 calc R U . . .
H10C H 0.988152 0.747419 0.748478 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7858(2) 0.92690(15) 0.67657(11) 0.0325(4) Uani 1 1 d . . . . .
H11A H 0.702767 0.952386 0.691618 0.049 Uiso 1 1 calc R U . . .
H11B H 0.775187 0.909425 0.621910 0.049 Uiso 1 1 calc R U . . .
H11C H 0.854102 0.979197 0.689579 0.049 Uiso 1 1 calc R U . . .
C12 C 0.69963(17) 0.46026(13) 0.74271(9) 0.0238(3) Uani 1 1 d . . . . .
C13 C 0.64661(19) 0.31427(14) 0.78615(10) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.77479(19) 0.30936(14) 0.77435(11) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.46662(17) 0.44623(14) 0.76997(10) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.460122 0.509962 0.743242 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4450(2) 0.47497(17) 0.85171(12) 0.0371(4) Uani 1 1 d . . . . .
H16A H 0.360942 0.509312 0.852626 0.056 Uiso 1 1 calc R U . . .
H16B H 0.516034 0.520304 0.875860 0.056 Uiso 1 1 calc R U . . .
H16C H 0.444226 0.413735 0.879138 0.056 Uiso 1 1 calc R U . . .
C17 C 0.36241(19) 0.37317(16) 0.72787(12) 0.0350(4) Uani 1 1 d . . . . .
H17A H 0.343035 0.320936 0.761004 0.052 Uiso 1 1 calc R U . . .
H17B H 0.394973 0.341317 0.682698 0.052 Uiso 1 1 calc R U . . .
H17C H 0.282384 0.410416 0.712906 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5669(2) 0.23356(16) 0.81345(13) 0.0383(4) Uani 1 1 d . . . . .
H18A H 0.517943 0.194854 0.770055 0.057 Uiso 1 1 calc R U . . .
H18B H 0.505392 0.264583 0.845751 0.057 Uiso 1 1 calc R U . . .
H18C H 0.625074 0.188228 0.842486 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8661(2) 0.22382(17) 0.78807(14) 0.0412(5) Uani 1 1 d . . . . .
H19A H 0.830199 0.178370 0.821346 0.062 Uiso 1 1 calc R U . . .
H19B H 0.951532 0.250326 0.812057 0.062 Uiso 1 1 calc R U . . .
H19C H 0.876639 0.186511 0.739833 0.062 Uiso 1 1 calc R U . . .
C20 C 0.93526(18) 0.42892(16) 0.72465(12) 0.0343(4) Uani 1 1 d . . . . .
H20 H 0.919411 0.493321 0.699400 0.041 Uiso 1 1 calc R U . . .
C21 C 1.0338(2) 0.4556(2) 0.79266(16) 0.0551(7) Uani 1 1 d . . . . .
H21A H 0.995944 0.504799 0.827186 0.083 Uiso 1 1 calc R U . . .
H21B H 1.112469 0.484874 0.776578 0.083 Uiso 1 1 calc R U . . .
H21C H 1.057260 0.394411 0.818570 0.083 Uiso 1 1 calc R U . . .
C22 C 0.9791(2) 0.3541(2) 0.66501(15) 0.0472(5) Uani 1 1 d . . . . .
H22A H 1.008486 0.292147 0.688167 0.071 Uiso 1 1 calc R U . . .
H22B H 1.051502 0.383757 0.642840 0.071 Uiso 1 1 calc R U . . .
H22C H 0.905665 0.338096 0.625379 0.071 Uiso 1 1 calc R U . . .
C23 C 0.61802(17) 0.57697(13) 0.61517(9) 0.0246(3) Uani 1 1 d . . . . .
H23A H 0.646704 0.632104 0.586331 0.030 Uiso 1 1 calc R U . . .
H23B H 0.640532 0.512353 0.588682 0.030 Uiso 1 1 calc R U . . .
C24 C 0.47128(17) 0.58088(13) 0.61109(9) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.41034(17) 0.66443(13) 0.64477(9) 0.0235(3) Uani 1 1 d . . . . .
C26 C 0.49673(16) 0.74657(13) 0.68906(9) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.563049 0.768422 0.656934 0.028 Uiso 1 1 calc R U . . .
C27 C 0.39437(18) 0.50262(14) 0.57133(10) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.435439 0.444959 0.550344 0.032 Uiso 1 1 calc R U . . .
C28 C 0.25889(18) 0.50816(14) 0.56216(10) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.207116 0.455353 0.534193 0.034 Uiso 1 1 calc R U . . .
C29 C 0.19944(18) 0.59195(14) 0.59438(10) 0.0278(4) Uani 1 1 d . . . . .
C30 C 0.27466(17) 0.66965(14) 0.63675(10) 0.0260(3) Uani 1 1 d . . . . .
H30 H 0.232991 0.725483 0.659814 0.031 Uiso 1 1 calc R U . . .
C31 C 0.05908(19) 0.60071(16) 0.58365(11) 0.0339(4) Uani 1 1 d . . . . .
C32 C 0.42692(16) 0.83897(13) 0.71804(10) 0.0231(3) Uani 1 1 d . . . . .
C33 C 0.42938(17) 0.92730(14) 0.68013(10) 0.0257(3) Uani 1 1 d . . . . .
H33 H 0.472746 0.927746 0.636248 0.031 Uiso 1 1 calc R U . . .
C34 C 0.36902(18) 1.01445(14) 0.70599(11) 0.0284(4) Uani 1 1 d . . . . .
H34 H 0.370845 1.074203 0.679936 0.034 Uiso 1 1 calc R U . . .
C35 C 0.30593(17) 1.01343(13) 0.77034(10) 0.0266(3) Uani 1 1 d . . . . .
C36 C 0.30091(17) 0.92513(14) 0.80821(10) 0.0271(3) Uani 1 1 d . . . . .
H36 H 0.257036 0.924608 0.851899 0.032 Uiso 1 1 calc R U . . .
C37 C 0.36046(17) 0.83853(13) 0.78146(10) 0.0259(3) Uani 1 1 d . . . . .
H37 H 0.356003 0.778180 0.806560 0.031 Uiso 1 1 calc R U . . .
C38 C 0.24562(19) 1.10411(14) 0.79886(11) 0.0313(4) Uani 1 1 d . . . . .
S2A S 0.9072(2) 0.26120(11) 1.05080(9) 0.0509(4) Uani 0.525 1 d D U P A -1
F4A F 0.7142(10) 0.3615(6) 0.9690(5) 0.088(3) Uani 0.525 1 d D U P A -1
F5A F 0.8188(5) 0.4473(4) 1.0511(2) 0.0674(13) Uani 0.525 1 d D U P A -1
F6A F 0.9071(5) 0.3997(3) 0.9536(2) 0.0670(10) Uani 0.525 1 d D U P A -1
O7 O 1.0229(12) 0.3056(15) 1.0937(9) 0.064(3) Uani 0.525 1 d D U P A -1
O8 O 0.8086(5) 0.2364(5) 1.0973(3) 0.0819(14) Uani 0.525 1 d D U P A -1
O9 O 0.9280(7) 0.1898(3) 0.9908(3) 0.0931(16) Uani 0.525 1 d D U P A -1
C40A C 0.8358(9) 0.3698(6) 1.0039(5) 0.0441(14) Uani 0.525 1 d D U P A -1
S2C S 0.8174(12) 0.2774(9) 1.0366(6) 0.0415(16) Uani 0.05 1 d D U P B -3
O4C O 0.740(5) 0.289(4) 0.9653(19) 0.059(5) Uani 0.05 1 d D U P B -3
F4C F 1.067(4) 0.314(4) 1.095(2) 0.051(5) Uani 0.05 1 d D U P B -3
O5C O 0.854(8) 0.185(3) 1.069(4) 0.057(4) Uani 0.05 1 d D U P B -3
F5C F 1.018(4) 0.280(3) 0.9722(18) 0.071(5) Uani 0.05 1 d D U P B -3
F6C F 0.984(4) 0.424(2) 1.0281(18) 0.062(4) Uani 0.05 1 d D U P B -3
O6C O 0.738(4) 0.292(4) 1.096(2) 0.057(5) Uani 0.05 1 d D U P B -3
C40C C 0.983(2) 0.325(2) 1.0346(18) 0.051(2) Uani 0.05 1 d D U P B -3
S2B S 0.88178(18) 0.28211(13) 1.08020(12) 0.0433(4) Uani 0.425 1 d D U P C -2
F4B F 0.7307(8) 0.3319(5) 0.9618(4) 0.0455(13) Uani 0.425 1 d D U P C -2
F5B F 0.8633(6) 0.4572(4) 1.0233(3) 0.0695(16) Uani 0.425 1 d D U P C -2
F6B F 0.9343(6) 0.3405(6) 0.9504(3) 0.0871(16) Uani 0.425 1 d D U P C -2
O7A O 1.0171(13) 0.3020(16) 1.1072(10) 0.050(2) Uani 0.425 1 d D U P C -2
O8A O 0.7868(5) 0.3188(5) 1.1262(3) 0.0631(12) Uani 0.425 1 d D U P C -2
O9A O 0.8548(10) 0.1810(4) 1.0435(5) 0.083(2) Uani 0.425 1 d D U P C -2
C40B C 0.8468(12) 0.3601(8) 1.0003(6) 0.0486(18) Uani 0.425 1 d D U P C -2
S1 S 0.45156(6) 0.77255(4) 0.44331(3) 0.03702(13) Uani 1 1 d . . . . .
O1 O 0.38327(19) 0.67803(12) 0.42147(11) 0.0518(4) Uani 1 1 d . . . . .
F1 F 0.23410(17) 0.86318(11) 0.39791(9) 0.0587(4) Uani 1 1 d . . . . .
O2 O 0.53335(17) 0.77664(13) 0.51494(9) 0.0462(4) Uani 1 1 d . . . . .
F2 F 0.25314(17) 0.82968(14) 0.51444(9) 0.0626(4) Uani 1 1 d . . . . .
O3 O 0.5086(2) 0.81630(15) 0.38383(10) 0.0573(5) Uani 1 1 d . . . . .
F3 F 0.36299(19) 0.95241(11) 0.48115(10) 0.0636(5) Uani 1 1 d . . . . .
C39 C 0.3192(3) 0.85890(17) 0.46063(12) 0.0426(5) Uani 1 1 d . . . . .
N7B N 1.099(3) 1.095(2) 0.5467(16) 0.124(7) Uani 0.197(6) 1 d D U P D -1
C41B C 0.9475(19) 0.9965(18) 0.4167(11) 0.084(3) Uani 0.197(6) 1 d D U P D -1
H41A H 0.996179 0.993040 0.372843 0.125 Uiso 0.197(6) 1 calc R U P D -1
H41B H 0.872254 1.041021 0.407684 0.125 Uiso 0.197(6) 1 calc R U P D -1
H41C H 0.916621 0.928598 0.424681 0.125 Uiso 0.197(6) 1 calc R U P D -1
C42B C 1.0435(13) 1.0412(12) 0.4916(9) 0.059(3) Uani 0.197(6) 1 d D U P D -1
N7A N 0.9415(4) 0.9388(4) 0.3619(3) 0.0942(15) Uani 0.803(6) 1 d D U P D 1
C41A C 0.8511(6) 0.8419(5) 0.4650(3) 0.0915(18) Uani 0.803(6) 1 d D U P D 1
H41D H 0.878650 0.771557 0.457428 0.137 Uiso 0.803(6) 1 calc R U P D 1
H41E H 0.755228 0.844775 0.457069 0.137 Uiso 0.803(6) 1 calc R U P D 1
H41F H 0.883143 0.868578 0.516613 0.137 Uiso 0.803(6) 1 calc R U P D 1
C42A C 0.9056(4) 0.9028(3) 0.4110(2) 0.0557(9) Uani 0.803(6) 1 d D U P D 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
C1 N1 1.349(2) . ?
C1 P1 1.8308(18) . ?
C1 N2 1.354(2) . ?
N1 C3 1.381(2) . ?
N1 C9 1.486(2) . ?
P1 P2 2.2073(6) . ?
P1 C26 1.8967(17) . ?
P2 C12 1.8403(18) . ?
P2 C23 1.8637(17) . ?
N2 C2 1.378(2) . ?
N2 C4 1.492(3) . ?
C2 C3 1.362(3) . ?
C2 C7 1.492(3) . ?
N3 C12 1.359(2) . ?
N3 C14 1.380(2) . ?
N3 C20 1.490(2) . ?
C3 C8 1.489(3) . ?
N4 C12 1.353(2) . ?
N4 C13 1.382(2) . ?
N4 C15 1.485(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.517(4) . ?
C4 C6 1.525(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C31 1.150(3) . ?
N6 C38 1.150(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.521(3) . ?
C9 C11 1.530(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.362(3) . ?
C13 C18 1.492(3) . ?
C14 C19 1.490(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.526(3) . ?
C15 C17 1.528(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.502(3) . ?
C20 C22 1.513(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(2) . ?
C24 C25 1.408(2) . ?
C24 C27 1.397(2) . ?
C25 C26 1.514(2) . ?
C25 C30 1.387(2) . ?
C26 H26 1.0000 . ?
C26 C32 1.513(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(3) . ?
C29 C30 1.402(2) . ?
C29 C31 1.438(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.398(2) . ?
C32 C37 1.395(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 C36 1.400(3) . ?
C35 C38 1.443(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
S2A O7 1.432(10) . ?
S2A O8 1.441(5) . ?
S2A O9 1.413(5) . ?
S2A C40A 1.830(8) . ?
F4A C40A 1.326(9) . ?
F5A C40A 1.307(9) . ?
F6A C40A 1.312(9) . ?
S2C O4C 1.434(15) . ?
S2C O5C 1.426(16) . ?
S2C O6C 1.422(15) . ?
S2C C40C 1.814(17) . ?
F4C C40C 1.319(15) . ?
F5C C40C 1.317(15) . ?
F6C C40C 1.328(15) . ?
S2B O7A 1.432(11) . ?
S2B O8A 1.418(5) . ?
S2B O9A 1.458(6) . ?
S2B C40B 1.827(11) . ?
F4B C40B 1.339(10) . ?
F5B C40B 1.325(10) . ?
F6B C40B 1.355(11) . ?
S1 O1 1.4382(18) . ?
S1 O2 1.4395(17) . ?
S1 O3 1.4343(17) . ?
S1 C39 1.822(2) . ?
F1 C39 1.339(3) . ?
F2 C39 1.325(3) . ?
F3 C39 1.327(3) . ?
N7B C42B 1.251(18) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C41B C42B 1.633(17) . ?
C41B N7A 1.19(2) . ?
C41B C42A 1.31(2) . ?
N7A C42A 1.131(5) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C41A C42A 1.465(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 132.75(13) . . ?
N1 C1 N2 107.27(15) . . ?
N2 C1 P1 119.93(13) . . ?
C1 N1 C3 109.09(15) . . ?
C1 N1 C9 124.70(14) . . ?
C3 N1 C9 126.21(15) . . ?
C1 P1 P2 102.59(6) . . ?
C1 P1 C26 102.98(8) . . ?
C26 P1 P2 98.08(6) . . ?
C12 P2 P1 105.12(6) . . ?
C12 P2 C23 102.65(8) . . ?
C23 P2 P1 99.23(6) . . ?
C1 N2 C2 109.28(16) . . ?
C1 N2 C4 124.15(16) . . ?
C2 N2 C4 126.36(16) . . ?
N2 C2 C7 125.41(19) . . ?
C3 C2 N2 107.04(16) . . ?
C3 C2 C7 127.53(18) . . ?
C12 N3 C14 109.30(16) . . ?
C12 N3 C20 123.98(16) . . ?
C14 N3 C20 126.71(16) . . ?
N1 C3 C8 125.46(17) . . ?
C2 C3 N1 107.33(16) . . ?
C2 C3 C8 127.09(17) . . ?
C12 N4 C13 109.23(15) . . ?
C12 N4 C15 124.56(15) . . ?
C13 N4 C15 126.21(15) . . ?
N2 C4 H4 106.5 . . ?
N2 C4 C5 109.3(2) . . ?
N2 C4 C6 112.2(2) . . ?
C5 C4 H4 106.5 . . ?
C5 C4 C6 115.3(2) . . ?
C6 C4 H4 106.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 106.6 . . ?
N1 C9 C10 111.38(14) . . ?
N1 C9 C11 111.25(15) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C11 113.90(16) . . ?
C11 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 118.13(13) . . ?
N4 C12 P2 134.88(13) . . ?
N4 C12 N3 106.99(15) . . ?
N4 C13 C18 125.52(18) . . ?
C14 C13 N4 107.39(16) . . ?
C14 C13 C18 127.07(18) . . ?
N3 C14 C19 125.50(18) . . ?
C13 C14 N3 107.08(16) . . ?
C13 C14 C19 127.42(18) . . ?
N4 C15 H15 106.8 . . ?
N4 C15 C16 110.60(15) . . ?
N4 C15 C17 111.97(15) . . ?
C16 C15 H15 106.8 . . ?
C16 C15 C17 113.48(16) . . ?
C17 C15 H15 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 105.4 . . ?
N3 C20 C21 111.26(18) . . ?
N3 C20 C22 112.11(17) . . ?
C21 C20 H20 105.4 . . ?
C21 C20 C22 116.19(19) . . ?
C22 C20 H20 105.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 107.8 . . ?
P2 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C24 C23 P2 118.22(12) . . ?
C24 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C25 C24 C23 120.58(15) . . ?
C27 C24 C23 119.76(16) . . ?
C27 C24 C25 119.63(16) . . ?
C24 C25 C26 118.18(15) . . ?
C30 C25 C24 119.86(16) . . ?
C30 C25 C26 121.95(16) . . ?
P1 C26 H26 108.8 . . ?
C25 C26 P1 104.99(11) . . ?
C25 C26 H26 108.8 . . ?
C32 C26 P1 109.09(11) . . ?
C32 C26 C25 116.03(14) . . ?
C32 C26 H26 108.8 . . ?
C24 C27 H27 119.6 . . ?
C28 C27 C24 120.72(17) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.28(16) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.92(17) . . ?
C28 C29 C31 120.20(16) . . ?
C30 C29 C31 118.88(17) . . ?
C25 C30 C29 119.54(17) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N5 C31 C29 179.2(2) . . ?
C33 C32 C26 118.92(16) . . ?
C37 C32 C26 121.91(15) . . ?
C37 C32 C33 119.17(16) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.67(17) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.42(17) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.56(17) . . ?
C34 C35 C38 119.98(17) . . ?
C36 C35 C38 119.46(17) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.44(17) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.71(16) . . ?
C36 C37 H37 119.6 . . ?
N6 C38 C35 178.5(2) . . ?
O7 S2A O8 112.9(7) . . ?
O7 S2A C40A 101.6(8) . . ?
O8 S2A C40A 102.3(4) . . ?
O9 S2A O7 115.8(9) . . ?
O9 S2A O8 117.0(4) . . ?
O9 S2A C40A 104.4(3) . . ?
F4A C40A S2A 118.6(7) . . ?
F5A C40A S2A 113.1(6) . . ?
F5A C40A F4A 98.1(7) . . ?
F5A C40A F6A 108.2(7) . . ?
F6A C40A S2A 112.1(6) . . ?
F6A C40A F4A 105.6(8) . . ?
O4C S2C C40C 110(3) . . ?
O5C S2C O4C 127(4) . . ?
O5C S2C C40C 97(4) . . ?
O6C S2C O4C 110(3) . . ?
O6C S2C O5C 85(4) . . ?
O6C S2C C40C 128(2) . . ?
F4C C40C S2C 117(3) . . ?
F4C C40C F6C 103(3) . . ?
F5C C40C S2C 104(2) . . ?
F5C C40C F4C 114(4) . . ?
F5C C40C F6C 108(3) . . ?
F6C C40C S2C 111(2) . . ?
O7A S2B O9A 114.2(10) . . ?
O7A S2B C40B 104.7(9) . . ?
O8A S2B O7A 118.0(9) . . ?
O8A S2B O9A 114.9(5) . . ?
O8A S2B C40B 100.3(4) . . ?
O9A S2B C40B 101.3(5) . . ?
F4B C40B S2B 109.1(7) . . ?
F4B C40B F6B 104.6(9) . . ?
F5B C40B S2B 110.3(7) . . ?
F5B C40B F4B 117.0(9) . . ?
F5B C40B F6B 105.8(9) . . ?
F6B C40B S2B 109.8(7) . . ?
O1 S1 O2 115.16(11) . . ?
O1 S1 C39 102.80(12) . . ?
O2 S1 C39 103.55(10) . . ?
O3 S1 O1 114.84(12) . . ?
O3 S1 O2 115.02(12) . . ?
O3 S1 C39 103.00(12) . . ?
F1 C39 S1 110.42(16) . . ?
F2 C39 S1 111.79(15) . . ?
F2 C39 F1 107.5(2) . . ?
F2 C39 F3 107.6(2) . . ?
F3 C39 S1 112.11(19) . . ?
F3 C39 F1 107.20(17) . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C42B C41B H41A 109.5 . . ?
C42B C41B H41B 109.5 . . ?
C42B C41B H41C 109.5 . . ?
N7A C41B H41A 48.0 . . ?
N7A C41B H41B 105.3 . . ?
N7A C41B H41C 66.2 . . ?
N7A C41B C42B 144.0(18) . . ?
N7A C41B C42A 53.6(10) . . ?
C42A C41B H41A 98.3 . . ?
C42A C41B H41B 108.9 . . ?
C42A C41B H41C 12.8 . . ?
C42A C41B C42B 120.4(16) . . ?
N7B C42B C41B 165.2(19) . . ?
C42A N7A C41B 68.4(12) . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C42A C41A H41D 109.5 . . ?
C42A C41A H41E 109.5 . . ?
C42A C41A H41F 109.5 . . ?
C41B C42A C41A 131.6(11) . . ?
N7A C42A C41B 58.1(9) . . ?
N7A C42A C41A 170.2(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
C1 N1 C3 C2 0.1(2) . . . . ?
C1 N1 C3 C8 176.34(17) . . . . ?
C1 N1 C9 C10 -118.89(18) . . . . ?
C1 N1 C9 C11 112.85(18) . . . . ?
C1 P1 C26 C25 176.28(11) . . . . ?
C1 P1 C26 C32 -58.73(13) . . . . ?
C1 N2 C2 C3 0.4(2) . . . . ?
C1 N2 C2 C7 -178.0(2) . . . . ?
C1 N2 C4 C5 98.5(2) . . . . ?
C1 N2 C4 C6 -132.3(2) . . . . ?
N1 C1 P1 P2 46.83(18) . . . . ?
N1 C1 P1 C26 -54.67(19) . . . . ?
N1 C1 N2 C2 -0.3(2) . . . . ?
N1 C1 N2 C4 -175.30(19) . . . . ?
P1 C1 N1 C3 177.37(14) . . . . ?
P1 C1 N1 C9 -2.2(3) . . . . ?
P1 C1 N2 C2 -177.99(13) . . . . ?
P1 C1 N2 C4 7.0(3) . . . . ?
P1 P2 C12 N3 -146.91(12) . . . . ?
P1 P2 C12 N4 31.72(19) . . . . ?
P1 P2 C23 C24 -30.24(14) . . . . ?
P1 C26 C32 C33 139.00(13) . . . . ?
P1 C26 C32 C37 -40.91(19) . . . . ?
P2 P1 C26 C25 71.29(11) . . . . ?
P2 P1 C26 C32 -163.72(10) . . . . ?
P2 C23 C24 C25 57.1(2) . . . . ?
P2 C23 C24 C27 -125.09(15) . . . . ?
N2 C1 N1 C3 0.13(19) . . . . ?
N2 C1 N1 C9 -179.41(15) . . . . ?
N2 C1 P1 P2 -136.21(14) . . . . ?
N2 C1 P1 C26 122.29(15) . . . . ?
N2 C2 C3 N1 -0.3(2) . . . . ?
N2 C2 C3 C8 -176.45(17) . . . . ?
C2 N2 C4 C5 -75.6(3) . . . . ?
C2 N2 C4 C6 53.6(3) . . . . ?
C3 N1 C9 C10 61.6(2) . . . . ?
C3 N1 C9 C11 -66.6(2) . . . . ?
N4 C13 C14 N3 -0.1(2) . . . . ?
N4 C13 C14 C19 179.53(19) . . . . ?
C4 N2 C2 C3 175.2(2) . . . . ?
C4 N2 C2 C7 -3.2(3) . . . . ?
C7 C2 C3 N1 178.1(2) . . . . ?
C7 C2 C3 C8 1.9(3) . . . . ?
C9 N1 C3 C2 179.64(16) . . . . ?
C9 N1 C3 C8 -4.1(3) . . . . ?
C12 P2 C23 C24 77.66(14) . . . . ?
C12 N3 C14 C13 0.4(2) . . . . ?
C12 N3 C14 C19 -179.25(18) . . . . ?
C12 N3 C20 C21 105.0(2) . . . . ?
C12 N3 C20 C22 -123.0(2) . . . . ?
C12 N4 C13 C14 -0.2(2) . . . . ?
C12 N4 C13 C18 -178.70(18) . . . . ?
C12 N4 C15 C16 -105.43(19) . . . . ?
C12 N4 C15 C17 126.94(18) . . . . ?
C13 N4 C12 P2 -178.27(15) . . . . ?
C13 N4 C12 N3 0.46(19) . . . . ?
C13 N4 C15 C16 74.3(2) . . . . ?
C13 N4 C15 C17 -53.3(2) . . . . ?
C14 N3 C12 P2 178.43(12) . . . . ?
C14 N3 C12 N4 -0.55(19) . . . . ?
C14 N3 C20 C21 -75.9(3) . . . . ?
C14 N3 C20 C22 56.1(3) . . . . ?
C15 N4 C12 P2 1.5(3) . . . . ?
C15 N4 C12 N3 -179.77(15) . . . . ?
C15 N4 C13 C14 -179.96(16) . . . . ?
C15 N4 C13 C18 1.5(3) . . . . ?
C18 C13 C14 N3 178.33(18) . . . . ?
C18 C13 C14 C19 -2.0(3) . . . . ?
C20 N3 C12 P2 -2.4(2) . . . . ?
C20 N3 C12 N4 178.65(16) . . . . ?
C20 N3 C14 C13 -178.75(17) . . . . ?
C20 N3 C14 C19 1.6(3) . . . . ?
C23 P2 C12 N3 109.75(14) . . . . ?
C23 P2 C12 N4 -71.63(19) . . . . ?
C23 C24 C25 C26 -3.7(2) . . . . ?
C23 C24 C25 C30 176.25(16) . . . . ?
C23 C24 C27 C28 -175.26(16) . . . . ?
C24 C25 C26 P1 -64.85(17) . . . . ?
C24 C25 C26 C32 174.64(15) . . . . ?
C24 C25 C30 C29 -0.7(3) . . . . ?
C24 C27 C28 C29 -1.3(3) . . . . ?
C25 C24 C27 C28 2.6(3) . . . . ?
C25 C26 C32 C33 -102.73(18) . . . . ?
C25 C26 C32 C37 77.4(2) . . . . ?
C26 C25 C30 C29 179.27(16) . . . . ?
C26 C32 C33 C34 -178.51(15) . . . . ?
C26 C32 C37 C36 177.93(15) . . . . ?
C27 C24 C25 C26 178.50(15) . . . . ?
C27 C24 C25 C30 -1.5(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C27 C28 C29 C31 178.12(18) . . . . ?
C28 C29 C30 C25 2.0(3) . . . . ?
C30 C25 C26 P1 115.19(16) . . . . ?
C30 C25 C26 C32 -5.3(2) . . . . ?
C31 C29 C30 C25 -177.15(17) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C32 C37 C36 -2.0(3) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C33 C34 C35 C38 178.49(16) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C36 C37 C32 1.0(3) . . . . ?
C37 C32 C33 C34 1.4(2) . . . . ?
C38 C35 C36 C37 -179.06(17) . . . . ?
O7 S2A C40A F4A -168.4(10) . . . . ?
O7 S2A C40A F5A -54.4(10) . . . . ?
O7 S2A C40A F6A 68.2(10) . . . . ?
O8 S2A C40A F4A -51.6(8) . . . . ?
O8 S2A C40A F5A 62.4(7) . . . . ?
O8 S2A C40A F6A -175.0(6) . . . . ?
O9 S2A C40A F4A 70.9(8) . . . . ?
O9 S2A C40A F5A -175.1(6) . . . . ?
O9 S2A C40A F6A -52.5(7) . . . . ?
O4C S2C C40C F4C -177(4) . . . . ?
O4C S2C C40C F5C -51(4) . . . . ?
O4C S2C C40C F6C 65(4) . . . . ?
O5C S2C C40C F4C -44(4) . . . . ?
O5C S2C C40C F5C 83(4) . . . . ?
O5C S2C C40C F6C -161(4) . . . . ?
O6C S2C C40C F4C 45(4) . . . . ?
O6C S2C C40C F5C 172(3) . . . . ?
O6C S2C C40C F6C -72(4) . . . . ?
O7A S2B C40B F4B 167.7(11) . . . . ?
O7A S2B C40B F5B -62.5(12) . . . . ?
O7A S2B C40B F6B 53.7(12) . . . . ?
O8A S2B C40B F4B -69.6(8) . . . . ?
O8A S2B C40B F5B 60.3(8) . . . . ?
O8A S2B C40B F6B 176.4(7) . . . . ?
O9A S2B C40B F4B 48.7(9) . . . . ?
O9A S2B C40B F5B 178.5(8) . . . . ?
O9A S2B C40B F6B -65.3(8) . . . . ?
O1 S1 C39 F1 -59.92(19) . . . . ?
O1 S1 C39 F2 59.74(19) . . . . ?
O1 S1 C39 F3 -179.38(16) . . . . ?
O2 S1 C39 F1 179.87(16) . . . . ?
O2 S1 C39 F2 -60.47(19) . . . . ?
O2 S1 C39 F3 60.41(18) . . . . ?
O3 S1 C39 F1 59.7(2) . . . . ?
O3 S1 C39 F2 179.38(18) . . . . ?
O3 S1 C39 F3 -59.74(19) . . . . ?
C42B C41B N7A C42A 93(3) . . . . ?
C42B C41B C42A N7A -137(2) . . . . ?
C42B C41B C42A C41A 45(2) . . . . ?
N7A C41B C42B N7B 151(9) . . . . ?
N7A C41B C42A C41A -177.6(7) . . . . ?
C42A C41B C42B N7B -141(9) . . . . ?

_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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_jjw1379
_database_code_depnum_ccdc_archive 'CCDC 2501249'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(C0.333 F O S0.333), 3(C12 H14 F3.333 N1.333 P0.667)'
_chemical_formula_sum            'C38 H42 F16 N4 O6 P2 S2'
_chemical_formula_weight         1080.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H42F16N4O6P2S2
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/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                   33.48865(11)
_cell_length_b                   18.15171(6)
_cell_length_c                   22.02616(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.3847(3)
_cell_angle_gamma                90
_cell_volume                     13377.58(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    66949
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      76.5260
_cell_measurement_theta_min      2.6350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.592
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 5 0.0529
-2 0 -5 0.0529
-1 5 0 0.1031
1 -5 0 0.1031
1 0 0 0.0594
5 0 -3 0.0580
5 0 2 0.0624
0 -1 5 0.0700
0 1 -5 0.0700
-1 0 0 0.0586
-5 2 0 0.0769
-2 1 5 0.0728
5 -2 1 0.0884
5 -3 -2 0.0887
5 1 1 0.0645

_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.106
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
1.9983 0.0001 4.9964 -0.0846 -0.0008 -0.3554
-1.9983 -0.0001 -4.9964 0.0846 0.0008 0.3554
-0.9967 4.9971 -0.0009 -0.4101 -0.0368 0.1116
0.9967 -4.9971 0.0009 0.4101 0.0368 -0.1116
0.9993 -0.0001 -0.0000 0.0050 -0.0433 -0.0149
4.9969 -0.0009 -2.9979 0.0817 -0.2677 0.1208
4.9965 -0.0005 1.9985 -0.0129 -0.1820 -0.2047
-0.0009 -0.9990 4.9966 -0.0135 0.1017 -0.3449
0.0009 0.9990 -4.9966 0.0135 -0.1017 0.3449
-0.9993 0.0001 0.0000 -0.0050 0.0433 0.0149
-4.9956 1.9994 -0.0003 -0.1870 0.1842 0.1132
-1.9985 1.0000 4.9962 -0.1855 0.1562 -0.2764
4.9955 -1.9993 0.9996 0.1681 -0.1671 -0.1783
4.9952 -2.9990 -1.9981 0.3058 -0.2025 -0.0023
4.9971 0.9988 0.9990 -0.0750 -0.2151 -0.1203

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            164737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.803
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  13.00   0.50    1.50    --  -38.50  99.00 -30.00  148
  2  ω     34.00  82.00   0.50    1.50    --   42.75 -99.00-136.00   96
  3  ω    108.00 141.00   0.50    6.00    --  111.00  99.00 -30.00   66
  4  ω     61.00 107.00   0.50    6.00    --  111.00 -99.00-136.00   92
  5  ω   -108.00 -31.00   0.50    1.50    --  -38.50 -57.00-120.00  154
  6  ω     59.00  86.00   0.50    1.50    --   42.75  38.00   0.00   54
  7  ω     20.00 109.00   0.50    1.50    --   42.75  38.00 120.00  178
  8  ω     20.00 113.00   0.50    1.50    --   42.75  38.00-150.00  186
  9  ω     20.00  56.00   0.50    1.50    --   42.75  38.00   0.00   72
 10  ω     45.00  72.00   0.50    1.50    --   42.75 -99.00  90.00   54
 11  ω     95.00 173.00   0.50    6.00    --  111.00  30.00 150.00  156
 12  ω    143.00 170.00   0.50    6.00    --  111.00 125.00 -90.00   54
 13  ω     88.00 178.00   0.50    6.00    --  111.00  45.00  30.00  180
 14  ω     39.00 112.00   0.50    6.00    --  111.00-125.00-150.00  146
 15  ω    102.00 156.00   0.50    6.00    --  111.00 125.00  60.00  108
 16  ω     34.00 104.00   0.50    6.00    --  111.00 -94.00  60.00  140
 17  ω     41.00  72.00   0.50    6.00    --  111.00 -45.00 -60.00   62
 18  ω     54.00  81.00   0.50    6.00    --  111.00-125.00 -60.00   54
 19  ω     99.00 160.00   0.50    6.00    --  111.00 125.00-150.00  122
 20  ω     98.00 126.00   0.50    6.00    --  111.00 125.00 -90.00   56
 21  ω     45.00 107.00   0.50    6.00    --  111.00 -94.00  30.00  124
 22  ω     33.00 107.00   0.50    6.00    --  111.00 -94.00 120.00  148
 23  ω     35.00 107.00   0.50    6.00    --  111.00 -94.00 -90.00  144
 24  ω     64.00 112.00   0.50    6.00    --  111.00-125.00-120.00   96
 25  ω     66.00 107.00   0.50    6.00    --  111.00 -94.00 -30.00   82
 26  ω     87.00 139.00   0.50    6.00    --  111.00  45.00-150.00  104
 27  ω     97.00 160.00   0.50    6.00    --  111.00  30.00  90.00  126
 28  ω     30.00 107.00   0.50    6.00    --  111.00 -94.00-120.00  154
 29  ω     53.00 107.00   0.50    6.00    --  111.00 -94.00 -60.00  108
 30  ω     54.00  81.00   0.50    6.00    --  111.00-125.00-180.00   54
 31  ω     39.00  83.00   0.50    6.00    --  111.00-125.00   0.00   88
 32  ω     76.00 101.00   0.50    6.00    --  111.00 -45.00 -60.00   50
 33  ω     60.00  87.00   0.50    6.00    --  111.00 -94.00   0.00   54
 34  ω    113.00 146.00   0.50    6.00    --  111.00  77.00-150.00   66
 35  ω     85.00 133.00   0.50    6.00    --  111.00 -30.00-150.00   96
 36  ω     35.00  60.00   0.50    6.00    --  111.00 -94.00  90.00   50
 37  ω     82.00 107.00   0.50    6.00    --  111.00 -94.00  90.00   50
 38  ω     47.00  76.00   0.50    6.00    --  111.00 -30.00-150.00   58
;
_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      0.0049812000
_diffrn_orient_matrix_UB_12      -0.0810806000
_diffrn_orient_matrix_UB_13      -0.0189158000
_diffrn_orient_matrix_UB_21      -0.0432844000
_diffrn_orient_matrix_UB_22      -0.0160009000
_diffrn_orient_matrix_UB_23      0.0171474000
_diffrn_orient_matrix_UB_31      -0.0149130000
_diffrn_orient_matrix_UB_32      0.0193394000
_diffrn_orient_matrix_UB_33      -0.0651624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                25078
_reflns_number_total             28048
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2090
_refine_ls_number_reflns         28048
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0334
_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)+(0.0462P)²+6.9739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0894
_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. Uiso/Uaniso restraints and constraints
S7B \\sim F49B \\sim F50B \\sim F51B \\sim O19B \\sim O20B \\sim O21B \\sim C1B
\\sim S7A \\sim F49A \\sim F50A \\sim F51A \\sim O19A \\sim O20A \\sim O21A
\\sim C115: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O20B) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(F50A) \\sim Ueq,
Uanis(F49A) \\sim Ueq, Uanis(F51A) \\sim Ueq, Uanis(S7A) \\sim Ueq, Uanis(O21A)
\\sim Ueq, Uanis(O19B) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(F51B) \\sim Ueq, Uanis(F50B) \\sim Ueq, Uanis(F49B) \\sim Ueq, Uanis(S7B)
\\sim Ueq, Uanis(O21B) \\sim Ueq, Uanis(O19A) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1B) \\sim Ueq, Uanis(O21B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O19B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 S7B, F49B, F50B, F51B, O19B, O20B, O21B, C1B, S7A, F49A, F50A, F51A, O19A,
 O20A, O21A, C115
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S6B)=Sof(F46B)=Sof(F47B)=Sof(F48B)=Sof(O16B)=Sof(O17B)=Sof(O18B)=Sof(C1A)=
 1-FVAR(1)
 Sof(S6A)=Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=
 Sof(C114)=FVAR(1)
 Fixed Sof: S7B(0.25) F49B(0.25) F50B(0.25) F51B(0.25) O19B(0.25) O20B(0.25)
 O21B(0.25) C1B(0.25) S4(0.5) F40(0.5) F41(0.5) F42(0.5) O10(0.5) O11(0.5)
 O12(0.5) C112(0.5) S7A(0.25) F49A(0.25) F50A(0.25) F51A(0.25) O19A(0.25)
 O20A(0.25) O21A(0.25) C115(0.25)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C11(H11), C17(H17), C22(H22), C37(H37), C38(H38),
 C42(H42), C47(H47), C53(H53), C56(H56), C73(H73), C74(H74), C78(H78), C83(H83),
  C89(H89), C92(H92)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84626(2) 0.64835(2) 0.48433(2) 0.02392(8) Uani 1 1 d . . . . .
F31 F 0.77793(3) 0.70414(8) 0.51690(5) 0.0473(3) Uani 1 1 d . . . . .
F32 F 0.82806(3) 0.73133(6) 0.57704(4) 0.0322(2) Uani 1 1 d . . . . .
F33 F 0.80257(4) 0.62249(7) 0.57830(5) 0.0495(3) Uani 1 1 d . . . . .
O1 O 0.85083(5) 0.71483(8) 0.44981(7) 0.0466(4) Uani 1 1 d . . . . .
O2 O 0.88099(4) 0.62606(8) 0.51933(6) 0.0378(3) Uani 1 1 d . . . . .
O3 O 0.82517(4) 0.59070(9) 0.45177(6) 0.0417(3) Uani 1 1 d . . . . .
C109 C 0.81195(5) 0.67783(10) 0.54194(7) 0.0294(3) Uani 1 1 d . . . . .
S2 S 0.85446(2) 0.35475(2) 0.98557(2) 0.02133(7) Uani 1 1 d . . . . .
F34 F 0.78617(3) 0.31104(7) 1.02866(5) 0.0397(3) Uani 1 1 d . . . . .
F35 F 0.83827(3) 0.27782(6) 1.08284(5) 0.0343(2) Uani 1 1 d . . . . .
F36 F 0.81820(4) 0.39099(7) 1.08458(5) 0.0400(3) Uani 1 1 d . . . . .
O4 O 0.85366(4) 0.28774(7) 0.95040(6) 0.0339(3) Uani 1 1 d . . . . .
O5 O 0.89225(3) 0.37085(7) 1.01600(5) 0.0288(2) Uani 1 1 d . . . . .
O6 O 0.83446(4) 0.41612(7) 0.95568(5) 0.0301(2) Uani 1 1 d . . . . .
C110 C 0.82273(5) 0.33295(10) 1.04840(7) 0.0263(3) Uani 1 1 d . . . . .
S3 S 0.66898(2) 0.78254(2) 0.72530(2) 0.02320(8) Uani 1 1 d . . . . .
F37 F 0.63168(4) 0.78216(8) 0.82780(5) 0.0501(3) Uani 1 1 d . . . . .
F38 F 0.61110(5) 0.86516(9) 0.76490(8) 0.0711(5) Uani 1 1 d . . . . .
F39 F 0.59500(4) 0.75012(10) 0.74973(5) 0.0579(4) Uani 1 1 d . . . . .
O7 O 0.65517(4) 0.80264(7) 0.66485(5) 0.0318(3) Uani 1 1 d . . . . .
O8 O 0.69786(4) 0.83182(8) 0.75314(6) 0.0348(3) Uani 1 1 d . . . . .
O9 O 0.67724(5) 0.70554(8) 0.73486(7) 0.0416(3) Uani 1 1 d . . . . .
C111 C 0.62456(6) 0.79576(12) 0.76913(8) 0.0381(4) Uani 1 1 d . . . . .
S5 S 0.67408(2) 0.29593(2) 0.74248(2) 0.02338(8) Uani 1 1 d . . . . .
F43 F 0.66147(5) 0.21089(10) 0.83594(6) 0.0737(6) Uani 1 1 d . . . . .
F44 F 0.62317(3) 0.18737(6) 0.75768(5) 0.0348(2) Uani 1 1 d . . . . .
F45 F 0.68502(4) 0.15510(7) 0.75957(10) 0.0778(6) Uani 1 1 d . . . . .
O13 O 0.71564(3) 0.30334(7) 0.76160(5) 0.0254(2) Uani 1 1 d . . . . .
O14 O 0.64699(4) 0.34687(8) 0.76936(8) 0.0472(4) Uani 1 1 d . . . . .
O15 O 0.66654(4) 0.28400(10) 0.67864(6) 0.0449(4) Uani 1 1 d . . . . .
C113 C 0.66031(5) 0.20846(11) 0.77542(9) 0.0356(4) Uani 1 1 d . . . . .
P1 P 0.86712(2) 0.37609(2) 0.71990(2) 0.01488(7) Uani 1 1 d . . . . .
P2 P 0.81373(2) 0.37856(2) 0.80039(2) 0.01486(7) Uani 1 1 d . . . . .
F1 F 0.76822(3) 0.23431(5) 0.65409(4) 0.02459(18) Uani 1 1 d . . . . .
F2 F 0.71301(3) 0.27210(6) 0.56759(4) 0.0312(2) Uani 1 1 d . . . . .
F3 F 0.69721(3) 0.41586(6) 0.54400(4) 0.0318(2) Uani 1 1 d . . . . .
F4 F 0.73860(3) 0.52271(6) 0.60642(5) 0.0320(2) Uani 1 1 d . . . . .
F5 F 0.79572(3) 0.48643(5) 0.69003(4) 0.02638(19) Uani 1 1 d . . . . .
F6 F 0.86791(3) 0.51064(5) 0.81387(4) 0.02355(18) Uani 1 1 d . . . . .
F7 F 0.91954(3) 0.58723(5) 0.88547(4) 0.0305(2) Uani 1 1 d . . . . .
F8 F 0.97773(3) 0.51701(7) 0.95133(5) 0.0396(3) Uani 1 1 d . . . . .
F9 F 0.98203(3) 0.36674(7) 0.94902(5) 0.0383(2) Uani 1 1 d . . . . .
F10 F 0.93019(3) 0.28899(5) 0.87787(4) 0.02624(19) Uani 1 1 d . . . . .
N1 N 0.90314(4) 0.34260(7) 0.61367(5) 0.0178(2) Uani 1 1 d . . . . .
N2 N 0.91437(3) 0.25096(7) 0.67616(5) 0.0168(2) Uani 1 1 d . . . . .
N3 N 0.75630(3) 0.35211(6) 0.88206(5) 0.0151(2) Uani 1 1 d . . . . .
N4 N 0.78213(4) 0.24639(7) 0.85820(5) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.81521(4) 0.33575(8) 0.72260(6) 0.0167(3) Uani 1 1 d . . . . .
H1 H 0.816462 0.281928 0.725645 0.020 Uiso 1 1 calc R U . . .
C2 C 0.86870(4) 0.35259(8) 0.80374(6) 0.0159(2) Uani 1 1 d . . . . .
H2 H 0.872359 0.299586 0.810366 0.019 Uiso 1 1 calc R U . . .
C3 C 0.89558(4) 0.31651(8) 0.67006(6) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.92677(4) 0.29279(8) 0.58444(6) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.93467(4) 0.23601(8) 0.62411(6) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.88859(5) 0.41493(9) 0.58904(7) 0.0236(3) Uani 1 1 d . . . . .
H6 H 0.873588 0.438116 0.621184 0.028 Uiso 1 1 calc R U . . .
C7 C 0.85951(7) 0.40534(12) 0.53506(10) 0.0444(5) Uani 1 1 d . . . . .
H7A H 0.873588 0.387737 0.500855 0.067 Uiso 1 1 calc R U . . .
H7B H 0.847223 0.451823 0.525116 0.067 Uiso 1 1 calc R U . . .
H7C H 0.839284 0.370382 0.545005 0.067 Uiso 1 1 calc R U . . .
C8 C 0.92323(6) 0.46584(10) 0.57696(10) 0.0406(4) Uani 1 1 d . . . . .
H8A H 0.940861 0.468162 0.612411 0.061 Uiso 1 1 calc R U . . .
H8B H 0.913230 0.514240 0.567512 0.061 Uiso 1 1 calc R U . . .
H8C H 0.937556 0.447365 0.543305 0.061 Uiso 1 1 calc R U . . .
C9 C 0.93878(5) 0.29819(9) 0.51993(6) 0.0237(3) Uani 1 1 d . . . . .
H9A H 0.956484 0.258310 0.511210 0.035 Uiso 1 1 calc R U . . .
H9B H 0.952162 0.344231 0.513924 0.035 Uiso 1 1 calc R U . . .
H9C H 0.915420 0.295483 0.493253 0.035 Uiso 1 1 calc R U . . .
C10 C 0.96171(5) 0.17200(9) 0.61517(7) 0.0238(3) Uani 1 1 d . . . . .
H10A H 0.964800 0.164319 0.572498 0.036 Uiso 1 1 calc R U . . .
H10B H 0.950390 0.128687 0.632612 0.036 Uiso 1 1 calc R U . . .
H10C H 0.987340 0.181788 0.634636 0.036 Uiso 1 1 calc R U . . .
C11 C 0.90970(5) 0.20032(8) 0.72851(6) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.893376 0.226532 0.757444 0.024 Uiso 1 1 calc R U . . .
C12 C 0.94925(5) 0.18329(10) 0.76183(8) 0.0298(3) Uani 1 1 d . . . . .
H12A H 0.965001 0.152115 0.736994 0.045 Uiso 1 1 calc R U . . .
H12B H 0.944336 0.158624 0.799338 0.045 Uiso 1 1 calc R U . . .
H12C H 0.963417 0.228382 0.770203 0.045 Uiso 1 1 calc R U . . .
C13 C 0.88602(6) 0.13229(10) 0.70858(8) 0.0316(4) Uani 1 1 d . . . . .
H13A H 0.861459 0.147147 0.688118 0.047 Uiso 1 1 calc R U . . .
H13B H 0.880231 0.103291 0.743585 0.047 Uiso 1 1 calc R U . . .
H13C H 0.901442 0.103524 0.681466 0.047 Uiso 1 1 calc R U . . .
C14 C 0.78490(4) 0.31966(8) 0.84938(6) 0.0152(2) Uani 1 1 d . . . . .
C15 C 0.75134(4) 0.23228(8) 0.89627(6) 0.0191(3) Uani 1 1 d . . . . .
C16 C 0.73460(4) 0.29853(8) 0.91009(6) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.80785(4) 0.19059(8) 0.82958(7) 0.0203(3) Uani 1 1 d . . . . .
H17 H 0.827350 0.217873 0.806381 0.024 Uiso 1 1 calc R U . . .
C18 C 0.83164(6) 0.14559(10) 0.87692(8) 0.0364(4) Uani 1 1 d . . . . .
H18A H 0.814765 0.108304 0.893115 0.055 Uiso 1 1 calc R U . . .
H18B H 0.841239 0.177397 0.909147 0.055 Uiso 1 1 calc R U . . .
H18C H 0.853908 0.122721 0.858326 0.055 Uiso 1 1 calc R U . . .
C19 C 0.78382(5) 0.14325(9) 0.78407(7) 0.0250(3) Uani 1 1 d . . . . .
H19A H 0.766715 0.110716 0.805468 0.037 Uiso 1 1 calc R U . . .
H19B H 0.801745 0.114796 0.760539 0.037 Uiso 1 1 calc R U . . .
H19C H 0.767862 0.174436 0.757529 0.037 Uiso 1 1 calc R U . . .
C20 C 0.74060(5) 0.15854(9) 0.92006(7) 0.0280(3) Uani 1 1 d . . . . .
H20A H 0.760332 0.143387 0.950381 0.042 Uiso 1 1 calc R U . . .
H20B H 0.739610 0.123508 0.887375 0.042 Uiso 1 1 calc R U . . .
H20C H 0.714926 0.161106 0.937772 0.042 Uiso 1 1 calc R U . . .
C21 C 0.69874(5) 0.31204(9) 0.94644(7) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.685585 0.266104 0.953805 0.039 Uiso 1 1 calc R U . . .
H21B H 0.680690 0.344406 0.924402 0.039 Uiso 1 1 calc R U . . .
H21C H 0.706852 0.334315 0.984512 0.039 Uiso 1 1 calc R U . . .
C22 C 0.74963(4) 0.43335(8) 0.88525(6) 0.0175(3) Uani 1 1 d . . . . .
H22 H 0.774270 0.456811 0.872483 0.021 Uiso 1 1 calc R U . . .
C23 C 0.74290(5) 0.46026(9) 0.94947(7) 0.0231(3) Uani 1 1 d . . . . .
H23A H 0.749182 0.511772 0.952351 0.035 Uiso 1 1 calc R U . . .
H23B H 0.759820 0.433212 0.977783 0.035 Uiso 1 1 calc R U . . .
H23C H 0.715444 0.452753 0.958786 0.035 Uiso 1 1 calc R U . . .
C24 C 0.71675(5) 0.45590(8) 0.83918(7) 0.0233(3) Uani 1 1 d . . . . .
H24A H 0.692746 0.429225 0.846966 0.035 Uiso 1 1 calc R U . . .
H24B H 0.724938 0.444881 0.798924 0.035 Uiso 1 1 calc R U . . .
H24C H 0.711836 0.507806 0.842597 0.035 Uiso 1 1 calc R U . . .
C25 C 0.78445(4) 0.35869(8) 0.67505(6) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.76233(4) 0.30591(8) 0.64254(6) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.73345(4) 0.32439(9) 0.59822(7) 0.0230(3) Uani 1 1 d . . . . .
C28 C 0.72549(4) 0.39748(10) 0.58620(7) 0.0245(3) Uani 1 1 d . . . . .
C29 C 0.74650(5) 0.45148(9) 0.61764(7) 0.0236(3) Uani 1 1 d . . . . .
C30 C 0.77571(4) 0.43195(8) 0.66106(7) 0.0203(3) Uani 1 1 d . . . . .
C31 C 0.89691(4) 0.39662(8) 0.84374(6) 0.0160(3) Uani 1 1 d . . . . .
C32 C 0.89562(4) 0.47295(8) 0.84725(6) 0.0179(3) Uani 1 1 d . . . . .
C33 C 0.92205(5) 0.51340(9) 0.88354(6) 0.0220(3) Uani 1 1 d . . . . .
C34 C 0.95157(5) 0.47740(10) 0.91746(7) 0.0266(3) Uani 1 1 d . . . . .
C35 C 0.95369(5) 0.40198(10) 0.91571(7) 0.0258(3) Uani 1 1 d . . . . .
C36 C 0.92675(4) 0.36239(8) 0.87913(6) 0.0200(3) Uani 1 1 d . . . . .
P3 P 0.47449(2) 0.05444(2) 0.79732(2) 0.01714(7) Uani 1 1 d . . . . .
P4 P 0.52538(2) 0.05635(2) 0.71316(2) 0.01674(7) Uani 1 1 d . . . . .
F11 F 0.54386(3) -0.05750(5) 0.81914(4) 0.02576(18) Uani 1 1 d . . . . .
F12 F 0.59668(3) -0.10090(6) 0.90648(5) 0.0375(2) Uani 1 1 d . . . . .
F13 F 0.63876(3) -0.00017(8) 0.97375(5) 0.0436(3) Uani 1 1 d . . . . .
F14 F 0.62864(3) 0.14637(7) 0.95095(5) 0.0400(3) Uani 1 1 d . . . . .
F15 F 0.57533(3) 0.19115(6) 0.86425(4) 0.0299(2) Uani 1 1 d . . . . .
F16 F 0.42084(3) 0.16677(6) 0.63367(5) 0.0379(2) Uani 1 1 d . . . . .
F17 F 0.37089(4) 0.10628(8) 0.54953(5) 0.0480(3) Uani 1 1 d . . . . .
F18 F 0.36453(4) -0.04263(8) 0.54057(5) 0.0486(3) Uani 1 1 d . . . . .
F19 F 0.40984(4) -0.13042(7) 0.61578(5) 0.0457(3) Uani 1 1 d . . . . .
F20 F 0.46037(3) -0.07055(5) 0.69952(4) 0.0326(2) Uani 1 1 d . . . . .
N5 N 0.44497(4) 0.17411(7) 0.87477(5) 0.0193(2) Uani 1 1 d . . . . .
N6 N 0.40194(4) 0.09131(7) 0.84288(5) 0.0181(2) Uani 1 1 d . . . . .
N7 N 0.55491(4) 0.18750(7) 0.65011(5) 0.0205(2) Uani 1 1 d . . . . .
N8 N 0.59133(4) 0.08765(7) 0.64798(5) 0.0203(2) Uani 1 1 d . . . . .
C37 C 0.52629(4) 0.09462(8) 0.79289(6) 0.0184(3) Uani 1 1 d . . . . .
H37 H 0.525171 0.148560 0.792120 0.022 Uiso 1 1 calc R U . . .
C38 C 0.47135(4) 0.08619(8) 0.71457(6) 0.0180(3) Uani 1 1 d . . . . .
H38 H 0.469191 0.139962 0.712166 0.022 Uiso 1 1 calc R U . . .
C39 C 0.44029(4) 0.11459(8) 0.83856(6) 0.0176(3) Uani 1 1 d . . . . .
C40 C 0.40928(4) 0.18964(8) 0.90158(6) 0.0196(3) Uani 1 1 d . . . . .
C41 C 0.38224(4) 0.13771(8) 0.88144(6) 0.0194(3) Uani 1 1 d . . . . .
C42 C 0.48323(5) 0.21457(10) 0.88467(7) 0.0269(3) Uani 1 1 d . . . . .
H42 H 0.504129 0.183043 0.868768 0.032 Uiso 1 1 calc R U . . .
C43 C 0.48306(7) 0.28446(12) 0.84750(9) 0.0438(5) Uani 1 1 d . . . . .
H43A H 0.462557 0.316828 0.860961 0.066 Uiso 1 1 calc R U . . .
H43B H 0.477944 0.272692 0.805399 0.066 Uiso 1 1 calc R U . . .
H43C H 0.508575 0.308297 0.852498 0.066 Uiso 1 1 calc R U . . .
C44 C 0.49441(5) 0.22720(10) 0.95166(8) 0.0323(4) Uani 1 1 d . . . . .
H44A H 0.522304 0.239091 0.956202 0.049 Uiso 1 1 calc R U . . .
H44B H 0.489088 0.183303 0.974248 0.049 Uiso 1 1 calc R U . . .
H44C H 0.478867 0.267173 0.966722 0.049 Uiso 1 1 calc R U . . .
C45 C 0.40232(5) 0.25087(9) 0.94486(7) 0.0257(3) Uani 1 1 d . . . . .
H45A H 0.374335 0.262428 0.944290 0.039 Uiso 1 1 calc R U . . .
H45B H 0.417076 0.293530 0.933102 0.039 Uiso 1 1 calc R U . . .
H45C H 0.411069 0.236126 0.985110 0.039 Uiso 1 1 calc R U . . .
C46 C 0.33952(5) 0.13083(9) 0.89724(7) 0.0247(3) Uani 1 1 d . . . . .
H46A H 0.337091 0.093787 0.927976 0.037 Uiso 1 1 calc R U . . .
H46B H 0.323701 0.117099 0.861686 0.037 Uiso 1 1 calc R U . . .
H46C H 0.330266 0.177188 0.912242 0.037 Uiso 1 1 calc R U . . .
C47 C 0.38579(4) 0.02273(8) 0.81356(7) 0.0209(3) Uani 1 1 d . . . . .
H47 H 0.408014 0.000265 0.792679 0.025 Uiso 1 1 calc R U . . .
C48 C 0.37366(6) -0.03223(10) 0.86108(8) 0.0343(4) Uani 1 1 d . . . . .
H48A H 0.395390 -0.039209 0.890330 0.051 Uiso 1 1 calc R U . . .
H48B H 0.367116 -0.078396 0.841873 0.051 Uiso 1 1 calc R U . . .
H48C H 0.350782 -0.013939 0.881192 0.051 Uiso 1 1 calc R U . . .
C49 C 0.35336(5) 0.03847(10) 0.76485(8) 0.0324(4) Uani 1 1 d . . . . .
H49A H 0.329318 0.053255 0.783771 0.049 Uiso 1 1 calc R U . . .
H49B H 0.348265 -0.005193 0.741184 0.049 Uiso 1 1 calc R U . . .
H49C H 0.362024 0.077274 0.738878 0.049 Uiso 1 1 calc R U . . .
C50 C 0.55764(4) 0.11713(8) 0.67050(6) 0.0186(3) Uani 1 1 d . . . . .
C51 C 0.58635(5) 0.20175(9) 0.61329(7) 0.0235(3) Uani 1 1 d . . . . .
C52 C 0.60942(5) 0.13964(9) 0.61303(7) 0.0230(3) Uani 1 1 d . . . . .
C53 C 0.60623(5) 0.01086(9) 0.66049(7) 0.0254(3) Uani 1 1 d . . . . .
H53 H 0.587234 -0.011442 0.687730 0.030 Uiso 1 1 calc R U . . .
C54 C 0.60486(6) -0.03598(10) 0.60368(9) 0.0366(4) Uani 1 1 d . . . . .
H54A H 0.622457 -0.015532 0.574772 0.055 Uiso 1 1 calc R U . . .
H54B H 0.578070 -0.036901 0.586420 0.055 Uiso 1 1 calc R U . . .
H54C H 0.613194 -0.085233 0.613787 0.055 Uiso 1 1 calc R U . . .
C55 C 0.64634(6) 0.01125(11) 0.69526(9) 0.0373(4) Uani 1 1 d . . . . .
H55A H 0.655530 -0.038474 0.700926 0.056 Uiso 1 1 calc R U . . .
H55B H 0.643490 0.034094 0.734145 0.056 Uiso 1 1 calc R U . . .
H55C H 0.665362 0.038362 0.672685 0.056 Uiso 1 1 calc R U . . .
C56 C 0.52429(5) 0.24151(9) 0.66874(7) 0.0252(3) Uani 1 1 d . . . . .
H56 H 0.507707 0.216062 0.697780 0.030 Uiso 1 1 calc R U . . .
C57 C 0.54328(6) 0.30660(10) 0.70239(9) 0.0384(4) Uani 1 1 d . . . . .
H57A H 0.558821 0.334710 0.674994 0.058 Uiso 1 1 calc R U . . .
H57B H 0.560288 0.288970 0.735418 0.058 Uiso 1 1 calc R U . . .
H57C H 0.522715 0.337237 0.718019 0.058 Uiso 1 1 calc R U . . .
C58 C 0.49658(6) 0.26375(12) 0.61541(9) 0.0424(5) Uani 1 1 d . . . . .
H58A H 0.473773 0.289077 0.630213 0.064 Uiso 1 1 calc R U . . .
H58B H 0.487892 0.220512 0.593517 0.064 Uiso 1 1 calc R U . . .
H58C H 0.510582 0.295710 0.588847 0.064 Uiso 1 1 calc R U . . .
C59 C 0.59390(5) 0.27169(10) 0.58017(8) 0.0311(4) Uani 1 1 d . . . . .
H59A H 0.569463 0.299123 0.575453 0.047 Uiso 1 1 calc R U . . .
H59B H 0.603697 0.260557 0.540862 0.047 Uiso 1 1 calc R U . . .
H59C H 0.613414 0.300411 0.602869 0.047 Uiso 1 1 calc R U . . .
C60 C 0.64833(5) 0.13195(10) 0.58304(8) 0.0318(4) Uani 1 1 d . . . . .
H60A H 0.669454 0.150742 0.609481 0.048 Uiso 1 1 calc R U . . .
H60B H 0.647398 0.159249 0.545684 0.048 Uiso 1 1 calc R U . . .
H60C H 0.653181 0.080895 0.574668 0.048 Uiso 1 1 calc R U . . .
C61 C 0.55781(4) 0.06860(9) 0.83804(6) 0.0208(3) Uani 1 1 d . . . . .
C62 C 0.56474(4) -0.00597(9) 0.85001(7) 0.0220(3) Uani 1 1 d . . . . .
C63 C 0.59191(5) -0.02927(10) 0.89492(7) 0.0279(3) Uani 1 1 d . . . . .
C64 C 0.61334(5) 0.02232(12) 0.92899(7) 0.0314(4) Uani 1 1 d . . . . .
C65 C 0.60801(5) 0.09614(11) 0.91778(7) 0.0301(4) Uani 1 1 d . . . . .
C66 C 0.58056(4) 0.11867(10) 0.87266(7) 0.0246(3) Uani 1 1 d . . . . .
C67 C 0.44217(4) 0.05041(9) 0.67058(6) 0.0204(3) Uani 1 1 d . . . . .
C68 C 0.41837(5) 0.09322(10) 0.63124(7) 0.0254(3) Uani 1 1 d . . . . .
C69 C 0.39238(5) 0.06272(12) 0.58762(7) 0.0325(4) Uani 1 1 d . . . . .
C70 C 0.38936(5) -0.01255(12) 0.58292(7) 0.0341(4) Uani 1 1 d . . . . .
C71 C 0.41204(5) -0.05719(11) 0.62121(7) 0.0315(4) Uani 1 1 d . . . . .
C72 C 0.43801(5) -0.02531(9) 0.66405(7) 0.0240(3) Uani 1 1 d . . . . .
P5 P 0.80499(2) -0.11874(2) 0.79698(2) 0.01535(7) Uani 1 1 d . . . . .
P6 P 0.85928(2) -0.12268(2) 0.71749(2) 0.01536(7) Uani 1 1 d . . . . .
F21 F 0.91628(3) -0.23778(5) 0.86465(4) 0.02494(18) Uani 1 1 d . . . . .
F22 F 0.97413(3) -0.18033(7) 0.93808(4) 0.0355(2) Uani 1 1 d . . . . .
F23 F 0.97849(3) -0.03236(7) 0.95582(5) 0.0403(3) Uani 1 1 d . . . . .
F24 F 0.92472(3) 0.05847(6) 0.89731(5) 0.0356(2) Uani 1 1 d . . . . .
F25 F 0.86742(3) 0.00145(5) 0.82209(4) 0.02586(19) Uani 1 1 d . . . . .
F26 F 0.79091(3) -0.00248(5) 0.69018(4) 0.02712(19) Uani 1 1 d . . . . .
F27 F 0.73675(3) 0.04339(6) 0.60527(5) 0.0337(2) Uani 1 1 d . . . . .
F28 F 0.69377(3) -0.05639(7) 0.53712(4) 0.0369(2) Uani 1 1 d . . . . .
F29 F 0.70577(3) -0.20224(6) 0.55465(4) 0.0331(2) Uani 1 1 d . . . . .
F30 F 0.75719(3) -0.24958(5) 0.64337(4) 0.02687(19) Uani 1 1 d . . . . .
N9 N 0.74526(3) -0.14560(6) 0.87605(5) 0.0154(2) Uani 1 1 d . . . . .
N10 N 0.76598(4) -0.25133(7) 0.84261(5) 0.0180(2) Uani 1 1 d . . . . .
N11 N 0.89423(4) -0.15382(7) 0.61003(5) 0.0176(2) Uani 1 1 d . . . . .
N12 N 0.90559(4) -0.24749(7) 0.67008(5) 0.0173(2) Uani 1 1 d . . . . .
C73 C 0.85855(4) -0.15363(8) 0.79945(6) 0.0161(3) Uani 1 1 d . . . . .
H73 H 0.859226 -0.207507 0.802170 0.019 Uiso 1 1 calc R U . . .
C74 C 0.80576(4) -0.15646(8) 0.71714(6) 0.0177(3) Uani 1 1 d . . . . .
H74 H 0.805134 -0.210431 0.717937 0.021 Uiso 1 1 calc R U . . .
C75 C 0.77275(4) -0.17803(8) 0.84108(6) 0.0162(3) Uani 1 1 d . . . . .
C76 C 0.72070(4) -0.19901(8) 0.89863(6) 0.0181(3) Uani 1 1 d . . . . .
C77 C 0.73362(4) -0.26531(8) 0.87779(6) 0.0201(3) Uani 1 1 d . . . . .
C78 C 0.74126(4) -0.06435(8) 0.88490(6) 0.0176(3) Uani 1 1 d . . . . .
H78 H 0.766403 -0.042019 0.872998 0.021 Uiso 1 1 calc R U . . .
C79 C 0.73583(5) -0.04334(8) 0.95128(7) 0.0223(3) Uani 1 1 d . . . . .
H79A H 0.708404 -0.050295 0.960994 0.033 Uiso 1 1 calc R U . . .
H79B H 0.743066 0.007382 0.957362 0.033 Uiso 1 1 calc R U . . .
H79C H 0.752606 -0.073908 0.977143 0.033 Uiso 1 1 calc R U . . .
C80 C 0.70842(5) -0.03434(9) 0.84166(7) 0.0252(3) Uani 1 1 d . . . . .
H80A H 0.715451 -0.042957 0.800454 0.038 Uiso 1 1 calc R U . . .
H80B H 0.705456 0.017628 0.848218 0.038 Uiso 1 1 calc R U . . .
H80C H 0.683679 -0.058791 0.849097 0.038 Uiso 1 1 calc R U . . .
C81 C 0.68657(5) -0.18605(9) 0.93889(7) 0.0231(3) Uani 1 1 d . . . . .
H81A H 0.670140 -0.229364 0.939562 0.035 Uiso 1 1 calc R U . . .
H81B H 0.670940 -0.145214 0.923641 0.035 Uiso 1 1 calc R U . . .
H81C H 0.696695 -0.175259 0.979325 0.035 Uiso 1 1 calc R U . . .
C82 C 0.71537(5) -0.33892(9) 0.88744(8) 0.0299(3) Uani 1 1 d . . . . .
H82A H 0.698800 -0.336919 0.921937 0.045 Uiso 1 1 calc R U . . .
H82B H 0.736107 -0.374767 0.894615 0.045 Uiso 1 1 calc R U . . .
H82C H 0.699418 -0.352566 0.851986 0.045 Uiso 1 1 calc R U . . .
C83 C 0.79213(5) -0.30776(8) 0.81534(7) 0.0218(3) Uani 1 1 d . . . . .
H83 H 0.811357 -0.280762 0.791428 0.026 Uiso 1 1 calc R U . . .
C84 C 0.81643(6) -0.34850(10) 0.86477(8) 0.0341(4) Uani 1 1 d . . . . .
H84A H 0.829563 -0.313458 0.891443 0.051 Uiso 1 1 calc R U . . .
H84B H 0.836070 -0.378870 0.846445 0.051 Uiso 1 1 calc R U . . .
H84C H 0.798971 -0.378830 0.887565 0.051 Uiso 1 1 calc R U . . .
C85 C 0.76918(5) -0.35832(9) 0.77115(7) 0.0265(3) Uani 1 1 d . . . . .
H85A H 0.753935 -0.393068 0.793496 0.040 Uiso 1 1 calc R U . . .
H85B H 0.787672 -0.384289 0.746775 0.040 Uiso 1 1 calc R U . . .
H85C H 0.751463 -0.329489 0.745315 0.040 Uiso 1 1 calc R U . . .
C86 C 0.88619(4) -0.18231(8) 0.66533(6) 0.0165(3) Uani 1 1 d . . . . .
C87 C 0.92645(4) -0.25958(8) 0.61794(6) 0.0189(3) Uani 1 1 d . . . . .
C88 C 0.91889(4) -0.20114(8) 0.58025(6) 0.0188(3) Uani 1 1 d . . . . .
C89 C 0.90122(5) -0.30088(8) 0.72035(7) 0.0225(3) Uani 1 1 d . . . . .
H89 H 0.886869 -0.275268 0.751983 0.027 Uiso 1 1 calc R U . . .
C90 C 0.94143(5) -0.32419(10) 0.74912(7) 0.0300(3) Uani 1 1 d . . . . .
H90A H 0.954551 -0.356909 0.722104 0.045 Uiso 1 1 calc R U . . .
H90B H 0.937302 -0.348941 0.786861 0.045 Uiso 1 1 calc R U . . .
H90C H 0.957768 -0.281404 0.756512 0.045 Uiso 1 1 calc R U . . .
C91 C 0.87477(6) -0.36472(10) 0.69872(8) 0.0322(4) Uani 1 1 d . . . . .
H91A H 0.849414 -0.346034 0.683749 0.048 Uiso 1 1 calc R U . . .
H91B H 0.870781 -0.397706 0.731992 0.048 Uiso 1 1 calc R U . . .
H91C H 0.887445 -0.390660 0.666781 0.048 Uiso 1 1 calc R U . . .
C92 C 0.88038(5) -0.08029(8) 0.58762(7) 0.0229(3) Uani 1 1 d . . . . .
H92 H 0.862178 -0.061361 0.617642 0.028 Uiso 1 1 calc R U . . .
C93 C 0.85609(6) -0.08614(10) 0.52764(8) 0.0337(4) Uani 1 1 d . . . . .
H93A H 0.873330 -0.100488 0.495959 0.051 Uiso 1 1 calc R U . . .
H93B H 0.844225 -0.039249 0.517867 0.051 Uiso 1 1 calc R U . . .
H93C H 0.835450 -0.122352 0.531375 0.051 Uiso 1 1 calc R U . . .
C94 C 0.91540(6) -0.02715(9) 0.58713(8) 0.0333(4) Uani 1 1 d . . . . .
H94A H 0.928294 -0.025350 0.626852 0.050 Uiso 1 1 calc R U . . .
H94B H 0.905898 0.021089 0.576003 0.050 Uiso 1 1 calc R U . . .
H94C H 0.934136 -0.043610 0.558225 0.050 Uiso 1 1 calc R U . . .
C95 C 0.93261(5) -0.19141(9) 0.51710(7) 0.0260(3) Uani 1 1 d . . . . .
H95A H 0.956014 -0.220853 0.511728 0.039 Uiso 1 1 calc R U . . .
H95B H 0.938842 -0.140498 0.510449 0.039 Uiso 1 1 calc R U . . .
H95C H 0.911795 -0.206622 0.488536 0.039 Uiso 1 1 calc R U . . .
C96 C 0.95336(5) -0.32312(9) 0.60681(7) 0.0250(3) Uani 1 1 d . . . . .
H96A H 0.978333 -0.316113 0.629052 0.038 Uiso 1 1 calc R U . . .
H96B H 0.958035 -0.326415 0.564185 0.038 Uiso 1 1 calc R U . . .
H96C H 0.941047 -0.367778 0.620011 0.038 Uiso 1 1 calc R U . . .
C97 C 0.88918(4) -0.12023(8) 0.84218(6) 0.0167(3) Uani 1 1 d . . . . .
C98 C 0.91723(4) -0.16438(9) 0.87267(6) 0.0202(3) Uani 1 1 d . . . . .
C99 C 0.94702(5) -0.13571(10) 0.91049(7) 0.0249(3) Uani 1 1 d . . . . .
C100 C 0.94949(5) -0.06080(11) 0.91928(7) 0.0275(3) Uani 1 1 d . . . . .
C101 C 0.92226(5) -0.01470(9) 0.88973(7) 0.0245(3) Uani 1 1 d . . . . .
C102 C 0.89280(4) -0.04493(8) 0.85155(6) 0.0199(3) Uani 1 1 d . . . . .
C103 C 0.77652(4) -0.12792(8) 0.66955(6) 0.0191(3) Uani 1 1 d . . . . .
C104 C 0.77015(4) -0.05367(9) 0.65809(7) 0.0219(3) Uani 1 1 d . . . . .
C105 C 0.74248(5) -0.02884(10) 0.61411(7) 0.0256(3) Uani 1 1 d . . . . .
C106 C 0.72083(5) -0.07964(10) 0.57958(7) 0.0271(3) Uani 1 1 d . . . . .
C107 C 0.72656(5) -0.15348(10) 0.58885(7) 0.0258(3) Uani 1 1 d . . . . .
C108 C 0.75375(4) -0.17705(9) 0.63394(7) 0.0221(3) Uani 1 1 d . . . . .
S6A S 1.01151(4) 0.38085(6) 0.75000(5) 0.0270(2) Uani 0.726(2) 1 d . . P A 1
F46A F 0.95205(4) 0.47527(10) 0.73896(7) 0.0409(4) Uani 0.726(2) 1 d . . P A 1
F47A F 1.0054(4) 0.5116(7) 0.7014(4) 0.0329(14) Uani 0.726(2) 1 d . . P A 1
F48A F 1.0021(5) 0.5135(7) 0.7962(5) 0.035(2) Uani 0.726(2) 1 d . . P A 1
O16A O 0.99470(11) 0.3513(2) 0.8047(2) 0.0505(10) Uani 0.726(2) 1 d . . P A 1
O17A O 1.05405(5) 0.39280(11) 0.75550(8) 0.0335(4) Uani 0.726(2) 1 d . . P A 1
O18A O 0.99714(8) 0.3494(2) 0.69339(18) 0.0439(8) Uani 0.726(2) 1 d . . P A 1
C114 C 0.99198(10) 0.47477(14) 0.74571(11) 0.0262(5) Uani 0.726(2) 1 d . . P A
1
S6B S 0.99674(10) 0.38128(17) 0.75559(15) 0.0312(6) Uani 0.274(2) 1 d . . P A 2
F46B F 1.0044(8) 0.5081(18) 0.6891(10) 0.027(3) Uani 0.274(2) 1 d . . P A 2
F47B F 1.05304(11) 0.4825(2) 0.75581(18) 0.0379(10) Uani 0.274(2) 1 d . . P A 2
F48B F 0.9961(14) 0.5177(18) 0.7937(15) 0.032(4) Uani 0.274(2) 1 d . . P A 2
O16B O 1.0103(3) 0.3614(6) 0.8118(6) 0.047(2) Uani 0.274(2) 1 d . . P A 2
O17B O 1.0148(3) 0.3460(5) 0.7044(4) 0.053(2) Uani 0.274(2) 1 d . . P A 2
O18B O 0.95407(14) 0.3879(3) 0.7476(2) 0.0349(12) Uani 0.274(2) 1 d . . P A 2
C1A C 1.0131(3) 0.4771(4) 0.7500(3) 0.0263(14) Uani 0.274(2) 1 d . . P A 2
S7B S 0.5228(4) 0.4906(7) 0.5278(5) 0.030(3) Uani 0.25 1 d . U P B -2
F49B F 0.4854(6) 0.5690(6) 0.4423(5) 0.128(5) Uani 0.25 1 d . U P B -2
F50B F 0.4483(5) 0.4738(10) 0.4787(11) 0.093(6) Uani 0.25 1 d . U P B -2
F51B F 0.4981(4) 0.4663(12) 0.4202(8) 0.037(4) Uani 0.25 1 d . U P B -2
O19B O 0.5396(4) 0.4212(7) 0.5086(8) 0.026(2) Uani 0.25 1 d . U P B -2
O20B O 0.5112(6) 0.4759(8) 0.5815(7) 0.039(3) Uani 0.25 1 d . U P B -2
O21B O 0.5502(8) 0.5418(12) 0.5096(12) 0.021(3) Uani 0.25 1 d . U P B -2
C1B C 0.4847(5) 0.5146(13) 0.4586(9) 0.039(3) Uani 0.25 1 d . U P B -2
S4 S 0.49594(8) 0.55097(13) 0.97947(8) 0.0252(3) Uani 0.5 1 d . . P C -1
F40 F 0.5355(4) 0.4316(8) 0.9965(7) 0.0401(18) Uani 0.5 1 d . . P C -1
F41 F 0.5075(2) 0.4653(3) 1.0789(4) 0.0341(17) Uani 0.5 1 d . . P C -1
F42 F 0.4736(4) 0.4175(7) 1.0015(6) 0.047(3) Uani 0.5 1 d . . P C -1
O10 O 0.4575(5) 0.5795(10) 1.0036(8) 0.0362(17) Uani 0.5 1 d . . P C -1
O11 O 0.4934(4) 0.5293(6) 0.9199(5) 0.073(4) Uani 0.5 1 d . . P C -1
O12 O 0.5321(5) 0.5932(8) 0.9963(6) 0.0325(15) Uani 0.5 1 d . . P C -1
C112 C 0.5041(5) 0.4607(8) 1.0098(6) 0.075(4) Uani 0.5 1 d . . P C -1
S7A S 0.4780(3) 0.4956(6) 0.4701(4) 0.0156(12) Uani 0.25 1 d . U P D -1
F49A F 0.5471(6) 0.552(2) 0.5173(14) 0.037(4) Uani 0.25 1 d . U P D -1
F50A F 0.5089(4) 0.5029(7) 0.5852(6) 0.039(4) Uani 0.25 1 d . U P D -1
F51A F 0.5391(5) 0.4342(9) 0.5085(11) 0.064(4) Uani 0.25 1 d . U P D -1
O19A O 0.4650(3) 0.5689(7) 0.4661(6) 0.039(2) Uani 0.25 1 d . U P D -1
O20A O 0.4979(7) 0.4489(11) 0.4283(11) 0.045(5) Uani 0.25 1 d . U P D -1
O21A O 0.4528(11) 0.442(2) 0.4969(13) 0.039(5) Uani 0.25 1 d . U P D -1
C115 C 0.5120(5) 0.5172(10) 0.5137(7) 0.046(3) Uani 0.25 1 d . U P D -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 O1 1.4380(14) . ?
S1 O2 1.4267(13) . ?
S1 O3 1.4375(14) . ?
S1 C109 1.8270(17) . ?
F31 C109 1.333(2) . ?
F32 C109 1.3406(19) . ?
F33 C109 1.331(2) . ?
S2 O4 1.4416(12) . ?
S2 O5 1.4373(11) . ?
S2 O6 1.4445(12) . ?
S2 C110 1.8231(16) . ?
F34 C110 1.3425(19) . ?
F35 C110 1.3471(19) . ?
F36 C110 1.333(2) . ?
S3 O7 1.4382(12) . ?
S3 O8 1.4361(12) . ?
S3 O9 1.4386(14) . ?
S3 C111 1.8225(19) . ?
F37 C111 1.327(2) . ?
F38 C111 1.340(3) . ?
F39 C111 1.347(2) . ?
S5 O13 1.4437(11) . ?
S5 O14 1.4399(15) . ?
S5 O15 1.4346(13) . ?
S5 C113 1.8132(19) . ?
F43 C113 1.333(2) . ?
F44 C113 1.3437(19) . ?
F45 C113 1.330(3) . ?
P1 P2 2.5702(5) . ?
P1 C1 1.8896(14) . ?
P1 C2 1.8938(13) . ?
P1 C3 1.8358(14) . ?
P2 C1 1.8840(14) . ?
P2 C2 1.8988(14) . ?
P2 C14 1.8238(14) . ?
F1 C26 1.3374(18) . ?
F2 C27 1.3364(18) . ?
F3 C28 1.3415(17) . ?
F4 C29 1.3407(19) . ?
F5 C30 1.3412(18) . ?
F6 C32 1.3465(17) . ?
F7 C33 1.3436(19) . ?
F8 C34 1.3367(18) . ?
F9 C35 1.3381(18) . ?
F10 C36 1.3377(18) . ?
N1 C3 1.3628(18) . ?
N1 C4 1.3787(18) . ?
N1 C6 1.4944(19) . ?
N2 C3 1.3501(19) . ?
N2 C5 1.3841(18) . ?
N2 C11 1.4879(18) . ?
N3 C14 1.3565(18) . ?
N3 C16 1.3755(18) . ?
N3 C22 1.4936(17) . ?
N4 C14 1.3477(18) . ?
N4 C15 1.3799(18) . ?
N4 C17 1.4868(18) . ?
C1 H1 0.9800 . ?
C1 C25 1.4970(18) . ?
C2 H2 0.9800 . ?
C2 C31 1.4962(18) . ?
C4 C5 1.370(2) . ?
C4 C9 1.4961(19) . ?
C5 C10 1.491(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.515(2) . ?
C6 C8 1.515(2) . ?
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 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.519(2) . ?
C11 C13 1.522(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.366(2) . ?
C15 C20 1.487(2) . ?
C16 C21 1.491(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.523(2) . ?
C17 C19 1.524(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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 . ?
C22 H22 0.9800 . ?
C22 C23 1.5222(19) . ?
C22 C24 1.5220(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.391(2) . ?
C25 C30 1.393(2) . ?
C26 C27 1.387(2) . ?
C27 C28 1.377(2) . ?
C28 C29 1.376(2) . ?
C29 C30 1.385(2) . ?
C31 C32 1.389(2) . ?
C31 C36 1.388(2) . ?
C32 C33 1.379(2) . ?
C33 C34 1.379(2) . ?
C34 C35 1.371(3) . ?
C35 C36 1.385(2) . ?
P3 P4 2.5700(5) . ?
P3 C37 1.8881(14) . ?
P3 C38 1.9104(14) . ?
P3 C39 1.8481(15) . ?
P4 C37 1.8877(14) . ?
P4 C38 1.8902(14) . ?
P4 C50 1.8308(15) . ?
F11 C62 1.3366(19) . ?
F12 C63 1.333(2) . ?
F13 C64 1.3391(18) . ?
F14 C65 1.342(2) . ?
F15 C66 1.339(2) . ?
F16 C68 1.339(2) . ?
F17 C69 1.340(2) . ?
F18 C70 1.3399(19) . ?
F19 C71 1.336(2) . ?
F20 C72 1.3404(19) . ?
N5 C39 1.3482(19) . ?
N5 C40 1.3840(19) . ?
N5 C42 1.4850(19) . ?
N6 C39 1.3589(18) . ?
N6 C41 1.3829(19) . ?
N6 C47 1.4935(18) . ?
N7 C50 1.3558(19) . ?
N7 C51 1.380(2) . ?
N7 C56 1.489(2) . ?
N8 C50 1.3608(19) . ?
N8 C52 1.3745(19) . ?
N8 C53 1.502(2) . ?
C37 H37 0.9800 . ?
C37 C61 1.4962(19) . ?
C38 H38 0.9800 . ?
C38 C67 1.4954(19) . ?
C40 C41 1.368(2) . ?
C40 C45 1.489(2) . ?
C41 C46 1.492(2) . ?
C42 H42 0.9800 . ?
C42 C43 1.510(3) . ?
C42 C44 1.525(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.514(2) . ?
C47 C49 1.521(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.367(2) . ?
C51 C59 1.491(2) . ?
C52 C60 1.492(2) . ?
C53 H53 0.9800 . ?
C53 C54 1.512(2) . ?
C53 C55 1.518(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C57 1.520(2) . ?
C56 C58 1.521(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.397(2) . ?
C61 C66 1.393(2) . ?
C62 C63 1.382(2) . ?
C63 C64 1.382(3) . ?
C64 C65 1.373(3) . ?
C65 C66 1.387(2) . ?
C67 C68 1.390(2) . ?
C67 C72 1.388(2) . ?
C68 C69 1.385(2) . ?
C69 C70 1.374(3) . ?
C70 C71 1.375(3) . ?
C71 C72 1.383(2) . ?
P5 P6 2.5772(5) . ?
P5 C73 1.9008(14) . ?
P5 C74 1.8884(14) . ?
P5 C75 1.8316(14) . ?
P6 C73 1.8918(14) . ?
P6 C74 1.8941(14) . ?
P6 C86 1.8410(14) . ?
F21 C98 1.3443(18) . ?
F22 C99 1.3431(18) . ?
F23 C100 1.3388(18) . ?
F24 C101 1.3407(19) . ?
F25 C102 1.3441(18) . ?
F26 C104 1.3437(18) . ?
F27 C105 1.338(2) . ?
F28 C106 1.3429(18) . ?
F29 C107 1.3385(18) . ?
F30 C108 1.3371(19) . ?
N9 C75 1.3586(18) . ?
N9 C76 1.3778(18) . ?
N9 C78 1.4944(17) . ?
N10 C75 1.3503(18) . ?
N10 C77 1.3815(19) . ?
N10 C83 1.4902(18) . ?
N11 C86 1.3604(18) . ?
N11 C88 1.3767(18) . ?
N11 C92 1.4903(18) . ?
N12 C86 1.3517(18) . ?
N12 C87 1.3865(18) . ?
N12 C89 1.4833(18) . ?
C73 H73 0.9800 . ?
C73 C97 1.4916(18) . ?
C74 H74 0.9800 . ?
C74 C103 1.4969(19) . ?
C76 C77 1.365(2) . ?
C76 C81 1.4941(19) . ?
C77 C82 1.488(2) . ?
C78 H78 0.9800 . ?
C78 C79 1.5290(19) . ?
C78 C80 1.5252(19) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83 0.9800 . ?
C83 C84 1.523(2) . ?
C83 C85 1.523(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C87 C88 1.364(2) . ?
C87 C96 1.490(2) . ?
C88 C95 1.4933(19) . ?
C89 H89 0.9800 . ?
C89 C90 1.524(2) . ?
C89 C91 1.523(2) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92 0.9800 . ?
C92 C93 1.526(2) . ?
C92 C94 1.519(2) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.387(2) . ?
C97 C102 1.387(2) . ?
C98 C99 1.375(2) . ?
C99 C100 1.376(3) . ?
C100 C101 1.381(2) . ?
C101 C102 1.383(2) . ?
C103 C104 1.386(2) . ?
C103 C108 1.394(2) . ?
C104 C105 1.388(2) . ?
C105 C106 1.381(2) . ?
C106 C107 1.368(3) . ?
C107 C108 1.387(2) . ?
S6A O16A 1.454(4) . ?
S6A O17A 1.441(2) . ?
S6A O18A 1.436(4) . ?
S6A C114 1.827(3) . ?
F46A C114 1.339(4) . ?
F47A C114 1.280(11) . ?
F48A C114 1.348(11) . ?
S6B O16B 1.351(12) . ?
S6B O17B 1.449(8) . ?
S6B O18B 1.438(6) . ?
S6B C1A 1.830(8) . ?
F46B C1A 1.47(3) . ?
F47B C1A 1.341(10) . ?
F48B C1A 1.36(4) . ?
S7B O19B 1.450(16) . ?
S7B O20B 1.288(17) . ?
S7B O21B 1.38(3) . ?
S7B C1B 1.99(2) . ?
F49B C1B 1.05(2) . ?
F50B C1B 1.51(2) . ?
F51B C1B 1.31(3) . ?
S4 O10 1.505(15) . ?
S4 O11 1.369(12) . ?
S4 O12 1.469(17) . ?
S4 C112 1.787(12) . ?
F40 C112 1.222(19) . ?
F41 C112 1.525(16) . ?
F42 C112 1.29(2) . ?
S7A O19A 1.401(15) . ?
S7A O20A 1.44(2) . ?
S7A O21A 1.43(3) . ?
S7A C115 1.51(2) . ?
F49A C115 1.34(3) . ?
F50A C115 1.60(2) . ?
F51A C115 1.76(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
O1 S1 C109 101.84(9) . . ?
O2 S1 O1 114.93(10) . . ?
O2 S1 O3 115.84(9) . . ?
O2 S1 C109 103.30(8) . . ?
O3 S1 O1 114.07(10) . . ?
O3 S1 C109 104.44(8) . . ?
F31 C109 S1 111.65(11) . . ?
F31 C109 F32 107.19(15) . . ?
F32 C109 S1 111.29(11) . . ?
F33 C109 S1 111.59(13) . . ?
F33 C109 F31 107.48(15) . . ?
F33 C109 F32 107.40(13) . . ?
O4 S2 O6 114.08(8) . . ?
O4 S2 C110 103.09(8) . . ?
O5 S2 O4 114.74(8) . . ?
O5 S2 O6 116.00(8) . . ?
O5 S2 C110 102.69(7) . . ?
O6 S2 C110 103.85(7) . . ?
F34 C110 S2 111.77(11) . . ?
F34 C110 F35 106.74(14) . . ?
F35 C110 S2 111.41(11) . . ?
F36 C110 S2 111.51(12) . . ?
F36 C110 F34 107.63(14) . . ?
F36 C110 F35 107.54(13) . . ?
O7 S3 O9 115.75(8) . . ?
O7 S3 C111 102.65(8) . . ?
O8 S3 O7 114.98(8) . . ?
O8 S3 O9 114.87(9) . . ?
O8 S3 C111 103.99(9) . . ?
O9 S3 C111 101.93(10) . . ?
F37 C111 S3 111.95(14) . . ?
F37 C111 F38 106.79(18) . . ?
F37 C111 F39 107.11(16) . . ?
F38 C111 S3 111.51(14) . . ?
F38 C111 F39 108.39(18) . . ?
F39 C111 S3 110.86(14) . . ?
O13 S5 C113 102.89(7) . . ?
O14 S5 O13 115.88(8) . . ?
O14 S5 C113 102.87(10) . . ?
O15 S5 O13 115.34(8) . . ?
O15 S5 O14 114.33(10) . . ?
O15 S5 C113 102.88(9) . . ?
F43 C113 S5 111.96(14) . . ?
F43 C113 F44 106.77(15) . . ?
F44 C113 S5 112.39(12) . . ?
F45 C113 S5 111.18(14) . . ?
F45 C113 F43 107.10(18) . . ?
F45 C113 F44 107.13(16) . . ?
C1 P1 P2 46.98(4) . . ?
C1 P1 C2 82.56(6) . . ?
C2 P1 P2 47.42(4) . . ?
C3 P1 P2 144.70(5) . . ?
C3 P1 C1 106.96(6) . . ?
C3 P1 C2 117.15(6) . . ?
C1 P2 P1 47.16(4) . . ?
C1 P2 C2 82.57(6) . . ?
C2 P2 P1 47.26(4) . . ?
C14 P2 P1 142.98(5) . . ?
C14 P2 C1 109.33(6) . . ?
C14 P2 C2 111.57(6) . . ?
C3 N1 C4 109.25(12) . . ?
C3 N1 C6 124.48(12) . . ?
C4 N1 C6 126.26(12) . . ?
C3 N2 C5 109.47(12) . . ?
C3 N2 C11 123.92(12) . . ?
C5 N2 C11 126.30(12) . . ?
C14 N3 C16 109.21(12) . . ?
C14 N3 C22 124.32(12) . . ?
C16 N3 C22 126.46(12) . . ?
C14 N4 C15 109.17(12) . . ?
C14 N4 C17 124.52(12) . . ?
C15 N4 C17 126.30(12) . . ?
P1 C1 H1 110.6 . . ?
P2 C1 P1 85.86(6) . . ?
P2 C1 H1 110.6 . . ?
C25 C1 P1 118.50(10) . . ?
C25 C1 P2 118.57(10) . . ?
C25 C1 H1 110.6 . . ?
P1 C2 P2 85.33(6) . . ?
P1 C2 H2 111.4 . . ?
P2 C2 H2 111.4 . . ?
C31 C2 P1 116.43(10) . . ?
C31 C2 P2 118.54(10) . . ?
C31 C2 H2 111.4 . . ?
N1 C3 P1 117.45(10) . . ?
N2 C3 P1 135.32(10) . . ?
N2 C3 N1 107.07(12) . . ?
N1 C4 C9 125.66(13) . . ?
C5 C4 N1 107.16(12) . . ?
C5 C4 C9 127.05(14) . . ?
N2 C5 C10 125.74(13) . . ?
C4 C5 N2 107.00(12) . . ?
C4 C5 C10 127.18(13) . . ?
N1 C6 H6 106.5 . . ?
N1 C6 C7 111.91(14) . . ?
N1 C6 C8 111.04(13) . . ?
C7 C6 H6 106.5 . . ?
C7 C6 C8 113.83(15) . . ?
C8 C6 H6 106.5 . . ?
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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 106.5 . . ?
N2 C11 C12 112.49(13) . . ?
N2 C11 C13 110.36(12) . . ?
C12 C11 H11 106.5 . . ?
C12 C11 C13 114.05(14) . . ?
C13 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 P2 117.53(10) . . ?
N4 C14 P2 134.83(11) . . ?
N4 C14 N3 107.32(12) . . ?
N4 C15 C20 125.38(14) . . ?
C16 C15 N4 107.21(12) . . ?
C16 C15 C20 127.32(14) . . ?
N3 C16 C21 125.23(13) . . ?
C15 C16 N3 107.04(12) . . ?
C15 C16 C21 127.69(14) . . ?
N4 C17 H17 106.7 . . ?
N4 C17 C18 111.76(12) . . ?
N4 C17 C19 111.32(12) . . ?
C18 C17 H17 106.7 . . ?
C18 C17 C19 113.25(13) . . ?
C19 C17 H17 106.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22 106.6 . . ?
N3 C22 C23 112.87(11) . . ?
N3 C22 C24 109.85(11) . . ?
C23 C22 H22 106.6 . . ?
C24 C22 H22 106.6 . . ?
C24 C22 C23 113.72(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C1 120.31(13) . . ?
C26 C25 C30 116.16(13) . . ?
C30 C25 C1 123.53(13) . . ?
F1 C26 C25 120.01(13) . . ?
F1 C26 C27 117.52(13) . . ?
C27 C26 C25 122.47(15) . . ?
F2 C27 C26 120.75(15) . . ?
F2 C27 C28 119.76(14) . . ?
C28 C27 C26 119.48(14) . . ?
F3 C28 C27 119.88(15) . . ?
F3 C28 C29 120.20(15) . . ?
C29 C28 C27 119.92(14) . . ?
F4 C29 C28 120.08(14) . . ?
F4 C29 C30 120.15(15) . . ?
C28 C29 C30 119.77(15) . . ?
F5 C30 C25 120.15(13) . . ?
F5 C30 C29 117.66(14) . . ?
C29 C30 C25 122.19(14) . . ?
C32 C31 C2 123.05(12) . . ?
C36 C31 C2 120.92(13) . . ?
C36 C31 C32 116.02(13) . . ?
F6 C32 C31 119.93(12) . . ?
F6 C32 C33 117.20(13) . . ?
C33 C32 C31 122.87(14) . . ?
F7 C33 C32 120.65(14) . . ?
F7 C33 C34 120.00(14) . . ?
C34 C33 C32 119.35(15) . . ?
F8 C34 C33 119.08(16) . . ?
F8 C34 C35 121.27(15) . . ?
C35 C34 C33 119.65(14) . . ?
F9 C35 C34 119.88(15) . . ?
F9 C35 C36 120.06(16) . . ?
C34 C35 C36 120.06(14) . . ?
F10 C36 C31 119.64(13) . . ?
F10 C36 C35 118.31(13) . . ?
C35 C36 C31 122.05(15) . . ?
C37 P3 P4 47.10(4) . . ?
C37 P3 C38 81.28(6) . . ?
C38 P3 P4 47.12(4) . . ?
C39 P3 P4 142.15(5) . . ?
C39 P3 C37 112.75(7) . . ?
C39 P3 C38 106.27(6) . . ?
C37 P4 P3 47.11(4) . . ?
C37 P4 C38 81.82(6) . . ?
C38 P4 P3 47.78(4) . . ?
C50 P4 P3 143.28(5) . . ?
C50 P4 C37 105.59(6) . . ?
C50 P4 C38 114.93(7) . . ?
C39 N5 C40 109.54(12) . . ?
C39 N5 C42 124.16(12) . . ?
C40 N5 C42 126.29(13) . . ?
C39 N6 C41 109.27(12) . . ?
C39 N6 C47 123.73(12) . . ?
C41 N6 C47 126.85(12) . . ?
C50 N7 C51 109.19(13) . . ?
C50 N7 C56 124.54(13) . . ?
C51 N7 C56 126.14(13) . . ?
C50 N8 C52 109.01(13) . . ?
C50 N8 C53 124.90(12) . . ?
C52 N8 C53 126.09(13) . . ?
P3 C37 H37 110.6 . . ?
P4 C37 P3 85.79(6) . . ?
P4 C37 H37 110.6 . . ?
C61 C37 P3 117.91(10) . . ?
C61 C37 P4 119.07(10) . . ?
C61 C37 H37 110.6 . . ?
P3 C38 H38 110.7 . . ?
P4 C38 P3 85.09(6) . . ?
P4 C38 H38 110.7 . . ?
C67 C38 P3 119.71(10) . . ?
C67 C38 P4 117.71(10) . . ?
C67 C38 H38 110.7 . . ?
N5 C39 P3 134.83(11) . . ?
N5 C39 N6 107.14(12) . . ?
N6 C39 P3 117.22(11) . . ?
N5 C40 C45 125.88(14) . . ?
C41 C40 N5 107.03(13) . . ?
C41 C40 C45 127.08(14) . . ?
N6 C41 C46 125.38(14) . . ?
C40 C41 N6 107.01(13) . . ?
C40 C41 C46 127.61(14) . . ?
N5 C42 H42 106.5 . . ?
N5 C42 C43 110.63(14) . . ?
N5 C42 C44 113.08(14) . . ?
C43 C42 H42 106.5 . . ?
C43 C42 C44 113.18(15) . . ?
C44 C42 H42 106.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C47 H47 106.3 . . ?
N6 C47 C48 110.67(12) . . ?
N6 C47 C49 112.56(13) . . ?
C48 C47 H47 106.3 . . ?
C48 C47 C49 114.03(14) . . ?
C49 C47 H47 106.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 P4 134.80(11) . . ?
N7 C50 N8 107.17(12) . . ?
N8 C50 P4 117.78(11) . . ?
N7 C51 C59 126.61(15) . . ?
C52 C51 N7 107.05(13) . . ?
C52 C51 C59 126.35(15) . . ?
N8 C52 C60 126.67(15) . . ?
C51 C52 N8 107.54(13) . . ?
C51 C52 C60 125.70(15) . . ?
N8 C53 H53 106.0 . . ?
N8 C53 C54 111.81(14) . . ?
N8 C53 C55 111.62(14) . . ?
C54 C53 H53 106.0 . . ?
C54 C53 C55 114.57(14) . . ?
C55 C53 H53 106.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 H56 106.6 . . ?
N7 C56 C57 111.55(14) . . ?
N7 C56 C58 111.54(14) . . ?
C57 C56 H56 106.6 . . ?
C57 C56 C58 113.56(16) . . ?
C58 C56 H56 106.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C37 122.59(14) . . ?
C66 C61 C37 120.84(15) . . ?
C66 C61 C62 116.50(14) . . ?
F11 C62 C61 120.18(13) . . ?
F11 C62 C63 117.70(15) . . ?
C63 C62 C61 122.08(15) . . ?
F12 C63 C62 120.35(16) . . ?
F12 C63 C64 120.11(15) . . ?
C64 C63 C62 119.52(17) . . ?
F13 C64 C63 119.53(18) . . ?
F13 C64 C65 120.26(17) . . ?
C65 C64 C63 120.20(15) . . ?
F14 C65 C64 120.34(15) . . ?
F14 C65 C66 120.05(17) . . ?
C64 C65 C66 119.60(16) . . ?
F15 C66 C61 119.99(14) . . ?
F15 C66 C65 117.89(15) . . ?
C65 C66 C61 122.08(16) . . ?
C68 C67 C38 120.21(14) . . ?
C72 C67 C38 123.86(14) . . ?
C72 C67 C68 115.87(14) . . ?
F16 C68 C67 119.99(14) . . ?
F16 C68 C69 117.54(15) . . ?
C69 C68 C67 122.45(17) . . ?
F17 C69 C68 120.28(18) . . ?
F17 C69 C70 120.23(16) . . ?
C70 C69 C68 119.48(17) . . ?
F18 C70 C69 119.97(18) . . ?
F18 C70 C71 119.84(19) . . ?
C69 C70 C71 120.18(15) . . ?
F19 C71 C70 120.27(16) . . ?
F19 C71 C72 120.54(18) . . ?
C70 C71 C72 119.16(17) . . ?
F20 C72 C67 119.66(14) . . ?
F20 C72 C71 117.48(15) . . ?
C71 C72 C67 122.85(16) . . ?
C73 P5 P6 47.05(4) . . ?
C74 P5 P6 47.14(4) . . ?
C74 P5 C73 81.74(6) . . ?
C75 P5 P6 142.39(5) . . ?
C75 P5 C73 111.44(6) . . ?
C75 P5 C74 108.18(6) . . ?
C73 P6 P5 47.34(4) . . ?
C73 P6 C74 81.83(6) . . ?
C74 P6 P5 46.96(4) . . ?
C86 P6 P5 144.86(5) . . ?
C86 P6 C73 116.56(6) . . ?
C86 P6 C74 107.15(6) . . ?
C75 N9 C76 109.18(12) . . ?
C75 N9 C78 124.62(12) . . ?
C76 N9 C78 126.10(12) . . ?
C75 N10 C77 109.35(12) . . ?
C75 N10 C83 124.41(12) . . ?
C77 N10 C83 125.99(12) . . ?
C86 N11 C88 109.53(12) . . ?
C86 N11 C92 124.50(12) . . ?
C88 N11 C92 125.85(12) . . ?
C86 N12 C87 109.36(12) . . ?
C86 N12 C89 124.59(12) . . ?
C87 N12 C89 125.71(12) . . ?
P5 C73 H73 110.7 . . ?
P6 C73 P5 85.61(6) . . ?
P6 C73 H73 110.7 . . ?
C97 C73 P5 120.39(10) . . ?
C97 C73 P6 116.46(10) . . ?
C97 C73 H73 110.7 . . ?
P5 C74 P6 85.90(6) . . ?
P5 C74 H74 110.2 . . ?
P6 C74 H74 110.2 . . ?
C103 C74 P5 119.52(10) . . ?
C103 C74 P6 118.83(10) . . ?
C103 C74 H74 110.2 . . ?
N9 C75 P5 118.31(10) . . ?
N10 C75 P5 134.06(11) . . ?
N10 C75 N9 107.12(12) . . ?
N9 C76 C81 125.91(13) . . ?
C77 C76 N9 107.25(12) . . ?
C77 C76 C81 126.84(13) . . ?
N10 C77 C82 125.55(14) . . ?
C76 C77 N10 107.08(13) . . ?
C76 C77 C82 127.28(14) . . ?
N9 C78 H78 106.9 . . ?
N9 C78 C79 112.69(11) . . ?
N9 C78 C80 109.71(11) . . ?
C79 C78 H78 106.9 . . ?
C80 C78 H78 106.9 . . ?
C80 C78 C79 113.37(12) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C83 H83 106.5 . . ?
N10 C83 C84 110.55(13) . . ?
N10 C83 C85 112.49(13) . . ?
C84 C83 H83 106.5 . . ?
C85 C83 H83 106.5 . . ?
C85 C83 C84 113.87(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N11 C86 P6 117.10(10) . . ?
N12 C86 P6 135.42(10) . . ?
N12 C86 N11 106.84(12) . . ?
N12 C87 C96 126.00(13) . . ?
C88 C87 N12 107.09(12) . . ?
C88 C87 C96 126.86(13) . . ?
N11 C88 C95 125.72(14) . . ?
C87 C88 N11 107.17(12) . . ?
C87 C88 C95 127.03(14) . . ?
N12 C89 H89 106.7 . . ?
N12 C89 C90 112.27(13) . . ?
N12 C89 C91 109.73(13) . . ?
C90 C89 H89 106.7 . . ?
C91 C89 H89 106.7 . . ?
C91 C89 C90 114.28(14) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N11 C92 H92 106.5 . . ?
N11 C92 C93 111.82(13) . . ?
N11 C92 C94 109.96(13) . . ?
C93 C92 H92 106.5 . . ?
C94 C92 H92 106.5 . . ?
C94 C92 C93 114.95(14) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C88 C95 H95A 109.5 . . ?
C88 C95 H95B 109.5 . . ?
C88 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C87 C96 H96A 109.5 . . ?
C87 C96 H96B 109.5 . . ?
C87 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C73 120.32(13) . . ?
C98 C97 C102 116.36(13) . . ?
C102 C97 C73 123.24(13) . . ?
F21 C98 C97 119.83(13) . . ?
F21 C98 C99 117.84(14) . . ?
C99 C98 C97 122.31(15) . . ?
F22 C99 C98 120.38(16) . . ?
F22 C99 C100 119.80(14) . . ?
C98 C99 C100 119.81(15) . . ?
F23 C100 C99 120.24(16) . . ?
F23 C100 C101 119.87(16) . . ?
C99 C100 C101 119.88(14) . . ?
F24 C101 C100 120.38(14) . . ?
F24 C101 C102 120.50(15) . . ?
C100 C101 C102 119.11(15) . . ?
F25 C102 C97 119.72(13) . . ?
F25 C102 C101 117.76(14) . . ?
C101 C102 C97 122.52(14) . . ?
C104 C103 C74 123.73(13) . . ?
C104 C103 C108 116.31(14) . . ?
C108 C103 C74 119.97(14) . . ?
F26 C104 C103 120.28(13) . . ?
F26 C104 C105 117.30(14) . . ?
C103 C104 C105 122.42(15) . . ?
F27 C105 C104 120.48(15) . . ?
F27 C105 C106 120.33(14) . . ?
C106 C105 C104 119.19(16) . . ?
F28 C106 C105 119.82(16) . . ?
F28 C106 C107 119.87(15) . . ?
C107 C106 C105 120.30(14) . . ?
F29 C107 C106 119.83(14) . . ?
F29 C107 C108 120.64(16) . . ?
C106 C107 C108 119.53(15) . . ?
F30 C108 C103 120.05(13) . . ?
F30 C108 C107 117.70(14) . . ?
C107 C108 C103 122.23(15) . . ?
O16A S6A C114 103.7(2) . . ?
O17A S6A O16A 113.7(2) . . ?
O17A S6A C114 102.38(15) . . ?
O18A S6A O16A 116.5(3) . . ?
O18A S6A O17A 115.27(17) . . ?
O18A S6A C114 102.7(2) . . ?
F46A C114 S6A 111.4(2) . . ?
F46A C114 F48A 107.7(8) . . ?
F47A C114 S6A 113.1(5) . . ?
F47A C114 F46A 107.0(5) . . ?
F47A C114 F48A 105.8(7) . . ?
F48A C114 S6A 111.6(7) . . ?
O16B S6B O17B 117.4(7) . . ?
O16B S6B O18B 115.4(5) . . ?
O16B S6B C1A 103.0(6) . . ?
O17B S6B C1A 103.4(5) . . ?
O18B S6B O17B 112.7(5) . . ?
O18B S6B C1A 102.2(4) . . ?
F46B C1A S6B 112.0(13) . . ?
F47B C1A S6B 111.3(5) . . ?
F47B C1A F46B 102.6(12) . . ?
F47B C1A F48B 110.0(19) . . ?
F48B C1A S6B 109.4(14) . . ?
F48B C1A F46B 111(2) . . ?
O19B S7B C1B 102.1(10) . . ?
O20B S7B O19B 102.9(12) . . ?
O20B S7B O21B 129.6(15) . . ?
O20B S7B C1B 122.7(14) . . ?
O21B S7B O19B 103.3(14) . . ?
O21B S7B C1B 92.4(12) . . ?
F49B C1B S7B 116.4(16) . . ?
F49B C1B F50B 126(2) . . ?
F49B C1B F51B 113(2) . . ?
F50B C1B S7B 99.6(13) . . ?
F51B C1B S7B 97.1(13) . . ?
F51B C1B F50B 99.3(18) . . ?
O10 S4 C112 107.7(8) . . ?
O11 S4 O10 114.6(9) . . ?
O11 S4 O12 114.2(7) . . ?
O11 S4 C112 95.6(6) . . ?
O12 S4 O10 116.1(9) . . ?
O12 S4 C112 105.8(8) . . ?
F40 C112 S4 115.3(12) . . ?
F40 C112 F41 103.5(12) . . ?
F40 C112 F42 112.7(15) . . ?
F41 C112 S4 109.0(9) . . ?
F42 C112 S4 113.3(11) . . ?
F42 C112 F41 101.5(10) . . ?
O19A S7A O20A 132.1(14) . . ?
O19A S7A O21A 119(2) . . ?
O19A S7A C115 91.1(11) . . ?
O20A S7A C115 101.6(13) . . ?
O21A S7A O20A 99(2) . . ?
O21A S7A C115 110.9(15) . . ?
S7A C115 F50A 120.2(14) . . ?
S7A C115 F51A 96.6(11) . . ?
F49A C115 S7A 143(2) . . ?
F49A C115 F50A 96.5(18) . . ?
F49A C115 F51A 87.7(19) . . ?
F50A C115 F51A 88.9(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
O1 S1 C109 F31 57.62(15) . . . . ?
O1 S1 C109 F32 -62.11(15) . . . . ?
O1 S1 C109 F33 177.93(13) . . . . ?
O2 S1 C109 F31 177.09(13) . . . . ?
O2 S1 C109 F32 57.37(15) . . . . ?
O2 S1 C109 F33 -62.59(14) . . . . ?
O3 S1 C109 F31 -61.35(15) . . . . ?
O3 S1 C109 F32 178.92(13) . . . . ?
O3 S1 C109 F33 58.96(14) . . . . ?
O4 S2 C110 F34 -56.11(14) . . . . ?
O4 S2 C110 F35 63.21(13) . . . . ?
O4 S2 C110 F36 -176.63(11) . . . . ?
O5 S2 C110 F34 -175.63(12) . . . . ?
O5 S2 C110 F35 -56.32(14) . . . . ?
O5 S2 C110 F36 63.84(12) . . . . ?
O6 S2 C110 F34 63.14(14) . . . . ?
O6 S2 C110 F35 -177.54(12) . . . . ?
O6 S2 C110 F36 -57.38(13) . . . . ?
O7 S3 C111 F37 -177.85(15) . . . . ?
O7 S3 C111 F38 -58.27(17) . . . . ?
O7 S3 C111 F39 62.61(16) . . . . ?
O8 S3 C111 F37 -57.72(17) . . . . ?
O8 S3 C111 F38 61.86(17) . . . . ?
O8 S3 C111 F39 -177.26(14) . . . . ?
O9 S3 C111 F37 61.99(17) . . . . ?
O9 S3 C111 F38 -178.43(15) . . . . ?
O9 S3 C111 F39 -57.55(16) . . . . ?
O13 S5 C113 F43 66.12(16) . . . . ?
O13 S5 C113 F44 -173.71(14) . . . . ?
O13 S5 C113 F45 -53.62(16) . . . . ?
O14 S5 C113 F43 -54.65(16) . . . . ?
O14 S5 C113 F44 65.53(16) . . . . ?
O14 S5 C113 F45 -174.39(15) . . . . ?
O15 S5 C113 F43 -173.70(15) . . . . ?
O15 S5 C113 F44 -53.53(17) . . . . ?
O15 S5 C113 F45 66.56(16) . . . . ?
P1 P2 C1 C25 -120.36(13) . . . . ?
P1 P2 C2 C31 117.64(12) . . . . ?
P1 P2 C14 N3 -174.48(7) . . . . ?
P1 P2 C14 N4 -1.93(19) . . . . ?
P1 C1 C25 C26 129.33(12) . . . . ?
P1 C1 C25 C30 -51.58(17) . . . . ?
P1 C2 C31 C32 56.62(16) . . . . ?
P1 C2 C31 C36 -122.25(12) . . . . ?
P2 P1 C1 C25 120.41(13) . . . . ?
P2 P1 C2 C31 -119.65(12) . . . . ?
P2 P1 C3 N1 142.59(8) . . . . ?
P2 P1 C3 N2 -42.64(19) . . . . ?
P2 C1 C25 C26 -129.01(12) . . . . ?
P2 C1 C25 C30 50.08(18) . . . . ?
P2 C2 C31 C32 -42.99(17) . . . . ?
P2 C2 C31 C36 138.15(12) . . . . ?
F1 C26 C27 F2 -1.3(2) . . . . ?
F1 C26 C27 C28 177.94(13) . . . . ?
F2 C27 C28 F3 0.2(2) . . . . ?
F2 C27 C28 C29 -179.97(13) . . . . ?
F3 C28 C29 F4 0.4(2) . . . . ?
F3 C28 C29 C30 -179.87(13) . . . . ?
F4 C29 C30 F5 -1.0(2) . . . . ?
F4 C29 C30 C25 178.81(13) . . . . ?
F6 C32 C33 F7 0.7(2) . . . . ?
F6 C32 C33 C34 -178.47(13) . . . . ?
F7 C33 C34 F8 -0.9(2) . . . . ?
F7 C33 C34 C35 179.35(14) . . . . ?
F8 C34 C35 F9 0.9(2) . . . . ?
F8 C34 C35 C36 -178.52(14) . . . . ?
F9 C35 C36 F10 -0.5(2) . . . . ?
F9 C35 C36 C31 -179.88(13) . . . . ?
N1 C4 C5 N2 2.26(15) . . . . ?
N1 C4 C5 C10 -174.62(14) . . . . ?
N4 C15 C16 N3 -2.12(15) . . . . ?
N4 C15 C16 C21 175.73(14) . . . . ?
C1 P1 C2 P2 -35.47(6) . . . . ?
C1 P1 C2 C31 -155.12(11) . . . . ?
C1 P1 C3 N1 106.07(11) . . . . ?
C1 P1 C3 N2 -79.16(15) . . . . ?
C1 P2 C2 P1 35.59(6) . . . . ?
C1 P2 C2 C31 153.23(11) . . . . ?
C1 P2 C14 N3 -131.51(10) . . . . ?
C1 P2 C14 N4 41.04(16) . . . . ?
C1 C25 C26 F1 0.6(2) . . . . ?
C1 C25 C26 C27 179.80(13) . . . . ?
C1 C25 C30 F5 1.1(2) . . . . ?
C1 C25 C30 C29 -178.66(13) . . . . ?
C2 P1 C1 P2 35.76(6) . . . . ?
C2 P1 C1 C25 156.17(12) . . . . ?
C2 P1 C3 N1 -163.69(10) . . . . ?
C2 P1 C3 N2 11.08(17) . . . . ?
C2 P2 C1 P1 -35.65(6) . . . . ?
C2 P2 C1 C25 -156.01(12) . . . . ?
C2 P2 C14 N3 138.98(10) . . . . ?
C2 P2 C14 N4 -48.46(15) . . . . ?
C2 C31 C32 F6 0.3(2) . . . . ?
C2 C31 C32 C33 -179.06(13) . . . . ?
C2 C31 C36 F10 -0.5(2) . . . . ?
C2 C31 C36 C35 178.84(13) . . . . ?
C3 P1 C1 P2 151.94(6) . . . . ?
C3 P1 C1 C25 -87.64(12) . . . . ?
C3 P1 C2 P2 -140.75(6) . . . . ?
C3 P1 C2 C31 99.60(11) . . . . ?
C3 N1 C4 C5 -1.50(16) . . . . ?
C3 N1 C4 C9 174.60(13) . . . . ?
C3 N1 C6 C7 -115.25(17) . . . . ?
C3 N1 C6 C8 116.34(16) . . . . ?
C3 N2 C5 C4 -2.26(16) . . . . ?
C3 N2 C5 C10 174.68(14) . . . . ?
C3 N2 C11 C12 -122.10(15) . . . . ?
C3 N2 C11 C13 109.29(16) . . . . ?
C4 N1 C3 P1 176.26(10) . . . . ?
C4 N1 C3 N2 0.11(15) . . . . ?
C4 N1 C6 C7 66.4(2) . . . . ?
C4 N1 C6 C8 -62.03(19) . . . . ?
C5 N2 C3 P1 -173.82(12) . . . . ?
C5 N2 C3 N1 1.33(15) . . . . ?
C5 N2 C11 C12 65.00(18) . . . . ?
C5 N2 C11 C13 -63.61(18) . . . . ?
C6 N1 C3 P1 -2.35(18) . . . . ?
C6 N1 C3 N2 -178.50(13) . . . . ?
C6 N1 C4 C5 177.08(13) . . . . ?
C6 N1 C4 C9 -6.8(2) . . . . ?
C9 C4 C5 N2 -173.77(13) . . . . ?
C9 C4 C5 C10 9.3(2) . . . . ?
C11 N2 C3 P1 12.2(2) . . . . ?
C11 N2 C3 N1 -172.61(12) . . . . ?
C11 N2 C5 C4 171.50(13) . . . . ?
C11 N2 C5 C10 -11.6(2) . . . . ?
C14 P2 C1 P1 -145.97(6) . . . . ?
C14 P2 C1 C25 93.68(12) . . . . ?
C14 P2 C2 P1 143.49(6) . . . . ?
C14 P2 C2 C31 -98.87(11) . . . . ?
C14 N3 C16 C15 2.50(15) . . . . ?
C14 N3 C16 C21 -175.41(13) . . . . ?
C14 N3 C22 C23 -136.12(13) . . . . ?
C14 N3 C22 C24 95.83(15) . . . . ?
C14 N4 C15 C16 1.01(15) . . . . ?
C14 N4 C15 C20 -175.73(14) . . . . ?
C14 N4 C17 C18 119.82(16) . . . . ?
C14 N4 C17 C19 -112.45(15) . . . . ?
C15 N4 C14 P2 -172.56(11) . . . . ?
C15 N4 C14 N3 0.53(15) . . . . ?
C15 N4 C17 C18 -61.92(19) . . . . ?
C15 N4 C17 C19 65.82(18) . . . . ?
C16 N3 C14 P2 172.60(9) . . . . ?
C16 N3 C14 N4 -1.88(15) . . . . ?
C16 N3 C22 C23 45.15(18) . . . . ?
C16 N3 C22 C24 -82.90(16) . . . . ?
C17 N4 C14 P2 6.0(2) . . . . ?
C17 N4 C14 N3 179.05(12) . . . . ?
C17 N4 C15 C16 -177.48(12) . . . . ?
C17 N4 C15 C20 5.8(2) . . . . ?
C20 C15 C16 N3 174.54(14) . . . . ?
C20 C15 C16 C21 -7.6(3) . . . . ?
C22 N3 C14 P2 -6.32(17) . . . . ?
C22 N3 C14 N4 179.21(11) . . . . ?
C22 N3 C16 C15 -178.61(12) . . . . ?
C22 N3 C16 C21 3.5(2) . . . . ?
C25 C26 C27 F2 179.46(13) . . . . ?
C25 C26 C27 C28 -1.3(2) . . . . ?
C26 C25 C30 F5 -179.73(12) . . . . ?
C26 C25 C30 C29 0.5(2) . . . . ?
C26 C27 C28 F3 -179.06(13) . . . . ?
C26 C27 C28 C29 0.7(2) . . . . ?
C27 C28 C29 F4 -179.43(13) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 F5 179.24(13) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
C30 C25 C26 F1 -178.53(12) . . . . ?
C30 C25 C26 C27 0.6(2) . . . . ?
C31 C32 C33 F7 -179.88(13) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C32 C31 C36 F10 -179.43(12) . . . . ?
C32 C31 C36 C35 -0.1(2) . . . . ?
C32 C33 C34 F8 178.29(14) . . . . ?
C32 C33 C34 C35 -1.5(2) . . . . ?
C33 C34 C35 F9 -179.33(14) . . . . ?
C33 C34 C35 C36 1.2(2) . . . . ?
C34 C35 C36 F10 178.89(14) . . . . ?
C34 C35 C36 C31 -0.4(2) . . . . ?
C36 C31 C32 F6 179.24(12) . . . . ?
C36 C31 C32 C33 -0.1(2) . . . . ?
P3 P4 C37 C61 119.74(13) . . . . ?
P3 P4 C38 C67 -121.12(13) . . . . ?
P3 P4 C50 N7 -34.24(19) . . . . ?
P3 P4 C50 N8 152.40(8) . . . . ?
P3 C37 C61 C62 48.82(18) . . . . ?
P3 C37 C61 C66 -127.97(13) . . . . ?
P3 C38 C67 C68 134.00(13) . . . . ?
P3 C38 C67 C72 -48.84(19) . . . . ?
P4 P3 C37 C61 -120.81(13) . . . . ?
P4 P3 C39 N5 -61.88(18) . . . . ?
P4 P3 C39 N6 129.97(9) . . . . ?
P4 C37 C61 C62 -52.68(18) . . . . ?
P4 C37 C61 C66 130.53(13) . . . . ?
P4 C38 C67 C68 -125.14(13) . . . . ?
P4 C38 C67 C72 52.02(18) . . . . ?
F11 C62 C63 F12 -0.1(2) . . . . ?
F11 C62 C63 C64 -178.29(14) . . . . ?
F12 C63 C64 F13 -0.3(2) . . . . ?
F12 C63 C64 C65 -179.00(15) . . . . ?
F13 C64 C65 F14 1.0(2) . . . . ?
F13 C64 C65 C66 -177.76(15) . . . . ?
F14 C65 C66 F15 -0.7(2) . . . . ?
F14 C65 C66 C61 -178.49(14) . . . . ?
F16 C68 C69 F17 0.3(2) . . . . ?
F16 C68 C69 C70 179.05(15) . . . . ?
F17 C69 C70 F18 -0.7(3) . . . . ?
F17 C69 C70 C71 178.65(15) . . . . ?
F18 C70 C71 F19 0.9(2) . . . . ?
F18 C70 C71 C72 178.95(15) . . . . ?
F19 C71 C72 F20 -0.3(2) . . . . ?
F19 C71 C72 C67 178.39(15) . . . . ?
N5 C40 C41 N6 0.19(16) . . . . ?
N5 C40 C41 C46 -179.91(14) . . . . ?
N7 C51 C52 N8 1.78(17) . . . . ?
N7 C51 C52 C60 -174.99(14) . . . . ?
C37 P3 C39 N5 -13.44(17) . . . . ?
C37 P3 C39 N6 178.40(10) . . . . ?
C37 P4 C38 P3 -37.07(6) . . . . ?
C37 P4 C38 C67 -158.18(12) . . . . ?
C37 P4 C50 N7 -70.37(16) . . . . ?
C37 P4 C50 N8 116.26(11) . . . . ?
C37 C61 C62 F11 2.5(2) . . . . ?
C37 C61 C62 C63 -175.18(14) . . . . ?
C37 C61 C66 F15 -2.3(2) . . . . ?
C37 C61 C66 C65 175.41(14) . . . . ?
C38 P3 C37 P4 -37.13(6) . . . . ?
C38 P3 C37 C61 -157.95(12) . . . . ?
C38 P3 C39 N5 -100.64(15) . . . . ?
C38 P3 C39 N6 91.21(12) . . . . ?
C38 P4 C37 P3 37.53(6) . . . . ?
C38 P4 C37 C61 157.27(12) . . . . ?
C38 P4 C50 N7 17.73(17) . . . . ?
C38 P4 C50 N8 -155.64(10) . . . . ?
C38 C67 C68 F16 -1.6(2) . . . . ?
C38 C67 C68 C69 176.65(14) . . . . ?
C38 C67 C72 F20 1.6(2) . . . . ?
C38 C67 C72 C71 -177.10(14) . . . . ?
C39 P3 C37 P4 -141.19(6) . . . . ?
C39 P3 C37 C61 97.99(12) . . . . ?
C39 N5 C40 C41 0.49(16) . . . . ?
C39 N5 C40 C45 179.61(14) . . . . ?
C39 N5 C42 C43 101.69(18) . . . . ?
C39 N5 C42 C44 -130.16(15) . . . . ?
C39 N6 C41 C40 -0.80(16) . . . . ?
C39 N6 C41 C46 179.30(14) . . . . ?
C39 N6 C47 C48 115.82(16) . . . . ?
C39 N6 C47 C49 -115.28(16) . . . . ?
C40 N5 C39 P3 -169.96(12) . . . . ?
C40 N5 C39 N6 -0.98(16) . . . . ?
C40 N5 C42 C43 -79.91(19) . . . . ?
C40 N5 C42 C44 48.2(2) . . . . ?
C41 N6 C39 P3 172.33(10) . . . . ?
C41 N6 C39 N5 1.10(16) . . . . ?
C41 N6 C47 C48 -59.19(19) . . . . ?
C41 N6 C47 C49 69.71(19) . . . . ?
C42 N5 C39 P3 8.7(2) . . . . ?
C42 N5 C39 N6 177.65(13) . . . . ?
C42 N5 C40 C41 -178.10(14) . . . . ?
C42 N5 C40 C45 1.0(2) . . . . ?
C45 C40 C41 N6 -178.91(14) . . . . ?
C45 C40 C41 C46 1.0(3) . . . . ?
C47 N6 C39 P3 -3.43(18) . . . . ?
C47 N6 C39 N5 -174.67(12) . . . . ?
C47 N6 C41 C40 174.80(13) . . . . ?
C47 N6 C41 C46 -5.1(2) . . . . ?
C50 P4 C37 P3 151.24(6) . . . . ?
C50 P4 C37 C61 -89.03(12) . . . . ?
C50 P4 C38 P3 -140.51(6) . . . . ?
C50 P4 C38 C67 98.37(12) . . . . ?
C50 N7 C51 C52 -2.15(16) . . . . ?
C50 N7 C51 C59 178.08(14) . . . . ?
C50 N7 C56 C57 116.47(16) . . . . ?
C50 N7 C56 C58 -115.37(17) . . . . ?
C50 N8 C52 C51 -0.80(17) . . . . ?
C50 N8 C52 C60 175.93(15) . . . . ?
C50 N8 C53 C54 114.29(16) . . . . ?
C50 N8 C53 C55 -115.89(16) . . . . ?
C51 N7 C50 P4 -172.20(12) . . . . ?
C51 N7 C50 N8 1.65(16) . . . . ?
C51 N7 C56 C57 -58.8(2) . . . . ?
C51 N7 C56 C58 69.4(2) . . . . ?
C52 N8 C50 P4 174.55(10) . . . . ?
C52 N8 C50 N7 -0.53(16) . . . . ?
C52 N8 C53 C54 -66.7(2) . . . . ?
C52 N8 C53 C55 63.2(2) . . . . ?
C53 N8 C50 P4 -6.25(19) . . . . ?
C53 N8 C50 N7 178.67(13) . . . . ?
C53 N8 C52 C51 -179.98(13) . . . . ?
C53 N8 C52 C60 -3.2(2) . . . . ?
C56 N7 C50 P4 11.9(2) . . . . ?
C56 N7 C50 N8 -174.27(13) . . . . ?
C56 N7 C51 C52 173.69(13) . . . . ?
C56 N7 C51 C59 -6.1(2) . . . . ?
C59 C51 C52 N8 -178.44(14) . . . . ?
C59 C51 C52 C60 4.8(3) . . . . ?
C61 C62 C63 F12 177.59(14) . . . . ?
C61 C62 C63 C64 -0.6(2) . . . . ?
C62 C61 C66 F15 -179.31(13) . . . . ?
C62 C61 C66 C65 -1.6(2) . . . . ?
C62 C63 C64 F13 177.94(14) . . . . ?
C62 C63 C64 C65 -0.8(2) . . . . ?
C63 C64 C65 F14 179.71(15) . . . . ?
C63 C64 C65 C66 1.0(2) . . . . ?
C64 C65 C66 F15 178.05(14) . . . . ?
C64 C65 C66 C61 0.3(2) . . . . ?
C66 C61 C62 F11 179.37(13) . . . . ?
C66 C61 C62 C63 1.7(2) . . . . ?
C67 C68 C69 F17 -178.05(15) . . . . ?
C67 C68 C69 C70 0.7(3) . . . . ?
C68 C67 C72 F20 178.87(13) . . . . ?
C68 C67 C72 C71 0.2(2) . . . . ?
C68 C69 C70 F18 -179.48(15) . . . . ?
C68 C69 C70 C71 -0.1(3) . . . . ?
C69 C70 C71 F19 -178.41(16) . . . . ?
C69 C70 C71 C72 -0.4(3) . . . . ?
C70 C71 C72 F20 -178.33(14) . . . . ?
C70 C71 C72 C67 0.4(2) . . . . ?
C72 C67 C68 F16 -179.01(14) . . . . ?
C72 C67 C68 C69 -0.7(2) . . . . ?
P5 P6 C73 C97 -121.91(12) . . . . ?
P5 P6 C74 C103 121.63(13) . . . . ?
P5 P6 C86 N11 140.75(8) . . . . ?
P5 P6 C86 N12 -49.85(19) . . . . ?
P5 C73 C97 C98 139.99(12) . . . . ?
P5 C73 C97 C102 -43.35(18) . . . . ?
P5 C74 C103 C104 50.08(18) . . . . ?
P5 C74 C103 C108 -129.72(13) . . . . ?
P6 P5 C74 C103 -121.00(13) . . . . ?
P6 P5 C75 N9 -174.92(7) . . . . ?
P6 P5 C75 N10 -4.27(19) . . . . ?
P6 C73 C97 C98 -118.89(13) . . . . ?
P6 C73 C97 C102 57.77(17) . . . . ?
P6 C74 C103 C104 -52.50(18) . . . . ?
P6 C74 C103 C108 127.70(13) . . . . ?
F21 C98 C99 F22 0.1(2) . . . . ?
F21 C98 C99 C100 179.01(13) . . . . ?
F22 C99 C100 F23 -0.9(2) . . . . ?
F22 C99 C100 C101 178.35(14) . . . . ?
F23 C100 C101 F24 0.1(2) . . . . ?
F23 C100 C101 C102 179.18(14) . . . . ?
F24 C101 C102 F25 0.9(2) . . . . ?
F24 C101 C102 C97 179.81(13) . . . . ?
F26 C104 C105 F27 -0.9(2) . . . . ?
F26 C104 C105 C106 179.25(14) . . . . ?
F27 C105 C106 F28 -0.3(2) . . . . ?
F27 C105 C106 C107 -179.69(14) . . . . ?
F28 C106 C107 F29 1.4(2) . . . . ?
F28 C106 C107 C108 -178.20(14) . . . . ?
F29 C107 C108 F30 -2.5(2) . . . . ?
F29 C107 C108 C103 178.62(13) . . . . ?
N9 C76 C77 N10 -0.06(16) . . . . ?
N9 C76 C77 C82 -176.73(15) . . . . ?
N12 C87 C88 N11 0.98(16) . . . . ?
N12 C87 C88 C95 -175.84(14) . . . . ?
C73 P5 C74 P6 -36.43(6) . . . . ?
C73 P5 C74 C103 -157.43(12) . . . . ?
C73 P5 C75 N9 138.68(10) . . . . ?
C73 P5 C75 N10 -50.66(16) . . . . ?
C73 P6 C74 P5 36.62(6) . . . . ?
C73 P6 C74 C103 158.25(12) . . . . ?
C73 P6 C86 N11 -166.56(10) . . . . ?
C73 P6 C86 N12 2.84(17) . . . . ?
C73 C97 C98 F21 -1.4(2) . . . . ?
C73 C97 C98 C99 177.20(13) . . . . ?
C73 C97 C102 F25 1.2(2) . . . . ?
C73 C97 C102 C101 -177.67(13) . . . . ?
C74 P5 C75 N9 -133.23(10) . . . . ?
C74 P5 C75 N10 37.42(16) . . . . ?
C74 P6 C73 P5 -36.36(6) . . . . ?
C74 P6 C73 C97 -158.26(11) . . . . ?
C74 P6 C86 N11 104.13(11) . . . . ?
C74 P6 C86 N12 -86.47(15) . . . . ?
C74 C103 C104 F26 0.4(2) . . . . ?
C74 C103 C104 C105 -179.23(14) . . . . ?
C74 C103 C108 F30 1.9(2) . . . . ?
C74 C103 C108 C107 -179.31(13) . . . . ?
C75 P5 C74 P6 -146.37(6) . . . . ?
C75 P5 C74 C103 92.63(12) . . . . ?
C75 N9 C76 C77 0.73(15) . . . . ?
C75 N9 C76 C81 -179.76(13) . . . . ?
C75 N9 C78 C79 -135.47(13) . . . . ?
C75 N9 C78 C80 97.19(15) . . . . ?
C75 N10 C77 C76 -0.63(16) . . . . ?
C75 N10 C77 C82 176.11(15) . . . . ?
C75 N10 C83 C84 105.97(16) . . . . ?
C75 N10 C83 C85 -125.50(15) . . . . ?
C76 N9 C75 P5 171.87(9) . . . . ?
C76 N9 C75 N10 -1.12(15) . . . . ?
C76 N9 C78 C79 48.54(18) . . . . ?
C76 N9 C78 C80 -78.80(16) . . . . ?
C77 N10 C75 P5 -170.32(12) . . . . ?
C77 N10 C75 N9 1.08(15) . . . . ?
C77 N10 C83 C84 -67.65(19) . . . . ?
C77 N10 C83 C85 60.89(19) . . . . ?
C78 N9 C75 P5 -4.70(17) . . . . ?
C78 N9 C75 N10 -177.69(12) . . . . ?
C78 N9 C76 C77 177.24(12) . . . . ?
C78 N9 C76 C81 -3.3(2) . . . . ?
C81 C76 C77 N10 -179.56(14) . . . . ?
C81 C76 C77 C82 3.8(3) . . . . ?
C83 N10 C75 P5 15.2(2) . . . . ?
C83 N10 C75 N9 -173.45(12) . . . . ?
C83 N10 C77 C76 173.79(13) . . . . ?
C83 N10 C77 C82 -9.5(2) . . . . ?
C86 P6 C73 P5 -141.50(6) . . . . ?
C86 P6 C73 C97 96.59(11) . . . . ?
C86 P6 C74 P5 151.99(6) . . . . ?
C86 P6 C74 C103 -86.38(12) . . . . ?
C86 N11 C88 C87 -0.44(16) . . . . ?
C86 N11 C88 C95 176.44(14) . . . . ?
C86 N11 C92 C93 -123.28(15) . . . . ?
C86 N11 C92 C94 107.75(16) . . . . ?
C86 N12 C87 C88 -1.20(16) . . . . ?
C86 N12 C87 C96 176.44(14) . . . . ?
C86 N12 C89 C90 -128.44(15) . . . . ?
C86 N12 C89 C91 103.33(16) . . . . ?
C87 N12 C86 P6 -169.22(12) . . . . ?
C87 N12 C86 N11 0.92(15) . . . . ?
C87 N12 C89 C90 58.94(19) . . . . ?
C87 N12 C89 C91 -69.30(18) . . . . ?
C88 N11 C86 P6 171.94(10) . . . . ?
C88 N11 C86 N12 -0.30(15) . . . . ?
C88 N11 C92 C93 61.0(2) . . . . ?
C88 N11 C92 C94 -67.97(18) . . . . ?
C89 N12 C86 P6 17.1(2) . . . . ?
C89 N12 C86 N11 -172.73(13) . . . . ?
C89 N12 C87 C88 172.37(13) . . . . ?
C89 N12 C87 C96 -10.0(2) . . . . ?
C92 N11 C86 P6 -4.38(18) . . . . ?
C92 N11 C86 N12 -176.62(13) . . . . ?
C92 N11 C88 C87 175.82(13) . . . . ?
C92 N11 C88 C95 -7.3(2) . . . . ?
C96 C87 C88 N11 -176.63(14) . . . . ?
C96 C87 C88 C95 6.5(2) . . . . ?
C97 C98 C99 F22 -178.49(13) . . . . ?
C97 C98 C99 C100 0.4(2) . . . . ?
C98 C97 C102 F25 178.01(12) . . . . ?
C98 C97 C102 C101 -0.9(2) . . . . ?
C98 C99 C100 F23 -179.73(14) . . . . ?
C98 C99 C100 C101 -0.5(2) . . . . ?
C99 C100 C101 F24 -179.07(14) . . . . ?
C99 C100 C101 C102 0.0(2) . . . . ?
C100 C101 C102 F25 -178.15(13) . . . . ?
C100 C101 C102 C97 0.8(2) . . . . ?
C102 C97 C98 F21 -178.29(12) . . . . ?
C102 C97 C98 C99 0.3(2) . . . . ?
C103 C104 C105 F27 178.77(14) . . . . ?
C103 C104 C105 C106 -1.1(2) . . . . ?
C104 C103 C108 F30 -177.95(13) . . . . ?
C104 C103 C108 C107 0.9(2) . . . . ?
C104 C105 C106 F28 179.59(14) . . . . ?
C104 C105 C106 C107 0.2(2) . . . . ?
C105 C106 C107 F29 -179.20(14) . . . . ?
C105 C106 C107 C108 1.2(2) . . . . ?
C106 C107 C108 F30 177.08(13) . . . . ?
C106 C107 C108 C103 -1.8(2) . . . . ?
C108 C103 C104 F26 -179.80(13) . . . . ?
C108 C103 C104 C105 0.6(2) . . . . ?
O16A S6A C114 F46A -63.0(3) . . . . ?
O16A S6A C114 F47A 176.5(6) . . . . ?
O16A S6A C114 F48A 57.4(7) . . . . ?
O17A S6A C114 F46A 178.60(17) . . . . ?
O17A S6A C114 F47A 58.1(6) . . . . ?
O17A S6A C114 F48A -61.0(7) . . . . ?
O18A S6A C114 F46A 58.8(2) . . . . ?
O18A S6A C114 F47A -61.8(6) . . . . ?
O18A S6A C114 F48A 179.2(7) . . . . ?
O16B S6B C1A F46B 174.9(13) . . . . ?
O16B S6B C1A F47B 60.7(7) . . . . ?
O16B S6B C1A F48B -61(2) . . . . ?
O17B S6B C1A F46B 52.2(14) . . . . ?
O17B S6B C1A F47B -62.0(7) . . . . ?
O17B S6B C1A F48B 176(2) . . . . ?
O18B S6B C1A F46B -65.1(13) . . . . ?
O18B S6B C1A F47B -179.3(4) . . . . ?
O18B S6B C1A F48B 59(2) . . . . ?
O10 S4 C112 F40 -176.5(18) . . . . ?
O10 S4 C112 F41 -60.7(11) . . . . ?
O10 S4 C112 F42 51.6(14) . . . . ?
O11 S4 C112 F40 65.4(14) . . . . ?
O11 S4 C112 F41 -178.7(11) . . . . ?
O11 S4 C112 F42 -66.5(12) . . . . ?
O12 S4 C112 F40 -51.7(14) . . . . ?
O12 S4 C112 F41 64.1(9) . . . . ?
O12 S4 C112 F42 176.4(13) . . . . ?
O19A S7A C115 F49A -71(4) . . . . ?
O19A S7A C115 F50A 101.5(14) . . . . ?
O19A S7A C115 F51A -165.9(9) . . . . ?
O20A S7A C115 F49A 63(4) . . . . ?
O20A S7A C115 F50A -125.0(16) . . . . ?
O20A S7A C115 F51A -32.4(15) . . . . ?
O21A S7A C115 F49A 167(5) . . . . ?
O21A S7A C115 F50A -20(3) . . . . ?
O21A S7A C115 F51A 72(2) . . . . ?

_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 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_jjw1734
_database_code_depnum_ccdc_archive 'CCDC 2501256'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H30 N2 P, C F3 O3 S'
_chemical_formula_sum            'C17 H30 F3 N2 O3 P S'
_chemical_formula_weight         430.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H30F3N2O3PS
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                   9.54210(10)
_cell_length_b                   20.0160(2)
_cell_length_c                   11.7739(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.8860(10)
_cell_angle_gamma                90
_cell_volume                     2208.29(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2210
_cell_measurement_theta_min      4.3860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 13 0 0.0297
-2 -12 2 0.0322
2 -12 -2 0.0407
5 3 -5 0.0616
2 11 2 0.0330
1 -12 2 0.0448
-3 -8 -4 0.0197
-3 6 -5 0.0202
-3 -5 0 0.0318
-4 2 5 0.0447
0 5 4 0.0400
0 -2 5 0.0482
2 -5 2 0.0512
2 5 1 0.0385
5 -5 2 0.0527

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.064
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
0.7286 12.9051 -0.0163 0.0127 -0.0172 0.9998
-2.0859 -12.0969 1.5744 -0.1935 0.2283 -0.9542
1.5743 -12.0150 -2.4882 0.2796 -0.3248 -0.9035
4.9670 2.7549 -5.3505 0.6253 -0.7315 0.2718
2.1716 11.0941 2.3897 -0.3366 -0.2901 0.8959
0.7729 -12.3974 1.8657 -0.2849 -0.2415 -0.9276
-3.0908 -7.9522 -3.8880 0.5582 0.4792 -0.6774
-3.1476 5.7257 -4.8180 0.7081 0.6049 0.3643
-3.0000 -5.0000 0.0000 0.0455 0.4483 -0.4333
-4.0000 2.0000 5.0000 -0.5876 0.6152 0.1069
0.0000 5.0000 4.0000 -0.5221 -0.0012 0.3998
0.0000 -2.0000 5.0000 -0.6679 -0.0661 -0.1316
2.0000 -5.0000 2.0000 -0.3114 -0.3843 -0.3403
2.0000 5.0000 1.0000 -0.1601 -0.2959 0.4207
5.0000 -5.0000 2.0000 -0.3661 -0.8718 -0.2896

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.743
_diffrn_reflns_theta_min         4.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -24.00  45.00   0.50    3.00    --  -38.50   8.00 -16.00  138
  2  ω   -121.00 -16.00   0.50    3.00    --  -38.50  -8.00 169.00  210
  3  ω     73.00 126.00   0.50    3.00    --   42.50   8.00 -16.00  106
  4  ω    137.00 164.00   0.50   12.00    --  111.00   8.00 -16.00   54
  5  ω     99.00 126.00   0.50   12.00    --  111.00   8.00 -16.00   54
  6  ω     38.00 104.00   0.50   12.00    --  111.00  -8.00 169.00  132
  7  ω    -51.00 -24.00   0.50    3.00    --  -38.50 125.00  60.00   54
  8  ω     14.00  81.00   0.50    3.00    --   42.50 -99.00-180.00  134
  9  ω     28.00  79.00   0.50    3.00    --   42.50-125.00  30.00  102
 10  ω     37.00  68.00   0.50    3.00    --   42.50-125.00 -60.00   62
 11  ω     16.00  41.00   0.50    3.00    --   42.50  -8.00 169.00   50
 12  ω     28.00  65.00   0.50    3.00    --   42.50-125.00 120.00   74
 13  ω     54.00  90.00   0.50   12.00    --  111.00 -61.00-150.00   72
 14  ω    109.00 139.00   0.50   12.00    --  111.00 -61.00  30.00   60
 15  ω     81.00 107.00   0.50   12.00    --  111.00 -94.00  30.00   52
 16  ω     86.00 112.00   0.50   12.00    --  111.00-125.00-150.00   52
 17  ω     42.00  86.00   0.50   12.00    --  111.00-125.00  30.00   88
 18  ω     43.00  69.00   0.50   12.00    --  111.00-125.00  60.00   52
 19  ω     37.00 128.00   0.50   12.00    --  111.00 -30.00   0.00  182
 20  ω    115.00 175.00   0.50   12.00    --  111.00  77.00   0.00  120
 21  ω     62.00 134.00   0.50   12.00    --  111.00 -30.00-150.00  144
 22  ω     52.00  86.00   0.50   12.00    --  111.00 -61.00  30.00   68
 23  ω     61.00 111.00   0.50   12.00    --  111.00-125.00 150.00  100
 24  ω    117.00 154.00   0.50   12.00    --  111.00  77.00-180.00   74
 25  ω     81.00 107.00   0.50   12.00    --  111.00 -94.00 -30.00   52
 26  ω     88.00 159.00   0.50   12.00    --  111.00  30.00-180.00  142
 27  ω     40.00  90.00   0.50   12.00    --  111.00 -77.00  30.00  100
 28  ω    106.00 137.00   0.50   12.00    --  111.00 -77.00  30.00   62
 29  ω     75.00 108.00   0.50   12.00    --  111.00-106.00 -19.54   66
 30  ω     44.00 107.00   0.50   12.00    --  111.00 -94.00-180.00  126
 31  ω     87.00 112.00   0.50   12.00    --  111.00-125.00 -60.00   50
 32  ω     76.00 109.00   0.50   12.00    --  111.00-125.00  60.00   66
 33  ω     96.00 173.00   0.50   12.00    --  111.00  15.00 120.00  154
 34  ω     40.00  65.00   0.50   12.00    --  111.00 -94.00  90.00   50
 35  ω     44.00  78.00   0.50   12.00    --  111.00 -77.00-150.00   68
 36  ω     42.00  67.00   0.50   12.00    --  111.00-125.00 -60.00   50
 37  ω     57.00 110.00   0.50   12.00    --  111.00-125.00 -30.00  106
 38  ω    106.00 136.00   0.50   12.00    --  111.00 -61.00-150.00   60
 39  ω     33.00  82.00   0.50   12.00    --  111.00 -94.00-150.00   98
 40  ω     82.00 107.00   0.50   12.00    --  111.00 -94.00 120.00   50
 41  ω    120.00 145.00   0.50   12.00    --  111.00 125.00-120.00   50
 42  ω     30.00  60.00   0.50   12.00    --  111.00 -94.00  30.00   60
;
_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      -0.0182378000
_diffrn_orient_matrix_UB_12      0.0018498000
_diffrn_orient_matrix_UB_13      -0.1328497000
_diffrn_orient_matrix_UB_21      -0.1624866000
_diffrn_orient_matrix_UB_22      0.0078319000
_diffrn_orient_matrix_UB_23      -0.0100884000
_diffrn_orient_matrix_UB_31      0.0168880000
_diffrn_orient_matrix_UB_32      0.0765230000
_diffrn_orient_matrix_UB_33      0.0042862000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4206
_reflns_number_total             4624
_reflns_odcompleteness_completeness 99.94
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.091
_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)+(0.0412P)²+2.5218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1181
_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 Ternary CH refined with riding coordinates:
 C4(H4), C9(H9)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.83645(6) 0.42048(3) 0.58756(5) 0.02372(13) Uani 1 1 d . . . . .
C1 C 0.7461(2) 0.39447(10) 0.70555(18) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.60352(18) 0.38916(8) 0.69586(15) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.5705(2) 0.38132(10) 0.80499(18) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.80422(18) 0.39022(9) 0.81887(15) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.6965(2) 0.38131(10) 0.88165(18) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.5043(2) 0.38524(12) 0.58205(19) 0.0271(4) Uani 1 1 d . . . . .
H4 H 0.560511 0.398430 0.522022 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4581(3) 0.31274(13) 0.5569(2) 0.0343(5) Uani 1 1 d . . . . .
H5A H 0.542735 0.284295 0.562917 0.052 Uiso 1 1 calc R U . . .
H5B H 0.401049 0.309506 0.478600 0.052 Uiso 1 1 calc R U . . .
H5C H 0.400736 0.297949 0.613047 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3810(3) 0.43418(13) 0.5722(2) 0.0366(5) Uani 1 1 d . . . . .
H6A H 0.315347 0.419389 0.621912 0.055 Uiso 1 1 calc R U . . .
H6B H 0.330208 0.436088 0.491789 0.055 Uiso 1 1 calc R U . . .
H6C H 0.417884 0.478633 0.596721 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4226(2) 0.37789(12) 0.8291(2) 0.0298(5) Uani 1 1 d . . . . .
H7A H 0.376405 0.421552 0.813907 0.045 Uiso 1 1 calc R U . . .
H7B H 0.426553 0.365679 0.910238 0.045 Uiso 1 1 calc R U . . .
H7C H 0.367806 0.344190 0.778959 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7232(3) 0.37428(13) 1.00965(19) 0.0324(5) Uani 1 1 d . . . . .
H8A H 0.786166 0.336000 1.032712 0.049 Uiso 1 1 calc R U . . .
H8B H 0.632367 0.367196 1.035246 0.049 Uiso 1 1 calc R U . . .
H8C H 0.768578 0.415013 1.045367 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9582(2) 0.39170(11) 0.8724(2) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.964078 0.386310 0.957563 0.031 Uiso 1 1 calc R U . . .
C10 C 1.0259(3) 0.45902(12) 0.8547(2) 0.0355(5) Uani 1 1 d . . . . .
H10A H 1.034158 0.463796 0.773428 0.053 Uiso 1 1 calc R U . . .
H10B H 1.120945 0.461500 0.903711 0.053 Uiso 1 1 calc R U . . .
H10C H 0.965995 0.495029 0.875745 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0374(2) 0.33280(12) 0.8328(2) 0.0312(5) Uani 1 1 d . . . . .
H11A H 0.981282 0.291965 0.834866 0.047 Uiso 1 1 calc R U . . .
H11B H 1.130263 0.327780 0.884303 0.047 Uiso 1 1 calc R U . . .
H11C H 1.051715 0.340684 0.753598 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8537(2) 0.34746(10) 0.52281(19) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.826(3) 0.3086(15) 0.554(2) 0.030(7) Uiso 1 1 d . . . . .
C13 C 0.9213(2) 0.34087(11) 0.4179(2) 0.0275(4) Uani 1 1 d . . . . .
C14 C 0.9633(3) 0.40804(12) 0.3731(2) 0.0423(6) Uani 1 1 d . . . . .
H14A H 0.877937 0.435755 0.350488 0.063 Uiso 1 1 calc R U . . .
H14B H 1.008404 0.400822 0.305907 0.063 Uiso 1 1 calc R U . . .
H14C H 1.030632 0.430704 0.434134 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0537(3) 0.29667(13) 0.4530(2) 0.0373(5) Uani 1 1 d . . . . .
H15A H 1.121107 0.318647 0.514816 0.056 Uiso 1 1 calc R U . . .
H15B H 1.099172 0.289645 0.386002 0.056 Uiso 1 1 calc R U . . .
H15C H 1.025272 0.253467 0.480677 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8138(3) 0.30560(13) 0.3231(2) 0.0381(6) Uani 1 1 d . . . . .
H16A H 0.785407 0.262917 0.352740 0.057 Uiso 1 1 calc R U . . .
H16B H 0.858006 0.297474 0.255753 0.057 Uiso 1 1 calc R U . . .
H16C H 0.729350 0.333934 0.300472 0.057 Uiso 1 1 calc R U . . .
O1 O 0.87639(19) 0.63572(10) 0.86964(16) 0.0417(4) Uani 1 1 d . . . . .
F1 F 0.6516(3) 0.54042(9) 0.90615(18) 0.0635(5) Uani 1 1 d . . . . .
S1 S 0.73038(6) 0.65689(3) 0.83747(5) 0.02863(14) Uani 1 1 d . . . . .
O2 O 0.6966(2) 0.69131(11) 0.72924(16) 0.0484(5) Uani 1 1 d . . . . .
F2 F 0.6818(2) 0.54180(9) 0.73000(16) 0.0569(5) Uani 1 1 d . . . . .
O3 O 0.6699(2) 0.68507(9) 0.92947(16) 0.0402(4) Uani 1 1 d . . . . .
F3 F 0.4954(2) 0.58660(11) 0.7749(2) 0.0703(6) Uani 1 1 d . . . . .
C17 C 0.6356(3) 0.57765(13) 0.8105(2) 0.0380(6) 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 C1 1.843(2) . ?
P1 C12 1.671(2) . ?
C1 N1 1.348(3) . ?
C1 N2 1.347(3) . ?
N1 C2 1.389(3) . ?
N1 C4 1.490(3) . ?
C2 C3 1.361(3) . ?
C2 C7 1.492(3) . ?
N2 C3 1.386(3) . ?
N2 C9 1.485(3) . ?
C3 C8 1.487(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.529(3) . ?
C4 C6 1.518(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.525(3) . ?
C9 C11 1.520(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.92(3) . ?
C12 C13 1.503(3) . ?
C13 C14 1.525(3) . ?
C13 C15 1.534(3) . ?
C13 C16 1.537(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 S1 1.4369(19) . ?
F1 C17 1.335(3) . ?
S1 O2 1.4308(19) . ?
S1 O3 1.4356(17) . ?
S1 C17 1.824(3) . ?
F2 C17 1.328(3) . ?
F3 C17 1.336(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
C12 P1 C1 101.37(10) . . ?
N1 C1 P1 124.54(15) . . ?
N2 C1 P1 126.89(15) . . ?
N2 C1 N1 107.42(17) . . ?
C1 N1 C2 109.42(17) . . ?
C1 N1 C4 122.70(17) . . ?
C2 N1 C4 127.56(17) . . ?
N1 C2 C7 124.70(19) . . ?
C3 C2 N1 106.68(17) . . ?
C3 C2 C7 128.5(2) . . ?
C1 N2 C3 109.14(17) . . ?
C1 N2 C9 127.44(17) . . ?
C3 N2 C9 123.37(18) . . ?
C2 C3 N2 107.33(18) . . ?
C2 C3 C8 129.3(2) . . ?
N2 C3 C8 123.40(19) . . ?
N1 C4 H4 106.7 . . ?
N1 C4 C5 109.59(17) . . ?
N1 C4 C6 112.71(19) . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C6 C4 C5 113.97(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.7 . . ?
N2 C9 C10 111.73(18) . . ?
N2 C9 C11 111.32(18) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 113.30(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 119.8(17) . . ?
C13 C12 P1 123.10(15) . . ?
C13 C12 H12 116.9(17) . . ?
C12 C13 C14 112.85(18) . . ?
C12 C13 C15 106.75(19) . . ?
C12 C13 C16 107.80(18) . . ?
C14 C13 C15 110.2(2) . . ?
C14 C13 C16 109.7(2) . . ?
C15 C13 C16 109.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 S1 C17 102.34(12) . . ?
O2 S1 O1 114.89(12) . . ?
O2 S1 O3 115.32(12) . . ?
O2 S1 C17 104.04(14) . . ?
O3 S1 O1 115.15(12) . . ?
O3 S1 C17 102.51(12) . . ?
F1 C17 S1 111.36(18) . . ?
F1 C17 F3 106.7(2) . . ?
F2 C17 F1 107.4(2) . . ?
F2 C17 S1 112.0(2) . . ?
F2 C17 F3 107.2(2) . . ?
F3 C17 S1 111.85(19) . . ?

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 C1 N1 C2 -168.47(15) . . . . ?
P1 C1 N1 C4 17.5(3) . . . . ?
P1 C1 N2 C3 168.74(15) . . . . ?
P1 C1 N2 C9 -13.6(3) . . . . ?
P1 C12 C13 C14 -3.6(3) . . . . ?
P1 C12 C13 C15 117.56(19) . . . . ?
P1 C12 C13 C16 -124.88(19) . . . . ?
C1 P1 C12 C13 179.39(18) . . . . ?
C1 N1 C2 C3 -0.6(2) . . . . ?
C1 N1 C2 C7 176.18(19) . . . . ?
C1 N1 C4 C5 101.6(2) . . . . ?
C1 N1 C4 C6 -130.3(2) . . . . ?
C1 N2 C3 C2 -1.0(2) . . . . ?
C1 N2 C3 C8 179.6(2) . . . . ?
C1 N2 C9 C10 65.2(3) . . . . ?
C1 N2 C9 C11 -62.6(3) . . . . ?
N1 C1 N2 C3 0.7(2) . . . . ?
N1 C1 N2 C9 178.33(18) . . . . ?
N1 C2 C3 N2 1.0(2) . . . . ?
N1 C2 C3 C8 -179.8(2) . . . . ?
C2 N1 C4 C5 -71.2(3) . . . . ?
C2 N1 C4 C6 56.8(3) . . . . ?
N2 C1 N1 C2 -0.1(2) . . . . ?
N2 C1 N1 C4 -174.08(18) . . . . ?
C3 N2 C9 C10 -117.5(2) . . . . ?
C3 N2 C9 C11 114.7(2) . . . . ?
C4 N1 C2 C3 173.07(19) . . . . ?
C4 N1 C2 C7 -10.2(3) . . . . ?
C7 C2 C3 N2 -175.6(2) . . . . ?
C7 C2 C3 C8 3.6(4) . . . . ?
C9 N2 C3 C2 -178.81(18) . . . . ?
C9 N2 C3 C8 1.9(3) . . . . ?
C12 P1 C1 N1 -87.54(19) . . . . ?
C12 P1 C1 N2 106.33(19) . . . . ?
O1 S1 C17 F1 62.8(2) . . . . ?
O1 S1 C17 F2 -57.5(2) . . . . ?
O1 S1 C17 F3 -177.9(2) . . . . ?
O2 S1 C17 F1 -177.26(19) . . . . ?
O2 S1 C17 F2 62.4(2) . . . . ?
O2 S1 C17 F3 -58.0(2) . . . . ?
O3 S1 C17 F1 -56.8(2) . . . . ?
O3 S1 C17 F2 -177.11(19) . . . . ?
O3 S1 C17 F3 62.5(2) . . . . ?

_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 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_jjw2009
_database_code_depnum_ccdc_archive 'CCDC 2517774'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H61 F5 N6 P3, 3(C F3 O3 S), C6 H5 F'
_chemical_formula_sum            'C49 H66 F15 N6 O9 P3 S3'
_chemical_formula_weight         1357.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C49H66F15N6O9P3S3
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/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                   14.82790(10)
_cell_length_b                   15.67600(10)
_cell_length_c                   26.6476(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5860(10)
_cell_angle_gamma                90
_cell_volume                     6107.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25753
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.5250
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.121a (Rigaku Oxford Diffraction, 2025)
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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 17 0.0424
1 10 5 0.1779
-2 -10 4 0.2006
9 -1 4 0.0170
-9 0 -4 0.0403
3 5 -2 0.1578
4 -1 -5 0.0365
4 0 -5 0.0551
-4 0 5 0.0568
0 0 -1 0.0446
0 -1 -5 0.0543

_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.072
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
-0.8396 -1.1281 17.1349 0.2159 0.9050 0.3666
0.8187 9.7003 4.7191 0.1229 0.5089 -0.8520
-2.1221 -9.6857 4.2830 -0.1023 -0.0064 0.9947
8.7726 -1.2311 4.0727 0.9917 0.0792 0.1009
-8.9231 0.3808 -3.6828 -0.9967 -0.0794 -0.0137
3.0012 5.0034 -1.9926 0.2554 -0.0081 -0.5270
4.0018 -0.9931 -4.9950 0.3351 -0.3458 -0.0145
4.0019 0.0068 -4.9944 0.3305 -0.3185 -0.1087
-4.0019 -0.0068 4.9944 -0.3305 0.3185 0.1087
0.0005 0.0008 -1.0001 -0.0174 -0.0540 -0.0148
0.0025 -0.9961 -5.0012 -0.0822 -0.2973 0.0201

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0252
_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       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66528
_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         76.759
_diffrn_reflns_theta_min         3.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_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    -81.00  -7.00   0.50    2.00    --  -38.50 125.00 -90.00  148
  2  ω    -31.00  -6.00   0.50    2.00    --  -38.50 125.00-120.00   50
  3  ω   -111.00 -16.00   0.50    2.00    --  -38.50 -38.00  90.00  190
  4  ω   -110.00 -22.00   0.50    2.00    --  -38.50 -38.00   0.00  176
  5  ω    -56.00  25.00   0.50    2.00    --  -38.50  57.00-120.00  162
  6  ω     52.00  92.00   0.50    2.00    --   42.75-125.00-180.00   80
  7  ω     42.00  67.00   0.50    8.00    --  111.00-125.00-120.00   50
  8  ω    109.00 162.00   0.50    8.00    --  111.00 125.00  60.00  106
  9  ω     64.00 135.00   0.50    8.00    --  111.00 -30.00   0.00  142
 10  ω     41.00 104.00   0.50    8.00    --  111.00 -45.00 -90.00  126
 11  ω     41.00 114.00   0.50    8.00    --  111.00 -45.00 150.00  146
 12  ω    143.00 173.00   0.50    8.00    --  111.00  77.00 -60.00   60
 13  ω     79.00 109.00   0.50    8.00    --  111.00-125.00-120.00   60
 14  ω     43.00 106.00   0.50    8.00    --  111.00 -94.00 -60.00  126
 15  ω     53.00 110.00   0.50    8.00    --  111.00-125.00-180.00  114
 16  ω     30.00 107.00   0.50    8.00    --  111.00 -94.00  30.00  154
 17  ω     44.00 126.00   0.50    8.00    --  111.00 -45.00   0.00  164
 18  ω     57.00 107.00   0.50    8.00    --  111.00 -94.00-180.00  100
 19  ω     66.00  96.00   0.50    8.00    --  111.00 -94.00   0.00   60
 20  ω    104.00 177.00   0.50    8.00    --  111.00  30.00-120.00  146
 21  ω     72.00 123.00   0.50    8.00    --  111.00  15.00  90.00  102
 22  ω    151.00 178.00   0.50    8.00    --  111.00  15.00  90.00   54
 23  ω     89.00 134.00   0.50    8.00    --  111.00  30.00 -60.00   90
 24  ω    145.00 178.00   0.50    8.00    --  111.00  30.00 -60.00   66
 25  ω     73.00 107.00   0.50    8.00    --  111.00 -94.00 120.00   68
 26  ω     80.00 112.00   0.50    8.00    --  111.00-125.00  90.00   64
 27  ω     82.00 107.00   0.50    8.00    --  111.00 -94.00 -30.00   50
 28  ω     80.00 107.00   0.50    8.00    --  111.00 -94.00-120.00   54
 29  ω     54.00  81.00   0.50    8.00    --  111.00-125.00  30.00   54
 30  ω     79.00 106.00   0.50    8.00    --  111.00 -94.00-150.00   54
 31  ω     66.00  93.00   0.50    8.00    --  111.00 -94.00  90.00   54
 32  ω     90.00 172.00   0.50    8.00    --  111.00  30.00   0.00  164
 33  ω    110.00 137.00   0.50    8.00    --  111.00 -77.00 150.00   54
 34  ω     82.00 107.00   0.50    8.00    --  111.00 -94.00  60.00   50
 35  ω    140.00 173.00   0.50    8.00    --  111.00 125.00  30.00   66
 36  ω     39.00  67.00   0.50    8.00    --  111.00 -77.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1043237000
_diffrn_orient_matrix_UB_12      -0.0046004000
_diffrn_orient_matrix_UB_13      0.0174059000
_diffrn_orient_matrix_UB_21      -0.0122312000
_diffrn_orient_matrix_UB_22      0.0272209000
_diffrn_orient_matrix_UB_23      0.0540088000
_diffrn_orient_matrix_UB_31      -0.0085835000
_diffrn_orient_matrix_UB_32      -0.0942910000
_diffrn_orient_matrix_UB_33      0.0147658000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name ROY15122025Cu.xpar
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                10983
_reflns_number_total             12803
_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 1.171.44.121a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.118a 64-bit (release 22-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.121a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12803
_refine_ls_number_restraints     481
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0575
_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)+(0.1063P)²+5.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1766
_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. Uiso/Uaniso restraints and constraints
F15A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim
F15C \\sim C44C \\sim C45C \\sim C46C \\sim C47C \\sim C48C \\sim C49C \\sim
F15B \\sim C45B \\sim C46B \\sim C47B \\sim C48B \\sim C49B \\sim C44B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 1*[Sof(F15A)+Sof(C44A)+Sof(C45A)+Sof(H45A)+Sof(C46A)+Sof(H46A)+Sof(C47A)+
 Sof(H47A)+Sof(C48A)+Sof(H48A)+Sof(C49A)+Sof(H49A)]+1*[Sof(F15C)+Sof(C44C)+
 Sof(C45C)+Sof(H45C)+Sof(C46C)+Sof(H46C)+Sof(C47C)+Sof(H47C)+Sof(C48C)+
 Sof(H48C)+Sof(C49C)+Sof(H49C)]+1*[Sof(F15B)+Sof(C45B)+Sof(H45B)+Sof(C46B)+
 Sof(H46B)+Sof(C47B)+Sof(H47B)+Sof(C48B)+Sof(H48B)+Sof(C49B)+Sof(H49B)+
 Sof(C44B)]=1 with esd of 0
 Sof(F15A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=FVAR(1)
 Sof(F15B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=
 Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=Sof(C44B)=FVAR(2)
 Sof(F15C)=Sof(C44C)=Sof(C45C)=Sof(H45C)=Sof(C46C)=Sof(H46C)=Sof(C47C)=
 Sof(H47C)=Sof(C48C)=Sof(H48C)=Sof(C49C)=Sof(H49C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20), C28(H28), C31(H31), C34(H34)
4.b Aromatic/amide H refined with riding coordinates:
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A), C45C(H45C),
 C46C(H46C), C47C(H47C), C48C(H48C), C49C(H49C), C45B(H45B), C46B(H46B),
 C47B(H47B), C48B(H48B), C49B(H49B)
4.c Fitted hexagon refined as free rotating group:
 C44A(C45A,C46A,C47A,C48A,C49A), C44C(C45C,C46C,C47C,C48C,C49C), C45B(C46B,
 C47B,C48B,C49B,C44B)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33994(6) 0.99221(4) 0.70983(3) 0.04606(19) Uani 1 1 d . . . . .
F1 F 0.4570(2) 1.04838(13) 0.78765(8) 0.0868(10) Uani 1 1 d . . . . .
F2 F 0.51852(19) 1.00128(18) 0.72587(9) 0.0777(7) Uani 1 1 d . . . . .
F3 F 0.46468(16) 0.91406(11) 0.77569(8) 0.0556(5) Uani 1 1 d . . . . .
O1 O 0.2764(2) 0.9791(2) 0.74419(12) 0.0759(9) Uani 1 1 d . . . . .
O2 O 0.3379(2) 1.07598(14) 0.68738(8) 0.0588(7) Uani 1 1 d . . . . .
O3 O 0.34654(19) 0.92362(13) 0.67501(9) 0.0532(6) Uani 1 1 d . . . . .
C41 C 0.4499(3) 0.98912(19) 0.75140(11) 0.0516(8) Uani 1 1 d . . . . .
S2 S 0.22538(5) 0.88027(4) 0.41825(2) 0.03687(16) Uani 1 1 d . . . . .
F4 F 0.17451(17) 1.04040(13) 0.41529(11) 0.0699(6) Uani 1 1 d . . . . .
F5 F 0.25456(18) 1.00617(14) 0.35888(10) 0.0694(6) Uani 1 1 d . . . . .
F6 F 0.11403(18) 0.96682(18) 0.35049(11) 0.0798(7) Uani 1 1 d . . . . .
O4 O 0.31043(16) 0.90093(15) 0.44979(9) 0.0503(5) Uani 1 1 d . . . . .
O5 O 0.22951(19) 0.82032(14) 0.37806(8) 0.0518(6) Uani 1 1 d . . . . .
O6 O 0.15264(18) 0.86453(15) 0.44763(9) 0.0524(5) Uani 1 1 d . . . . .
C42 C 0.1901(2) 0.9787(2) 0.38433(13) 0.0478(7) Uani 1 1 d . . . . .
S3 S 0.24259(5) 0.37704(5) 0.49177(3) 0.04739(19) Uani 1 1 d . . . . .
F7 F 0.09041(15) 0.38527(17) 0.42565(10) 0.0709(6) Uani 1 1 d . . . . .
F8 F 0.20992(19) 0.3703(2) 0.39198(10) 0.0875(9) Uani 1 1 d . . . . .
F9 F 0.1569(2) 0.26406(17) 0.42951(12) 0.0889(8) Uani 1 1 d . . . . .
O7 O 0.2578(2) 0.4663(2) 0.48710(14) 0.0857(11) Uani 1 1 d . . . . .
O8 O 0.31965(17) 0.3214(2) 0.49311(12) 0.0702(8) Uani 1 1 d . . . . .
O9 O 0.18453(18) 0.35587(17) 0.52871(10) 0.0560(6) Uani 1 1 d . . . . .
C43 C 0.1707(3) 0.3483(2) 0.43191(14) 0.0545(8) Uani 1 1 d . . . . .
P1 P 0.32025(4) 0.83048(4) 0.55877(2) 0.02678(14) Uani 1 1 d . . . . .
P2 P 0.22417(4) 0.72320(4) 0.53004(2) 0.02594(14) Uani 1 1 d . . . . .
P3 P 0.29738(5) 0.75650(4) 0.62726(2) 0.02958(15) Uani 1 1 d . . . . .
F10 F 0.41578(12) 0.51927(11) 0.59777(7) 0.0434(4) Uani 1 1 d . . . . .
F11 F 0.36854(15) 0.36947(12) 0.63364(8) 0.0564(5) Uani 1 1 d . . . . .
F12 F 0.20062(15) 0.34837(12) 0.65935(9) 0.0587(5) Uani 1 1 d . . . . .
F13 F 0.08018(13) 0.48132(13) 0.64897(8) 0.0545(5) Uani 1 1 d . . . . .
F14 F 0.12338(11) 0.62971(11) 0.60953(7) 0.0427(4) Uani 1 1 d . . . . .
N1 N 0.17212(17) 0.94272(14) 0.57707(9) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.29326(18) 1.00517(13) 0.55755(8) 0.0357(5) Uani 1 1 d . . . . .
N3 N 0.32231(14) 0.65824(12) 0.45173(7) 0.0254(4) Uani 1 1 d . . . . .
N4 N 0.17330(14) 0.65337(13) 0.43544(8) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.38560(19) 0.72517(14) 0.72451(8) 0.0374(5) Uani 1 1 d . . . . .
N6 N 0.48927(17) 0.75353(14) 0.67784(8) 0.0340(5) Uani 1 1 d . . . . .
C1 C 0.25395(19) 0.92791(15) 0.56314(9) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.1597(2) 1.02940(18) 0.58124(11) 0.0443(7) Uani 1 1 d . . . . .
C3 C 0.2356(3) 1.06825(17) 0.56940(11) 0.0457(7) Uani 1 1 d . . . . .
C4 C 0.2555(3) 1.16241(19) 0.57117(15) 0.0628(10) Uani 1 1 d . . . . .
H4A H 0.247607 1.185026 0.536433 0.094 Uiso 1 1 calc R U . . .
H4B H 0.318564 1.172056 0.588093 0.094 Uiso 1 1 calc R U . . .
H4C H 0.213285 1.191470 0.590153 0.094 Uiso 1 1 calc R U . . .
C5 C 0.0780(3) 1.0714(2) 0.59711(16) 0.0621(10) Uani 1 1 d . . . . .
H5A H 0.082379 1.067177 0.634123 0.093 Uiso 1 1 calc R U . . .
H5B H 0.022169 1.042911 0.580465 0.093 Uiso 1 1 calc R U . . .
H5C H 0.076228 1.131636 0.587105 0.093 Uiso 1 1 calc R U . . .
C6 C 0.1043(2) 0.87577(18) 0.58459(12) 0.0412(6) Uani 1 1 d . . . . .
H6 H 0.135354 0.819726 0.581918 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0795(3) 0.8789(2) 0.63793(14) 0.0551(9) Uani 1 1 d . . . . .
H7A H 0.135249 0.885977 0.663066 0.083 Uiso 1 1 calc R U . . .
H7B H 0.048986 0.825674 0.644677 0.083 Uiso 1 1 calc R U . . .
H7C H 0.038286 0.927107 0.640264 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0225(2) 0.8775(3) 0.54152(15) 0.0547(8) Uani 1 1 d . . . . .
H8A H -0.009501 0.932091 0.541894 0.082 Uiso 1 1 calc R U . . .
H8B H -0.019320 0.830790 0.546118 0.082 Uiso 1 1 calc R U . . .
H8C H 0.043800 0.870593 0.508852 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3851(2) 1.01673(17) 0.54311(10) 0.0395(6) Uani 1 1 d . . . . .
H9 H 0.404800 0.959759 0.531941 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4545(3) 1.0435(2) 0.58868(11) 0.0480(7) Uani 1 1 d . . . . .
H10A H 0.515862 1.042724 0.579601 0.072 Uiso 1 1 calc R U . . .
H10B H 0.452217 1.003755 0.616850 0.072 Uiso 1 1 calc R U . . .
H10C H 0.440254 1.101205 0.599093 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3817(3) 1.0774(2) 0.49784(11) 0.0528(9) Uani 1 1 d . . . . .
H11A H 0.441616 1.078461 0.486880 0.079 Uiso 1 1 calc R U . . .
H11B H 0.366098 1.134895 0.507948 0.079 Uiso 1 1 calc R U . . .
H11C H 0.335310 1.057577 0.469704 0.079 Uiso 1 1 calc R U . . .
C12 C 0.24571(16) 0.68022(14) 0.46978(9) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.29819(18) 0.61521(15) 0.40638(9) 0.0296(5) Uani 1 1 d . . . . .
C14 C 0.20476(18) 0.61248(15) 0.39597(9) 0.0302(5) Uani 1 1 d . . . . .
C15 C 0.1466(2) 0.5719(2) 0.35118(11) 0.0420(6) Uani 1 1 d . . . . .
H15A H 0.118869 0.616320 0.327670 0.063 Uiso 1 1 calc R U . . .
H15B H 0.098297 0.538203 0.362744 0.063 Uiso 1 1 calc R U . . .
H15C H 0.184438 0.534577 0.333735 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3627(2) 0.5732(2) 0.37668(11) 0.0410(6) Uani 1 1 d . . . . .
H16A H 0.416350 0.609738 0.376715 0.062 Uiso 1 1 calc R U . . .
H16B H 0.332032 0.564126 0.341581 0.062 Uiso 1 1 calc R U . . .
H16C H 0.382141 0.518125 0.392251 0.062 Uiso 1 1 calc R U . . .
C17 C 0.41636(16) 0.67861(15) 0.47758(9) 0.0270(4) Uani 1 1 d . . . . .
H17 H 0.410472 0.708565 0.510008 0.032 Uiso 1 1 calc R U . . .
C18 C 0.46925(19) 0.59708(17) 0.49207(10) 0.0341(5) Uani 1 1 d . . . . .
H18A H 0.431135 0.557402 0.507779 0.051 Uiso 1 1 calc R U . . .
H18B H 0.524812 0.610204 0.516278 0.051 Uiso 1 1 calc R U . . .
H18C H 0.485996 0.570913 0.461507 0.051 Uiso 1 1 calc R U . . .
C19 C 0.46466(19) 0.73987(17) 0.44640(11) 0.0356(5) Uani 1 1 d . . . . .
H19A H 0.477843 0.710614 0.415937 0.053 Uiso 1 1 calc R U . . .
H19B H 0.522034 0.759213 0.466952 0.053 Uiso 1 1 calc R U . . .
H19C H 0.425159 0.789164 0.436272 0.053 Uiso 1 1 calc R U . . .
C20 C 0.07549(18) 0.6655(2) 0.44206(12) 0.0398(6) Uani 1 1 d . . . . .
H20 H 0.076554 0.709523 0.469321 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0398(2) 0.5851(2) 0.46286(15) 0.0505(7) Uani 1 1 d . . . . .
H21A H -0.022813 0.594503 0.468871 0.076 Uiso 1 1 calc R U . . .
H21B H 0.078934 0.569726 0.494963 0.076 Uiso 1 1 calc R U . . .
H21C H 0.040260 0.538645 0.438256 0.076 Uiso 1 1 calc R U . . .
C22 C 0.0168(2) 0.7027(2) 0.39490(15) 0.0524(8) Uani 1 1 d . . . . .
H22A H 0.006188 0.659070 0.368211 0.079 Uiso 1 1 calc R U . . .
H22B H 0.048313 0.751539 0.382764 0.079 Uiso 1 1 calc R U . . .
H22C H -0.041969 0.721334 0.403333 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3989(2) 0.74298(15) 0.67621(9) 0.0328(5) Uani 1 1 d . . . . .
C24 C 0.4688(3) 0.72582(16) 0.75623(10) 0.0424(7) Uani 1 1 d . . . . .
C25 C 0.5345(2) 0.74410(16) 0.72745(10) 0.0391(6) Uani 1 1 d . . . . .
C26 C 0.6345(3) 0.7539(2) 0.74483(12) 0.0515(8) Uani 1 1 d . . . . .
H26A H 0.650802 0.814472 0.744655 0.077 Uiso 1 1 calc R U . . .
H26B H 0.667743 0.722492 0.721884 0.077 Uiso 1 1 calc R U . . .
H26C H 0.650807 0.731232 0.779424 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4842(3) 0.7110(2) 0.81247(11) 0.0563(9) Uani 1 1 d . . . . .
H27A H 0.475592 0.764634 0.829976 0.084 Uiso 1 1 calc R U . . .
H27B H 0.546630 0.690166 0.823583 0.084 Uiso 1 1 calc R U . . .
H27C H 0.440421 0.668502 0.820698 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2942(3) 0.7050(2) 0.73854(12) 0.0484(7) Uani 1 1 d . . . . .
H28 H 0.248439 0.712501 0.706755 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2886(3) 0.6119(2) 0.75364(13) 0.0534(8) Uani 1 1 d . . . . .
H29A H 0.306427 0.575592 0.727012 0.080 Uiso 1 1 calc R U . . .
H29B H 0.225790 0.598388 0.757872 0.080 Uiso 1 1 calc R U . . .
H29C H 0.330005 0.601803 0.785779 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2683(4) 0.7685(2) 0.77657(18) 0.0758(14) Uani 1 1 d . . . . .
H30A H 0.308306 0.760660 0.809442 0.114 Uiso 1 1 calc R U . . .
H30B H 0.204596 0.759232 0.780649 0.114 Uiso 1 1 calc R U . . .
H30C H 0.275400 0.826587 0.764244 0.114 Uiso 1 1 calc R U . . .
C31 C 0.5336(2) 0.7655(2) 0.63210(11) 0.0470(7) Uani 1 1 d . . . . .
H31 H 0.483335 0.775132 0.602631 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5823(3) 0.6855(3) 0.62083(14) 0.0627(10) Uani 1 1 d . . . . .
H32A H 0.634564 0.675525 0.647916 0.094 Uiso 1 1 calc R U . . .
H32B H 0.603908 0.691712 0.588215 0.094 Uiso 1 1 calc R U . . .
H32C H 0.540078 0.637051 0.618991 0.094 Uiso 1 1 calc R U . . .
C33 C 0.5934(3) 0.8453(3) 0.63682(16) 0.0716(12) Uani 1 1 d . . . . .
H33A H 0.561624 0.891951 0.651066 0.107 Uiso 1 1 calc R U . . .
H33B H 0.605636 0.861715 0.603115 0.107 Uiso 1 1 calc R U . . .
H33C H 0.651329 0.833454 0.659327 0.107 Uiso 1 1 calc R U . . .
C34 C 0.30131(16) 0.66330(15) 0.58271(9) 0.0269(4) Uani 1 1 d . . . . .
H34 H 0.364102 0.657499 0.574045 0.032 Uiso 1 1 calc R U . . .
C35 C 0.27071(18) 0.58008(15) 0.60120(9) 0.0293(5) Uani 1 1 d . . . . .
C36 C 0.33119(19) 0.51108(17) 0.60881(10) 0.0344(5) Uani 1 1 d . . . . .
C37 C 0.3086(2) 0.43408(18) 0.62785(11) 0.0409(6) Uani 1 1 d . . . . .
C38 C 0.2236(2) 0.42326(18) 0.64090(11) 0.0418(6) Uani 1 1 d . . . . .
C39 C 0.1619(2) 0.49007(18) 0.63474(11) 0.0390(6) Uani 1 1 d . . . . .
C40 C 0.18572(18) 0.56676(16) 0.61486(10) 0.0331(5) Uani 1 1 d . . . . .
F15A F 0.0910(6) 0.6814(7) 0.7039(4) 0.114(3) Uani 0.411(3) 1 d . U P A 1
C44A C 0.0199(11) 0.6808(11) 0.7264(9) 0.101(2) Uani 0.411(3) 1 d G U P A 1
C45A C -0.0343(11) 0.7477(9) 0.7382(8) 0.098(2) Uani 0.411(3) 1 d G U P A 1
H45A H -0.016584 0.804995 0.733448 0.118 Uiso 0.411(3) 1 calc R U P A 1
C46A C -0.1145(9) 0.7308(8) 0.7570(7) 0.105(2) Uani 0.411(3) 1 d G U P A 1
H46A H -0.151596 0.776590 0.765031 0.126 Uiso 0.411(3) 1 calc R U P A 1
C47A C -0.1405(8) 0.6470(8) 0.7639(6) 0.104(2) Uani 0.411(3) 1 d G U P A 1
H47A H -0.195270 0.635493 0.776711 0.125 Uiso 0.411(3) 1 calc R U P A 1
C48A C -0.0862(10) 0.5801(7) 0.7521(7) 0.102(3) Uani 0.411(3) 1 d G U P A 1
H48A H -0.103932 0.522801 0.756807 0.123 Uiso 0.411(3) 1 calc R U P A 1
C49A C -0.0060(10) 0.5970(10) 0.7333(8) 0.100(2) Uani 0.411(3) 1 d G U P A 1
H49A H 0.031081 0.551205 0.725224 0.120 Uiso 0.411(3) 1 calc R U P A 1
F15C F -0.1110(14) 0.8696(11) 0.7314(7) 0.152(5) Uani 0.295(3) 1 d . U P B 2
C44C C -0.0921(12) 0.7898(8) 0.7367(6) 0.105(3) Uani 0.295(3) 1 d G U P B 2
C45C C -0.1545(9) 0.7294(11) 0.7142(6) 0.112(3) Uani 0.295(3) 1 d G U P B 2
H45C H -0.211027 0.747078 0.694698 0.135 Uiso 0.295(3) 1 calc R U P B 2
C46C C -0.1344(10) 0.6430(10) 0.7200(6) 0.111(2) Uani 0.295(3) 1 d G U P B 2
H46C H -0.177024 0.601668 0.704614 0.133 Uiso 0.295(3) 1 calc R U P B 2
C47C C -0.0517(11) 0.6171(8) 0.7485(6) 0.109(2) Uani 0.295(3) 1 d G U P B 2
H47C H -0.037909 0.558057 0.752530 0.131 Uiso 0.295(3) 1 calc R U P B 2
C48C C 0.0107(9) 0.6776(11) 0.7711(6) 0.106(2) Uani 0.295(3) 1 d G U P B 2
H48C H 0.067204 0.659855 0.790530 0.127 Uiso 0.295(3) 1 calc R U P B 2
C49C C -0.0095(10) 0.7639(10) 0.7652(6) 0.108(2) Uani 0.295(3) 1 d G U P B 2
H49C H 0.033204 0.805266 0.780615 0.130 Uiso 0.295(3) 1 calc R U P B 2
F15B F 0.0031(14) 0.8465(12) 0.7436(7) 0.154(4) Uani 0.295(3) 1 d . U P C 3
C45B C 0.0167(16) 0.6720(17) 0.7238(13) 0.102(2) Uani 0.295(3) 1 d G U P C 3
H45B H 0.068135 0.671199 0.706812 0.122 Uiso 0.295(3) 1 calc R U P C 3
C46B C -0.0249(16) 0.5960(13) 0.7341(12) 0.101(2) Uani 0.295(3) 1 d G U P C 3
H46B H -0.001921 0.543206 0.724075 0.121 Uiso 0.295(3) 1 calc R U P C 3
C47B C -0.1003(15) 0.5972(10) 0.7589(9) 0.103(3) Uani 0.295(3) 1 d G U P C 3
H47B H -0.128696 0.545259 0.765911 0.124 Uiso 0.295(3) 1 calc R U P C 3
C48B C -0.1339(13) 0.6745(12) 0.7735(9) 0.105(3) Uani 0.295(3) 1 d G U P C 3
H48B H -0.185416 0.675306 0.790485 0.126 Uiso 0.295(3) 1 calc R U P C 3
C49B C -0.0923(15) 0.7505(11) 0.7632(10) 0.104(2) Uani 0.295(3) 1 d G U P C 3
H49B H -0.115362 0.803301 0.773223 0.125 Uiso 0.295(3) 1 calc R U P C 3
C44B C -0.0170(17) 0.7493(13) 0.7384(12) 0.101(2) Uani 0.295(3) 1 d G U P C 3


_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 1.434(3) . ?
S1 O2 1.441(2) . ?
S1 O3 1.434(2) . ?
S1 C41 1.813(4) . ?
F1 C41 1.332(4) . ?
F2 C41 1.329(5) . ?
F3 C41 1.343(3) . ?
S2 O4 1.431(2) . ?
S2 O5 1.434(2) . ?
S2 O6 1.455(2) . ?
S2 C42 1.820(3) . ?
F4 C42 1.317(4) . ?
F5 C42 1.332(4) . ?
F6 C42 1.335(4) . ?
S3 O7 1.427(3) . ?
S3 O8 1.433(3) . ?
S3 O9 1.450(3) . ?
S3 C43 1.821(4) . ?
F7 C43 1.310(4) . ?
F8 C43 1.340(4) . ?
F9 C43 1.336(5) . ?
P1 P2 2.2539(8) . ?
P1 P3 2.2354(8) . ?
P1 C1 1.831(3) . ?
P2 P3 2.6880(9) . ?
P2 C12 1.818(2) . ?
P2 C34 1.904(3) . ?
P3 C23 1.832(3) . ?
P3 C34 1.889(2) . ?
F10 C36 1.341(3) . ?
F11 C37 1.339(3) . ?
F12 C38 1.339(3) . ?
F13 C39 1.335(3) . ?
F14 C40 1.343(3) . ?
N1 C1 1.347(4) . ?
N1 C2 1.378(3) . ?
N1 C6 1.490(4) . ?
N2 C1 1.363(3) . ?
N2 C3 1.378(4) . ?
N2 C9 1.487(4) . ?
N3 C12 1.350(3) . ?
N3 C13 1.378(3) . ?
N3 C17 1.484(3) . ?
N4 C12 1.356(3) . ?
N4 C14 1.378(3) . ?
N4 C20 1.502(3) . ?
N5 C23 1.363(3) . ?
N5 C24 1.374(4) . ?
N5 C28 1.499(4) . ?
N6 C23 1.344(4) . ?
N6 C25 1.387(3) . ?
N6 C31 1.490(3) . ?
C2 C3 1.362(5) . ?
C2 C5 1.499(5) . ?
C3 C4 1.505(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.527(4) . ?
C6 C8 1.525(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.514(4) . ?
C9 C11 1.530(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.368(4) . ?
C13 C16 1.493(3) . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.516(3) . ?
C17 C19 1.524(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.508(4) . ?
C20 C22 1.520(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.367(5) . ?
C24 C27 1.496(4) . ?
C25 C26 1.485(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.519(4) . ?
C28 C30 1.514(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.502(6) . ?
C31 C33 1.526(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.492(3) . ?
C35 C36 1.398(4) . ?
C35 C40 1.385(4) . ?
C36 C37 1.372(4) . ?
C37 C38 1.373(5) . ?
C38 C39 1.382(4) . ?
C39 C40 1.383(4) . ?
F15A C44A 1.295(12) . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
F15C C44C 1.284(19) . ?
C44C C45C 1.3900 . ?
C44C C49C 1.3900 . ?
C45C H45C 0.9500 . ?
C45C C46C 1.3900 . ?
C46C H46C 0.9500 . ?
C46C C47C 1.3900 . ?
C47C H47C 0.9500 . ?
C47C C48C 1.3900 . ?
C48C H48C 0.9500 . ?
C48C C49C 1.3900 . ?
C49C H49C 0.9500 . ?
F15B C44B 1.55(3) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B C44B 1.3900 . ?
C46B H46B 0.9500 . ?
C46B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C49B C44B 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 115.18(17) . . ?
O1 S1 O3 115.37(19) . . ?
O1 S1 C41 103.05(19) . . ?
O2 S1 C41 103.44(16) . . ?
O3 S1 O2 114.42(14) . . ?
O3 S1 C41 102.94(16) . . ?
F1 C41 S1 112.2(3) . . ?
F1 C41 F3 105.9(2) . . ?
F2 C41 S1 111.8(2) . . ?
F2 C41 F1 107.3(3) . . ?
F2 C41 F3 107.2(3) . . ?
F3 C41 S1 112.1(2) . . ?
O4 S2 O5 116.35(15) . . ?
O4 S2 O6 112.45(15) . . ?
O4 S2 C42 104.58(15) . . ?
O5 S2 O6 114.73(15) . . ?
O5 S2 C42 103.25(15) . . ?
O6 S2 C42 103.51(15) . . ?
F4 C42 S2 112.2(2) . . ?
F4 C42 F5 107.3(3) . . ?
F4 C42 F6 108.0(3) . . ?
F5 C42 S2 110.9(2) . . ?
F5 C42 F6 107.4(3) . . ?
F6 C42 S2 110.9(2) . . ?
O7 S3 O8 117.5(2) . . ?
O7 S3 O9 113.8(2) . . ?
O7 S3 C43 104.16(18) . . ?
O8 S3 O9 113.88(16) . . ?
O8 S3 C43 102.67(19) . . ?
O9 S3 C43 102.17(17) . . ?
F7 C43 S3 112.9(3) . . ?
F7 C43 F8 106.9(3) . . ?
F7 C43 F9 107.6(3) . . ?
F8 C43 S3 111.3(3) . . ?
F9 C43 S3 110.5(3) . . ?
F9 C43 F8 107.4(3) . . ?
P3 P1 P2 73.56(3) . . ?
C1 P1 P2 109.17(9) . . ?
C1 P1 P3 102.99(8) . . ?
P1 P2 P3 52.90(2) . . ?
C12 P2 P1 112.49(8) . . ?
C12 P2 P3 145.19(8) . . ?
C12 P2 C34 107.22(10) . . ?
C34 P2 P1 81.34(8) . . ?
C34 P2 P3 44.66(7) . . ?
P1 P3 P2 53.54(2) . . ?
C23 P3 P1 115.03(9) . . ?
C23 P3 P2 144.65(8) . . ?
C23 P3 C34 104.49(11) . . ?
C34 P3 P1 82.15(7) . . ?
C34 P3 P2 45.10(8) . . ?
C1 N1 C2 109.3(2) . . ?
C1 N1 C6 125.1(2) . . ?
C2 N1 C6 125.5(2) . . ?
C1 N2 C3 108.6(2) . . ?
C1 N2 C9 124.3(2) . . ?
C3 N2 C9 127.0(2) . . ?
C12 N3 C13 109.1(2) . . ?
C12 N3 C17 124.14(19) . . ?
C13 N3 C17 126.8(2) . . ?
C12 N4 C14 109.2(2) . . ?
C12 N4 C20 123.6(2) . . ?
C14 N4 C20 127.2(2) . . ?
C23 N5 C24 108.9(3) . . ?
C23 N5 C28 123.9(3) . . ?
C24 N5 C28 127.2(2) . . ?
C23 N6 C25 109.8(2) . . ?
C23 N6 C31 124.2(2) . . ?
C25 N6 C31 125.7(3) . . ?
N1 C1 P1 132.80(19) . . ?
N1 C1 N2 107.4(2) . . ?
N2 C1 P1 119.4(2) . . ?
N1 C2 C5 125.5(3) . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 C5 127.3(3) . . ?
N2 C3 C4 125.8(3) . . ?
C2 C3 N2 107.5(2) . . ?
C2 C3 C4 126.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 106.3 . . ?
N1 C6 C7 112.0(3) . . ?
N1 C6 C8 110.9(3) . . ?
C7 C6 H6 106.3 . . ?
C8 C6 H6 106.3 . . ?
C8 C6 C7 114.6(3) . . ?
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 . . ?
N2 C9 H9 107.0 . . ?
N2 C9 C10 110.8(2) . . ?
N2 C9 C11 111.6(3) . . ?
C10 C9 H9 107.0 . . ?
C10 C9 C11 112.9(2) . . ?
C11 C9 H9 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 133.74(19) . . ?
N3 C12 N4 107.4(2) . . ?
N4 C12 P2 118.37(17) . . ?
N3 C13 C16 125.8(2) . . ?
C14 C13 N3 107.4(2) . . ?
C14 C13 C16 126.6(2) . . ?
N4 C14 C15 125.8(2) . . ?
C13 C14 N4 106.9(2) . . ?
C13 C14 C15 127.3(2) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 107.0 . . ?
N3 C17 C18 110.1(2) . . ?
N3 C17 C19 111.9(2) . . ?
C18 C17 H17 107.0 . . ?
C18 C17 C19 113.6(2) . . ?
C19 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 105.9 . . ?
N4 C20 C21 110.0(2) . . ?
N4 C20 C22 112.5(3) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C22 115.9(3) . . ?
C22 C20 H20 105.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 P3 117.7(2) . . ?
N6 C23 P3 134.85(18) . . ?
N6 C23 N5 107.1(2) . . ?
N5 C24 C27 125.9(3) . . ?
C25 C24 N5 107.9(2) . . ?
C25 C24 C27 126.2(3) . . ?
N6 C25 C26 125.8(3) . . ?
C24 C25 N6 106.2(3) . . ?
C24 C25 C26 127.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28 106.1 . . ?
N5 C28 C29 111.1(3) . . ?
N5 C28 C30 111.6(3) . . ?
C29 C28 H28 106.1 . . ?
C30 C28 H28 106.1 . . ?
C30 C28 C29 115.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31 106.8 . . ?
N6 C31 C32 110.5(3) . . ?
N6 C31 C33 111.4(3) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 114.1(3) . . ?
C33 C31 H31 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34 110.0 . . ?
P3 C34 P2 90.24(10) . . ?
P3 C34 H34 110.0 . . ?
C35 C34 P2 119.76(18) . . ?
C35 C34 P3 115.20(16) . . ?
C35 C34 H34 110.0 . . ?
C36 C35 C34 120.1(2) . . ?
C40 C35 C34 124.0(2) . . ?
C40 C35 C36 115.8(2) . . ?
F10 C36 C35 119.6(2) . . ?
F10 C36 C37 117.4(2) . . ?
C37 C36 C35 123.0(3) . . ?
F11 C37 C36 120.7(3) . . ?
F11 C37 C38 119.8(3) . . ?
C36 C37 C38 119.5(3) . . ?
F12 C38 C37 120.1(3) . . ?
F12 C38 C39 120.3(3) . . ?
C37 C38 C39 119.6(2) . . ?
F13 C39 C38 120.2(3) . . ?
F13 C39 C40 120.0(3) . . ?
C38 C39 C40 119.8(3) . . ?
F14 C40 C35 120.1(2) . . ?
F14 C40 C39 117.6(2) . . ?
C39 C40 C35 122.3(3) . . ?
F15A C44A C45A 130.1(12) . . ?
F15A C44A C49A 109.5(12) . . ?
C45A C44A C49A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
F15C C44C C45C 119.9(16) . . ?
F15C C44C C49C 120.1(16) . . ?
C45C C44C C49C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C46C C45C C44C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C45C C46C H46C 120.0 . . ?
C47C C46C C45C 120.0 . . ?
C47C C46C H46C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
C48C C47C H47C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C49C C48C C47C 120.0 . . ?
C49C C48C H48C 120.0 . . ?
C44C C49C H49C 120.0 . . ?
C48C C49C C44C 120.0 . . ?
C48C C49C H49C 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C48B C49B C44B 120.0 . . ?
C44B C49B H49B 120.0 . . ?
C45B C44B F15B 143.8(15) . . ?
C49B C44B F15B 95.8(15) . . ?
C49B C44B C45B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C41 F1 -58.7(3) . . . . ?
O1 S1 C41 F2 -179.3(2) . . . . ?
O1 S1 C41 F3 60.4(3) . . . . ?
O2 S1 C41 F1 61.6(3) . . . . ?
O2 S1 C41 F2 -59.0(3) . . . . ?
O2 S1 C41 F3 -179.4(2) . . . . ?
O3 S1 C41 F1 -179.0(2) . . . . ?
O3 S1 C41 F2 60.4(3) . . . . ?
O3 S1 C41 F3 -59.9(3) . . . . ?
O4 S2 C42 F4 -63.5(3) . . . . ?
O4 S2 C42 F5 56.4(3) . . . . ?
O4 S2 C42 F6 175.6(2) . . . . ?
O5 S2 C42 F4 174.3(2) . . . . ?
O5 S2 C42 F5 -65.8(3) . . . . ?
O5 S2 C42 F6 53.4(3) . . . . ?
O6 S2 C42 F4 54.4(3) . . . . ?
O6 S2 C42 F5 174.3(3) . . . . ?
O6 S2 C42 F6 -66.5(3) . . . . ?
O7 S3 C43 F7 -64.3(3) . . . . ?
O7 S3 C43 F8 55.9(3) . . . . ?
O7 S3 C43 F9 175.2(3) . . . . ?
O8 S3 C43 F7 172.7(3) . . . . ?
O8 S3 C43 F8 -67.1(3) . . . . ?
O8 S3 C43 F9 52.1(3) . . . . ?
O9 S3 C43 F7 54.4(3) . . . . ?
O9 S3 C43 F8 174.6(3) . . . . ?
O9 S3 C43 F9 -66.1(3) . . . . ?
P1 P2 C12 N3 44.7(2) . . . . ?
P1 P2 C12 N4 -144.69(16) . . . . ?
P1 P3 C23 N5 158.43(16) . . . . ?
P1 P3 C23 N6 -14.6(3) . . . . ?
P1 P3 C34 P2 -44.80(7) . . . . ?
P1 P3 C34 C35 -168.20(19) . . . . ?
P2 P1 C1 N1 37.7(3) . . . . ?
P2 P1 C1 N2 -151.36(18) . . . . ?
P2 P3 C23 N5 -139.96(15) . . . . ?
P2 P3 C23 N6 47.0(3) . . . . ?
P2 P3 C34 C35 -123.4(2) . . . . ?
P2 C34 C35 C36 135.1(2) . . . . ?
P2 C34 C35 C40 -49.2(3) . . . . ?
P3 P1 C1 N1 -39.2(3) . . . . ?
P3 P1 C1 N2 131.78(19) . . . . ?
P3 P2 C12 N3 -12.1(3) . . . . ?
P3 P2 C12 N4 158.56(13) . . . . ?
P3 C34 C35 C36 -119.0(2) . . . . ?
P3 C34 C35 C40 56.8(3) . . . . ?
F10 C36 C37 F11 -1.8(4) . . . . ?
F10 C36 C37 C38 178.4(3) . . . . ?
F11 C37 C38 F12 0.0(5) . . . . ?
F11 C37 C38 C39 -179.8(3) . . . . ?
F12 C38 C39 F13 2.5(4) . . . . ?
F12 C38 C39 C40 -178.9(3) . . . . ?
F13 C39 C40 F14 -1.6(4) . . . . ?
F13 C39 C40 C35 177.7(3) . . . . ?
N1 C2 C3 N2 0.7(3) . . . . ?
N1 C2 C3 C4 -176.7(3) . . . . ?
N3 C13 C14 N4 -0.5(3) . . . . ?
N3 C13 C14 C15 -179.4(3) . . . . ?
N5 C24 C25 N6 -0.6(3) . . . . ?
N5 C24 C25 C26 178.4(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 N1 C2 C5 -178.5(3) . . . . ?
C1 N1 C6 C7 123.1(3) . . . . ?
C1 N1 C6 C8 -107.6(3) . . . . ?
C1 N2 C3 C2 -1.3(3) . . . . ?
C1 N2 C3 C4 176.1(3) . . . . ?
C1 N2 C9 C10 -105.3(3) . . . . ?
C1 N2 C9 C11 127.9(3) . . . . ?
C2 N1 C1 P1 170.7(2) . . . . ?
C2 N1 C1 N2 -1.0(3) . . . . ?
C2 N1 C6 C7 -59.7(4) . . . . ?
C2 N1 C6 C8 69.7(4) . . . . ?
C3 N2 C1 P1 -171.64(19) . . . . ?
C3 N2 C1 N1 1.4(3) . . . . ?
C3 N2 C9 C10 71.9(4) . . . . ?
C3 N2 C9 C11 -54.8(4) . . . . ?
C5 C2 C3 N2 179.4(3) . . . . ?
C5 C2 C3 C4 2.0(6) . . . . ?
C6 N1 C1 P1 -11.7(4) . . . . ?
C6 N1 C1 N2 176.6(2) . . . . ?
C6 N1 C2 C3 -177.4(3) . . . . ?
C6 N1 C2 C5 3.9(5) . . . . ?
C9 N2 C1 P1 6.0(3) . . . . ?
C9 N2 C1 N1 179.1(2) . . . . ?
C9 N2 C3 C2 -178.9(3) . . . . ?
C9 N2 C3 C4 -1.5(5) . . . . ?
C12 N3 C13 C14 1.3(3) . . . . ?
C12 N3 C13 C16 -174.0(2) . . . . ?
C12 N3 C17 C18 117.8(2) . . . . ?
C12 N3 C17 C19 -114.9(2) . . . . ?
C12 N4 C14 C13 -0.5(3) . . . . ?
C12 N4 C14 C15 178.5(2) . . . . ?
C12 N4 C20 C21 -98.0(3) . . . . ?
C12 N4 C20 C22 131.2(3) . . . . ?
C13 N3 C12 P2 169.74(19) . . . . ?
C13 N3 C12 N4 -1.6(3) . . . . ?
C13 N3 C17 C18 -62.5(3) . . . . ?
C13 N3 C17 C19 64.8(3) . . . . ?
C14 N4 C12 P2 -171.61(16) . . . . ?
C14 N4 C12 N3 1.3(3) . . . . ?
C14 N4 C20 C21 79.9(3) . . . . ?
C14 N4 C20 C22 -50.9(4) . . . . ?
C16 C13 C14 N4 174.8(2) . . . . ?
C16 C13 C14 C15 -4.2(4) . . . . ?
C17 N3 C12 P2 -10.5(4) . . . . ?
C17 N3 C12 N4 178.16(19) . . . . ?
C17 N3 C13 C14 -178.5(2) . . . . ?
C17 N3 C13 C16 6.2(4) . . . . ?
C20 N4 C12 P2 6.7(3) . . . . ?
C20 N4 C12 N3 179.6(2) . . . . ?
C20 N4 C14 C13 -178.7(2) . . . . ?
C20 N4 C14 C15 0.3(4) . . . . ?
C23 P3 C34 P2 -158.72(10) . . . . ?
C23 P3 C34 C35 77.9(2) . . . . ?
C23 N5 C24 C25 -0.1(3) . . . . ?
C23 N5 C24 C27 178.7(3) . . . . ?
C23 N5 C28 C29 110.3(3) . . . . ?
C23 N5 C28 C30 -119.9(3) . . . . ?
C23 N6 C25 C24 1.1(3) . . . . ?
C23 N6 C25 C26 -177.9(3) . . . . ?
C23 N6 C31 C32 -105.2(3) . . . . ?
C23 N6 C31 C33 126.8(3) . . . . ?
C24 N5 C23 P3 -174.09(17) . . . . ?
C24 N5 C23 N6 0.7(3) . . . . ?
C24 N5 C28 C29 -67.0(4) . . . . ?
C24 N5 C28 C30 62.8(4) . . . . ?
C25 N6 C23 P3 172.4(2) . . . . ?
C25 N6 C23 N5 -1.1(3) . . . . ?
C25 N6 C31 C32 68.8(4) . . . . ?
C25 N6 C31 C33 -59.2(4) . . . . ?
C27 C24 C25 N6 -179.4(3) . . . . ?
C27 C24 C25 C26 -0.4(5) . . . . ?
C28 N5 C23 P3 8.2(3) . . . . ?
C28 N5 C23 N6 -177.0(2) . . . . ?
C28 N5 C24 C25 177.6(2) . . . . ?
C28 N5 C24 C27 -3.6(4) . . . . ?
C31 N6 C23 P3 -12.7(4) . . . . ?
C31 N6 C23 N5 173.8(3) . . . . ?
C31 N6 C25 C24 -173.7(3) . . . . ?
C31 N6 C25 C26 7.3(4) . . . . ?
C34 P2 C12 N3 -42.9(3) . . . . ?
C34 P2 C12 N4 127.74(18) . . . . ?
C34 P3 C23 N5 -113.6(2) . . . . ?
C34 P3 C23 N6 73.4(3) . . . . ?
C34 C35 C36 F10 -2.3(4) . . . . ?
C34 C35 C36 C37 177.0(3) . . . . ?
C34 C35 C40 F14 3.2(4) . . . . ?
C34 C35 C40 C39 -176.0(2) . . . . ?
C35 C36 C37 F11 178.9(3) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C35 C40 F14 179.2(2) . . . . ?
C36 C35 C40 C39 -0.1(4) . . . . ?
C36 C37 C38 F12 179.8(3) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C37 C38 C39 F13 -177.6(3) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 F14 179.9(3) . . . . ?
C38 C39 C40 C35 -0.8(4) . . . . ?
C40 C35 C36 F10 -178.4(2) . . . . ?
C40 C35 C36 C37 1.0(4) . . . . ?
F15A C44A C45A C46A 172(2) . . . . ?
F15A C44A C49A C48A -173.5(19) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
F15C C44C C45C C46C -179.8(17) . . . . ?
F15C C44C C49C C48C 179.8(17) . . . . ?
C44C C45C C46C C47C 0.0 . . . . ?
C45C C44C C49C C48C 0.0 . . . . ?
C45C C46C C47C C48C 0.0 . . . . ?
C46C C47C C48C C49C 0.0 . . . . ?
C47C C48C C49C C44C 0.0 . . . . ?
C49C C44C C45C C46C 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C45B C44B F15B 170(3) . . . . ?
C46B C45B C44B C49B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C44B 0.0 . . . . ?
C48B C49B C44B F15B -174(2) . . . . ?
C48B C49B C44B C45B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?

_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_jjw1899
_database_code_depnum_ccdc_archive 'CCDC 2501248'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 Br N4 P2, 2(C F3 O3 S), C6 H4 F2'
_chemical_formula_sum            'C37 H49 Br F8 N4 O6 P2 S2'
_chemical_formula_weight         1003.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H49BrF8N4O6P2S2
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'
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                   18.3115(2)
_cell_length_b                   12.4673(2)
_cell_length_c                   19.7589(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.7040(10)
_cell_angle_gamma                90
_cell_volume                     4400.43(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22900
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4470
_cell_measurement_theta_min      2.4630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.578
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 -11 0.1150
-11 1 -1 0.0283
-4 -3 11 0.1197
12 -1 -1 0.0154
-3 -1 -11 0.0946
11 -2 1 0.0459
9 -1 6 0.0596
-2 -2 -11 0.1074
-5 5 9 0.1338
-6 -7 4 0.1449
11 3 0 0.0508
-5 7 2 0.1047
7 -7 -1 0.1089
-5 -6 -5 0.1241

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.236
_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
1.5432 3.5988 -11.4436 -0.2146 -0.8946 0.3919
-11.1122 1.2379 -1.3883 0.0377 0.1640 0.9857
-4.0765 -3.4215 11.4511 0.2291 0.9563 -0.1819
11.7291 -0.5410 -0.8976 -0.0823 -0.3501 -0.9331
-3.4440 -1.3473 -10.9780 0.4329 -0.6305 0.6443
10.8620 -2.4259 0.8661 0.1175 -0.1680 -0.9788
9.0102 -0.9629 6.0113 -0.1354 0.1987 -0.9770
-2.0087 -2.0615 -10.9696 0.4973 -0.6516 0.5081
-4.9968 5.0473 8.9327 -0.7114 0.6292 0.2161
-6.0058 -6.9800 4.0778 0.8293 0.5791 0.1473
11.0103 3.0046 -0.0312 -0.5107 -0.3478 -0.8097
-4.9998 7.0085 1.9137 -0.8005 0.1100 0.5267
7.0019 -7.0021 -0.9136 0.7511 -0.0934 -0.7255
-5.0096 -6.0294 -4.9275 0.8867 -0.0795 0.4220

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.717
_diffrn_reflns_theta_min         2.473
_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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  32.00   0.50    0.50    --  -38.50  38.00   0.00  120
  2  ω    -85.00 -20.00   0.50    0.50    --  -38.50 125.00 -90.00  130
  3  ω    -58.00 -12.00   0.50    0.50    --  -38.50 125.00   0.00   92
  4  ω   -107.00 -21.00   0.50    0.50    --  -38.50 -38.00-180.00  172
  5  ω   -110.00 -20.00   0.50    0.50    --  -38.50 -38.00  90.00  180
  6  ω     71.00 112.00   0.50    0.50    --   42.50  57.00-120.00   82
  7  ω     52.00  92.00   0.50    0.50    --   42.50-125.00-180.00   80
  8  ω     42.00  98.00   0.50    2.00    --  111.00-125.00 120.00  112
  9  ω     41.00  90.00   0.50    2.00    --  111.00 -45.00 -60.00   98
 10  ω     39.00  96.00   0.50    2.00    --  111.00 -77.00 -90.00  114
 11  ω     80.00 107.00   0.50    2.00    --  111.00 -94.00 -90.00   54
 12  ω     44.00 112.00   0.50    2.00    --  111.00-125.00 -90.00  136
 13  ω     80.00 107.00   0.50    2.00    --  111.00 -94.00 -30.00   54
 14  ω    123.00 177.00   0.50    2.00    --  111.00  77.00  60.00  108
 15  ω     63.00 106.00   0.50    2.00    --  111.00 -94.00  90.00   86
 16  ω     82.00 107.00   0.50    2.00    --  111.00 -94.00-180.00   50
 17  ω     40.00 132.00   0.50    2.00    --  111.00 -45.00  90.00  184
 18  ω     83.00 122.00   0.50    2.00    --  111.00  61.00-120.00   78
 19  ω     69.00 112.00   0.50    2.00    --  111.00-125.00   0.00   86
 20  ω     87.00 178.00   0.50    2.00    --  111.00  45.00 -30.00  182
 21  ω     49.00 112.00   0.50    2.00    --  111.00-125.00 -60.00  126
 22  ω    116.00 164.00   0.50    2.00    --  111.00 125.00 -90.00   96
 23  ω     30.00  60.00   0.50    2.00    --  111.00 -94.00 120.00   60
 24  ω     85.00 112.00   0.50    2.00    --  111.00 -61.00 -90.00   54
 25  ω     42.00  95.00   0.50    2.00    --  111.00 -30.00 -60.00  106
 26  ω     97.00 124.00   0.50    2.00    --  111.00 -30.00 -60.00   54
 27  ω     41.00 112.00   0.50    2.00    --  111.00-125.00  90.00  142
 28  ω    106.00 152.00   0.50    2.00    --  111.00  77.00 150.00   92
 29  ω     79.00 112.00   0.50    2.00    --  111.00-125.00-150.00   66
 30  ω     84.00 112.00   0.50    2.00    --  111.00-125.00 150.00   56
 31  ω    115.00 142.00   0.50    2.00    --  111.00 -77.00 -90.00   54
 32  ω     60.00 107.00   0.50    2.00    --  111.00 -94.00-150.00   94
 33  ω    132.00 171.00   0.50    2.00    --  111.00   0.00 -30.00   78
 34  ω     79.00 107.00   0.50    2.00    --  111.00 -94.00 120.00   56
 35  ω     98.00 161.00   0.50    2.00    --  111.00 125.00-120.00  126
 36  ω     24.00 119.00   0.50    2.00    --  111.00   0.00 -30.00  190
;
_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      -0.0140565000
_diffrn_orient_matrix_UB_12      -0.1186618000
_diffrn_orient_matrix_UB_13      -0.0204566000
_diffrn_orient_matrix_UB_21      -0.0256178000
_diffrn_orient_matrix_UB_22      -0.0211640000
_diffrn_orient_matrix_UB_23      0.0680652000
_diffrn_orient_matrix_UB_31      -0.0810949000
_diffrn_orient_matrix_UB_32      0.0272977000
_diffrn_orient_matrix_UB_33      -0.0365997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8580
_reflns_number_total             9214
_reflns_odcompleteness_completeness 99.99
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.028
_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)+(0.0358P)²+2.0493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0698
_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 Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C15(H15), C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.64459(2) 0.64222(2) 0.52523(2) 0.02321(5) Uani 1 1 d . . . . .
P1 P 0.26718(2) 0.56138(3) 0.57833(2) 0.01366(7) Uani 1 1 d . . . . .
P2 P 0.27175(2) 0.72835(3) 0.61909(2) 0.01410(7) Uani 1 1 d . . . . .
N1 N 0.16811(6) 0.48868(9) 0.66204(6) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.27823(6) 0.41476(9) 0.69024(6) 0.0144(2) Uani 1 1 d . . . . .
N3 N 0.21408(6) 0.82171(9) 0.48582(6) 0.0156(2) Uani 1 1 d . . . . .
N4 N 0.32237(6) 0.88637(9) 0.53723(6) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.23702(7) 0.48866(10) 0.64868(7) 0.0142(2) Uani 1 1 d . . . . .
C2 C 0.16581(8) 0.41484(11) 0.71410(7) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.23481(8) 0.36884(11) 0.73186(7) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.10635(7) 0.55879(11) 0.62527(7) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.123301 0.590976 0.584968 0.021 Uiso 1 1 calc R U . . .
C5 C 0.03584(8) 0.49437(13) 0.59552(8) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.048897 0.431930 0.570456 0.034 Uiso 1 1 calc R U . . .
H5B H 0.000184 0.539548 0.563591 0.034 Uiso 1 1 calc R U . . .
H5C H 0.013120 0.470216 0.633379 0.034 Uiso 1 1 calc R U . . .
C6 C 0.09368(9) 0.65153(12) 0.67164(9) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.074086 0.623731 0.710519 0.036 Uiso 1 1 calc R U . . .
H6B H 0.057585 0.701928 0.644683 0.036 Uiso 1 1 calc R U . . .
H6C H 0.141218 0.688558 0.689512 0.036 Uiso 1 1 calc R U . . .
C7 C 0.09887(8) 0.38946(12) 0.74307(8) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.073019 0.456137 0.749800 0.031 Uiso 1 1 calc R U . . .
H7B H 0.114986 0.352715 0.787711 0.031 Uiso 1 1 calc R U . . .
H7C H 0.064768 0.342919 0.710690 0.031 Uiso 1 1 calc R U . . .
C8 C 0.25999(9) 0.28265(13) 0.78444(8) 0.0235(3) Uani 1 1 d . . . . .
H8A H 0.256718 0.212892 0.761107 0.035 Uiso 1 1 calc R U . . .
H8B H 0.227836 0.282476 0.818072 0.035 Uiso 1 1 calc R U . . .
H8C H 0.311912 0.296106 0.808594 0.035 Uiso 1 1 calc R U . . .
C9 C 0.35666(7) 0.38587(11) 0.68773(7) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.370356 0.430337 0.650266 0.019 Uiso 1 1 calc R U . . .
C10 C 0.36181(8) 0.26897(12) 0.66697(8) 0.0207(3) Uani 1 1 d . . . . .
H10A H 0.411386 0.255171 0.657693 0.031 Uiso 1 1 calc R U . . .
H10B H 0.323278 0.254060 0.625089 0.031 Uiso 1 1 calc R U . . .
H10C H 0.354092 0.222450 0.704759 0.031 Uiso 1 1 calc R U . . .
C11 C 0.41118(8) 0.41570(12) 0.75539(8) 0.0207(3) Uani 1 1 d . . . . .
H11A H 0.409040 0.361270 0.790685 0.031 Uiso 1 1 calc R U . . .
H11B H 0.397337 0.485678 0.771388 0.031 Uiso 1 1 calc R U . . .
H11C H 0.462113 0.419299 0.747492 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27245(7) 0.80759(11) 0.54034(7) 0.0151(2) Uani 1 1 d . . . . .
C13 C 0.22761(8) 0.90911(11) 0.44756(7) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.29560(7) 0.95004(11) 0.47988(7) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.14524(8) 0.75401(12) 0.47254(8) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.155985 0.690553 0.504122 0.025 Uiso 1 1 calc R U . . .
C16 C 0.12696(10) 0.71122(17) 0.39816(11) 0.0387(4) Uani 1 1 d . . . . .
H16A H 0.097314 0.764527 0.367421 0.058 Uiso 1 1 calc R U . . .
H16B H 0.098281 0.644519 0.396348 0.058 Uiso 1 1 calc R U . . .
H16C H 0.173592 0.697205 0.383075 0.058 Uiso 1 1 calc R U . . .
C17 C 0.08027(9) 0.81381(16) 0.49112(10) 0.0330(4) Uani 1 1 d . . . . .
H17A H 0.095300 0.841147 0.538655 0.050 Uiso 1 1 calc R U . . .
H17B H 0.037662 0.765008 0.487708 0.050 Uiso 1 1 calc R U . . .
H17C H 0.065862 0.873932 0.459010 0.050 Uiso 1 1 calc R U . . .
C18 C 0.17798(8) 0.94807(12) 0.38224(8) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.185025 0.903345 0.343387 0.033 Uiso 1 1 calc R U . . .
H18B H 0.190540 1.022647 0.373982 0.033 Uiso 1 1 calc R U . . .
H18C H 0.125671 0.943904 0.386296 0.033 Uiso 1 1 calc R U . . .
C19 C 0.33540(8) 1.04397(12) 0.45770(8) 0.0208(3) Uani 1 1 d . . . . .
H19A H 0.361646 1.083505 0.498752 0.031 Uiso 1 1 calc R U . . .
H19B H 0.298972 1.091321 0.428315 0.031 Uiso 1 1 calc R U . . .
H19C H 0.371685 1.018641 0.431498 0.031 Uiso 1 1 calc R U . . .
C20 C 0.39099(7) 0.90601(11) 0.59228(7) 0.0161(3) Uani 1 1 d . . . . .
H20 H 0.397967 0.842405 0.623877 0.019 Uiso 1 1 calc R U . . .
C21 C 0.37925(9) 1.00304(12) 0.63522(8) 0.0222(3) Uani 1 1 d . . . . .
H21A H 0.422587 1.011582 0.673992 0.033 Uiso 1 1 calc R U . . .
H21B H 0.334021 0.992698 0.653299 0.033 Uiso 1 1 calc R U . . .
H21C H 0.373591 1.067417 0.606069 0.033 Uiso 1 1 calc R U . . .
C22 C 0.46125(8) 0.91530(13) 0.56250(8) 0.0220(3) Uani 1 1 d . . . . .
H22A H 0.469437 0.990625 0.552074 0.033 Uiso 1 1 calc R U . . .
H22B H 0.454607 0.872791 0.519859 0.033 Uiso 1 1 calc R U . . .
H22C H 0.504635 0.888424 0.596515 0.033 Uiso 1 1 calc R U . . .
C23 C 0.35135(7) 0.63091(10) 0.63029(7) 0.0139(2) Uani 1 1 d . . . . .
H23 H 0.363070 0.602524 0.678813 0.017 Uiso 1 1 calc R U . . .
C24 C 0.42093(7) 0.63509(10) 0.60289(7) 0.0145(2) Uani 1 1 d . . . . .
C25 C 0.41987(8) 0.64529(12) 0.53217(7) 0.0184(3) Uani 1 1 d . . . . .
H25 H 0.373390 0.651189 0.499628 0.022 Uiso 1 1 calc R U . . .
C26 C 0.48627(8) 0.64683(12) 0.50926(8) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.485291 0.654550 0.461234 0.025 Uiso 1 1 calc R U . . .
C27 C 0.55418(8) 0.63703(11) 0.55681(8) 0.0184(3) Uani 1 1 d . . . . .
C28 C 0.55668(8) 0.62507(12) 0.62707(8) 0.0188(3) Uani 1 1 d . . . . .
H28 H 0.603259 0.617260 0.659239 0.023 Uiso 1 1 calc R U . . .
C29 C 0.48979(8) 0.62467(11) 0.64974(7) 0.0166(3) Uani 1 1 d . . . . .
H29 H 0.491049 0.617194 0.697830 0.020 Uiso 1 1 calc R U . . .
S2 S 0.15326(2) 0.26087(3) 0.48848(2) 0.01839(7) Uani 1 1 d . . . . .
F4 F 0.09207(6) 0.08152(9) 0.51724(6) 0.0376(2) Uani 1 1 d . . . . .
F5 F 0.11701(7) 0.19268(9) 0.60232(6) 0.0385(2) Uani 1 1 d . . . . .
F6 F 0.20585(6) 0.10249(10) 0.57327(6) 0.0402(3) Uani 1 1 d . . . . .
O4 O 0.07946(7) 0.30633(10) 0.46896(7) 0.0318(3) Uani 1 1 d . . . . .
O5 O 0.20883(7) 0.32920(10) 0.53065(7) 0.0317(3) Uani 1 1 d . . . . .
O6 O 0.17794(7) 0.20514(10) 0.43360(6) 0.0282(2) Uani 1 1 d . . . . .
C31 C 0.14147(9) 0.15390(13) 0.54822(9) 0.0238(3) Uani 1 1 d . . . . .
S1 S 0.35772(2) 0.70474(3) 0.84102(2) 0.01965(8) Uani 1 1 d . . . . .
F1 F 0.34718(6) 0.87829(9) 0.76369(6) 0.0350(2) Uani 1 1 d . . . . .
F2 F 0.44864(6) 0.86993(8) 0.84248(5) 0.0338(2) Uani 1 1 d . . . . .
F3 F 0.43524(5) 0.77169(8) 0.75144(5) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.30983(7) 0.64980(10) 0.78361(6) 0.0279(2) Uani 1 1 d . . . . .
O2 O 0.31938(7) 0.76392(10) 0.88533(6) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.42247(7) 0.64519(10) 0.87574(7) 0.0329(3) Uani 1 1 d . . . . .
C30 C 0.39907(8) 0.81152(12) 0.79796(8) 0.0210(3) Uani 1 1 d . . . . .
F7 F 0.07998(8) -0.04431(12) 0.64504(6) 0.0521(3) Uani 1 1 d . . . . .
F8 F 0.01176(6) 0.11000(11) 0.70299(6) 0.0399(3) Uani 1 1 d . . . . .
C32 C 0.11197(11) -0.01115(15) 0.70971(9) 0.0335(4) Uani 1 1 d . . . . .
C33 C 0.07645(9) 0.06757(14) 0.73978(9) 0.0276(3) Uani 1 1 d . . . . .
C34 C 0.10602(9) 0.10273(13) 0.80621(9) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.081257 0.156258 0.827048 0.030 Uiso 1 1 calc R U . . .
C35 C 0.17298(9) 0.05805(13) 0.84210(9) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.194068 0.081044 0.888080 0.031 Uiso 1 1 calc R U . . .
C36 C 0.20925(10) -0.01948(14) 0.81163(10) 0.0307(4) Uani 1 1 d . . . . .
H36 H 0.255366 -0.048505 0.836461 0.037 Uiso 1 1 calc R U . . .
C37 C 0.17845(12) -0.05497(15) 0.74487(10) 0.0358(4) Uani 1 1 d . . . . .
H37 H 0.202880 -0.108621 0.723815 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C27 1.8945(14) . ?
P1 P2 2.2270(5) . ?
P1 C1 1.8431(14) . ?
P1 C23 1.8668(13) . ?
P2 C12 1.8455(14) . ?
P2 C23 1.8729(13) . ?
N1 C1 1.3447(17) . ?
N1 C2 1.3880(18) . ?
N1 C4 1.4864(17) . ?
N2 C1 1.3492(17) . ?
N2 C3 1.3870(18) . ?
N2 C9 1.4920(16) . ?
N3 C12 1.3519(17) . ?
N3 C13 1.3793(18) . ?
N3 C15 1.4916(17) . ?
N4 C12 1.3524(18) . ?
N4 C14 1.3820(18) . ?
N4 C20 1.4903(16) . ?
C2 C3 1.361(2) . ?
C2 C7 1.4963(19) . ?
C3 C8 1.4953(19) . ?
C4 H4 1.0000 . ?
C4 C5 1.5244(19) . ?
C4 C6 1.524(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.5225(19) . ?
C9 C11 1.5282(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.3670(19) . ?
C13 C18 1.4872(19) . ?
C14 C19 1.4949(19) . ?
C15 H15 1.0000 . ?
C15 C16 1.530(2) . ?
C15 C17 1.516(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.520(2) . ?
C20 C22 1.5322(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.4908(18) . ?
C24 C25 1.399(2) . ?
C24 C29 1.3965(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(2) . ?
C29 H29 0.9500 . ?
S2 O4 1.4377(12) . ?
S2 O5 1.4431(12) . ?
S2 O6 1.4418(12) . ?
S2 C31 1.8250(17) . ?
F4 C31 1.328(2) . ?
F5 C31 1.337(2) . ?
F6 C31 1.3374(19) . ?
S1 O1 1.4448(12) . ?
S1 O2 1.4402(12) . ?
S1 O3 1.4388(12) . ?
S1 C30 1.8310(16) . ?
F1 C30 1.3309(19) . ?
F2 C30 1.3329(18) . ?
F3 C30 1.3410(18) . ?
F7 C32 1.348(2) . ?
F8 C33 1.354(2) . ?
C32 C33 1.382(3) . ?
C32 C37 1.375(3) . ?
C33 C34 1.377(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 100.41(4) . . ?
C1 P1 C23 99.31(6) . . ?
C23 P1 P2 53.58(4) . . ?
C12 P2 P1 101.66(5) . . ?
C12 P2 C23 107.30(6) . . ?
C23 P2 P1 53.33(4) . . ?
C1 N1 C2 109.16(11) . . ?
C1 N1 C4 123.37(11) . . ?
C2 N1 C4 127.47(11) . . ?
C1 N2 C3 109.02(11) . . ?
C1 N2 C9 123.94(12) . . ?
C3 N2 C9 126.98(12) . . ?
C12 N3 C13 109.50(11) . . ?
C12 N3 C15 123.77(12) . . ?
C13 N3 C15 126.68(11) . . ?
C12 N4 C14 109.46(11) . . ?
C12 N4 C20 123.78(12) . . ?
C14 N4 C20 126.45(11) . . ?
N1 C1 P1 126.71(10) . . ?
N1 C1 N2 107.70(12) . . ?
N2 C1 P1 125.08(10) . . ?
N1 C2 C7 125.79(12) . . ?
C3 C2 N1 107.02(12) . . ?
C3 C2 C7 127.17(13) . . ?
N2 C3 C8 125.39(13) . . ?
C2 C3 N2 107.09(12) . . ?
C2 C3 C8 127.50(13) . . ?
N1 C4 H4 106.8 . . ?
N1 C4 C5 111.56(12) . . ?
N1 C4 C6 110.63(12) . . ?
C5 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C6 C4 C5 113.79(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.9 . . ?
N2 C9 C10 110.93(11) . . ?
N2 C9 C11 111.13(11) . . ?
C10 C9 H9 106.9 . . ?
C10 C9 C11 113.67(12) . . ?
C11 C9 H9 106.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 126.21(10) . . ?
N3 C12 N4 107.03(12) . . ?
N4 C12 P2 123.87(10) . . ?
N3 C13 C18 125.77(12) . . ?
C14 C13 N3 107.09(12) . . ?
C14 C13 C18 127.11(13) . . ?
N4 C14 C19 125.62(12) . . ?
C13 C14 N4 106.91(12) . . ?
C13 C14 C19 127.46(13) . . ?
N3 C15 H15 107.2 . . ?
N3 C15 C16 111.36(13) . . ?
N3 C15 C17 110.91(13) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 112.75(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 107.3 . . ?
N4 C20 C21 109.77(11) . . ?
N4 C20 C22 112.12(11) . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C22 112.83(12) . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 P2 73.10(5) . . ?
P1 C23 H23 109.9 . . ?
P2 C23 H23 109.9 . . ?
C24 C23 P1 118.99(10) . . ?
C24 C23 P2 129.75(10) . . ?
C24 C23 H23 109.9 . . ?
C25 C24 C23 122.72(12) . . ?
C29 C24 C23 118.37(12) . . ?
C29 C24 C25 118.86(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.42(13) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.75(14) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 Br1 119.42(11) . . ?
C28 C27 Br1 119.64(11) . . ?
C28 C27 C26 120.94(13) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.95(13) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.06(13) . . ?
C28 C29 H29 119.5 . . ?
O4 S2 O5 115.09(8) . . ?
O4 S2 O6 114.82(8) . . ?
O4 S2 C31 102.93(7) . . ?
O5 S2 C31 103.11(8) . . ?
O6 S2 O5 114.89(7) . . ?
O6 S2 C31 103.62(7) . . ?
F4 C31 S2 111.34(11) . . ?
F4 C31 F5 107.47(14) . . ?
F4 C31 F6 107.49(13) . . ?
F5 C31 S2 111.15(11) . . ?
F5 C31 F6 107.49(14) . . ?
F6 C31 S2 111.69(11) . . ?
O1 S1 C30 102.80(7) . . ?
O2 S1 O1 115.30(7) . . ?
O2 S1 C30 102.51(7) . . ?
O3 S1 O1 115.09(8) . . ?
O3 S1 O2 115.80(8) . . ?
O3 S1 C30 102.42(7) . . ?
F1 C30 S1 111.67(11) . . ?
F1 C30 F2 107.49(13) . . ?
F1 C30 F3 106.73(12) . . ?
F2 C30 S1 112.45(10) . . ?
F2 C30 F3 106.70(12) . . ?
F3 C30 S1 111.49(10) . . ?
F7 C32 C33 118.54(18) . . ?
F7 C32 C37 120.58(18) . . ?
C37 C32 C33 120.87(17) . . ?
F8 C33 C32 119.06(16) . . ?
F8 C33 C34 120.11(16) . . ?
C34 C33 C32 120.83(16) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.44(15) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.79(16) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.17(17) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 118.88(17) . . ?
C32 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?

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
Br1 C27 C28 C29 178.06(11) . . . . ?
P1 P2 C12 N3 71.85(12) . . . . ?
P1 P2 C12 N4 -129.91(11) . . . . ?
P1 P2 C23 C24 113.96(13) . . . . ?
P1 C23 C24 C25 35.69(17) . . . . ?
P1 C23 C24 C29 -142.05(11) . . . . ?
P2 P1 C1 N1 74.03(12) . . . . ?
P2 P1 C1 N2 -115.20(11) . . . . ?
P2 P1 C23 C24 -126.56(12) . . . . ?
P2 C23 C24 C25 -55.95(18) . . . . ?
P2 C23 C24 C29 126.31(13) . . . . ?
N1 C2 C3 N2 -0.27(15) . . . . ?
N1 C2 C3 C8 -178.54(14) . . . . ?
N3 C13 C14 N4 0.21(15) . . . . ?
N3 C13 C14 C19 178.96(14) . . . . ?
C1 P1 C23 P2 -96.12(5) . . . . ?
C1 P1 C23 C24 137.31(10) . . . . ?
C1 N1 C2 C3 -0.56(15) . . . . ?
C1 N1 C2 C7 -178.95(13) . . . . ?
C1 N1 C4 C5 127.59(14) . . . . ?
C1 N1 C4 C6 -104.66(15) . . . . ?
C1 N2 C3 C2 1.00(15) . . . . ?
C1 N2 C3 C8 179.32(14) . . . . ?
C1 N2 C9 C10 -116.82(14) . . . . ?
C1 N2 C9 C11 115.69(14) . . . . ?
C2 N1 C1 P1 173.26(10) . . . . ?
C2 N1 C1 N2 1.18(15) . . . . ?
C2 N1 C4 C5 -52.59(18) . . . . ?
C2 N1 C4 C6 75.16(17) . . . . ?
C3 N2 C1 P1 -173.59(10) . . . . ?
C3 N2 C1 N1 -1.35(15) . . . . ?
C3 N2 C9 C10 60.03(17) . . . . ?
C3 N2 C9 C11 -67.46(17) . . . . ?
C4 N1 C1 P1 -6.89(19) . . . . ?
C4 N1 C1 N2 -178.97(12) . . . . ?
C4 N1 C2 C3 179.60(13) . . . . ?
C4 N1 C2 C7 1.2(2) . . . . ?
C7 C2 C3 N2 178.09(13) . . . . ?
C7 C2 C3 C8 -0.2(2) . . . . ?
C9 N2 C1 P1 3.75(19) . . . . ?
C9 N2 C1 N1 175.99(11) . . . . ?
C9 N2 C3 C2 -176.24(12) . . . . ?
C9 N2 C3 C8 2.1(2) . . . . ?
C12 P2 C23 P1 -91.83(6) . . . . ?
C12 P2 C23 C24 22.13(14) . . . . ?
C12 N3 C13 C14 -0.59(16) . . . . ?
C12 N3 C13 C18 177.59(14) . . . . ?
C12 N3 C15 C16 -128.82(16) . . . . ?
C12 N3 C15 C17 104.75(16) . . . . ?
C12 N4 C14 C13 0.24(16) . . . . ?
C12 N4 C14 C19 -178.54(13) . . . . ?
C12 N4 C20 C21 -103.65(15) . . . . ?
C12 N4 C20 C22 130.11(14) . . . . ?
C13 N3 C12 P2 161.95(10) . . . . ?
C13 N3 C12 N4 0.73(16) . . . . ?
C13 N3 C15 C16 53.8(2) . . . . ?
C13 N3 C15 C17 -72.62(19) . . . . ?
C14 N4 C12 P2 -162.37(10) . . . . ?
C14 N4 C12 N3 -0.60(16) . . . . ?
C14 N4 C20 C21 69.22(17) . . . . ?
C14 N4 C20 C22 -57.02(18) . . . . ?
C15 N3 C12 P2 -15.8(2) . . . . ?
C15 N3 C12 N4 -177.02(12) . . . . ?
C15 N3 C13 C14 177.09(13) . . . . ?
C15 N3 C13 C18 -4.7(2) . . . . ?
C18 C13 C14 N4 -177.94(14) . . . . ?
C18 C13 C14 C19 0.8(2) . . . . ?
C20 N4 C12 P2 11.55(19) . . . . ?
C20 N4 C12 N3 173.32(12) . . . . ?
C20 N4 C14 C13 -173.47(12) . . . . ?
C20 N4 C14 C19 7.7(2) . . . . ?
C23 P1 C1 N1 128.46(12) . . . . ?
C23 P1 C1 N2 -60.77(12) . . . . ?
C23 P2 C12 N3 126.79(12) . . . . ?
C23 P2 C12 N4 -74.98(13) . . . . ?
C23 C24 C25 C26 -178.82(13) . . . . ?
C23 C24 C29 C28 178.27(13) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C25 C24 C29 C28 0.4(2) . . . . ?
C25 C26 C27 Br1 -178.70(11) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C29 -1.0(2) . . . . ?
C27 C28 C29 C24 0.6(2) . . . . ?
C29 C24 C25 C26 -1.1(2) . . . . ?
O4 S2 C31 F4 60.86(13) . . . . ?
O4 S2 C31 F5 -58.93(13) . . . . ?
O4 S2 C31 F6 -178.97(12) . . . . ?
O5 S2 C31 F4 -179.13(11) . . . . ?
O5 S2 C31 F5 61.09(13) . . . . ?
O5 S2 C31 F6 -58.95(13) . . . . ?
O6 S2 C31 F4 -59.06(13) . . . . ?
O6 S2 C31 F5 -178.85(11) . . . . ?
O6 S2 C31 F6 61.12(13) . . . . ?
O1 S1 C30 F1 61.90(12) . . . . ?
O1 S1 C30 F2 -177.17(11) . . . . ?
O1 S1 C30 F3 -57.39(12) . . . . ?
O2 S1 C30 F1 -58.06(12) . . . . ?
O2 S1 C30 F2 62.87(13) . . . . ?
O2 S1 C30 F3 -177.35(10) . . . . ?
O3 S1 C30 F1 -178.41(11) . . . . ?
O3 S1 C30 F2 -57.48(13) . . . . ?
O3 S1 C30 F3 62.30(12) . . . . ?
F7 C32 C33 F8 -1.2(3) . . . . ?
F7 C32 C33 C34 178.71(16) . . . . ?
F7 C32 C37 C36 -179.36(17) . . . . ?
F8 C33 C34 C35 -179.32(14) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C33 C32 C37 C36 0.6(3) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C32 0.5(3) . . . . ?
C37 C32 C33 F8 178.85(16) . . . . ?
C37 C32 C33 C34 -1.2(3) . . . . ?

_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 4.063
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_jjw1722
_database_code_depnum_ccdc_archive 'CCDC 2501250'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 F10 N4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H42 F16 N4 O6 P2 S2'
_chemical_formula_weight         1080.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H40F16N4O6P2S2
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                   10.94280(10)
_cell_length_b                   14.67850(10)
_cell_length_c                   14.0224(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.4910(10)
_cell_angle_gamma                90
_cell_volume                     2233.11(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11104
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3020
_cell_measurement_theta_min      4.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -7 -4 0.0721
-1 -9 -2 0.0769
-5 -6 2 0.0936
-1 9 3 0.0737
6 5 -2 0.0829
3 -8 2 0.0650
3 -7 -5 0.0727
0 -2 -9 0.0579
-3 7 -4 0.0634
-3 8 5 0.0779
0 2 9 0.0746
2 5 -5 0.0656
0 -1 -1 0.0684
-4 5 0 0.0973
5 -5 1 0.0847
0 5 4 0.0605
-2 -5 4 0.0753

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.133
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
3.7208 -7.1449 -4.2686 0.1104 -0.1067 0.9881
-0.5086 -9.1877 -2.1779 -0.3548 0.3343 0.8731
-5.2735 -6.3278 1.5798 -0.7065 0.6688 0.2316
-0.5075 9.0594 2.7786 0.2551 -0.2398 -0.9367
5.9579 4.9683 -2.3772 0.7252 -0.6870 -0.0453
3.2735 -8.1547 1.5689 0.3589 0.4661 0.8086
2.5619 -7.4317 -5.0402 -0.0868 -0.1163 0.9894
0.1116 -1.7756 -8.8904 -0.5124 -0.6706 0.5363
-2.9951 6.9762 -4.3316 -0.4983 -0.6488 -0.5751
-2.6045 7.5150 4.8847 0.0742 0.0999 -0.9922
-0.1541 1.8826 8.8765 0.5082 0.6651 -0.5472
2.0000 5.0000 -5.0000 0.0709 -0.7743 -0.1302
0.0000 -1.0000 -1.0000 -0.0739 -0.0311 0.1299
-4.0000 5.0000 0.0000 -0.4230 -0.1328 -0.6335
5.0000 -5.0000 1.0000 0.6072 0.1834 0.6400
-0.0000 5.0000 4.0000 0.3140 0.0697 -0.6074
-2.0000 -5.0000 4.0000 -0.1265 0.6884 0.1724

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24861
_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         76.627
_diffrn_reflns_theta_min         4.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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   -109.00 -15.00   0.50    0.50    --  -38.50 -44.00-146.00  188
  2  ω    -47.00 -17.00   0.50    0.50    --  -38.50  44.00   4.00   60
  3  ω     -5.00  20.00   0.50    0.50    --   42.75 -44.00-146.00   50
  4  ω     59.00 113.00   0.50    0.50    --   42.75  44.00   4.00  108
  5  ω     92.00 119.00   0.50    2.00    --  111.00 -44.00-146.00   54
  6  ω     89.00 158.00   0.50    2.00    --  111.00  44.00   4.00  138
  7  ω    -60.00  31.00   0.50    0.50    --  -38.50  38.00-180.00  182
  8  ω    -82.00 -51.00   0.50    0.50    --  -38.50 125.00  30.00   62
  9  ω    -36.00  -6.00   0.50    0.50    --  -38.50 125.00  30.00   60
 10  ω    -15.00  31.00   0.50    0.50    --  -38.50  44.00   4.00   92
 11  ω     58.00  96.00   0.50    0.50    --   42.75-125.00-180.00   76
 12  ω     12.00  76.00   0.50    0.50    --   42.75 -99.00  30.00  128
 13  ω    124.00 151.00   0.50    2.00    --  111.00  77.00 -60.00   54
 14  ω     92.00 154.00   0.50    2.00    --  111.00  45.00-120.00  124
 15  ω    105.00 132.00   0.50    2.00    --  111.00  77.00 -90.00   54
 16  ω     30.00  73.00   0.50    2.00    --  111.00 -94.00-180.00   86
 17  ω     58.00  91.00   0.50    2.00    --  111.00-125.00 150.00   66
 18  ω     51.00 112.00   0.50    2.00    --  111.00-125.00-180.00  122
 19  ω     58.00 107.00   0.50    2.00    --  111.00 -94.00   0.00   98
 20  ω     42.00 112.00   0.50    2.00    --  111.00-125.00 -60.00  140
 21  ω     81.00 106.00   0.50    2.00    --  111.00 -94.00 150.00   50
 22  ω     63.00  90.00   0.50    2.00    --  111.00 -61.00 -60.00   54
 23  ω     99.00 126.00   0.50    2.00    --  111.00 125.00   0.00   54
 24  ω    105.00 177.00   0.50    2.00    --  111.00  77.00  60.00  144
 25  ω    137.00 162.00   0.50    2.00    --  111.00 125.00   0.00   50
 26  ω     73.00 103.00   0.50    2.00    --  111.00 -94.00 -60.00   60
 27  ω     32.00 102.00   0.50    2.00    --  111.00 -94.00 -30.00  140
 28  ω     32.00  67.00   0.50    2.00    --  111.00 -94.00  60.00   70
 29  ω     75.00 105.00   0.50    2.00    --  111.00 -94.00-180.00   60
 30  ω     87.00 176.00   0.50    2.00    --  111.00  45.00 120.00  178
 31  ω    103.00 143.00   0.50    2.00    --  111.00 125.00 -60.00   80
 32  ω    125.00 176.00   0.50    2.00    --  111.00  77.00-180.00  102
 33  ω     44.00  69.00   0.50    2.00    --  111.00 -94.00 -60.00   50
 34  ω     42.00  84.00   0.50    2.00    --  111.00-125.00-120.00   84
 35  ω     77.00 107.00   0.50    2.00    --  111.00 -94.00 -90.00   60
 36  ω     39.00 107.00   0.50    2.00    --  111.00 -94.00  30.00  136
 37  ω     68.00 107.00   0.50    2.00    --  111.00 -99.00-140.39   78
 38  ω     68.00 107.00   0.50    2.00    --  111.00 -94.00  60.00   78
 39  ω     30.00  70.00   0.50    2.00    --  111.00 -94.00  90.00   80
;
_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      0.1286379000
_diffrn_orient_matrix_UB_12      0.0183173000
_diffrn_orient_matrix_UB_13      0.0555970000
_diffrn_orient_matrix_UB_21      -0.0353175000
_diffrn_orient_matrix_UB_22      -0.0548054000
_diffrn_orient_matrix_UB_23      0.0859359000
_diffrn_orient_matrix_UB_31      0.0487108000
_diffrn_orient_matrix_UB_32      -0.0877251000
_diffrn_orient_matrix_UB_33      -0.0421950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4283
_reflns_number_total             4675
_reflns_odcompleteness_completeness 100.00
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.034
_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)+(0.0577P)²+1.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1071
_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. Uiso/Uaniso restraints and constraints
C9A \\sim C10A \\sim C11A \\sim C9B \\sim C10B \\sim C11B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C12(H12), C9A(H9A), C9B(H9B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10A(H10A,
 H10B,H10C), C11A(H11A,H11B,H11C), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.72041(13) 0.44662(9) 0.37040(11) 0.0299(3) Uani 1 1 d . . . . .
P1 P 0.48593(4) 0.52764(3) 0.40519(4) 0.03397(13) Uani 1 1 d . . . . .
F1 F 0.44018(11) 0.72570(7) 0.41723(9) 0.0418(3) Uani 1 1 d . . . . .
C1 C 0.61083(16) 0.48811(11) 0.34040(13) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.79437(17) 0.45178(11) 0.29852(13) 0.0327(4) Uani 1 1 d . . . . .
F2 F 0.46572(12) 0.89598(7) 0.48020(10) 0.0500(3) Uani 1 1 d . . . . .
N2 N 0.61492(15) 0.51688(9) 0.24945(11) 0.0363(3) Uani 1 1 d . . . . .
C3 C 0.72874(18) 0.49602(11) 0.22254(13) 0.0354(4) Uani 1 1 d . . . . .
F3 F 0.60659(14) 0.93486(8) 0.65000(11) 0.0578(4) Uani 1 1 d . . . . .
F4 F 0.72438(14) 0.79787(9) 0.75556(9) 0.0553(3) Uani 1 1 d . . . . .
C4 C 0.74857(16) 0.39942(11) 0.46459(12) 0.0303(3) Uani 1 1 d . . . . .
H4 H 0.672465 0.403216 0.496883 0.036 Uiso 1 1 calc R U . . .
F5 F 0.69957(11) 0.62455(8) 0.69236(9) 0.0447(3) Uani 1 1 d . . . . .
C5 C 0.85118(16) 0.44618(12) 0.53113(13) 0.0333(4) Uani 1 1 d . . . . .
H5A H 0.931381 0.427046 0.514145 0.050 Uiso 1 1 calc R U . . .
H5B H 0.845120 0.429119 0.597921 0.050 Uiso 1 1 calc R U . . .
H5C H 0.842914 0.512395 0.524055 0.050 Uiso 1 1 calc R U . . .
C6 C 0.77424(17) 0.29848(11) 0.45119(14) 0.0350(4) Uani 1 1 d . . . . .
H6A H 0.709946 0.272569 0.403734 0.053 Uiso 1 1 calc R U . . .
H6B H 0.774584 0.266733 0.512713 0.053 Uiso 1 1 calc R U . . .
H6C H 0.854692 0.291225 0.428527 0.053 Uiso 1 1 calc R U . . .
C7 C 0.92196(18) 0.41372(12) 0.30237(14) 0.0376(4) Uani 1 1 d . . . . .
H7A H 0.957821 0.405784 0.369619 0.056 Uiso 1 1 calc R U . . .
H7B H 0.973098 0.455824 0.270469 0.056 Uiso 1 1 calc R U . . .
H7C H 0.918421 0.354662 0.269528 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7714(2) 0.51906(13) 0.12885(14) 0.0444(5) Uani 1 1 d . . . . .
H8A H 0.710794 0.497333 0.076095 0.067 Uiso 1 1 calc R U . . .
H8B H 0.851006 0.489750 0.124900 0.067 Uiso 1 1 calc R U . . .
H8C H 0.780321 0.585258 0.123911 0.067 Uiso 1 1 calc R U . . .
C12 C 0.57051(16) 0.56956(11) 0.52212(14) 0.0334(4) Uani 1 1 d . . . . .
H12 H 0.659472 0.556318 0.518678 0.040 Uiso 1 1 calc R U . . .
C13 C 0.56649(16) 0.66752(11) 0.55425(14) 0.0331(4) Uani 1 1 d . . . . .
C14 C 0.50894(17) 0.73979(12) 0.50187(14) 0.0346(4) Uani 1 1 d . . . . .
C15 C 0.52198(18) 0.82918(12) 0.53367(15) 0.0392(4) Uani 1 1 d . . . . .
C16 C 0.5938(2) 0.84857(12) 0.61933(16) 0.0433(5) Uani 1 1 d . . . . .
C17 C 0.6528(2) 0.77957(13) 0.67292(15) 0.0421(4) Uani 1 1 d . . . . .
C18 C 0.63828(18) 0.69059(12) 0.63985(14) 0.0367(4) Uani 1 1 d . . . . .
C9A C 0.5016(7) 0.5597(5) 0.1964(5) 0.0357(12) Uani 0.586(12) 1 d . U P A 1
H9A H 0.443050 0.574072 0.243444 0.043 Uiso 0.586(12) 1 calc R U P A 1
C10A C 0.4398(7) 0.4929(5) 0.1221(5) 0.0501(14) Uani 0.586(12) 1 d . U P A 1
H10A H 0.500261 0.471046 0.081636 0.075 Uiso 0.586(12) 1 calc R U P A 1
H10B H 0.372141 0.523586 0.081777 0.075 Uiso 0.586(12) 1 calc R U P A 1
H10C H 0.407139 0.441158 0.154956 0.075 Uiso 0.586(12) 1 calc R U P A 1
C11A C 0.5392(6) 0.6490(3) 0.1514(5) 0.0484(14) Uani 0.586(12) 1 d . U P A 1
H11A H 0.597180 0.682099 0.198184 0.073 Uiso 0.586(12) 1 calc R U P A 1
H11B H 0.465858 0.686489 0.133055 0.073 Uiso 0.586(12) 1 calc R U P A 1
H11C H 0.578718 0.635349 0.094198 0.073 Uiso 0.586(12) 1 calc R U P A 1
C9B C 0.5281(10) 0.5663(7) 0.1715(7) 0.0350(16) Uani 0.414(12) 1 d . U P A 2
H9B H 0.569205 0.565207 0.111889 0.042 Uiso 0.414(12) 1 calc R U P A 2
C10B C 0.4135(10) 0.5117(7) 0.1503(8) 0.049(2) Uani 0.414(12) 1 d . U P A 2
H10D H 0.434852 0.448233 0.138285 0.074 Uiso 0.414(12) 1 calc R U P A 2
H10E H 0.363136 0.536434 0.093284 0.074 Uiso 0.414(12) 1 calc R U P A 2
H10F H 0.366893 0.514301 0.205379 0.074 Uiso 0.414(12) 1 calc R U P A 2
C11B C 0.5114(5) 0.6646(4) 0.1954(6) 0.0365(15) Uani 0.414(12) 1 d . U P A 2
H11D H 0.468772 0.669123 0.252478 0.055 Uiso 0.414(12) 1 calc R U P A 2
H11E H 0.462312 0.694828 0.141024 0.055 Uiso 0.414(12) 1 calc R U P A 2
H11F H 0.592223 0.694054 0.208289 0.055 Uiso 0.414(12) 1 calc R U P A 2
O1 O 0.70802(14) 0.68273(12) 0.37672(12) 0.0517(4) Uani 1 1 d . . . . .
S1 S 0.81269(4) 0.72838(3) 0.42886(3) 0.03291(12) Uani 1 1 d . . . . .
O2 O 0.79390(15) 0.82190(9) 0.45250(11) 0.0463(3) Uani 1 1 d . . . . .
O3 O 0.87880(14) 0.67520(9) 0.50480(10) 0.0432(3) Uani 1 1 d . . . . .
F6 F 0.94159(12) 0.65266(7) 0.30400(9) 0.0457(3) Uani 1 1 d . . . . .
F7 F 0.87538(14) 0.78720(9) 0.26488(9) 0.0546(3) Uani 1 1 d . . . . .
F8 F 1.02779(12) 0.76990(9) 0.37563(10) 0.0510(3) Uani 1 1 d . . . . .
C19 C 0.91954(18) 0.73480(12) 0.33945(14) 0.0357(4) 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
N1 C1 1.362(2) . ?
N1 C2 1.375(2) . ?
N1 C4 1.488(2) . ?
P1 C1 1.8313(18) . ?
P1 C12 1.8783(19) . ?
P1 C12 1.9027(18) 3_666 ?
F1 C14 1.336(2) . ?
C1 N2 1.350(2) . ?
C2 C3 1.369(3) . ?
C2 C7 1.498(3) . ?
F2 C15 1.335(2) . ?
N2 C3 1.382(3) . ?
N2 C9A 1.499(8) . ?
N2 C9B 1.534(10) . ?
C3 C8 1.489(3) . ?
F3 C16 1.339(2) . ?
F4 C17 1.339(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.526(2) . ?
C4 C6 1.524(2) . ?
F5 C18 1.343(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.509(2) . ?
C13 C14 1.393(3) . ?
C13 C18 1.388(3) . ?
C14 C15 1.387(2) . ?
C15 C16 1.377(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.388(2) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.524(11) . ?
C9A C11A 1.534(9) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C9B H9B 1.0000 . ?
C9B C10B 1.486(15) . ?
C9B C11B 1.497(13) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
O1 S1 1.4412(16) . ?
S1 O2 1.4332(13) . ?
S1 O3 1.4373(14) . ?
S1 C19 1.825(2) . ?
F6 C19 1.338(2) . ?
F7 C19 1.337(2) . ?
F8 C19 1.330(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
C1 N1 C2 109.14(15) . . ?
C1 N1 C4 123.69(15) . . ?
C2 N1 C4 127.09(14) . . ?
C1 P1 C12 110.10(8) . 3_666 ?
C1 P1 C12 102.84(8) . . ?
C12 P1 C12 86.30(7) . 3_666 ?
N1 C1 P1 132.26(14) . . ?
N2 C1 N1 107.18(16) . . ?
N2 C1 P1 119.25(13) . . ?
N1 C2 C7 126.02(16) . . ?
C3 C2 N1 107.31(16) . . ?
C3 C2 C7 126.65(17) . . ?
C1 N2 C3 109.32(15) . . ?
C1 N2 C9A 118.2(3) . . ?
C1 N2 C9B 136.7(4) . . ?
C3 N2 C9A 132.4(3) . . ?
C3 N2 C9B 114.0(4) . . ?
C2 C3 N2 107.02(16) . . ?
C2 C3 C8 126.99(18) . . ?
N2 C3 C8 125.99(17) . . ?
N1 C4 H4 106.7 . . ?
N1 C4 C5 112.58(13) . . ?
N1 C4 C6 111.31(14) . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C6 C4 C5 112.32(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C12 P1 93.70(7) . 3_666 ?
P1 C12 H12 105.4 3_666 . ?
P1 C12 H12 105.4 . . ?
C13 C12 P1 122.86(13) . . ?
C13 C12 P1 122.03(13) . 3_666 ?
C13 C12 H12 105.4 . . ?
C14 C13 C12 126.65(17) . . ?
C18 C13 C12 117.09(16) . . ?
C18 C13 C14 115.86(15) . . ?
F1 C14 C13 120.94(15) . . ?
F1 C14 C15 117.02(17) . . ?
C15 C14 C13 122.03(18) . . ?
F2 C15 C14 119.58(19) . . ?
F2 C15 C16 120.48(16) . . ?
C16 C15 C14 119.94(19) . . ?
F3 C16 C15 120.0(2) . . ?
F3 C16 C17 120.0(2) . . ?
C17 C16 C15 119.99(17) . . ?
F4 C17 C16 120.44(17) . . ?
F4 C17 C18 120.4(2) . . ?
C16 C17 C18 119.1(2) . . ?
F5 C18 C13 118.94(15) . . ?
F5 C18 C17 117.97(18) . . ?
C13 C18 C17 123.07(19) . . ?
N2 C9A H9A 108.7 . . ?
N2 C9A C10A 109.5(6) . . ?
N2 C9A C11A 108.3(5) . . ?
C10A C9A H9A 108.7 . . ?
C10A C9A C11A 112.8(7) . . ?
C11A C9A H9A 108.7 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2 C9B H9B 106.5 . . ?
C10B C9B N2 108.4(7) . . ?
C10B C9B H9B 106.5 . . ?
C10B C9B C11B 116.1(10) . . ?
C11B C9B N2 112.3(7) . . ?
C11B C9B H9B 106.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1 S1 C19 102.32(9) . . ?
O2 S1 O1 115.73(10) . . ?
O2 S1 O3 114.98(9) . . ?
O2 S1 C19 103.51(9) . . ?
O3 S1 O1 114.41(10) . . ?
O3 S1 C19 103.37(8) . . ?
F6 C19 S1 111.81(12) . . ?
F7 C19 S1 111.62(13) . . ?
F7 C19 F6 106.99(16) . . ?
F8 C19 S1 112.11(13) . . ?
F8 C19 F6 107.21(15) . . ?
F8 C19 F7 106.77(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N2 C3 -1.76(18) . . . . ?
N1 C1 N2 C9A 175.9(3) . . . . ?
N1 C1 N2 C9B 179.1(6) . . . . ?
N1 C2 C3 N2 -0.25(18) . . . . ?
N1 C2 C3 C8 178.88(16) . . . . ?
P1 C1 N2 C3 166.74(12) . . . . ?
P1 C1 N2 C9A -15.6(4) . . . . ?
P1 C1 N2 C9B -12.4(6) . . . . ?
P1 C12 C13 C14 -4.4(3) . . . . ?
P1 C12 C13 C14 -124.05(18) 3_666 . . . ?
P1 C12 C13 C18 63.6(2) 3_666 . . . ?
P1 C12 C13 C18 -176.71(13) . . . . ?
F1 C14 C15 F2 0.6(3) . . . . ?
F1 C14 C15 C16 -178.60(17) . . . . ?
C1 N1 C2 C3 -0.84(18) . . . . ?
C1 N1 C2 C7 -179.44(16) . . . . ?
C1 N1 C4 C5 -114.84(17) . . . . ?
C1 N1 C4 C6 118.02(17) . . . . ?
C1 P1 C12 P1 -109.78(8) . . . 3_666 ?
C1 P1 C12 C13 117.81(15) . . . . ?
C1 N2 C3 C2 1.26(18) . . . . ?
C1 N2 C3 C8 -177.88(16) . . . . ?
C1 N2 C9A C10A -105.4(6) . . . . ?
C1 N2 C9A C11A 131.2(6) . . . . ?
C1 N2 C9B C10B -58.5(11) . . . . ?
C1 N2 C9B C11B 71.1(10) . . . . ?
C2 N1 C1 P1 -164.80(13) . . . . ?
C2 N1 C1 N2 1.61(18) . . . . ?
C2 N1 C4 C5 68.9(2) . . . . ?
C2 N1 C4 C6 -58.2(2) . . . . ?
F2 C15 C16 F3 0.7(3) . . . . ?
F2 C15 C16 C17 -178.94(18) . . . . ?
C3 N2 C9A C10A 71.6(7) . . . . ?
C3 N2 C9A C11A -51.7(8) . . . . ?
C3 N2 C9B C10B 122.4(9) . . . . ?
C3 N2 C9B C11B -108.0(8) . . . . ?
F3 C16 C17 F4 -0.7(3) . . . . ?
F3 C16 C17 C18 179.98(18) . . . . ?
F4 C17 C18 F5 -1.1(3) . . . . ?
F4 C17 C18 C13 -179.24(17) . . . . ?
C4 N1 C1 P1 18.4(2) . . . . ?
C4 N1 C1 N2 -175.20(14) . . . . ?
C4 N1 C2 C3 175.84(15) . . . . ?
C4 N1 C2 C7 -2.8(3) . . . . ?
C7 C2 C3 N2 178.34(16) . . . . ?
C7 C2 C3 C8 -2.5(3) . . . . ?
C12 P1 C1 N1 -55.10(18) 3_666 . . . ?
C12 P1 C1 N1 35.65(18) . . . . ?
C12 P1 C1 N2 139.81(13) 3_666 . . . ?
C12 P1 C1 N2 -129.45(14) . . . . ?
C12 P1 C12 P1 0.0 3_666 . . 3_666 ?
C12 P1 C12 C13 -132.41(18) 3_666 . . . ?
C12 C13 C14 F1 5.9(3) . . . . ?
C12 C13 C14 C15 -172.80(17) . . . . ?
C12 C13 C18 F5 -4.7(2) . . . . ?
C12 C13 C18 C17 173.43(17) . . . . ?
C13 C14 C15 F2 179.37(16) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C13 C18 F5 -177.87(15) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 F3 179.90(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 F4 178.96(18) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 F5 178.28(17) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C18 C13 C14 F1 178.29(16) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C9A N2 C3 C2 -176.0(4) . . . . ?
C9A N2 C3 C8 4.9(5) . . . . ?
C9B N2 C3 C2 -179.4(5) . . . . ?
C9B N2 C3 C8 1.5(5) . . . . ?
O1 S1 C19 F6 -55.26(15) . . . . ?
O1 S1 C19 F7 64.55(15) . . . . ?
O1 S1 C19 F8 -175.70(13) . . . . ?
O2 S1 C19 F6 -175.90(13) . . . . ?
O2 S1 C19 F7 -56.08(16) . . . . ?
O2 S1 C19 F8 63.66(14) . . . . ?
O3 S1 C19 F6 63.87(15) . . . . ?
O3 S1 C19 F7 -176.32(13) . . . . ?
O3 S1 C19 F8 -56.57(14) . . . . ?

_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 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_jjw1724
_database_code_depnum_ccdc_archive 'CCDC 2501257'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N6 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H50 F6 N6 O6 P2 S2'
_chemical_formula_weight         950.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H50F6N6O6P2S2
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           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                   25.0983(7)
_cell_length_b                   9.1242(2)
_cell_length_c                   20.5645(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.348(2)
_cell_angle_gamma                90
_cell_volume                     4443.34(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9970
_cell_measurement_theta_min      4.8280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 13 0.0396
2 -2 -12 0.0272
-2 6 -2 0.0490
-1 -1 13 0.0477
16 -1 -5 0.0099
-5 1 -10 0.0481
-16 1 4 0.0333
-5 -2 -5 0.0440
5 -1 0 0.0325
5 1 -2 0.0299
5 0 2 0.0317
-5 2 1 0.0431

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
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
-1.5962 0.7005 12.8756 0.2442 -0.1511 0.9579
1.9970 -2.3806 -11.9655 -0.4727 0.2906 -0.8319
-1.5157 5.7967 -1.9083 0.8023 -0.4901 -0.3407
-1.2444 -0.9864 12.7192 0.0087 0.0051 0.9999
15.9890 -1.0680 -5.1640 -0.7562 -0.6467 -0.0994
-4.7907 1.3563 -10.3871 0.2752 0.2376 -0.9316
-15.9888 1.1364 4.3759 0.7594 0.6496 0.0360
-5.0045 -2.0040 -4.9928 -0.1190 0.5240 -0.4179
5.0029 -0.9997 -0.0040 -0.3122 -0.1546 0.1138
5.0008 1.0004 -2.0024 -0.0641 -0.3337 -0.0995
5.0036 0.0016 1.9947 -0.1660 -0.2820 0.2412
-5.0028 2.0007 1.0034 0.4510 0.0399 -0.0644

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.846
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   7.00   0.50    4.00    --  -38.50 105.00 104.00  174
  2  ω     40.00  67.00   0.50    4.00    --   42.50-105.00   4.00   54
  3  ω    126.00 156.00   0.50   16.00    --  111.00 105.00 104.00   60
  4  ω     64.00 108.00   0.50   16.00    --  111.00-105.00   4.00   88
  5  ω   -109.00 -16.00   0.50    4.00    --  -38.50 -38.00 -60.00  186
  6  ω   -103.00 -27.00   0.50    4.00    --  -38.50 -38.00  30.00  152
  7  ω     20.00  93.00   0.50    4.00    --   42.50  57.00-120.00  146
  8  ω      6.00  71.00   0.50    4.00    --   42.50 -99.00 -90.00  130
  9  ω     88.00 169.00   0.50   16.00    --  111.00  30.00  30.00  162
 10  ω     60.00 100.00   0.50   16.00    --  111.00-125.00 -60.00   80
 11  ω     45.00  73.00   0.50   16.00    --  111.00 -77.00 150.00   56
 12  ω    101.00 156.00   0.50   16.00    --  111.00 125.00  60.00  110
 13  ω     95.00 151.00   0.50   16.00    --  111.00  30.00-180.00  112
 14  ω     30.00 107.00   0.50   16.00    --  111.00 -94.00 120.00  154
 15  ω     31.00  96.00   0.50   16.00    --  111.00 -15.00-180.00  130
 16  ω     56.00 106.00   0.50   16.00    --  111.00 -94.00-180.00  100
 17  ω     33.00 107.00   0.50   16.00    --  111.00 -94.00-150.00  148
 18  ω     41.00  91.00   0.50   16.00    --  111.00-125.00   0.00  100
 19  ω     42.00 106.00   0.50   16.00    --  111.00 -45.00-180.00  128
 20  ω     58.00  85.00   0.50   16.00    --  111.00 -94.00  30.00   54
 21  ω     74.00 109.00   0.50   16.00    --  111.00-110.00  91.66   70
 22  ω     67.00 176.00   0.50   16.00    --  111.00  15.00 120.00  218
 23  ω    100.00 149.00   0.50   16.00    --  111.00 125.00 150.00   98
 24  ω     30.00  67.00   0.50   16.00    --  111.00 -94.00 150.00   74
 25  ω     73.00 105.00   0.50   16.00    --  111.00 -94.00 150.00   64
 26  ω     82.00 108.00   0.50   16.00    --  111.00-104.00 -45.83   52
 27  ω     32.00  57.00   0.50   16.00    --  111.00 -94.00  30.00   50
 28  ω    127.00 156.00   0.50   16.00    --  111.00 -15.00-180.00   58
 29  ω    109.00 141.00   0.50   16.00    --  111.00 -77.00 150.00   64
 30  ω     41.00  48.00   0.50   16.00    --  111.00 -61.00 -30.00   14
;
_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      -0.0361516000
_diffrn_orient_matrix_UB_12      0.1313681000
_diffrn_orient_matrix_UB_13      0.0073368000
_diffrn_orient_matrix_UB_21      -0.0513181000
_diffrn_orient_matrix_UB_22      -0.1020972000
_diffrn_orient_matrix_UB_23      -0.0125407000
_diffrn_orient_matrix_UB_31      0.0170837000
_diffrn_orient_matrix_UB_32      -0.0286126000
_diffrn_orient_matrix_UB_33      0.0780698000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3773
_reflns_number_total             4651
_reflns_odcompleteness_completeness 99.73
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.022
_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)+(0.0675P)²+2.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1148
_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 Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.33911(7) 0.80000(18) 0.18247(8) 0.0205(3) Uani 1 1 d . . . . .
P1 P 0.44927(2) 0.88279(5) 0.24838(2) 0.01885(12) Uani 1 1 d . . . . .
C1 C 0.38704(8) 0.7616(2) 0.23293(9) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.37685(7) 0.63705(19) 0.26172(8) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.29795(9) 0.6958(2) 0.17844(10) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.32182(9) 0.5931(2) 0.22735(10) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.62033(9) 1.0295(2) 0.65069(9) 0.0338(4) Uani 1 1 d . . . . .
C4 C 0.33295(8) 0.9356(2) 0.14012(10) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.371188 0.981868 0.153486 0.028 Uiso 1 1 calc R U . . .
C5 C 0.31630(9) 0.8991(2) 0.06353(10) 0.0276(4) Uani 1 1 d . . . . .
H5A H 0.340385 0.819935 0.056921 0.041 Uiso 1 1 calc R U . . .
H5B H 0.321107 0.986204 0.038126 0.041 Uiso 1 1 calc R U . . .
H5C H 0.276727 0.867833 0.046371 0.041 Uiso 1 1 calc R U . . .
C6 C 0.29435(9) 1.0456(2) 0.15769(11) 0.0280(4) Uani 1 1 d . . . . .
H6A H 0.255539 1.008387 0.141803 0.042 Uiso 1 1 calc R U . . .
H6B H 0.295829 1.139127 0.134887 0.042 Uiso 1 1 calc R U . . .
H6C H 0.306801 1.060350 0.207695 0.042 Uiso 1 1 calc R U . . .
C7 C 0.29721(9) 0.4493(2) 0.23713(11) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.313835 0.371037 0.217438 0.043 Uiso 1 1 calc R U . . .
H7B H 0.256238 0.451225 0.213927 0.043 Uiso 1 1 calc R U . . .
H7C H 0.305396 0.431265 0.286465 0.043 Uiso 1 1 calc R U . . .
C8 C 0.23969(9) 0.6951(2) 0.12713(11) 0.0282(4) Uani 1 1 d . . . . .
H8A H 0.225212 0.795661 0.119571 0.042 Uiso 1 1 calc R U . . .
H8B H 0.214981 0.635278 0.144650 0.042 Uiso 1 1 calc R U . . .
H8C H 0.240635 0.653986 0.083508 0.042 Uiso 1 1 calc R U . . .
C9 C 0.41700(9) 0.5673(3) 0.32405(10) 0.0294(5) Uani 1 1 d . . . . .
H9 H 0.452120 0.628091 0.337656 0.035 Uiso 1 1 calc R U . . .
C10 C 0.43399(11) 0.4143(3) 0.30953(12) 0.0404(6) Uani 1 1 d . . . . .
H10A H 0.402097 0.347202 0.302670 0.061 Uiso 1 1 calc R U . . .
H10B H 0.466083 0.380779 0.348666 0.061 Uiso 1 1 calc R U . . .
H10C H 0.444760 0.416091 0.267880 0.061 Uiso 1 1 calc R U . . .
C11 C 0.39413(13) 0.5735(3) 0.38402(11) 0.0425(6) Uani 1 1 d . . . . .
H11A H 0.378449 0.671066 0.386092 0.064 Uiso 1 1 calc R U . . .
H11B H 0.424789 0.553791 0.427211 0.064 Uiso 1 1 calc R U . . .
H11C H 0.364442 0.499623 0.377330 0.064 Uiso 1 1 calc R U . . .
C12 C 0.51503(8) 0.8067(2) 0.31306(9) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.514426 0.697155 0.311313 0.024 Uiso 1 1 calc R U . . .
C13 C 0.53278(8) 0.8582(2) 0.38643(9) 0.0192(4) Uani 1 1 d . . . . .
C14 C 0.54425(8) 0.7545(2) 0.43957(9) 0.0219(4) Uani 1 1 d . . . . .
H14 H 0.537990 0.653351 0.428744 0.026 Uiso 1 1 calc R U . . .
C15 C 0.56471(9) 0.7988(2) 0.50797(9) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.572501 0.728383 0.543926 0.028 Uiso 1 1 calc R U . . .
C16 C 0.57374(8) 0.9473(2) 0.52355(9) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.56062(8) 1.0520(2) 0.47113(10) 0.0219(4) Uani 1 1 d . . . . .
H17 H 0.565888 1.153339 0.482022 0.026 Uiso 1 1 calc R U . . .
C18 C 0.53981(8) 1.0067(2) 0.40298(9) 0.0210(4) Uani 1 1 d . . . . .
H18 H 0.530228 1.077667 0.367150 0.025 Uiso 1 1 calc R U . . .
C19 C 0.59870(9) 0.9931(2) 0.59446(10) 0.0256(4) Uani 1 1 d . . . . .
S1 S 0.39691(2) 0.39648(5) 0.10153(2) 0.02319(13) Uani 1 1 d . . . . .
O1 O 0.39889(7) 0.53079(17) 0.13909(8) 0.0315(3) Uani 1 1 d . . . . .
F1 F 0.32570(6) 0.52881(17) -0.00555(7) 0.0397(3) Uani 1 1 d . . . . .
F2 F 0.28617(6) 0.41087(18) 0.05762(8) 0.0418(3) Uani 1 1 d . . . . .
O2 O 0.39155(7) 0.26484(17) 0.13740(8) 0.0316(3) Uani 1 1 d . . . . .
F3 F 0.32068(6) 0.29314(17) -0.01006(7) 0.0424(3) Uani 1 1 d . . . . .
O3 O 0.43648(7) 0.39006(16) 0.06423(8) 0.0284(3) Uani 1 1 d . . . . .
C20 C 0.32887(9) 0.4074(2) 0.03243(11) 0.0298(4) 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
N1 C1 1.349(2) . ?
N1 C2 1.386(3) . ?
N1 C4 1.491(2) . ?
P1 P1 2.5253(10) 2_655 ?
P1 C1 1.853(2) . ?
P1 C12 1.8764(19) . ?
P1 C12 1.9058(19) 2_655 ?
C1 N2 1.345(3) . ?
N2 C3 1.386(3) . ?
N2 C9 1.486(2) . ?
C2 C3 1.360(3) . ?
C2 C8 1.493(3) . ?
C3 C7 1.491(3) . ?
N3 C19 1.151(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.527(3) . ?
C4 C6 1.519(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.518(4) . ?
C9 C11 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.500(2) . ?
C13 C14 1.401(3) . ?
C13 C18 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 C17 1.396(3) . ?
C16 C19 1.445(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
S1 O1 1.4406(15) . ?
S1 O2 1.4390(16) . ?
S1 O3 1.4431(16) . ?
S1 C20 1.827(2) . ?
F1 C20 1.342(3) . ?
F2 C20 1.336(3) . ?
F3 C20 1.332(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 N1 C2 108.97(16) . . ?
C1 N1 C4 123.92(16) . . ?
C2 N1 C4 127.09(16) . . ?
C1 P1 P1 142.17(6) . 2_655 ?
C1 P1 C12 113.22(9) . . ?
C1 P1 C12 102.93(8) . 2_655 ?
C12 P1 P1 47.62(6) 2_655 2_655 ?
C12 P1 P1 48.61(6) . 2_655 ?
C12 P1 C12 80.72(9) . 2_655 ?
N1 C1 P1 117.61(14) . . ?
N2 C1 N1 107.87(17) . . ?
N2 C1 P1 134.52(15) . . ?
C1 N2 C3 108.84(16) . . ?
C1 N2 C9 124.65(17) . . ?
C3 N2 C9 126.31(17) . . ?
N1 C2 C8 125.52(18) . . ?
C3 C2 N1 106.94(17) . . ?
C3 C2 C8 127.47(19) . . ?
N2 C3 C7 124.95(18) . . ?
C2 C3 N2 107.35(18) . . ?
C2 C3 C7 127.23(19) . . ?
N1 C4 H4 106.6 . . ?
N1 C4 C5 111.20(16) . . ?
N1 C4 C6 111.12(16) . . ?
C5 C4 H4 106.6 . . ?
C6 C4 H4 106.6 . . ?
C6 C4 C5 114.28(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.6 . . ?
N2 C9 C10 112.26(17) . . ?
N2 C9 C11 110.6(2) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C11 113.53(19) . . ?
C11 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 P1 83.77(7) . 2_655 ?
P1 C12 H12 110.2 . . ?
P1 C12 H12 110.2 2_655 . ?
C13 C12 P1 119.71(13) . . ?
C13 C12 P1 120.30(14) . 2_655 ?
C13 C12 H12 110.2 . . ?
C14 C13 C12 119.27(17) . . ?
C18 C13 C12 121.41(16) . . ?
C18 C13 C14 119.29(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.32(18) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.60(17) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.59(17) . . ?
C15 C16 C19 119.76(18) . . ?
C17 C16 C19 119.61(18) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.35(18) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.75(17) . . ?
C17 C18 H18 119.6 . . ?
N3 C19 C16 177.7(2) . . ?
O1 S1 O3 114.33(9) . . ?
O1 S1 C20 103.17(10) . . ?
O2 S1 O1 115.32(10) . . ?
O2 S1 O3 115.87(10) . . ?
O2 S1 C20 102.84(10) . . ?
O3 S1 C20 102.66(10) . . ?
F1 C20 S1 110.95(15) . . ?
F2 C20 S1 111.27(16) . . ?
F2 C20 F1 107.78(18) . . ?
F3 C20 S1 111.66(16) . . ?
F3 C20 F1 107.32(18) . . ?
F3 C20 F2 107.66(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N2 C3 1.9(2) . . . . ?
N1 C1 N2 C9 -173.19(18) . . . . ?
N1 C2 C3 N2 1.2(2) . . . . ?
N1 C2 C3 C7 -171.13(19) . . . . ?
P1 P1 C1 N1 -122.11(14) 2_655 . . . ?
P1 P1 C1 N2 58.5(2) 2_655 . . . ?
P1 P1 C12 C13 121.48(17) 2_655 . . . ?
P1 C1 N2 C3 -178.72(16) . . . . ?
P1 C1 N2 C9 6.2(3) . . . . ?
P1 C12 C13 C14 127.91(17) . . . . ?
P1 C12 C13 C14 -131.21(17) 2_655 . . . ?
P1 C12 C13 C18 46.8(2) 2_655 . . . ?
P1 C12 C13 C18 -54.1(2) . . . . ?
C1 N1 C2 C3 -0.1(2) . . . . ?
C1 N1 C2 C8 -177.26(19) . . . . ?
C1 N1 C4 C5 121.55(19) . . . . ?
C1 N1 C4 C6 -109.9(2) . . . . ?
C1 P1 C12 P1 140.13(8) . . . 2_655 ?
C1 P1 C12 C13 -98.39(16) . . . . ?
C1 N2 C3 C2 -2.0(2) . . . . ?
C1 N2 C3 C7 170.63(19) . . . . ?
C1 N2 C9 C10 -118.9(2) . . . . ?
C1 N2 C9 C11 113.1(2) . . . . ?
C2 N1 C1 P1 179.38(13) . . . . ?
C2 N1 C1 N2 -1.1(2) . . . . ?
C2 N1 C4 C5 -59.9(2) . . . . ?
C2 N1 C4 C6 68.6(2) . . . . ?
C3 N2 C9 C10 66.8(3) . . . . ?
C3 N2 C9 C11 -61.1(3) . . . . ?
C4 N1 C1 P1 -1.8(2) . . . . ?
C4 N1 C1 N2 177.69(16) . . . . ?
C4 N1 C2 C3 -178.85(17) . . . . ?
C4 N1 C2 C8 4.0(3) . . . . ?
C8 C2 C3 N2 178.32(19) . . . . ?
C8 C2 C3 C7 6.0(3) . . . . ?
C9 N2 C3 C2 173.01(19) . . . . ?
C9 N2 C3 C7 -14.4(3) . . . . ?
C12 P1 C1 N1 -88.43(15) 2_655 . . . ?
C12 P1 C1 N1 -173.75(14) . . . . ?
C12 P1 C1 N2 6.9(2) . . . . ?
C12 P1 C1 N2 92.2(2) 2_655 . . . ?
C12 P1 C12 P1 39.96(10) 2_655 . . 2_655 ?
C12 P1 C12 C13 161.44(15) 2_655 . . . ?
C12 C13 C14 C15 175.27(18) . . . . ?
C12 C13 C18 C17 -174.74(18) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C13 C18 C17 3.3(3) . . . . ?
C14 C15 C16 C17 2.2(3) . . . . ?
C14 C15 C16 C19 -175.71(19) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C18 C13 C14 C15 -2.8(3) . . . . ?
C19 C16 C17 C18 176.19(19) . . . . ?
O1 S1 C20 F1 57.65(18) . . . . ?
O1 S1 C20 F2 -62.36(18) . . . . ?
O1 S1 C20 F3 177.32(16) . . . . ?
O2 S1 C20 F1 177.90(15) . . . . ?
O2 S1 C20 F2 57.89(18) . . . . ?
O2 S1 C20 F3 -62.42(18) . . . . ?
O3 S1 C20 F1 -61.45(17) . . . . ?
O3 S1 C20 F2 178.55(15) . . . . ?
O3 S1 C20 F3 58.23(18) . . . . ?

_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 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_jjw1876
_database_code_depnum_ccdc_archive 'CCDC 2501252'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H53 N2 O3 P2, C F3 O3 S'
_chemical_formula_sum            'C30 H53 F3 N2 O6 P2 S'
_chemical_formula_weight         688.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H53F3N2O6P2S
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                   10.58510(10)
_cell_length_b                   18.8359(2)
_cell_length_c                   17.73090(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.9020(10)
_cell_angle_gamma                90
_cell_volume                     3522.25(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18520
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5450
_cell_measurement_theta_min      3.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 -9 0.2122
-1 -2 11 0.1638
6 0 4 0.1379
3 2 -11 0.1421
-6 0 -3 0.3061
-6 6 2 0.2560
2 9 7 0.1598
6 -6 -1 0.2188
1 -10 -6 0.1525

_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.346
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
-3.3459 1.2237 -9.4708 0.2223 0.6250 0.7483
-0.9757 -2.1259 11.3118 -0.3273 -0.9256 -0.1902
6.1614 0.0844 4.1885 -0.0401 -0.1078 -0.9934
2.8725 2.2550 -10.6067 0.3312 0.9384 -0.0986
-6.4411 -0.4669 -3.0388 -0.0069 0.0091 0.9999
-5.8402 6.3578 1.8611 0.4783 -0.4512 0.7534
1.6064 9.1397 6.9006 0.6465 -0.6136 -0.4533
6.0964 -5.6338 -1.2600 -0.4276 0.4031 -0.8091
0.9212 -10.0669 -6.4641 -0.7232 0.6853 0.0860

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41769
_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         76.981
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -49.00   0.50    0.50    --  -38.50 131.00  26.00   50
  2  ω    -61.00 -25.00   0.50    0.50    --  -38.50 139.00-158.00   72
  3  ω     63.00  92.00   0.50    0.50    --   42.75-131.00 -44.00   58
  4  ω     51.00 106.00   0.50    0.50    --   42.75-139.00 141.00  110
  5  ω     74.00 122.00   0.50    1.00    --  111.00-139.00 141.00   96
  6  ω     55.00  80.00   0.50    1.00    --  111.00-131.00 -44.00   50
  7  ω    108.00 133.00   0.50    1.00    --  111.00 139.00-158.00   50
  8  ω    116.00 144.00   0.50    1.00    --  111.00 131.00  26.00   56
  9  ω   -111.00 -17.00   0.50    0.50    --  -38.50 -38.00  90.00  188
 10  ω    -90.00 -18.00   0.50    0.50    --  -38.50 -38.00   0.00  144
 11  ω     21.00 115.00   0.50    0.50    --   42.75  38.00   0.00  188
 12  ω    -30.00  65.00   0.50    0.50    --   42.75 -38.00-180.00  190
 13  ω     70.00 129.00   0.50    1.00    --  111.00 -45.00 120.00  118
 14  ω     62.00 111.00   0.50    1.00    --  111.00-125.00-180.00   98
 15  ω     52.00  81.00   0.50    1.00    --  111.00 -61.00 -90.00   58
 16  ω     70.00 107.00   0.50    1.00    --  111.00 -94.00 150.00   74
 17  ω    121.00 149.00   0.50    1.00    --  111.00  77.00 -90.00   56
 18  ω     31.00  86.00   0.50    1.00    --  111.00 -94.00 -60.00  110
 19  ω     94.00 171.00   0.50    1.00    --  111.00  61.00   0.00  154
 20  ω     54.00 112.00   0.50    1.00    --  111.00-125.00  90.00  116
 21  ω     79.00 107.00   0.50    1.00    --  111.00 -94.00-180.00   56
 22  ω     43.00  99.00   0.50    1.00    --  111.00-125.00 150.00  112
 23  ω     79.00 107.00   0.50    1.00    --  111.00 -94.00 -30.00   56
 24  ω     89.00 177.00   0.50    1.00    --  111.00  45.00  90.00  176
 25  ω     75.00 112.00   0.50    1.00    --  111.00-125.00 -90.00   74
 26  ω     89.00 176.00   0.50    1.00    --  111.00  30.00  60.00  174
 27  ω     78.00 105.00   0.50    1.00    --  111.00-125.00-120.00   54
 28  ω     99.00 178.00   0.50    1.00    --  111.00  30.00 150.00  158
 29  ω     30.00  76.00   0.50    1.00    --  111.00 -94.00 -90.00   92
 30  ω     82.00 107.00   0.50    1.00    --  111.00 -94.00 -90.00   50
 31  ω     38.00  83.00   0.50    1.00    --  111.00 -77.00 -30.00   90
 32  ω     88.00 130.00   0.50    1.00    --  111.00 -77.00 -30.00   84
 33  ω     42.00  86.00   0.50    1.00    --  111.00-125.00-150.00   88
 34  ω     89.00 140.00   0.50    1.00    --  111.00  30.00-120.00  102
 35  ω    107.00 138.00   0.50    1.00    --  111.00 -61.00 -90.00   62
 36  ω    145.00 178.00   0.50    1.00    --  111.00  45.00 -30.00   66
 37  ω     66.00 105.00   0.50    1.00    --  111.00 -94.00-120.00   78
 38  ω    100.00 146.00   0.50    1.00    --  111.00 125.00 -90.00   92
 39  ω     87.00 139.00   0.50    1.00    --  111.00  45.00 -30.00  104
;
_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      0.0016419000
_diffrn_orient_matrix_UB_12      0.0807296000
_diffrn_orient_matrix_UB_13      -0.0136184000
_diffrn_orient_matrix_UB_21      0.0376997000
_diffrn_orient_matrix_UB_22      -0.0126460000
_diffrn_orient_matrix_UB_23      -0.0809501000
_diffrn_orient_matrix_UB_31      -0.1411570000
_diffrn_orient_matrix_UB_32      -0.0025404000
_diffrn_orient_matrix_UB_33      -0.0294672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6805
_reflns_number_total             7369
_reflns_odcompleteness_completeness 99.78
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.028
_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)+(0.0745P)²+1.5778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1189
_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:
 C4(H4), C9(H9), C12(H12), C18(H18), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), 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 Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42527(14) 0.46188(8) 0.39313(8) 0.0201(3) Uani 1 1 d . . . . .
P1 P 0.48350(3) 0.55166(2) 0.41428(2) 0.01988(10) Uani 1 1 d . . . . .
N1 N 0.30833(12) 0.43841(7) 0.40689(7) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.45047(10) 0.67245(6) 0.30323(6) 0.0221(2) Uani 1 1 d . . . . .
P2 P 0.46406(3) 0.58938(2) 0.30345(2) 0.01829(10) Uani 1 1 d . . . . .
C2 C 0.30320(16) 0.36523(9) 0.39867(9) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.57597(10) 0.57912(6) 0.25124(6) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.49330(12) 0.40419(7) 0.37569(7) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.41892(15) 0.34380(9) 0.37877(9) 0.0238(3) Uani 1 1 d . . . . .
O3 O 0.35051(10) 0.55293(6) 0.25555(6) 0.0209(2) Uani 1 1 d . . . . .
C4 C 0.20543(14) 0.48650(9) 0.42790(9) 0.0251(3) Uani 1 1 d . . . . .
H4 H 0.243695 0.534906 0.434159 0.030 Uiso 1 1 calc R U . . .
C5 C 0.09939(16) 0.49210(10) 0.36441(10) 0.0313(4) Uani 1 1 d . . . . .
H5A H 0.135741 0.502793 0.316685 0.047 Uiso 1 1 calc R U . . .
H5B H 0.040939 0.530132 0.376060 0.047 Uiso 1 1 calc R U . . .
H5C H 0.053291 0.446983 0.359660 0.047 Uiso 1 1 calc R U . . .
C6 C 0.15941(16) 0.46649(11) 0.50414(10) 0.0305(4) Uani 1 1 d . . . . .
H6A H 0.103359 0.425109 0.497905 0.046 Uiso 1 1 calc R U . . .
H6B H 0.112847 0.506477 0.523742 0.046 Uiso 1 1 calc R U . . .
H6C H 0.232389 0.454995 0.539817 0.046 Uiso 1 1 calc R U . . .
C7 C 0.19202(17) 0.32034(10) 0.41366(10) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.184789 0.317815 0.468330 0.048 Uiso 1 1 calc R U . . .
H7B H 0.203584 0.272436 0.393807 0.048 Uiso 1 1 calc R U . . .
H7C H 0.114630 0.341266 0.388697 0.048 Uiso 1 1 calc R U . . .
C8 C 0.46187(17) 0.27000(9) 0.36416(10) 0.0289(3) Uani 1 1 d . . . . .
H8A H 0.489005 0.266979 0.312781 0.043 Uiso 1 1 calc R U . . .
H8B H 0.391765 0.236842 0.369270 0.043 Uiso 1 1 calc R U . . .
H8C H 0.533044 0.257706 0.400836 0.043 Uiso 1 1 calc R U . . .
C9 C 0.62643(15) 0.40837(8) 0.35550(9) 0.0236(3) Uani 1 1 d . . . . .
H9 H 0.652784 0.459198 0.361265 0.028 Uiso 1 1 calc R U . . .
C10 C 0.71651(17) 0.36550(10) 0.40978(11) 0.0342(4) Uani 1 1 d . . . . .
H10A H 0.698751 0.375619 0.462052 0.051 Uiso 1 1 calc R U . . .
H10B H 0.804293 0.378620 0.402665 0.051 Uiso 1 1 calc R U . . .
H10C H 0.704319 0.314730 0.399477 0.051 Uiso 1 1 calc R U . . .
C11 C 0.63462(18) 0.38912(10) 0.27264(10) 0.0319(4) Uani 1 1 d . . . . .
H11A H 0.722218 0.394777 0.259680 0.048 Uiso 1 1 calc R U . . .
H11B H 0.578927 0.420481 0.240683 0.048 Uiso 1 1 calc R U . . .
H11C H 0.607973 0.339721 0.264240 0.048 Uiso 1 1 calc R U . . .
C12 C 0.36527(16) 0.71281(9) 0.34972(10) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.292701 0.682331 0.362433 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4413(2) 0.73701(10) 0.42147(10) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.477970 0.695002 0.448850 0.050 Uiso 1 1 calc R U . . .
H13B H 0.384059 0.761013 0.454720 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5478(3) 0.78764(12) 0.40499(14) 0.0536(6) Uani 1 1 d . . . . .
H14A H 0.609595 0.762441 0.375744 0.064 Uiso 1 1 calc R U . . .
H14B H 0.592628 0.803702 0.453262 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4956(3) 0.85196(12) 0.36013(15) 0.0548(6) Uani 1 1 d . . . . .
H15A H 0.566557 0.883087 0.348106 0.066 Uiso 1 1 calc R U . . .
H15B H 0.439454 0.879527 0.391063 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4213(2) 0.82816(10) 0.28677(12) 0.0396(4) Uani 1 1 d . . . . .
H16A H 0.382759 0.870224 0.260393 0.048 Uiso 1 1 calc R U . . .
H16B H 0.480312 0.806131 0.253217 0.048 Uiso 1 1 calc R U . . .
C17 C 0.31733(18) 0.77525(10) 0.30116(11) 0.0350(4) Uani 1 1 d . . . . .
H17A H 0.250149 0.800010 0.326525 0.042 Uiso 1 1 calc R U . . .
H17B H 0.278960 0.757200 0.251990 0.042 Uiso 1 1 calc R U . . .
C18 C 0.69750(14) 0.61750(9) 0.26940(9) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.702682 0.634424 0.323036 0.028 Uiso 1 1 calc R U . . .
C19 C 0.70088(16) 0.68058(9) 0.21640(10) 0.0288(3) Uani 1 1 d . . . . .
H19A H 0.776631 0.709802 0.231383 0.035 Uiso 1 1 calc R U . . .
H19B H 0.624854 0.710369 0.220985 0.035 Uiso 1 1 calc R U . . .
C20 C 0.70466(18) 0.65711(10) 0.13430(11) 0.0337(4) Uani 1 1 d . . . . .
H20A H 0.624625 0.632424 0.117428 0.040 Uiso 1 1 calc R U . . .
H20B H 0.712066 0.699359 0.101763 0.040 Uiso 1 1 calc R U . . .
C21 C 0.81599(18) 0.60770(11) 0.12567(11) 0.0362(4) Uani 1 1 d . . . . .
H21A H 0.896353 0.633466 0.138911 0.043 Uiso 1 1 calc R U . . .
H21B H 0.815084 0.592087 0.072311 0.043 Uiso 1 1 calc R U . . .
C22 C 0.80923(16) 0.54289(10) 0.17690(11) 0.0325(4) Uani 1 1 d . . . . .
H22A H 0.884607 0.512571 0.172376 0.039 Uiso 1 1 calc R U . . .
H22B H 0.732854 0.514662 0.160555 0.039 Uiso 1 1 calc R U . . .
C23 C 0.80393(15) 0.56547(10) 0.25934(10) 0.0288(3) Uani 1 1 d . . . . .
H23A H 0.792115 0.522853 0.290656 0.035 Uiso 1 1 calc R U . . .
H23B H 0.885726 0.587584 0.277606 0.035 Uiso 1 1 calc R U . . .
C24 C 0.32620(14) 0.56642(8) 0.17357(8) 0.0210(3) Uani 1 1 d . . . . .
H24 H 0.374795 0.609338 0.159724 0.025 Uiso 1 1 calc R U . . .
C25 C 0.36874(15) 0.50297(9) 0.12985(9) 0.0255(3) Uani 1 1 d . . . . .
H25A H 0.325697 0.459640 0.146167 0.031 Uiso 1 1 calc R U . . .
H25B H 0.461318 0.496251 0.140448 0.031 Uiso 1 1 calc R U . . .
C26 C 0.33674(15) 0.51458(10) 0.04466(9) 0.0274(3) Uani 1 1 d . . . . .
H26A H 0.387956 0.554466 0.027424 0.033 Uiso 1 1 calc R U . . .
H26B H 0.359112 0.471423 0.016842 0.033 Uiso 1 1 calc R U . . .
C27 C 0.19594(16) 0.53098(10) 0.02650(9) 0.0293(3) Uani 1 1 d . . . . .
H27A H 0.179499 0.541686 -0.028117 0.035 Uiso 1 1 calc R U . . .
H27B H 0.144939 0.488875 0.037936 0.035 Uiso 1 1 calc R U . . .
C28 C 0.15597(17) 0.59424(10) 0.07286(10) 0.0307(4) Uani 1 1 d . . . . .
H28A H 0.063902 0.602683 0.061967 0.037 Uiso 1 1 calc R U . . .
H28B H 0.201488 0.637306 0.058107 0.037 Uiso 1 1 calc R U . . .
C29 C 0.18560(15) 0.58057(9) 0.15788(9) 0.0264(3) Uani 1 1 d . . . . .
H29A H 0.161216 0.622435 0.187124 0.032 Uiso 1 1 calc R U . . .
H29B H 0.136576 0.539154 0.173579 0.032 Uiso 1 1 calc R U . . .
S1 S 0.99125(4) 0.71345(2) 0.39447(2) 0.02733(11) Uani 1 1 d . . . . .
F1 F 0.96337(12) 0.79988(7) 0.50846(6) 0.0427(3) Uani 1 1 d . . . . .
F2 F 0.9123(2) 0.84577(9) 0.40002(9) 0.0859(6) Uani 1 1 d . . . . .
F3 F 1.10934(19) 0.83099(9) 0.43837(10) 0.0801(6) Uani 1 1 d . . . . .
O4 O 0.86276(14) 0.69156(9) 0.40171(8) 0.0442(4) Uani 1 1 d . . . . .
O5 O 1.08530(15) 0.67581(9) 0.44117(9) 0.0512(4) Uani 1 1 d . . . . .
O6 O 1.02140(14) 0.72670(8) 0.31820(8) 0.0409(3) Uani 1 1 d . . . . .
C30 C 0.9941(2) 0.80159(11) 0.43702(12) 0.0422(5) 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 P1 1.8277(16) . ?
C1 N1 1.356(2) . ?
C1 N2 1.354(2) . ?
P1 P2 2.0831(5) . ?
N1 C2 1.387(2) . ?
N1 C4 1.488(2) . ?
O1 P2 1.5713(11) . ?
O1 C12 1.4825(18) . ?
P2 O2 1.5764(11) . ?
P2 O3 1.5694(11) . ?
C2 C3 1.364(2) . ?
C2 C7 1.491(2) . ?
O2 C18 1.4867(17) . ?
N2 C3 1.387(2) . ?
N2 C9 1.485(2) . ?
C3 C8 1.492(2) . ?
O3 C24 1.4765(17) . ?
C4 H4 1.0000 . ?
C4 C5 1.524(2) . ?
C4 C6 1.523(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.527(2) . ?
C9 C11 1.523(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.516(3) . ?
C12 C17 1.519(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.517(2) . ?
C18 C23 1.515(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C25 1.514(2) . ?
C24 C29 1.514(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.535(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.529(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.528(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.535(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
S1 O4 1.4374(14) . ?
S1 O5 1.4278(15) . ?
S1 O6 1.4375(14) . ?
S1 C30 1.823(2) . ?
F1 C30 1.335(2) . ?
F2 C30 1.333(3) . ?
F3 C30 1.338(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
N1 C1 P1 124.18(11) . . ?
N2 C1 P1 127.80(11) . . ?
N2 C1 N1 106.91(13) . . ?
C1 P1 P2 96.76(5) . . ?
C1 N1 C2 109.47(13) . . ?
C1 N1 C4 123.06(13) . . ?
C2 N1 C4 127.47(13) . . ?
C12 O1 P2 124.69(10) . . ?
O1 P2 P1 110.10(5) . . ?
O1 P2 O2 101.18(6) . . ?
O2 P2 P1 119.58(4) . . ?
O3 P2 P1 111.75(4) . . ?
O3 P2 O1 111.63(6) . . ?
O3 P2 O2 101.99(6) . . ?
N1 C2 C7 124.70(15) . . ?
C3 C2 N1 107.06(14) . . ?
C3 C2 C7 128.16(16) . . ?
C18 O2 P2 119.53(9) . . ?
C1 N2 C3 109.54(13) . . ?
C1 N2 C9 123.13(13) . . ?
C3 N2 C9 127.33(13) . . ?
C2 C3 N2 107.02(14) . . ?
C2 C3 C8 127.89(15) . . ?
N2 C3 C8 125.08(15) . . ?
C24 O3 P2 121.24(9) . . ?
N1 C4 H4 106.5 . . ?
N1 C4 C5 111.46(13) . . ?
N1 C4 C6 111.60(13) . . ?
C5 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
C6 C4 C5 113.67(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.8 . . ?
N2 C9 C10 111.98(14) . . ?
N2 C9 C11 110.69(13) . . ?
C10 C9 H9 106.8 . . ?
C11 C9 H9 106.8 . . ?
C11 C9 C10 113.47(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 H12 110.3 . . ?
O1 C12 C13 108.43(14) . . ?
O1 C12 C17 105.75(13) . . ?
C13 C12 H12 110.3 . . ?
C13 C12 C17 111.75(15) . . ?
C17 C12 H12 110.3 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.05(17) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.9(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.34(17) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.11(18) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C12 C17 C16 113.00(16) . . ?
C12 C17 H17A 109.0 . . ?
C12 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O2 C18 H18 109.7 . . ?
O2 C18 C19 108.21(12) . . ?
O2 C18 C23 107.35(12) . . ?
C19 C18 H18 109.7 . . ?
C23 C18 H18 109.7 . . ?
C23 C18 C19 112.12(14) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.60(14) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 110.95(15) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.70(14) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.73(15) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C18 C23 C22 112.40(14) . . ?
C18 C23 H23A 109.1 . . ?
C18 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
O3 C24 H24 109.3 . . ?
O3 C24 C25 109.50(12) . . ?
O3 C24 C29 107.28(12) . . ?
C25 C24 H24 109.3 . . ?
C25 C24 C29 112.07(13) . . ?
C29 C24 H24 109.3 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 109.95(13) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.41(13) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.73(14) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.78(14) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C24 C29 C28 108.97(13) . . ?
C24 C29 H29A 109.9 . . ?
C24 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O4 S1 O6 114.94(9) . . ?
O4 S1 C30 101.92(10) . . ?
O5 S1 O4 115.08(11) . . ?
O5 S1 O6 115.59(10) . . ?
O5 S1 C30 103.07(11) . . ?
O6 S1 C30 103.53(9) . . ?
F1 C30 S1 111.96(13) . . ?
F1 C30 F3 106.78(18) . . ?
F2 C30 S1 112.21(16) . . ?
F2 C30 F1 106.34(19) . . ?
F2 C30 F3 107.7(2) . . ?
F3 C30 S1 111.54(16) . . ?

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
C1 N1 C2 C3 -0.61(17) . . . . ?
C1 N1 C2 C7 176.34(15) . . . . ?
C1 N1 C4 C5 110.33(16) . . . . ?
C1 N1 C4 C6 -121.38(16) . . . . ?
C1 N2 C3 C2 -0.12(17) . . . . ?
C1 N2 C3 C8 -179.02(15) . . . . ?
C1 N2 C9 C10 120.29(16) . . . . ?
C1 N2 C9 C11 -112.01(16) . . . . ?
P1 C1 N1 C2 -168.21(11) . . . . ?
P1 C1 N1 C4 11.4(2) . . . . ?
P1 C1 N2 C3 167.94(11) . . . . ?
P1 C1 N2 C9 -13.0(2) . . . . ?
P1 P2 O2 C18 -67.01(11) . . . . ?
P1 P2 O3 C24 -174.20(9) . . . . ?
N1 C1 P1 P2 -103.85(12) . . . . ?
N1 C1 N2 C3 -0.25(16) . . . . ?
N1 C1 N2 C9 178.81(13) . . . . ?
N1 C2 C3 N2 0.43(17) . . . . ?
N1 C2 C3 C8 179.30(15) . . . . ?
O1 P2 O2 C18 53.99(12) . . . . ?
O1 P2 O3 C24 62.00(12) . . . . ?
O1 C12 C13 C14 63.0(2) . . . . ?
O1 C12 C17 C16 -66.99(19) . . . . ?
P2 O1 C12 C13 95.54(15) . . . . ?
P2 O1 C12 C17 -144.47(12) . . . . ?
P2 O2 C18 C19 -102.04(13) . . . . ?
P2 O2 C18 C23 136.76(12) . . . . ?
P2 O3 C24 C25 104.50(13) . . . . ?
P2 O3 C24 C29 -133.66(11) . . . . ?
C2 N1 C4 C5 -70.1(2) . . . . ?
C2 N1 C4 C6 58.2(2) . . . . ?
O2 P2 O3 C24 -45.30(12) . . . . ?
O2 C18 C19 C20 -65.24(16) . . . . ?
O2 C18 C23 C22 66.32(17) . . . . ?
N2 C1 P1 P2 89.83(13) . . . . ?
N2 C1 N1 C2 0.53(16) . . . . ?
N2 C1 N1 C4 -179.85(13) . . . . ?
C3 N2 C9 C10 -60.8(2) . . . . ?
C3 N2 C9 C11 66.9(2) . . . . ?
O3 P2 O2 C18 169.20(10) . . . . ?
O3 C24 C25 C26 176.68(12) . . . . ?
O3 C24 C29 C28 -179.49(13) . . . . ?
C4 N1 C2 C3 179.80(14) . . . . ?
C4 N1 C2 C7 -3.3(2) . . . . ?
C7 C2 C3 N2 -176.37(16) . . . . ?
C7 C2 C3 C8 2.5(3) . . . . ?
C9 N2 C3 C2 -179.13(14) . . . . ?
C9 N2 C3 C8 2.0(2) . . . . ?
C12 O1 P2 P1 -46.71(12) . . . . ?
C12 O1 P2 O2 -174.16(12) . . . . ?
C12 O1 P2 O3 78.02(13) . . . . ?
C12 C13 C14 C15 56.8(2) . . . . ?
C13 C12 C17 C16 50.8(2) . . . . ?
C13 C14 C15 C16 -56.8(3) . . . . ?
C14 C15 C16 C17 54.6(3) . . . . ?
C15 C16 C17 C12 -52.0(2) . . . . ?
C17 C12 C13 C14 -53.2(2) . . . . ?
C18 C19 C20 C21 -55.70(18) . . . . ?
C19 C18 C23 C22 -52.39(18) . . . . ?
C19 C20 C21 C22 57.55(19) . . . . ?
C20 C21 C22 C23 -56.40(19) . . . . ?
C21 C22 C23 C18 53.95(19) . . . . ?
C23 C18 C19 C20 52.96(18) . . . . ?
C24 C25 C26 C27 -54.88(19) . . . . ?
C25 C24 C29 C28 -59.27(18) . . . . ?
C25 C26 C27 C28 55.0(2) . . . . ?
C26 C27 C28 C29 -56.7(2) . . . . ?
C27 C28 C29 C24 58.13(19) . . . . ?
C29 C24 C25 C26 57.76(18) . . . . ?
O4 S1 C30 F1 58.20(18) . . . . ?
O4 S1 C30 F2 -61.30(18) . . . . ?
O4 S1 C30 F3 177.80(16) . . . . ?
O5 S1 C30 F1 -61.39(19) . . . . ?
O5 S1 C30 F2 179.11(16) . . . . ?
O5 S1 C30 F3 58.21(18) . . . . ?
O6 S1 C30 F1 177.81(16) . . . . ?
O6 S1 C30 F2 58.32(18) . . . . ?
O6 S1 C30 F3 -62.59(18) . . . . ?

_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 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# 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_jjw1351
_database_code_depnum_ccdc_archive 'CCDC 2501251'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C24 H35 N3 O2 P'
_chemical_formula_sum            'C25 H35 F3 N3 O5 P S'
_chemical_formula_weight         577.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H35F3N3O5PS
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.5490(2)
_cell_length_b                   8.46980(10)
_cell_length_c                   15.24110(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2781.74(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16298
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9730
_cell_measurement_theta_min      4.1080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.734
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 -8 0.0467
3 -4 7 0.1116
2 2 9 0.0576
-1 5 2 0.0786
-3 5 -2 0.0865
-3 4 -7 0.0879
-5 -5 -4 0.0638
-13 0 3 0.0349
-3 4 6 0.0756
4 5 5 0.0843
12 -1 -4 0.0371
4 1 5 0.0611
-3 0 5 0.0590

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
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
-1.4827 -2.8440 -8.4026 0.0132 0.4543 0.8908
3.4617 -3.5838 7.0890 -0.0247 -0.9854 0.1685
2.0644 1.8965 9.1707 -0.0171 -0.6173 -0.7865
-1.3391 5.3463 2.1104 0.0072 0.3521 -0.9360
-2.5735 5.2809 -2.0638 0.0168 0.7133 -0.7006
-3.4583 3.6121 -7.0431 0.0247 0.9842 -0.1753
-4.9542 -4.5928 -4.1662 0.3751 -0.0080 0.9270
-13.2547 0.2299 3.1331 0.9763 -0.0251 -0.2151
-2.9139 4.3765 5.6236 0.2052 -0.0068 -0.9787
3.7488 4.6674 4.5124 -0.2864 0.0057 -0.9581
12.4858 -1.1176 -3.9792 -0.9177 0.0239 0.3966
4.0010 1.0000 4.9999 -0.2088 -0.3862 -0.4214
-2.9996 0.0000 5.0000 0.3022 -0.3679 -0.2732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28113
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.835
_diffrn_reflns_theta_min         4.103
_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 0.995
_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    --   42.50  38.00-120.00  190
  2  ω     73.00  98.00   0.50    1.50    --   42.50-125.00 -90.00   50
  3  ω    -11.00  56.00   0.50    1.50    --   42.50 -77.00 -90.00  134
  4  ω     32.00  95.00   0.50    1.50    --   42.50-125.00-120.00  126
  5  ω    -28.00  68.00   0.50    1.50    --   42.50 -57.00 -30.00  192
  6  ω     16.00 109.00   0.50    1.50    --   42.50  57.00 120.00  186
  7  ω     45.00 111.00   0.50    6.00    --  111.00 -45.00 120.00  132
  8  ω     40.00  85.00   0.50    6.00    --  111.00 -94.00  30.00   90
  9  ω     34.00 131.00   0.50    6.00    --  111.00 -15.00 -90.00  194
 10  ω     66.00 126.00   0.50    6.00    --  111.00  15.00-150.00  120
 11  ω     83.00 112.00   0.50    6.00    --  111.00-125.00 -90.00   58
 12  ω     54.00  81.00   0.50    6.00    --  111.00 -30.00  60.00   54
 13  ω    110.00 135.00   0.50    6.00    --  111.00 -30.00  60.00   50
 14  ω    139.00 167.00   0.50    6.00    --  111.00  45.00  60.00   56
 15  ω     38.00  91.00   0.50    6.00    --  111.00-114.00 -74.33  106
 16  ω     33.00 102.00   0.50    6.00    --  111.00 -94.00 -30.00  138
 17  ω     65.00 112.00   0.50    6.00    --  111.00-125.00 150.00   94
 18  ω     96.00 125.00   0.50    6.00    --  111.00 -45.00-120.00   58
 19  ω     49.00 137.00   0.50    6.00    --  111.00 -61.00  30.00  176
 20  ω     56.00  83.00   0.50    6.00    --  111.00 -45.00-120.00   54
 21  ω     93.00 178.00   0.50    6.00    --  111.00  45.00  90.00  170
 22  ω    134.00 159.00   0.50    6.00    --  111.00  15.00-150.00   50
 23  ω     36.00 107.00   0.50    6.00    --  111.00 -94.00  60.00  142
 24  ω     62.00 107.00   0.50    6.00    --  111.00 -94.00   0.00   90
 25  ω    113.00 140.00   0.50    6.00    --  111.00 125.00-120.00   54
 26  ω    105.00 177.00   0.50    6.00    --  111.00  77.00-150.00  144
 27  ω     83.00 138.00   0.50    6.00    --  111.00 -61.00 120.00  110
 28  ω     72.00 107.00   0.50    6.00    --  111.00 -94.00 150.00   70
 29  ω     82.00 107.00   0.50    6.00    --  111.00 -94.00 120.00   50
 30  ω     39.00 110.00   0.50    6.00    --  111.00-115.00 -49.90  142
;
_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      -0.0696495000
_diffrn_orient_matrix_UB_12      -0.0234636000
_diffrn_orient_matrix_UB_13      0.0186660000
_diffrn_orient_matrix_UB_21      -0.0161425000
_diffrn_orient_matrix_UB_22      0.0946723000
_diffrn_orient_matrix_UB_23      -0.0832593000
_diffrn_orient_matrix_UB_31      0.0007540000
_diffrn_orient_matrix_UB_32      -0.1534857000
_diffrn_orient_matrix_UB_33      -0.0541934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.883
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                5648
_reflns_number_total             5720
_reflns_odcompleteness_completeness 99.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5720
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.050
_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)+(0.0441P)²+0.6766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0741
_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:
 C6(H6), C9(H9), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.52476(3) 0.75726(6) 0.35839(4) 0.02738(13) Uani 1 1 d . . . . .
F1 F 0.64217(7) 0.6748(2) 0.36312(15) 0.0499(4) Uani 1 1 d . . . . .
F2 F 0.57957(8) 0.49316(17) 0.40557(11) 0.0353(3) Uani 1 1 d . . . . .
F3 F 0.58901(13) 0.5489(3) 0.26762(12) 0.0653(7) Uani 1 1 d . . . . .
O3 O 0.53538(11) 0.8175(2) 0.44528(14) 0.0407(5) Uani 1 1 d . . . . .
O4 O 0.46992(10) 0.6650(3) 0.3476(2) 0.0573(7) Uani 1 1 d . . . . .
O5 O 0.53725(11) 0.8666(3) 0.28842(15) 0.0432(5) Uani 1 1 d . . . . .
C25 C 0.58643(13) 0.6112(3) 0.34824(16) 0.0314(5) Uani 1 1 d . . . . .
P1 P 0.60714(2) 0.11256(6) 0.61916(4) 0.01928(11) Uani 1 1 d . . . . .
O1 O 0.72152(9) 0.4178(2) 0.18144(13) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.65654(9) 0.2286(2) 0.15458(12) 0.0319(4) Uani 1 1 d . . . . .
N1 N 0.56702(8) 0.4434(2) 0.63448(12) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.50382(9) 0.2862(2) 0.56586(12) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.68811(9) 0.3078(2) 0.20546(13) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.55988(10) 0.2936(2) 0.60503(14) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.47465(10) 0.4308(3) 0.57260(15) 0.0231(4) Uani 1 1 d . . . . .
C3 C 0.51403(10) 0.5293(2) 0.61602(16) 0.0230(4) Uani 1 1 d . . . . .
C4 C 0.41151(12) 0.4696(3) 0.53773(19) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.413947 0.486301 0.475520 0.051 Uiso 1 1 calc R U . . .
H4B H 0.396407 0.563723 0.565596 0.051 Uiso 1 1 calc R U . . .
H4C H 0.383705 0.383735 0.549701 0.051 Uiso 1 1 calc R U . . .
C5 C 0.50329(12) 0.6974(3) 0.64196(19) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.465037 0.733785 0.616803 0.046 Uiso 1 1 calc R U . . .
H5B H 0.536908 0.761438 0.620999 0.046 Uiso 1 1 calc R U . . .
H5C H 0.501015 0.704722 0.704731 0.046 Uiso 1 1 calc R U . . .
C6 C 0.48007(10) 0.1445(3) 0.51796(16) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.512574 0.063864 0.521728 0.027 Uiso 1 1 calc R U . . .
C7 C 0.47178(12) 0.1818(3) 0.42137(16) 0.0292(5) Uani 1 1 d . . . . .
H7A H 0.436956 0.251236 0.414000 0.044 Uiso 1 1 calc R U . . .
H7B H 0.464549 0.085731 0.389536 0.044 Uiso 1 1 calc R U . . .
H7C H 0.508572 0.232009 0.399415 0.044 Uiso 1 1 calc R U . . .
C8 C 0.42268(12) 0.0753(3) 0.56190(18) 0.0324(5) Uani 1 1 d . . . . .
H8A H 0.430619 0.060821 0.623351 0.049 Uiso 1 1 calc R U . . .
H8B H 0.412949 -0.024684 0.535613 0.049 Uiso 1 1 calc R U . . .
H8C H 0.388317 0.146160 0.554404 0.049 Uiso 1 1 calc R U . . .
C9 C 0.62711(11) 0.5075(3) 0.66572(15) 0.0233(4) Uani 1 1 d . . . . .
H9 H 0.654670 0.416946 0.675004 0.028 Uiso 1 1 calc R U . . .
C10 C 0.65605(11) 0.6069(3) 0.59299(16) 0.0273(5) Uani 1 1 d . . . . .
H10A H 0.657500 0.546533 0.539732 0.041 Uiso 1 1 calc R U . . .
H10B H 0.697392 0.636811 0.609600 0.041 Uiso 1 1 calc R U . . .
H10C H 0.631485 0.700048 0.583879 0.041 Uiso 1 1 calc R U . . .
C11 C 0.62235(13) 0.5933(3) 0.75289(17) 0.0299(5) Uani 1 1 d . . . . .
H11A H 0.603618 0.694837 0.743950 0.045 Uiso 1 1 calc R U . . .
H11B H 0.663101 0.606700 0.777235 0.045 Uiso 1 1 calc R U . . .
H11C H 0.597337 0.532550 0.792605 0.045 Uiso 1 1 calc R U . . .
C12 C 0.63092(11) 0.1148(3) 0.73516(15) 0.0241(4) Uani 1 1 d . . . . .
H12A H 0.640811 0.222018 0.752565 0.029 Uiso 1 1 calc R U . . .
H12B H 0.596847 0.078154 0.771428 0.029 Uiso 1 1 calc R U . . .
C13 C 0.68715(10) 0.0097(3) 0.74973(15) 0.0228(4) Uani 1 1 d . . . . .
C14 C 0.72613(10) -0.0388(3) 0.68662(15) 0.0229(4) Uani 1 1 d . . . . .
C15 C 0.72377(10) 0.0114(3) 0.59162(15) 0.0226(4) Uani 1 1 d . . . . .
H15A H 0.707563 -0.075761 0.557269 0.027 Uiso 1 1 calc R U . . .
H15B H 0.765849 0.031091 0.571829 0.027 Uiso 1 1 calc R U . . .
C16 C 0.68429(10) 0.1594(3) 0.57204(14) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.701922 0.249482 0.603798 0.025 Uiso 1 1 calc R U . . .
C17 C 0.69415(11) -0.0363(3) 0.84511(16) 0.0272(5) Uani 1 1 d . . . . .
H17A H 0.664213 -0.116203 0.859441 0.041 Uiso 1 1 calc R U . . .
H17B H 0.687475 0.054619 0.881501 0.041 Uiso 1 1 calc R U . . .
H17C H 0.735208 -0.076620 0.854928 0.041 Uiso 1 1 calc R U . . .
C18 C 0.77949(11) -0.1512(3) 0.70436(18) 0.0294(5) Uani 1 1 d . . . . .
H18A H 0.785349 -0.218916 0.654526 0.044 Uiso 1 1 calc R U . . .
H18B H 0.770193 -0.214089 0.755092 0.044 Uiso 1 1 calc R U . . .
H18C H 0.816709 -0.091750 0.714691 0.044 Uiso 1 1 calc R U . . .
C19 C 0.68358(10) 0.1969(3) 0.47536(15) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.72484(11) 0.3100(3) 0.44344(16) 0.0243(4) Uani 1 1 d . . . . .
H20 H 0.751503 0.361336 0.482027 0.029 Uiso 1 1 calc R U . . .
C21 C 0.72656(10) 0.3469(3) 0.35490(17) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.753890 0.422719 0.333607 0.031 Uiso 1 1 calc R U . . .
C22 C 0.68656(10) 0.2679(3) 0.29885(15) 0.0227(4) Uani 1 1 d . . . . .
C23 C 0.64527(10) 0.1539(3) 0.32809(16) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.618831 0.102782 0.289129 0.028 Uiso 1 1 calc R U . . .
C24 C 0.64437(10) 0.1182(3) 0.41674(15) 0.0227(4) Uani 1 1 d . . . . .
H24 H 0.617414 0.040985 0.437517 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.438(2) . ?
S1 O4 1.426(2) . ?
S1 O5 1.438(2) . ?
S1 C25 1.822(3) . ?
F1 C25 1.336(3) . ?
F2 C25 1.336(3) . ?
F3 C25 1.338(3) . ?
P1 C1 1.853(2) . ?
P1 C12 1.841(2) . ?
P1 C16 1.854(2) . ?
O1 N3 1.233(3) . ?
O2 N3 1.231(3) . ?
N1 C1 1.354(3) . ?
N1 C3 1.383(3) . ?
N1 C9 1.483(3) . ?
N2 C1 1.349(3) . ?
N2 C2 1.381(3) . ?
N2 C6 1.495(3) . ?
N3 C22 1.463(3) . ?
C2 C3 1.362(3) . ?
C2 C4 1.497(3) . ?
C3 C5 1.495(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.516(3) . ?
C6 C8 1.524(3) . ?
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 H9 0.9800 . ?
C9 C10 1.526(3) . ?
C9 C11 1.518(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(3) . ?
C13 C14 1.342(3) . ?
C13 C17 1.513(3) . ?
C14 C15 1.510(3) . ?
C14 C18 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.544(3) . ?
C16 H16 0.9800 . ?
C16 C19 1.507(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.395(3) . ?
C19 C24 1.399(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C24 H24 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 C25 101.72(12) . . ?
O4 S1 O3 115.67(17) . . ?
O4 S1 O5 114.97(16) . . ?
O4 S1 C25 102.85(14) . . ?
O5 S1 O3 115.14(13) . . ?
O5 S1 C25 103.74(13) . . ?
F1 C25 S1 111.58(18) . . ?
F1 C25 F2 106.9(2) . . ?
F1 C25 F3 106.1(2) . . ?
F2 C25 S1 111.83(18) . . ?
F2 C25 F3 108.1(2) . . ?
F3 C25 S1 112.08(18) . . ?
C1 P1 C16 105.70(10) . . ?
C12 P1 C1 104.84(10) . . ?
C12 P1 C16 96.91(10) . . ?
C1 N1 C3 109.37(18) . . ?
C1 N1 C9 123.28(18) . . ?
C3 N1 C9 126.42(18) . . ?
C1 N2 C2 109.47(18) . . ?
C1 N2 C6 124.07(18) . . ?
C2 N2 C6 126.35(19) . . ?
O1 N3 C22 118.5(2) . . ?
O2 N3 O1 123.2(2) . . ?
O2 N3 C22 118.3(2) . . ?
N1 C1 P1 132.37(16) . . ?
N2 C1 P1 120.32(16) . . ?
N2 C1 N1 107.00(18) . . ?
N2 C2 C4 125.6(2) . . ?
C3 C2 N2 107.22(19) . . ?
C3 C2 C4 127.2(2) . . ?
N1 C3 C5 125.1(2) . . ?
C2 C3 N1 106.92(18) . . ?
C2 C3 C5 128.0(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6 106.6 . . ?
N2 C6 C7 110.32(19) . . ?
N2 C6 C8 111.84(19) . . ?
C7 C6 H6 106.6 . . ?
C7 C6 C8 114.3(2) . . ?
C8 C6 H6 106.6 . . ?
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 . . ?
N1 C9 H9 106.8 . . ?
N1 C9 C10 109.02(18) . . ?
N1 C9 C11 113.42(19) . . ?
C10 C9 H9 106.8 . . ?
C11 C9 H9 106.8 . . ?
C11 C9 C10 113.52(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.88(16) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C14 C13 C12 125.0(2) . . ?
C14 C13 C17 123.2(2) . . ?
C17 C13 C12 111.8(2) . . ?
C13 C14 C15 125.5(2) . . ?
C13 C14 C18 122.6(2) . . ?
C15 C14 C18 111.9(2) . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.63(18) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
P1 C16 H16 108.8 . . ?
C15 C16 P1 104.20(14) . . ?
C15 C16 H16 108.8 . . ?
C19 C16 P1 114.50(15) . . ?
C19 C16 C15 111.44(18) . . ?
C19 C16 H16 108.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 118.6(2) . . ?
C20 C19 C24 119.3(2) . . ?
C24 C19 C16 122.0(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(2) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 N3 118.3(2) . . ?
C21 C22 C23 122.5(2) . . ?
C23 C22 N3 119.2(2) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24 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
O3 S1 C25 F1 -55.4(2) . . . . ?
O3 S1 C25 F2 64.3(2) . . . . ?
O3 S1 C25 F3 -174.2(2) . . . . ?
O4 S1 C25 F1 -175.4(2) . . . . ?
O4 S1 C25 F2 -55.8(2) . . . . ?
O4 S1 C25 F3 65.7(3) . . . . ?
O5 S1 C25 F1 64.5(2) . . . . ?
O5 S1 C25 F2 -175.90(19) . . . . ?
O5 S1 C25 F3 -54.4(2) . . . . ?
P1 C12 C13 C14 19.3(3) . . . . ?
P1 C12 C13 C17 -160.11(15) . . . . ?
P1 C16 C19 C20 145.11(17) . . . . ?
P1 C16 C19 C24 -37.0(3) . . . . ?
O1 N3 C22 C21 -5.3(3) . . . . ?
O1 N3 C22 C23 174.4(2) . . . . ?
O2 N3 C22 C21 173.8(2) . . . . ?
O2 N3 C22 C23 -6.5(3) . . . . ?
N2 C2 C3 N1 0.5(3) . . . . ?
N2 C2 C3 C5 -178.1(2) . . . . ?
N3 C22 C23 C24 -179.82(19) . . . . ?
C1 P1 C12 C13 -159.92(15) . . . . ?
C1 P1 C16 C15 175.60(14) . . . . ?
C1 P1 C16 C19 -62.42(18) . . . . ?
C1 N1 C3 C2 -1.5(3) . . . . ?
C1 N1 C3 C5 177.2(2) . . . . ?
C1 N1 C9 C10 100.5(2) . . . . ?
C1 N1 C9 C11 -132.0(2) . . . . ?
C1 N2 C2 C3 0.7(3) . . . . ?
C1 N2 C2 C4 -179.6(2) . . . . ?
C1 N2 C6 C7 -115.2(2) . . . . ?
C1 N2 C6 C8 116.4(2) . . . . ?
C2 N2 C1 P1 172.74(16) . . . . ?
C2 N2 C1 N1 -1.6(2) . . . . ?
C2 N2 C6 C7 60.5(3) . . . . ?
C2 N2 C6 C8 -67.9(3) . . . . ?
C3 N1 C1 P1 -171.46(18) . . . . ?
C3 N1 C1 N2 1.9(2) . . . . ?
C3 N1 C9 C10 -67.2(3) . . . . ?
C3 N1 C9 C11 60.3(3) . . . . ?
C4 C2 C3 N1 -179.2(2) . . . . ?
C4 C2 C3 C5 2.2(4) . . . . ?
C6 N2 C1 P1 -10.9(3) . . . . ?
C6 N2 C1 N1 174.75(19) . . . . ?
C6 N2 C2 C3 -175.6(2) . . . . ?
C6 N2 C2 C4 4.2(4) . . . . ?
C9 N1 C1 P1 19.0(3) . . . . ?
C9 N1 C1 N2 -167.64(19) . . . . ?
C9 N1 C3 C2 167.6(2) . . . . ?
C9 N1 C3 C5 -13.7(4) . . . . ?
C12 P1 C1 N1 41.8(2) . . . . ?
C12 P1 C1 N2 -130.82(18) . . . . ?
C12 P1 C16 C15 68.02(15) . . . . ?
C12 P1 C16 C19 -170.00(16) . . . . ?
C12 C13 C14 C15 4.7(4) . . . . ?
C12 C13 C14 C18 -176.5(2) . . . . ?
C13 C14 C15 C16 15.9(3) . . . . ?
C14 C15 C16 P1 -54.5(2) . . . . ?
C14 C15 C16 C19 -178.46(19) . . . . ?
C15 C16 C19 C20 -96.9(2) . . . . ?
C15 C16 C19 C24 80.9(2) . . . . ?
C16 P1 C1 N1 -59.9(2) . . . . ?
C16 P1 C1 N2 127.42(18) . . . . ?
C16 P1 C12 C13 -51.62(17) . . . . ?
C16 C19 C20 C21 179.1(2) . . . . ?
C16 C19 C24 C23 -179.3(2) . . . . ?
C17 C13 C14 C15 -176.0(2) . . . . ?
C17 C13 C14 C18 2.9(3) . . . . ?
C18 C14 C15 C16 -163.01(18) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
C20 C21 C22 N3 179.6(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?

_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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_jjw1470
_database_code_depnum_ccdc_archive 'CCDC 2501255'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 N3 O2 P, C F3 O3 S'
_chemical_formula_sum            'C25 H33 F3 N3 O5 P S'
_chemical_formula_weight         575.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H33F3N3O5PS
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/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                   10.9283(4)
_cell_length_b                   14.6147(3)
_cell_length_c                   16.8837(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.322(4)
_cell_angle_gamma                90
_cell_volume                     2684.94(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3660
_cell_measurement_theta_min      3.9940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.801
_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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -8 6 0.0245
-7 -4 0 0.0724
0 8 -6 0.0205
6 4 0 0.0491
-2 -5 9 0.0105
1 -8 -6 0.0298
2 7 -8 0.0336
-1 8 5 0.0145

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.045
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
0.6610 -7.7910 6.0550 0.0091 0.2852 0.9584
-6.5474 -3.5341 -0.1273 -0.0219 -0.8982 0.4390
-0.4431 7.8606 -6.0152 -0.0084 -0.2542 -0.9671
6.4862 3.7717 -0.0746 0.0214 0.8833 -0.4682
-1.8028 -4.5108 9.4482 -0.5020 0.0672 0.8623
0.7181 -7.8216 -6.1779 0.9025 -0.1173 0.4144
1.5955 6.5667 -7.7157 0.2562 -0.0352 -0.9660
-0.5724 8.2360 5.4270 -0.8656 0.1123 -0.4880

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20867
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  29.00   0.50    6.00    --  -38.50  83.00  36.00   72
  2  ω     -7.00  76.00   0.50    6.00    --   42.50 -83.00 -84.00  166
  3  ω    103.00 131.00   0.50   30.00    --  111.00 -83.00 -84.00   56
  4  ω    102.00 169.00   0.50   30.00    --  111.00  83.00  36.00  134
  5  ω    -15.00  70.00   0.50    6.00    --   42.50 -77.00  90.00  170
  6  ω     16.00  44.00   0.50    6.00    --   42.50  57.00 150.00   56
  7  ω     46.00  78.00   0.50    6.00    --   42.50  38.00-150.00   64
  8  ω     60.00 112.00   0.50    6.00    --   42.50  57.00 150.00  104
  9  ω     19.00 113.00   0.50    6.00    --   42.50  57.00-120.00  188
 10  ω    -28.00  66.00   0.50    6.00    --   42.50 -57.00   0.00  188
 11  ω     40.00 134.00   0.50   30.00    --  111.00 -45.00 -90.00  188
 12  ω     44.00 108.00   0.50   30.00    --  111.00-125.00 120.00  128
 13  ω     42.00  82.00   0.50   30.00    --  111.00-125.00 -30.00   80
 14  ω    115.00 157.00   0.50   30.00    --  111.00  77.00-180.00   84
 15  ω    108.00 136.00   0.50   30.00    --  111.00  77.00-120.00   56
 16  ω     38.00 152.00   0.50   30.00    --  111.00 -15.00  30.00  228
 17  ω     30.00 107.00   0.50   30.00    --  111.00 -94.00-150.00  154
 18  ω     38.00  75.00   0.50   30.00    --  111.00 -94.00 150.00   74
 19  ω    105.00 153.00   0.50   30.00    --  111.00 125.00   0.00   96
 20  ω     88.00 169.00   0.50   30.00    --  111.00  30.00  90.00  162
 21  ω     55.00 100.00   0.50   30.00    --  111.00 -94.00-120.00   90
 22  ω     46.00 107.00   0.50   30.00    --  111.00-100.00  14.76  122
 23  ω     88.00 116.00   0.50   30.00    --  111.00  45.00-120.00   56
 24  ω     43.00 107.00   0.50   30.00    --  111.00 -94.00 -90.00  128
 25  ω     41.00  89.00   0.50   30.00    --  111.00-125.00  90.00   96
 26  ω     71.00 112.00   0.50   30.00    --  111.00-125.00   0.00   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      0.0343266000
_diffrn_orient_matrix_UB_12      -0.0547874000
_diffrn_orient_matrix_UB_13      -0.0727340000
_diffrn_orient_matrix_UB_21      0.1359976000
_diffrn_orient_matrix_UB_22      0.0009931000
_diffrn_orient_matrix_UB_23      0.0335346000
_diffrn_orient_matrix_UB_31      -0.0193479000
_diffrn_orient_matrix_UB_32      -0.0899881000
_diffrn_orient_matrix_UB_33      0.0446093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3919
_reflns_number_total             4874
_reflns_odcompleteness_completeness 97.59
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.071
_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)+(0.1119P)²+2.5709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.1999
_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
 C4-H4
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9), C22(H22), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C15(H15), C18(H18), C14(H14), C17(H17)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.68083(8) 0.48433(5) 0.69290(6) 0.0295(3) Uani 1 1 d . . . . .
O2 O 0.6063(3) 0.95455(17) 0.5821(2) 0.0482(8) Uani 1 1 d . . . . .
O1 O 0.7954(3) 0.96800(18) 0.5570(2) 0.0492(8) Uani 1 1 d . . . . .
N1 N 0.8149(3) 0.33727(18) 0.61493(19) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.6151(3) 0.34012(18) 0.59358(19) 0.0318(7) Uani 1 1 d . . . . .
N3 N 0.7111(3) 0.92585(19) 0.5825(2) 0.0365(8) Uani 1 1 d . . . . .
C21 C 0.9178(4) 0.4672(2) 0.8151(2) 0.0338(8) Uani 1 1 d . . . . .
H21 H 1.000401 0.453388 0.827789 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6570(4) 0.2623(2) 0.5577(2) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.4852(4) 0.3739(3) 0.5906(3) 0.0394(9) Uani 1 1 d . . . . .
H9 H 0.489268 0.437000 0.610164 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4233(4) 0.3776(3) 0.5070(3) 0.0422(9) Uani 1 1 d . . . . .
H11A H 0.480461 0.399752 0.471616 0.063 Uiso 1 1 calc R U . . .
H11B H 0.353833 0.417940 0.505408 0.063 Uiso 1 1 calc R U . . .
H11C H 0.396235 0.317356 0.490806 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8747(3) 0.5619(2) 0.7911(2) 0.0319(8) Uani 1 1 d . . . . .
H22 H 0.944697 0.604012 0.796681 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7801(4) 0.2615(2) 0.5687(2) 0.0359(9) Uani 1 1 d . . . . .
C19 C 0.7020(4) 0.4360(2) 0.7966(2) 0.0362(9) Uani 1 1 d . . . . .
H19 H 0.643246 0.386548 0.803220 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7804(4) 0.5913(2) 0.8475(2) 0.0320(8) Uani 1 1 d . . . . .
H23A H 0.746014 0.650116 0.830744 0.038 Uiso 1 1 calc R U . . .
H23B H 0.820825 0.598231 0.900809 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6753(4) 0.5201(3) 0.8488(3) 0.0382(9) Uani 1 1 d . . . . .
H24A H 0.598002 0.547899 0.828732 0.046 Uiso 1 1 calc R U . . .
H24B H 0.668276 0.500366 0.903047 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9428(4) 0.3683(2) 0.6370(2) 0.0329(8) Uani 1 1 d D . . . .
H4 H 0.930(4) 0.410(2) 0.676(2) 0.036(11) Uiso 1 1 d D . . . .
C6 C 1.0246(4) 0.2946(2) 0.6777(3) 0.0407(9) Uani 1 1 d . . . . .
H6A H 0.982209 0.265488 0.718198 0.061 Uiso 1 1 calc R U . . .
H6B H 1.099009 0.321978 0.701464 0.061 Uiso 1 1 calc R U . . .
H6C H 1.044133 0.249932 0.639167 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8296(4) 0.4046(2) 0.8170(2) 0.0371(9) Uani 1 1 d . . . . .
H20 H 0.847431 0.344000 0.830428 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4153(5) 0.3195(4) 0.6485(3) 0.0668(15) Uani 1 1 d . . . . .
H10A H 0.408168 0.257011 0.631187 0.100 Uiso 1 1 calc R U . . .
H10B H 0.334783 0.345224 0.650318 0.100 Uiso 1 1 calc R U . . .
H10C H 0.458826 0.321993 0.700497 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6493(3) 0.7891(2) 0.6532(2) 0.0331(8) Uani 1 1 d . . . . .
H15 H 0.574960 0.817715 0.659979 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8720(3) 0.7046(2) 0.6328(2) 0.0301(8) Uani 1 1 d . . . . .
H18 H 0.946611 0.676580 0.625793 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7842(3) 0.6579(2) 0.6716(2) 0.0283(7) Uani 1 1 d . . . . .
C5 C 0.9940(4) 0.4121(3) 0.5659(3) 0.0430(9) Uani 1 1 d . . . . .
H5A H 1.003936 0.366363 0.526155 0.065 Uiso 1 1 calc R U . . .
H5B H 1.072267 0.439345 0.582134 0.065 Uiso 1 1 calc R U . . .
H5C H 0.938322 0.458436 0.544154 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7376(4) 0.8329(2) 0.6149(2) 0.0302(8) Uani 1 1 d . . . . .
C7 C 0.8661(4) 0.1927(2) 0.5383(3) 0.0439(10) Uani 1 1 d . . . . .
H7A H 0.930392 0.223941 0.514151 0.066 Uiso 1 1 calc R U . . .
H7B H 0.821631 0.154219 0.499505 0.066 Uiso 1 1 calc R U . . .
H7C H 0.901186 0.155918 0.581680 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6730(3) 0.7004(2) 0.6818(2) 0.0320(8) Uani 1 1 d . . . . .
H14 H 0.613914 0.669586 0.707815 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5754(4) 0.1924(2) 0.5147(3) 0.0453(10) Uani 1 1 d . . . . .
H8A H 0.502854 0.184197 0.541970 0.068 Uiso 1 1 calc R U . . .
H8B H 0.618536 0.135274 0.513284 0.068 Uiso 1 1 calc R U . . .
H8C H 0.552497 0.212887 0.461398 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8491(3) 0.7930(2) 0.6044(2) 0.0317(8) Uani 1 1 d . . . . .
H17 H 0.908044 0.824505 0.578836 0.038 Uiso 1 1 calc R U . . .
C1 C 0.7135(3) 0.3847(2) 0.6304(2) 0.0296(7) Uani 1 1 d . . . . .
C12 C 0.8177(3) 0.5616(2) 0.7019(2) 0.0277(7) Uani 1 1 d . . . . .
H12 H 0.877(4) 0.537(3) 0.673(3) 0.037(11) Uiso 1 1 d . . . . .
S1 S 0.27480(8) 0.63518(5) 0.63770(6) 0.0331(3) Uani 1 1 d . . . . .
F2 F 0.1759(3) 0.5121(2) 0.7254(2) 0.0737(10) Uani 1 1 d . . . . .
F3 F 0.2425(5) 0.6301(3) 0.7889(2) 0.0901(13) Uani 1 1 d . . . . .
F1 F 0.3671(4) 0.5281(3) 0.7519(2) 0.0899(12) Uani 1 1 d . . . . .
O5 O 0.1564(3) 0.6765(2) 0.6233(2) 0.0543(8) Uani 1 1 d . . . . .
O4 O 0.3001(4) 0.5644(2) 0.5831(2) 0.0579(9) Uani 1 1 d . . . . .
O3 O 0.3724(3) 0.6991(2) 0.6568(2) 0.0566(9) Uani 1 1 d . . . . .
C25 C 0.2659(4) 0.5749(3) 0.7304(3) 0.0473(10) 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 C19 1.882(4) . ?
P1 C1 1.852(4) . ?
P1 C12 1.870(3) . ?
O2 N3 1.219(5) . ?
O1 N3 1.219(5) . ?
N1 C2 1.387(5) . ?
N1 C4 1.483(5) . ?
N1 C1 1.353(5) . ?
N2 C3 1.386(5) . ?
N2 C9 1.500(5) . ?
N2 C1 1.358(5) . ?
N3 C16 1.482(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.506(4) . ?
C21 C20 1.332(6) . ?
C3 C2 1.341(6) . ?
C3 C8 1.498(5) . ?
C9 H9 0.9800 . ?
C9 C11 1.508(6) . ?
C9 C10 1.519(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.529(5) . ?
C22 C12 1.576(5) . ?
C2 C7 1.499(5) . ?
C19 H19 0.9800 . ?
C19 C24 1.556(5) . ?
C19 C20 1.478(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.551(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C4 H4 0.914(19) . ?
C4 C6 1.522(5) . ?
C4 C5 1.514(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C20 H20 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.369(5) . ?
C15 C14 1.400(5) . ?
C18 H18 0.9300 . ?
C18 C13 1.389(5) . ?
C18 C17 1.393(5) . ?
C13 C14 1.389(5) . ?
C13 C12 1.530(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C16 C17 1.378(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17 0.9300 . ?
C12 H12 0.92(5) . ?
S1 O5 1.428(3) . ?
S1 O4 1.430(3) . ?
S1 O3 1.433(3) . ?
S1 C25 1.807(5) . ?
F2 C25 1.341(5) . ?
F3 C25 1.318(6) . ?
F1 C25 1.323(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C19 102.78(16) . . ?
C1 P1 C12 109.01(16) . . ?
C12 P1 C19 97.07(17) . . ?
C2 N1 C4 126.0(3) . . ?
C1 N1 C2 109.3(3) . . ?
C1 N1 C4 124.3(3) . . ?
C3 N2 C9 127.2(3) . . ?
C1 N2 C3 108.3(3) . . ?
C1 N2 C9 124.4(3) . . ?
O2 N3 C16 117.9(3) . . ?
O1 N3 O2 124.4(3) . . ?
O1 N3 C16 117.7(3) . . ?
C22 C21 H21 122.3 . . ?
C20 C21 H21 122.3 . . ?
C20 C21 C22 115.4(3) . . ?
N2 C3 C8 124.4(4) . . ?
C2 C3 N2 108.3(3) . . ?
C2 C3 C8 127.3(4) . . ?
N2 C9 H9 106.5 . . ?
N2 C9 C11 112.6(3) . . ?
N2 C9 C10 109.7(4) . . ?
C11 C9 H9 106.5 . . ?
C11 C9 C10 114.4(4) . . ?
C10 C9 H9 106.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C22 H22 109.2 . . ?
C21 C22 C23 107.6(3) . . ?
C21 C22 C12 110.0(3) . . ?
C23 C22 H22 109.2 . . ?
C23 C22 C12 111.6(3) . . ?
C12 C22 H22 109.2 . . ?
N1 C2 C7 125.4(4) . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 C7 127.6(4) . . ?
P1 C19 H19 111.0 . . ?
C24 C19 P1 102.6(3) . . ?
C24 C19 H19 111.0 . . ?
C20 C19 P1 111.4(3) . . ?
C20 C19 H19 111.0 . . ?
C20 C19 C24 109.6(3) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.3(3) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 C19 110.1(3) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N1 C4 H4 100(3) . . ?
N1 C4 C6 113.4(3) . . ?
N1 C4 C5 109.8(3) . . ?
C6 C4 H4 106(3) . . ?
C5 C4 H4 112(3) . . ?
C5 C4 C6 114.4(4) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C20 C19 116.8(3) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.7(3) . . ?
C14 C15 H15 120.6 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 C12 117.0(3) . . ?
C14 C13 C12 123.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 N3 118.8(3) . . ?
C15 C16 C17 122.2(3) . . ?
C17 C16 N3 119.0(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
N1 C1 P1 135.9(3) . . ?
N1 C1 N2 107.1(3) . . ?
N2 C1 P1 116.8(3) . . ?
P1 C12 H12 109(3) . . ?
C22 C12 P1 108.7(2) . . ?
C22 C12 H12 106(3) . . ?
C13 C12 P1 111.3(2) . . ?
C13 C12 C22 112.2(3) . . ?
C13 C12 H12 110(3) . . ?
O5 S1 O4 115.0(2) . . ?
O5 S1 O3 114.0(2) . . ?
O5 S1 C25 103.5(2) . . ?
O4 S1 O3 115.6(2) . . ?
O4 S1 C25 103.6(2) . . ?
O3 S1 C25 102.8(2) . . ?
F2 C25 S1 112.1(3) . . ?
F3 C25 S1 112.3(3) . . ?
F3 C25 F2 105.9(4) . . ?
F3 C25 F1 109.0(4) . . ?
F1 C25 S1 112.3(4) . . ?
F1 C25 F2 104.7(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
P1 C19 C24 C23 -70.1(3) . . . . ?
P1 C19 C20 C21 59.8(4) . . . . ?
O2 N3 C16 C15 -9.3(5) . . . . ?
O2 N3 C16 C17 169.6(3) . . . . ?
O1 N3 C16 C15 171.6(3) . . . . ?
O1 N3 C16 C17 -9.5(5) . . . . ?
N2 C3 C2 N1 2.8(4) . . . . ?
N2 C3 C2 C7 -177.7(4) . . . . ?
N3 C16 C17 C18 -178.0(3) . . . . ?
C21 C22 C23 C24 -54.5(4) . . . . ?
C21 C22 C12 P1 62.2(3) . . . . ?
C21 C22 C12 C13 -174.2(3) . . . . ?
C3 N2 C9 C11 -49.8(5) . . . . ?
C3 N2 C9 C10 78.8(5) . . . . ?
C3 N2 C1 P1 -173.1(2) . . . . ?
C3 N2 C1 N1 2.4(4) . . . . ?
C9 N2 C3 C2 174.2(3) . . . . ?
C9 N2 C3 C8 -5.9(6) . . . . ?
C9 N2 C1 P1 9.3(5) . . . . ?
C9 N2 C1 N1 -175.2(3) . . . . ?
C22 C21 C20 C19 -0.9(5) . . . . ?
C22 C23 C24 C19 4.0(4) . . . . ?
C2 N1 C4 C6 -55.1(5) . . . . ?
C2 N1 C4 C5 74.3(4) . . . . ?
C2 N1 C1 P1 173.5(3) . . . . ?
C2 N1 C1 N2 -0.7(4) . . . . ?
C19 P1 C1 N1 -72.5(4) . . . . ?
C19 P1 C1 N2 101.2(3) . . . . ?
C19 P1 C12 C22 -7.7(2) . . . . ?
C19 P1 C12 C13 -131.8(3) . . . . ?
C23 C22 C12 P1 -57.1(3) . . . . ?
C23 C22 C12 C13 66.5(4) . . . . ?
C24 C19 C20 C21 -53.0(5) . . . . ?
C4 N1 C2 C3 -175.1(3) . . . . ?
C4 N1 C2 C7 5.4(6) . . . . ?
C4 N1 C1 P1 -12.6(6) . . . . ?
C4 N1 C1 N2 173.2(3) . . . . ?
C20 C21 C22 C23 55.9(4) . . . . ?
C20 C21 C22 C12 -65.8(4) . . . . ?
C20 C19 C24 C23 48.4(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C18 C13 C12 P1 -144.5(3) . . . . ?
C18 C13 C12 C22 93.4(4) . . . . ?
C13 C18 C17 C16 -0.5(5) . . . . ?
C16 C15 C14 C13 0.1(6) . . . . ?
C14 C15 C16 N3 178.2(3) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C14 C13 C12 P1 36.4(4) . . . . ?
C14 C13 C12 C22 -85.7(4) . . . . ?
C8 C3 C2 N1 -177.1(4) . . . . ?
C8 C3 C2 C7 2.3(7) . . . . ?
C17 C18 C13 C14 0.0(5) . . . . ?
C17 C18 C13 C12 -179.2(3) . . . . ?
C1 P1 C19 C24 179.6(2) . . . . ?
C1 P1 C19 C20 62.4(3) . . . . ?
C1 P1 C12 C22 -113.9(2) . . . . ?
C1 P1 C12 C13 122.0(3) . . . . ?
C1 N1 C2 C3 -1.4(4) . . . . ?
C1 N1 C2 C7 179.2(4) . . . . ?
C1 N1 C4 C6 132.1(4) . . . . ?
C1 N1 C4 C5 -98.5(4) . . . . ?
C1 N2 C3 C2 -3.3(4) . . . . ?
C1 N2 C3 C8 176.7(4) . . . . ?
C1 N2 C9 C11 127.3(4) . . . . ?
C1 N2 C9 C10 -104.1(4) . . . . ?
C12 P1 C19 C24 68.2(3) . . . . ?
C12 P1 C19 C20 -48.9(3) . . . . ?
C12 P1 C1 N1 29.7(4) . . . . ?
C12 P1 C1 N2 -156.5(3) . . . . ?
C12 C22 C23 C24 66.3(4) . . . . ?
C12 C13 C14 C15 179.3(3) . . . . ?
O5 S1 C25 F2 59.5(4) . . . . ?
O5 S1 C25 F3 -59.6(4) . . . . ?
O5 S1 C25 F1 177.1(3) . . . . ?
O4 S1 C25 F2 -60.8(4) . . . . ?
O4 S1 C25 F3 -179.9(4) . . . . ?
O4 S1 C25 F1 56.7(4) . . . . ?
O3 S1 C25 F2 178.5(3) . . . . ?
O3 S1 C25 F3 59.3(4) . . . . ?
O3 S1 C25 F1 -64.0(4) . . . . ?

_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 1.787
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_jjw2010
_database_code_depnum_ccdc_archive 'CCDC 2517773'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 F5 N4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C31 H41 F11 N4 O6 P2 S2'
_chemical_formula_weight         900.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H41F11N4O6P2S2
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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   13.68062(4)
_cell_length_b                   13.68062(4)
_cell_length_c                   22.05367(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4127.55(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33205
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4310
_cell_measurement_theta_min      3.2250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.121a (Rigaku Oxford Diffraction, 2025)
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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 2 -8 0.0878
-9 1 3 0.0845
-6 0 10 0.0834
2 -1 14 0.0824
7 -2 9 0.0918
7 -1 -8 0.0914
-9 2 -1 0.0925
-9 -1 2 0.0877
1 -8 7 0.0895
7 -5 4 0.0904
9 -1 0 0.1042
1 8 -7 0.0796
1 5 -1 0.0899
4 -5 1 0.0851
1 -5 1 0.0948
-4 -5 1 0.1239
2 1 5 0.0988
-2 1 5 0.0975
0 -1 -5 0.1124
4 -2 -5 0.0991
-3 0 -5 0.0953
0 -4 -5 0.0846
0 4 5 0.0892
3 -5 -1 0.0792

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.174
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
-7.3215 1.7466 -7.5913 -0.1208 -0.5000 0.8576
-8.5953 1.2906 2.9794 0.0523 0.2246 0.9730
-6.4760 0.4911 9.7775 0.1624 0.6834 0.7118
1.6222 -1.1704 13.9426 0.2269 0.9476 -0.2248
6.6099 -1.7230 9.1408 0.1464 0.6075 -0.7807
7.3266 -0.7501 -8.0173 -0.1340 -0.5654 -0.8139
-8.5137 2.4317 -1.1715 -0.1133 -0.0453 0.9925
-8.7868 -0.7040 1.7836 0.2642 0.1114 0.9580
0.7298 -7.6885 7.0659 0.8968 0.3720 -0.2395
6.7430 -5.2231 3.9982 0.4808 0.1981 -0.8542
8.8421 -0.8350 -0.3576 -0.0828 -0.0362 -0.9959
0.9098 7.6174 -7.2102 -0.9221 -0.3828 0.0565
1.0000 5.0000 -1.0000 -0.5783 0.0072 -0.0136
4.0000 -5.0000 1.0000 0.4815 -0.0064 -0.5409
1.0000 -5.0000 1.0000 0.5396 -0.0069 -0.2082
-4.0000 -5.0000 1.0000 0.6364 -0.0076 0.3463
2.0000 1.0000 5.0000 -0.1022 0.3617 -0.2107
-2.0000 1.0000 5.0000 -0.0247 0.3611 0.2329
0.0000 -1.0000 -5.0000 0.0634 -0.3614 -0.0111
4.0000 -2.0000 -5.0000 0.0959 -0.3760 -0.4738
-3.0000 -0.0000 -5.0000 0.0116 -0.3466 0.3407
0.0000 -4.0000 -5.0000 0.3932 -0.4072 -0.0685
-0.0000 4.0000 5.0000 -0.3932 0.4072 0.0685
3.0000 -5.0000 -1.0000 0.4823 -0.1450 -0.4268

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46471
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.663
_diffrn_reflns_theta_min         3.230
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  48.00   0.50    0.50    --  -38.50   0.00 -90.00  332
  2  ω    -59.00  19.00   0.50    0.50    --  -38.50  38.00 120.00  156
  3  ω     32.00  83.00   0.50    0.50    --   42.75-125.00-150.00  102
  4  ω     30.00  89.00   0.50    0.50    --   42.75-125.00  30.00  118
  5  ω     12.00  46.00   0.50    0.50    --   42.75 -99.00 -90.00   68
  6  ω    113.00 154.00   0.50    2.00    --  111.00  77.00   0.00   82
  7  ω    101.00 151.00   0.50    2.00    --  111.00 -15.00   0.00  100
  8  ω     38.00  79.00   0.50    2.00    --  111.00 -77.00-180.00   82
  9  ω     88.00 177.00   0.50    2.00    --  111.00  45.00-180.00  178
 10  ω     91.00 157.00   0.50    2.00    --  111.00  30.00 -30.00  132
 11  ω     36.00  71.00   0.50    2.00    --  111.00 -94.00 -90.00   70
 12  ω     82.00 107.00   0.50    2.00    --  111.00 -94.00 -90.00   50
 13  ω     45.00 112.00   0.50    2.00    --  111.00 -61.00  30.00  134
 14  ω    110.00 178.00   0.50    2.00    --  111.00  77.00-120.00  136
 15  ω     31.00  65.00   0.50    2.00    --  111.00 -15.00   0.00   68
 16  ω     80.00 111.00   0.50    2.00    --  111.00-125.00-120.00   62
 17  ω     44.00  69.00   0.50    2.00    --  111.00-125.00-120.00   50
 18  ω     43.00 103.00   0.50    2.00    --  111.00 -45.00-120.00  120
 19  ω    138.00 165.00   0.50    2.00    --  111.00  30.00 -90.00   54
 20  ω     37.00  69.00   0.50    2.00    --  111.00 -94.00  60.00   64
 21  ω     72.00 107.00   0.50    2.00    --  111.00 -94.00  60.00   70
 22  ω     32.00  72.00   0.50    2.00    --  111.00 -94.00-120.00   80
 23  ω     78.00 107.00   0.50    2.00    --  111.00 -94.00-120.00   58
 24  ω     74.00 106.00   0.50    2.00    --  111.00 -94.00 150.00   64
 25  ω     66.00 107.00   0.50    2.00    --  111.00 -94.00 -30.00   82
 26  ω     45.00 110.00   0.50    2.00    --  111.00-125.00-180.00  130
 27  ω     30.00 106.00   0.50    2.00    --  111.00 -94.00   0.00  152
 28  ω     88.00 130.00   0.50    2.00    --  111.00  30.00 -90.00   84
 29  ω     36.00  63.00   0.50    2.00    --  111.00 -94.00 120.00   54
 30  ω    134.00 167.00   0.50    2.00    --  111.00  77.00-150.00   66
 31  ω    107.00 140.00   0.50    2.00    --  111.00 -77.00-180.00   66
 32  ω     51.00  79.00   0.50    2.00    --  111.00-125.00-150.00   56
 33  ω     82.00 109.00   0.50    2.00    --  111.00-125.00 -90.00   54
 34  ω     77.00 104.00   0.50    2.00    --  111.00-125.00   0.00   54
 35  ω    108.00 142.00   0.50    2.00    --  111.00  77.00 -30.00   68
 36  ω     32.00 105.00   0.50    2.00    --  111.00 -94.00  30.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193670000
_diffrn_orient_matrix_UB_12      -0.1099345000
_diffrn_orient_matrix_UB_13      0.0092994000
_diffrn_orient_matrix_UB_21      0.0001508000
_diffrn_orient_matrix_UB_22      0.0152520000
_diffrn_orient_matrix_UB_23      0.0692291000
_diffrn_orient_matrix_UB_31      -0.1108911000
_diffrn_orient_matrix_UB_32      0.0191389000
_diffrn_orient_matrix_UB_33      -0.0016123000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name ROY17122025_2Cu.xpar
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.896
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                8360
_reflns_number_total             8443
_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 1.171.44.121a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.118a 64-bit (release 22-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.121a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 3877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.030
_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)+(0.0392P)²+1.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0712
_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. Uiso/Uaniso restraints and constraints
S2A \\sim F9A \\sim F10A \\sim F11A \\sim O4A \\sim O5A \\sim O6A \\sim C31A
\\sim S2B \\sim F9B \\sim F10B \\sim F11B \\sim O4B \\sim O5B \\sim O6B \\sim
C31B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
3. Others
 Sof(S2B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C31B)=1-
 FVAR(1)
 Sof(S2A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C31A)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C13(H13), C20(H20), C23(H23)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.26557(4) 0.73724(4) 0.51252(3) 0.02637(12) Uani 1 1 d . . . . .
F6 F -0.21301(13) 0.89678(13) 0.57046(9) 0.0434(4) Uani 1 1 d . . . . .
F7 F -0.24230(15) 0.91892(13) 0.47561(9) 0.0479(5) Uani 1 1 d . . . . .
F8 F -0.36138(12) 0.89878(13) 0.53780(9) 0.0426(4) Uani 1 1 d . . . . .
O1 O -0.16168(13) 0.71808(13) 0.51078(10) 0.0330(4) Uani 1 1 d . . . . .
O2 O -0.31622(14) 0.69907(14) 0.56484(9) 0.0347(4) Uani 1 1 d . . . . .
O3 O -0.31554(14) 0.72551(15) 0.45547(9) 0.0363(4) Uani 1 1 d . . . . .
C30 C -0.27014(19) 0.86908(19) 0.52474(13) 0.0321(5) Uani 1 1 d . . . . .
P1 P 0.14249(4) 0.57450(4) 0.60230(3) 0.02126(12) Uani 1 1 d . . . . .
P2 P 0.03171(4) 0.59732(4) 0.53008(3) 0.02230(12) Uani 1 1 d . . . . .
F1 F 0.03571(12) 0.39196(11) 0.62875(8) 0.0354(3) Uani 1 1 d . . . . .
F2 F 0.00874(19) 0.19827(14) 0.62409(11) 0.0642(6) Uani 1 1 d . . . . .
F3 F 0.0704(2) 0.09396(14) 0.52638(14) 0.0845(9) Uani 1 1 d . . . . .
F4 F 0.1601(2) 0.18700(17) 0.43314(12) 0.0795(8) Uani 1 1 d . . . . .
F5 F 0.18602(15) 0.38140(15) 0.43626(9) 0.0512(5) Uani 1 1 d . . . . .
N1 N 0.31979(14) 0.64416(16) 0.55499(9) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.21191(15) 0.76170(15) 0.56058(10) 0.0268(4) Uani 1 1 d . . . . .
N3 N -0.13223(14) 0.47967(15) 0.52006(10) 0.0267(4) Uani 1 1 d . . . . .
N4 N -0.12746(13) 0.54345(15) 0.61062(10) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.22769(16) 0.66568(17) 0.57148(11) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.36279(18) 0.7277(2) 0.53113(12) 0.0313(5) Uani 1 1 d . . . . .
C3 C 0.29590(19) 0.8006(2) 0.53467(12) 0.0319(5) Uani 1 1 d . . . . .
C4 C 0.3063(3) 0.9034(2) 0.51304(18) 0.0519(8) Uani 1 1 d . . . . .
H4A H 0.261968 0.914566 0.478832 0.078 Uiso 1 1 calc R U . . .
H4B H 0.373857 0.914796 0.500001 0.078 Uiso 1 1 calc R U . . .
H4C H 0.289988 0.948477 0.546071 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4612(2) 0.7309(3) 0.50198(14) 0.0413(7) Uani 1 1 d . . . . .
H5A H 0.509290 0.700126 0.528812 0.062 Uiso 1 1 calc R U . . .
H5B H 0.479800 0.799026 0.494648 0.062 Uiso 1 1 calc R U . . .
H5C H 0.459029 0.695554 0.463348 0.062 Uiso 1 1 calc R U . . .
C6 C 0.36669(17) 0.5486(2) 0.56671(11) 0.0284(5) Uani 1 1 d . . . . .
H6 H 0.314597 0.504536 0.582947 0.034 Uiso 1 1 calc R U . . .
C7 C 0.44362(17) 0.5584(2) 0.61650(12) 0.0319(5) Uani 1 1 d . . . . .
H7A H 0.499930 0.594785 0.600882 0.048 Uiso 1 1 calc R U . . .
H7B H 0.464740 0.493175 0.629450 0.048 Uiso 1 1 calc R U . . .
H7C H 0.415564 0.593390 0.651141 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4066(2) 0.4998(3) 0.50967(14) 0.0428(7) Uani 1 1 d . . . . .
H8A H 0.357822 0.503962 0.477220 0.064 Uiso 1 1 calc R U . . .
H8B H 0.421012 0.431030 0.518237 0.064 Uiso 1 1 calc R U . . .
H8C H 0.466578 0.533126 0.496891 0.064 Uiso 1 1 calc R U . . .
C9 C 0.12094(19) 0.81585(18) 0.57678(13) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.076843 0.768197 0.597609 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1417(2) 0.8975(2) 0.62204(15) 0.0398(6) Uani 1 1 d . . . . .
H10A H 0.184000 0.872684 0.654446 0.060 Uiso 1 1 calc R U . . .
H10B H 0.080079 0.920681 0.639498 0.060 Uiso 1 1 calc R U . . .
H10C H 0.174534 0.951691 0.601256 0.060 Uiso 1 1 calc R U . . .
C11 C 0.0670(2) 0.8511(2) 0.52026(15) 0.0380(6) Uani 1 1 d . . . . .
H11A H 0.103029 0.905585 0.501988 0.057 Uiso 1 1 calc R U . . .
H11B H 0.001269 0.872952 0.531503 0.057 Uiso 1 1 calc R U . . .
H11C H 0.062207 0.797400 0.491004 0.057 Uiso 1 1 calc R U . . .
C12 C -0.07698(16) 0.53323(16) 0.55886(11) 0.0236(4) Uani 1 1 d . . . . .
C13 C -0.10167(19) 0.45744(19) 0.45680(12) 0.0299(5) Uani 1 1 d . . . . .
H13 H -0.030905 0.475108 0.453812 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1554(2) 0.5217(2) 0.41130(15) 0.0437(7) Uani 1 1 d . . . . .
H14A H -0.128201 0.511075 0.370715 0.066 Uiso 1 1 calc R U . . .
H14B H -0.147539 0.590484 0.422631 0.066 Uiso 1 1 calc R U . . .
H14C H -0.225003 0.504765 0.411267 0.066 Uiso 1 1 calc R U . . .
C15 C -0.1088(2) 0.3484(2) 0.44274(15) 0.0406(6) Uani 1 1 d . . . . .
H15A H -0.175390 0.332704 0.429612 0.061 Uiso 1 1 calc R U . . .
H15B H -0.092898 0.310708 0.479220 0.061 Uiso 1 1 calc R U . . .
H15C H -0.062606 0.331803 0.410363 0.061 Uiso 1 1 calc R U . . .
C16 C -0.21940(18) 0.4562(2) 0.54842(14) 0.0327(5) Uani 1 1 d . . . . .
C17 C -0.21671(17) 0.4956(2) 0.60486(13) 0.0320(5) Uani 1 1 d . . . . .
C18 C -0.29350(19) 0.4908(3) 0.65298(15) 0.0429(7) Uani 1 1 d . . . . .
H18A H -0.268358 0.454329 0.687898 0.064 Uiso 1 1 calc R U . . .
H18B H -0.351560 0.457782 0.636935 0.064 Uiso 1 1 calc R U . . .
H18C H -0.310925 0.557222 0.665661 0.064 Uiso 1 1 calc R U . . .
C19 C -0.3008(2) 0.3990(3) 0.51962(18) 0.0495(8) Uani 1 1 d . . . . .
H19A H -0.311107 0.422224 0.478082 0.074 Uiso 1 1 calc R U . . .
H19B H -0.360865 0.407851 0.543147 0.074 Uiso 1 1 calc R U . . .
H19C H -0.283382 0.329476 0.518821 0.074 Uiso 1 1 calc R U . . .
C20 C -0.09265(17) 0.6002(2) 0.66418(12) 0.0297(5) Uani 1 1 d . . . . .
H20 H -0.021821 0.614102 0.657039 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1435(2) 0.6987(2) 0.66790(16) 0.0445(7) Uani 1 1 d . . . . .
H21A H -0.132705 0.734897 0.630154 0.067 Uiso 1 1 calc R U . . .
H21B H -0.116903 0.736000 0.702051 0.067 Uiso 1 1 calc R U . . .
H21C H -0.213801 0.688712 0.673905 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0983(2) 0.5409(3) 0.72224(14) 0.0454(7) Uani 1 1 d . . . . .
H22A H -0.166317 0.537604 0.735976 0.068 Uiso 1 1 calc R U . . .
H22B H -0.058211 0.572134 0.753573 0.068 Uiso 1 1 calc R U . . .
H22C H -0.073905 0.474641 0.714671 0.068 Uiso 1 1 calc R U . . .
C23 C 0.12939(16) 0.50081(16) 0.53127(11) 0.0244(4) Uani 1 1 d . . . . .
H23 H 0.182643 0.516966 0.501874 0.029 Uiso 1 1 calc R U . . .
C24 C 0.11059(17) 0.39402(17) 0.53230(13) 0.0287(5) Uani 1 1 d . . . . .
C25 C 0.06550(19) 0.34364(19) 0.57926(14) 0.0330(6) Uani 1 1 d . . . . .
C26 C 0.0512(3) 0.2436(2) 0.57778(17) 0.0469(8) Uani 1 1 d . . . . .
C27 C 0.0825(3) 0.1913(2) 0.5284(2) 0.0562(10) Uani 1 1 d . . . . .
C28 C 0.1281(3) 0.2380(2) 0.48080(18) 0.0546(9) Uani 1 1 d . . . . .
C29 C 0.1420(2) 0.3382(2) 0.48343(15) 0.0395(6) Uani 1 1 d . . . . .
S2A S 0.26802(7) 0.62562(7) 0.36903(5) 0.0352(3) Uani 0.695(3) 1 d . U P A 1
F9A F 0.0843(8) 0.5912(10) 0.3509(4) 0.0562(19) Uani 0.695(3) 1 d . U P A 1
F10A F 0.1551(3) 0.6758(3) 0.27834(18) 0.0572(10) Uani 0.695(3) 1 d . U P A 1
F11A F 0.1214(3) 0.7439(3) 0.36265(19) 0.0540(9) Uani 0.695(3) 1 d . U P A 1
O4A O 0.2437(4) 0.6167(4) 0.4326(2) 0.0502(10) Uani 0.695(3) 1 d . U P A 1
O5A O 0.3301(6) 0.7040(5) 0.3548(3) 0.0382(13) Uani 0.695(3) 1 d . U P A 1
O6A O 0.2914(4) 0.5360(5) 0.3385(4) 0.0533(15) Uani 0.695(3) 1 d . U P A 1
C31A C 0.1505(3) 0.6619(4) 0.3381(2) 0.0422(9) Uani 0.695(3) 1 d . U P A 1
S2B S 0.22628(15) 0.69968(15) 0.38682(9) 0.0291(6) Uani 0.305(3) 1 d . U P A 2
F9B F 0.2535(7) 0.5333(10) 0.3302(6) 0.048(2) Uani 0.305(3) 1 d . U P A 2
F10B F 0.1004(16) 0.582(2) 0.3361(8) 0.048(3) Uani 0.305(3) 1 d . U P A 2
F11B F 0.2051(10) 0.6474(8) 0.2735(4) 0.074(3) Uani 0.305(3) 1 d . U P A 2
O4B O 0.2064(7) 0.6489(6) 0.4411(4) 0.0352(18) Uani 0.305(3) 1 d . U P A 2
O5B O 0.1546(7) 0.7752(7) 0.3777(4) 0.0436(19) Uani 0.305(3) 1 d . U P A 2
O6B O 0.3314(14) 0.7254(11) 0.3706(7) 0.032(3) Uani 0.305(3) 1 d . U P A 2
C31B C 0.1959(7) 0.6094(8) 0.3301(5) 0.0407(19) Uani 0.305(3) 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
S1 O1 1.4458(18) . ?
S1 O2 1.444(2) . ?
S1 O3 1.441(2) . ?
S1 C30 1.825(3) . ?
F6 C30 1.331(3) . ?
F7 C30 1.336(3) . ?
F8 C30 1.344(3) . ?
P1 P2 2.2206(8) . ?
P1 C1 1.838(2) . ?
P1 C23 1.871(3) . ?
P2 C12 1.839(3) . ?
P2 C23 1.879(2) . ?
F1 C25 1.339(3) . ?
F2 C26 1.328(4) . ?
F3 C27 1.343(3) . ?
F4 C28 1.336(4) . ?
F5 C29 1.340(4) . ?
N1 C1 1.344(3) . ?
N1 C2 1.389(3) . ?
N1 C6 1.479(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.389(3) . ?
N2 C9 1.492(3) . ?
N3 C12 1.357(3) . ?
N3 C13 1.488(3) . ?
N3 C16 1.384(3) . ?
N4 C12 1.341(3) . ?
N4 C17 1.391(3) . ?
N4 C20 1.492(3) . ?
C2 C3 1.356(4) . ?
C2 C5 1.492(3) . ?
C3 C4 1.492(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.527(3) . ?
C6 C8 1.525(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.525(4) . ?
C9 C11 1.526(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(4) . ?
C13 C15 1.527(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.357(4) . ?
C16 C19 1.501(4) . ?
C17 C18 1.495(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.519(4) . ?
C20 C22 1.518(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.484(3) . ?
C24 C25 1.389(4) . ?
C24 C29 1.389(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.372(6) . ?
C27 C28 1.378(6) . ?
C28 C29 1.384(4) . ?
S2A O4A 1.446(5) . ?
S2A O5A 1.403(8) . ?
S2A O6A 1.435(8) . ?
S2A C31A 1.816(5) . ?
F9A C31A 1.355(12) . ?
F10A C31A 1.332(7) . ?
F11A C31A 1.307(6) . ?
S2B O4B 1.411(9) . ?
S2B O5B 1.439(9) . ?
S2B O6B 1.52(2) . ?
S2B C31B 1.807(11) . ?
F9B C31B 1.305(18) . ?
F10B C31B 1.37(2) . ?
F11B C31B 1.358(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C30 102.53(12) . . ?
O2 S1 O1 115.31(12) . . ?
O2 S1 C30 102.89(12) . . ?
O3 S1 O1 115.03(12) . . ?
O3 S1 O2 115.46(12) . . ?
O3 S1 C30 102.87(13) . . ?
F6 C30 S1 111.91(18) . . ?
F6 C30 F7 107.6(2) . . ?
F6 C30 F8 107.3(2) . . ?
F7 C30 S1 112.03(19) . . ?
F7 C30 F8 106.5(2) . . ?
F8 C30 S1 111.24(18) . . ?
C1 P1 P2 94.14(7) . . ?
C1 P1 C23 96.71(11) . . ?
C23 P1 P2 53.84(7) . . ?
C12 P2 P1 103.72(8) . . ?
C12 P2 C23 103.60(10) . . ?
C23 P2 P1 53.54(8) . . ?
C1 N1 C2 108.6(2) . . ?
C1 N1 C6 123.6(2) . . ?
C2 N1 C6 127.6(2) . . ?
C1 N2 C3 108.2(2) . . ?
C1 N2 C9 124.9(2) . . ?
C3 N2 C9 126.7(2) . . ?
C12 N3 C13 123.0(2) . . ?
C12 N3 C16 108.7(2) . . ?
C16 N3 C13 128.2(2) . . ?
C12 N4 C17 109.0(2) . . ?
C12 N4 C20 124.3(2) . . ?
C17 N4 C20 126.7(2) . . ?
N1 C1 P1 123.09(18) . . ?
N1 C1 N2 108.3(2) . . ?
N2 C1 P1 128.59(18) . . ?
N1 C2 C5 124.7(3) . . ?
C3 C2 N1 107.3(2) . . ?
C3 C2 C5 127.7(3) . . ?
N2 C3 C4 124.9(3) . . ?
C2 C3 N2 107.5(2) . . ?
C2 C3 C4 127.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 106.6 . . ?
N1 C6 C7 110.3(2) . . ?
N1 C6 C8 113.5(2) . . ?
C7 C6 H6 106.6 . . ?
C8 C6 H6 106.6 . . ?
C8 C6 C7 112.6(2) . . ?
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 . . ?
N2 C9 H9 106.8 . . ?
N2 C9 C10 111.4(2) . . ?
N2 C9 C11 111.4(2) . . ?
C10 C9 H9 106.8 . . ?
C10 C9 C11 113.1(2) . . ?
C11 C9 H9 106.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 119.36(19) . . ?
N4 C12 P2 131.31(18) . . ?
N4 C12 N3 107.8(2) . . ?
N3 C13 H13 106.5 . . ?
N3 C13 C14 111.4(2) . . ?
N3 C13 C15 111.9(2) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C15 113.5(2) . . ?
C15 C13 H13 106.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C19 124.6(3) . . ?
C17 C16 N3 107.4(2) . . ?
C17 C16 C19 128.0(3) . . ?
N4 C17 C18 124.9(3) . . ?
C16 C17 N4 107.1(2) . . ?
C16 C17 C18 128.0(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 106.5 . . ?
N4 C20 C21 111.0(2) . . ?
N4 C20 C22 111.9(2) . . ?
C21 C20 H20 106.5 . . ?
C22 C20 H20 106.5 . . ?
C22 C20 C21 113.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 P2 72.62(9) . . ?
P1 C23 H23 110.7 . . ?
P2 C23 H23 110.7 . . ?
C24 C23 P1 122.30(19) . . ?
C24 C23 P2 124.68(16) . . ?
C24 C23 H23 110.7 . . ?
C25 C24 C23 125.2(2) . . ?
C25 C24 C29 116.3(2) . . ?
C29 C24 C23 118.4(3) . . ?
F1 C25 C24 119.9(2) . . ?
F1 C25 C26 117.7(3) . . ?
C26 C25 C24 122.4(3) . . ?
F2 C26 C25 120.4(3) . . ?
F2 C26 C27 120.3(3) . . ?
C27 C26 C25 119.3(3) . . ?
F3 C27 C26 120.3(4) . . ?
F3 C27 C28 119.4(4) . . ?
C26 C27 C28 120.3(3) . . ?
F4 C28 C27 120.3(3) . . ?
F4 C28 C29 120.3(4) . . ?
C27 C28 C29 119.3(3) . . ?
F5 C29 C24 119.9(3) . . ?
F5 C29 C28 117.8(3) . . ?
C28 C29 C24 122.3(3) . . ?
O4A S2A C31A 100.6(3) . . ?
O5A S2A O4A 114.9(3) . . ?
O5A S2A O6A 114.4(4) . . ?
O5A S2A C31A 104.0(4) . . ?
O6A S2A O4A 115.8(4) . . ?
O6A S2A C31A 104.8(3) . . ?
F9A C31A S2A 108.5(6) . . ?
F10A C31A S2A 111.7(4) . . ?
F10A C31A F9A 109.9(5) . . ?
F11A C31A S2A 110.4(3) . . ?
F11A C31A F9A 108.8(6) . . ?
F11A C31A F10A 107.6(4) . . ?
O4B S2B O5B 110.0(5) . . ?
O4B S2B O6B 119.7(8) . . ?
O4B S2B C31B 101.9(5) . . ?
O5B S2B O6B 116.4(8) . . ?
O5B S2B C31B 103.7(6) . . ?
O6B S2B C31B 102.3(5) . . ?
F9B C31B S2B 113.9(8) . . ?
F9B C31B F10B 110.9(15) . . ?
F9B C31B F11B 104.6(11) . . ?
F10B C31B S2B 110.0(10) . . ?
F11B C31B S2B 110.7(8) . . ?
F11B C31B F10B 106.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C30 F6 -49.6(2) . . . . ?
O1 S1 C30 F7 71.3(2) . . . . ?
O1 S1 C30 F8 -169.62(19) . . . . ?
O2 S1 C30 F6 70.4(2) . . . . ?
O2 S1 C30 F7 -168.73(19) . . . . ?
O2 S1 C30 F8 -49.6(2) . . . . ?
O3 S1 C30 F6 -169.33(18) . . . . ?
O3 S1 C30 F7 -48.4(2) . . . . ?
O3 S1 C30 F8 70.7(2) . . . . ?
P1 P2 C12 N3 -139.15(16) . . . . ?
P1 P2 C12 N4 56.7(2) . . . . ?
P1 P2 C23 C24 117.7(2) . . . . ?
P1 C23 C24 C25 25.6(3) . . . . ?
P1 C23 C24 C29 -152.9(2) . . . . ?
P2 P1 C1 N1 -121.5(2) . . . . ?
P2 P1 C1 N2 57.6(2) . . . . ?
P2 P1 C23 C24 -120.5(2) . . . . ?
P2 C23 C24 C25 -64.9(3) . . . . ?
P2 C23 C24 C29 116.7(2) . . . . ?
F1 C25 C26 F2 0.4(4) . . . . ?
F1 C25 C26 C27 -178.7(3) . . . . ?
F2 C26 C27 F3 0.0(5) . . . . ?
F2 C26 C27 C28 -178.8(3) . . . . ?
F3 C27 C28 F4 0.0(5) . . . . ?
F3 C27 C28 C29 -178.8(3) . . . . ?
F4 C28 C29 F5 1.6(5) . . . . ?
F4 C28 C29 C24 -179.5(3) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N1 C2 C3 C4 -177.9(3) . . . . ?
N3 C16 C17 N4 0.2(3) . . . . ?
N3 C16 C17 C18 179.8(3) . . . . ?
C1 P1 C23 P2 -90.23(9) . . . . ?
C1 P1 C23 C24 149.27(19) . . . . ?
C1 N1 C2 C3 1.3(3) . . . . ?
C1 N1 C2 C5 -173.4(2) . . . . ?
C1 N1 C6 C7 -107.9(3) . . . . ?
C1 N1 C6 C8 124.6(3) . . . . ?
C1 N2 C3 C2 -1.1(3) . . . . ?
C1 N2 C3 C4 176.8(3) . . . . ?
C1 N2 C9 C10 117.8(3) . . . . ?
C1 N2 C9 C11 -114.8(3) . . . . ?
C2 N1 C1 P1 177.29(18) . . . . ?
C2 N1 C1 N2 -2.0(3) . . . . ?
C2 N1 C6 C7 65.9(3) . . . . ?
C2 N1 C6 C8 -61.5(3) . . . . ?
C3 N2 C1 P1 -177.31(19) . . . . ?
C3 N2 C1 N1 1.9(3) . . . . ?
C3 N2 C9 C10 -59.0(3) . . . . ?
C3 N2 C9 C11 68.4(3) . . . . ?
C5 C2 C3 N2 174.4(3) . . . . ?
C5 C2 C3 C4 -3.4(5) . . . . ?
C6 N1 C1 P1 -7.9(3) . . . . ?
C6 N1 C1 N2 172.9(2) . . . . ?
C6 N1 C2 C3 -173.3(2) . . . . ?
C6 N1 C2 C5 12.0(4) . . . . ?
C9 N2 C1 P1 5.4(4) . . . . ?
C9 N2 C1 N1 -175.4(2) . . . . ?
C9 N2 C3 C2 176.2(2) . . . . ?
C9 N2 C3 C4 -6.0(4) . . . . ?
C12 P2 C23 P1 -97.16(10) . . . . ?
C12 P2 C23 C24 20.5(2) . . . . ?
C12 N3 C13 C14 -102.9(3) . . . . ?
C12 N3 C13 C15 128.9(2) . . . . ?
C12 N3 C16 C17 -0.2(3) . . . . ?
C12 N3 C16 C19 178.7(3) . . . . ?
C12 N4 C17 C16 -0.1(3) . . . . ?
C12 N4 C17 C18 -179.7(3) . . . . ?
C12 N4 C20 C21 102.9(3) . . . . ?
C12 N4 C20 C22 -128.6(3) . . . . ?
C13 N3 C12 P2 9.5(3) . . . . ?
C13 N3 C12 N4 177.0(2) . . . . ?
C13 N3 C16 C17 -176.9(2) . . . . ?
C13 N3 C16 C19 2.0(4) . . . . ?
C16 N3 C12 P2 -167.47(17) . . . . ?
C16 N3 C12 N4 0.1(3) . . . . ?
C16 N3 C13 C14 73.4(3) . . . . ?
C16 N3 C13 C15 -54.8(3) . . . . ?
C17 N4 C12 P2 165.54(19) . . . . ?
C17 N4 C12 N3 0.0(3) . . . . ?
C17 N4 C20 C21 -75.0(3) . . . . ?
C17 N4 C20 C22 53.5(3) . . . . ?
C19 C16 C17 N4 -178.7(3) . . . . ?
C19 C16 C17 C18 0.9(5) . . . . ?
C20 N4 C12 P2 -12.7(3) . . . . ?
C20 N4 C12 N3 -178.3(2) . . . . ?
C20 N4 C17 C16 178.1(2) . . . . ?
C20 N4 C17 C18 -1.5(4) . . . . ?
C23 P1 C1 N1 -67.5(2) . . . . ?
C23 P1 C1 N2 111.6(2) . . . . ?
C23 P2 C12 N3 -83.92(19) . . . . ?
C23 P2 C12 N4 111.9(2) . . . . ?
C23 C24 C25 F1 -0.4(4) . . . . ?
C23 C24 C25 C26 -179.2(3) . . . . ?
C23 C24 C29 F5 -1.6(4) . . . . ?
C23 C24 C29 C28 179.6(3) . . . . ?
C24 C25 C26 F2 179.2(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C24 C29 F5 179.9(2) . . . . ?
C25 C24 C29 C28 1.0(4) . . . . ?
C25 C26 C27 F3 179.1(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 F4 178.8(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 F5 -179.6(3) . . . . ?
C27 C28 C29 C24 -0.7(5) . . . . ?
C29 C24 C25 F1 178.1(2) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
O4A S2A C31A F9A -59.4(5) . . . . ?
O4A S2A C31A F10A 179.4(4) . . . . ?
O4A S2A C31A F11A 59.7(4) . . . . ?
O5A S2A C31A F9A -178.6(5) . . . . ?
O5A S2A C31A F10A 60.2(4) . . . . ?
O5A S2A C31A F11A -59.4(5) . . . . ?
O6A S2A C31A F9A 61.0(6) . . . . ?
O6A S2A C31A F10A -60.2(5) . . . . ?
O6A S2A C31A F11A -179.8(4) . . . . ?
O4B S2B C31B F9B -66.1(10) . . . . ?
O4B S2B C31B F10B 59.0(15) . . . . ?
O4B S2B C31B F11B 176.4(9) . . . . ?
O5B S2B C31B F9B 179.6(9) . . . . ?
O5B S2B C31B F10B -55.3(15) . . . . ?
O5B S2B C31B F11B 62.1(10) . . . . ?
O6B S2B C31B F9B 58.2(12) . . . . ?
O6B S2B C31B F10B -176.7(16) . . . . ?
O6B S2B C31B F11B -59.3(12) . . . . ?

_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_jjw1430
_database_code_depnum_ccdc_archive 'CCDC 2501253'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C9 H10.5 F2.5 N P0.5), 2(C0.5 F1.5 O1.5 S0.5)'
_chemical_formula_sum            'C19 H21 F8 N2 O3 P S'
_chemical_formula_weight         540.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H21F8N2O3PS
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/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                   9.6269(6)
_cell_length_b                   26.2948(18)
_cell_length_c                   18.1460(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.044(6)
_cell_angle_gamma                90
_cell_volume                     4590.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    99.94(13)
_cell_measurement_theta_max      67.0960
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 5 0.0576
0 -4 5 0.0638
-1 -5 0 0.0529
-1 -4 -5 0.0485
-3 -2 5 0.0432
2 5 1 0.0404
2 -1 -5 0.0805
5 5 3 0.0395
-1 0 0 0.0097
-4 -5 -3 0.0141
3 -2 5 0.0590
1 -5 0 0.0759
0 5 1 0.0369
-1 5 -3 0.0652
5 -2 -4 0.0630
5 -2 2 0.0338

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.053
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
0.9987 5.0102 4.9883 0.1145 0.0477 -0.5297
-0.0084 -3.9836 4.9994 0.4637 0.0927 -0.1055
-1.0045 -4.9951 0.0058 0.1852 0.0901 0.2632
-0.9981 -4.0105 -4.9896 -0.1555 -0.0364 0.4894
-3.0106 -1.9748 4.9944 0.3223 0.5553 0.0000
2.0045 4.9950 0.9938 -0.1054 -0.2092 -0.3785
2.0074 -1.0210 -4.9912 -0.2191 -0.4425 0.1827
5.0057 4.9915 2.9938 0.0738 -0.5941 -0.6711
-1.0012 0.0032 -0.0008 -0.0198 0.1467 0.0620
-4.0045 -4.9946 -2.9931 -0.0540 0.4474 0.6091
2.9964 -1.9938 4.9991 0.4410 -0.3247 -0.3720
0.9979 -5.0015 0.0074 0.2247 -0.2032 0.1392
0.0022 5.0013 0.9922 -0.1450 0.0841 -0.2545
-0.9944 4.9925 -3.0038 -0.4045 0.1204 0.0207
5.0091 -2.0272 -3.9887 -0.0589 -0.8662 -0.0164
5.0022 -2.0092 2.0042 0.3008 -0.7008 -0.3362

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25476
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_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 -18.00   0.50   10.50    --  -38.50 -62.00  95.00  182
  2  ω    -66.00  30.00   0.50   10.50    --  -38.50  62.00-127.00  192
  3  ω     -3.00  22.00   0.50   10.50    --   42.50 -62.00  95.00   50
  4  ω     49.00 111.00   0.50   10.50    --   42.50  62.00-127.00  124
  5  ω     87.00 119.00   0.50   42.00    --  111.00  62.00-127.00   64
  6  ω     48.00 132.00   0.50   42.00    --  111.00 -62.00  95.00  168
  7  ω     34.00  96.00   0.50   10.50    --   42.50-125.00  60.00  124
  8  ω      6.00  68.00   0.50   10.50    --   42.50 -99.00 -60.00  124
  9  ω     50.00  95.00   0.50   42.00    --  111.00 -94.00-180.00   90
 10  ω     38.00 104.00   0.50   42.00    --  111.00 -94.00 -30.00  132
 11  ω    103.00 145.00   0.50   42.00    --  111.00  77.00 120.00   84
 12  ω    127.00 178.00   0.50   42.00    --  111.00 125.00-180.00  102
 13  ω    104.00 132.00   0.50   42.00    --  111.00  77.00 150.00   56
 14  ω    133.00 161.00   0.50   42.00    --  111.00  61.00 -90.00   56
 15  ω    139.00 175.00   0.50   42.00    --  111.00  77.00 150.00   72
 16  ω    104.00 176.00   0.50   42.00    --  111.00  77.00-120.00  144
 17  ω    111.00 175.00   0.50   42.00    --  111.00  77.00-180.00  128
 18  ω     39.00 112.00   0.50   42.00    --  111.00-125.00 -90.00  146
 19  ω     61.00 107.00   0.50   42.00    --  111.00 -94.00   0.00   92
 20  ω     83.00 111.00   0.50   42.00    --  111.00  61.00 -90.00   56
 21  ω     98.00 177.00   0.50   42.00    --  111.00  30.00 150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195827000
_diffrn_orient_matrix_UB_12      -0.0409362000
_diffrn_orient_matrix_UB_13      0.0601569000
_diffrn_orient_matrix_UB_21      -0.1464742000
_diffrn_orient_matrix_UB_22      0.0114392000
_diffrn_orient_matrix_UB_23      0.0274073000
_diffrn_orient_matrix_UB_31      -0.0620220000
_diffrn_orient_matrix_UB_32      -0.0402766000
_diffrn_orient_matrix_UB_33      -0.0533085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5936
_reflns_number_total             8307
_reflns_odcompleteness_completeness 97.79
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.016
_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)+(0.0638P)²+9.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1788
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 P2A-C30 \\sim P2B-C30
 with sigma of 0.02
 P2A-C12 \\sim P2B-C12
 with sigma of 0.02
 N4-C20A \\sim N4-C20B
 with sigma of 0.02
 C22-C20A \\sim C22-C20B
 with sigma of 0.02
 C21-C20A \\sim C21-C20B
 with sigma of 0.02
 S2A-O5A \\sim S2B-O5B
 with sigma of 0.02
 S2A-O4A \\sim S2B-O6B
 with sigma of 0.02
 S2A-O6A \\sim S2B-O4B
 with sigma of 0.02
 S2A-C38A \\sim S2B-C38B
 with sigma of 0.02
 F16A-C38A \\sim F16B-C38B
 with sigma of 0.02
 F15A-C38A \\sim F14B-C38B
 with sigma of 0.02
 F14A-C38A \\sim F15B-C38B
 with sigma of 0.02
 S2A-F16A \\sim S2B-F16B
 with sigma of 0.04
 S2A-F15A \\sim S2B-F14B
 with sigma of 0.04
 S2A-F14A \\sim S2B-F15B
 with sigma of 0.04
 F16A-F15A \\sim F16B-F14B
 with sigma of 0.04
 F16A-F14A \\sim F16B-F15B
 with sigma of 0.04
 F15A-F14A \\sim F14B-F15B
 with sigma of 0.04
 O5A-O4A \\sim O5B-O6B
 with sigma of 0.04
 O5A-O6A \\sim O5B-O4B
 with sigma of 0.04
 O5A-C38A \\sim O5B-C38B
 with sigma of 0.04
 O4A-O6A \\sim O6B-O4B
 with sigma of 0.04
 O4A-C38A \\sim O6B-C38B
 with sigma of 0.04
 O6A-C38A \\sim O4B-C38B
 with sigma of 0.04
 S1A-O2A \\sim S1B-O3B
 with sigma of 0.02
 S1A-O3A \\sim S1B-O1B
 with sigma of 0.02
 S1A-O1A \\sim S1B-O2B
 with sigma of 0.02
 S1A-C37A \\sim S1B-C37B
 with sigma of 0.02
 F13A-C37A \\sim F13B-C37B
 with sigma of 0.02
 F11A-C37A \\sim F11B-C37B
 with sigma of 0.02
 F12A-C37A \\sim F12B-C37B
 with sigma of 0.02
 S1A-F13A \\sim S1B-F13B
 with sigma of 0.04
 S1A-F11A \\sim S1B-F11B
 with sigma of 0.04
 S1A-F12A \\sim S1B-F12B
 with sigma of 0.04
 F13A-F11A \\sim F13B-F11B
 with sigma of 0.04
 F13A-F12A \\sim F13B-F12B
 with sigma of 0.04
 O2A-O3A \\sim O3B-O1B
 with sigma of 0.04
 O2A-O1A \\sim O3B-O2B
 with sigma of 0.04
 O2A-C37A \\sim O3B-C37B
 with sigma of 0.04
 F11A-F12A \\sim F11B-F12B
 with sigma of 0.04
 O3A-O1A \\sim O1B-O2B
 with sigma of 0.04
 O3A-C37A \\sim O1B-C37B
 with sigma of 0.04
 O1A-C37A \\sim O2B-C37B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2A \\sim F14A \\sim F15A \\sim F16A \\sim O4A \\sim O5A \\sim O6A \\sim C38A
\\sim S2B \\sim F14B \\sim F15B \\sim F16B \\sim O4B \\sim O5B \\sim O6B \\sim
C38B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
S1A \\sim F11A \\sim F12A \\sim F13A \\sim O1A \\sim O2A \\sim O3A \\sim C37A
\\sim S1B \\sim F11B \\sim F12B \\sim F13B \\sim O1B \\sim O2B \\sim O3B \\sim
C37B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Others
 Sof(P2B)=1-FVAR(1)
 Sof(P2A)=FVAR(1)
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C20B)=
 Sof(H20B)=1-FVAR(2)
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C20A)=
 Sof(H20A)=FVAR(2)
 Sof(S2B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C38B)=1-
 FVAR(3)
 Sof(S2A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C38A)=
 FVAR(3)
 Sof(S1B)=Sof(F11B)=Sof(F12B)=Sof(F13B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C37B)=1-
 FVAR(4)
 Sof(S1A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C37A)=
 FVAR(4)
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C9B)=Sof(H9B)=
 1-FVAR(5)
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9A)=Sof(H9A)=
 FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C9A(H9A), C9B(H9B), C13(H13), C20A(H20A), C20B(H20B)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C10(H10D,H10E,H10F), C11(H11A,H11B,H11C), C11(H11D,H11E,H11F),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C21(H21D,H21E,H21F), C22(H22A,H22B,H22C), C22(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.43243(11) 0.63127(4) 0.23900(7) 0.0409(3) Uani 1 1 d . . . . .
F1 F 0.3792(2) 0.73238(10) 0.19224(16) 0.0483(7) Uani 1 1 d . . . . .
F2 F 0.4326(3) 0.82260(11) 0.12935(19) 0.0656(9) Uani 1 1 d . . . . .
F3 F 0.6852(4) 0.84148(11) 0.07519(17) 0.0648(8) Uani 1 1 d . . . . .
F4 F 0.8876(3) 0.76997(12) 0.0852(2) 0.0723(10) Uani 1 1 d . . . . .
F5 F 0.8358(3) 0.67916(10) 0.14638(18) 0.0571(8) Uani 1 1 d . . . . .
N1 N 0.4948(3) 0.52717(12) 0.21554(17) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.5310(3) 0.54838(14) 0.32978(18) 0.0360(8) Uani 1 1 d . . . . .
C1 C 0.4910(4) 0.56630(16) 0.2625(2) 0.0335(9) Uani 1 1 d . . . . .
C2 C 0.5428(4) 0.48424(16) 0.2533(2) 0.0329(9) Uani 1 1 d . . . . .
C3 C 0.5639(4) 0.49781(16) 0.3246(2) 0.0347(9) Uani 1 1 d . . . . .
C4 C 0.4512(5) 0.53156(18) 0.1365(2) 0.0420(10) Uani 1 1 d . . . . .
H4 H 0.409881 0.565462 0.130798 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3370(5) 0.4946(2) 0.1157(3) 0.0498(12) Uani 1 1 d . . . . .
H5A H 0.373308 0.460551 0.117095 0.075 Uiso 1 1 calc R U . . .
H5B H 0.301126 0.502035 0.066889 0.075 Uiso 1 1 calc R U . . .
H5C H 0.263705 0.497476 0.150004 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5753(5) 0.5312(2) 0.0879(2) 0.0542(13) Uani 1 1 d . . . . .
H6A H 0.648214 0.551509 0.110203 0.081 Uiso 1 1 calc R U . . .
H6B H 0.549051 0.544931 0.040440 0.081 Uiso 1 1 calc R U . . .
H6C H 0.607441 0.496905 0.082313 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5722(6) 0.43398(18) 0.2191(3) 0.0524(12) Uani 1 1 d . . . . .
H7A H 0.487841 0.420336 0.197257 0.079 Uiso 1 1 calc R U . . .
H7B H 0.608116 0.411043 0.256243 0.079 Uiso 1 1 calc R U . . .
H7C H 0.639368 0.438222 0.181747 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6186(5) 0.4660(2) 0.3877(3) 0.0483(12) Uani 1 1 d . . . . .
H8A H 0.706624 0.479257 0.405258 0.072 Uiso 1 1 calc R U . . .
H8B H 0.630187 0.431574 0.371453 0.072 Uiso 1 1 calc R U . . .
H8C H 0.554070 0.466825 0.426809 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4130(5) 0.60107(19) 0.4223(3) 0.0455(11) Uani 1 1 d . . . . .
H10A H 0.394350 0.629613 0.390432 0.068 Uiso 0.82(2) 1 calc R U P A 1
H10B H 0.421380 0.612508 0.472453 0.068 Uiso 0.82(2) 1 calc R U P A 1
H10C H 0.338127 0.577064 0.417237 0.068 Uiso 0.82(2) 1 calc R U P A 1
H10D H 0.332398 0.607337 0.390893 0.068 Uiso 0.18(2) 1 calc R U P A 2
H10E H 0.418590 0.626278 0.460509 0.068 Uiso 0.18(2) 1 calc R U P A 2
H10F H 0.406166 0.567909 0.443958 0.068 Uiso 0.18(2) 1 calc R U P A 2
C11 C 0.6699(5) 0.6111(2) 0.4008(3) 0.0533(13) Uani 1 1 d . . . . .
H11A H 0.749247 0.593045 0.383658 0.080 Uiso 0.82(2) 1 calc R U P A 1
H11B H 0.689709 0.623421 0.449835 0.080 Uiso 0.82(2) 1 calc R U P A 1
H11C H 0.649405 0.639274 0.368578 0.080 Uiso 0.82(2) 1 calc R U P A 1
H11D H 0.697662 0.585801 0.436522 0.080 Uiso 0.18(2) 1 calc R U P A 2
H11E H 0.680211 0.644295 0.422278 0.080 Uiso 0.18(2) 1 calc R U P A 2
H11F H 0.727343 0.608498 0.358761 0.080 Uiso 0.18(2) 1 calc R U P A 2
C23 C 0.5815(4) 0.65214(15) 0.2026(2) 0.0314(9) Uani 1 1 d . . . . .
C24 C 0.6048(4) 0.70217(15) 0.1718(2) 0.0315(9) Uani 1 1 d . . . . .
C25 C 0.5053(4) 0.74059(15) 0.1658(2) 0.0346(9) Uani 1 1 d . . . . .
C26 C 0.5311(5) 0.78650(17) 0.1344(3) 0.0424(11) Uani 1 1 d . . . . .
C27 C 0.6597(5) 0.79654(16) 0.1065(2) 0.0431(11) Uani 1 1 d . . . . .
C28 C 0.7617(5) 0.76024(18) 0.1119(3) 0.0456(11) Uani 1 1 d . . . . .
C29 C 0.7340(5) 0.71408(16) 0.1431(3) 0.0408(10) Uani 1 1 d . . . . .
C9A C 0.5470(6) 0.5759(3) 0.4012(4) 0.0333(19) Uani 0.82(2) 1 d . . P A 1
H9A H 0.568230 0.550143 0.438961 0.040 Uiso 0.82(2) 1 calc R U P A 1
C9B C 0.536(2) 0.6036(15) 0.3794(15) 0.034(8) Uani 0.18(2) 1 d . . P A 2
H9B H 0.515649 0.630320 0.342896 0.041 Uiso 0.18(2) 1 calc R U P A 2
F6 F 1.2600(3) 0.42771(11) 0.28618(17) 0.0567(8) Uani 1 1 d . . . . .
F7 F 1.2911(3) 0.47441(11) 0.41728(17) 0.0605(8) Uani 1 1 d . . . . .
F8 F 1.0961(3) 0.46376(11) 0.51988(15) 0.0551(7) Uani 1 1 d . . . . .
F9 F 0.8657(3) 0.40699(11) 0.48951(15) 0.0537(7) Uani 1 1 d . . . . .
F10 F 0.8311(3) 0.36075(10) 0.35815(16) 0.0507(7) Uani 1 1 d . . . . .
N3 N 0.9861(4) 0.27842(13) 0.11279(19) 0.0349(8) Uani 1 1 d . . . . .
N4 N 0.9739(4) 0.34690(14) 0.0483(2) 0.0452(10) Uani 1 1 d D . . . .
C12 C 1.0218(5) 0.32730(17) 0.1121(3) 0.0402(10) Uani 1 1 d D . . . .
C13 C 1.0299(6) 0.2437(2) 0.1738(3) 0.0627(16) Uani 1 1 d . . . . .
H13 H 1.086987 0.266027 0.205647 0.075 Uiso 1 1 calc R U . . .
C14 C 1.1272(7) 0.2059(3) 0.1537(4) 0.084(2) Uani 1 1 d . . . . .
H14A H 1.081151 0.180796 0.123205 0.126 Uiso 1 1 calc R U . . .
H14B H 1.165876 0.189990 0.197391 0.126 Uiso 1 1 calc R U . . .
H14C H 1.200234 0.221477 0.126978 0.126 Uiso 1 1 calc R U . . .
C15 C 0.9125(6) 0.2306(2) 0.2223(3) 0.0553(13) Uani 1 1 d . . . . .
H15A H 0.870861 0.261338 0.239692 0.083 Uiso 1 1 calc R U . . .
H15B H 0.947339 0.211040 0.263661 0.083 Uiso 1 1 calc R U . . .
H15C H 0.844220 0.211119 0.194818 0.083 Uiso 1 1 calc R U . . .
C16 C 0.9124(5) 0.26631(17) 0.0485(3) 0.0403(10) Uani 1 1 d . . . . .
C17 C 0.9049(5) 0.30932(19) 0.0080(3) 0.0452(11) Uani 1 1 d . . . . .
C18 C 0.8504(7) 0.2157(2) 0.0304(4) 0.0700(17) Uani 1 1 d . . . . .
H18A H 0.921605 0.193145 0.014393 0.105 Uiso 1 1 calc R U . . .
H18B H 0.780341 0.219503 -0.008163 0.105 Uiso 1 1 calc R U . . .
H18C H 0.809159 0.201890 0.073492 0.105 Uiso 1 1 calc R U . . .
C19 C 0.8355(7) 0.3168(3) -0.0659(3) 0.081(2) Uani 1 1 d . . . . .
H19A H 0.752320 0.336430 -0.060862 0.121 Uiso 1 1 calc R U . . .
H19B H 0.812254 0.284309 -0.087104 0.121 Uiso 1 1 calc R U . . .
H19C H 0.897283 0.334491 -0.097471 0.121 Uiso 1 1 calc R U . . .
C21 C 0.8630(7) 0.4294(2) 0.0333(4) 0.082(2) Uani 1 1 d D . . . .
H21A H 0.820313 0.422428 -0.014191 0.123 Uiso 0.66(2) 1 calc R U P B 1
H21B H 0.876097 0.465441 0.038864 0.123 Uiso 0.66(2) 1 calc R U P B 1
H21C H 0.804251 0.417229 0.071145 0.123 Uiso 0.66(2) 1 calc R U P B 1
H21D H 0.774763 0.412720 0.036370 0.123 Uiso 0.34(2) 1 calc R U P B 2
H21E H 0.852534 0.459495 0.003645 0.123 Uiso 0.34(2) 1 calc R U P B 2
H21F H 0.896704 0.438642 0.081954 0.123 Uiso 0.34(2) 1 calc R U P B 2
C22 C 1.1024(7) 0.4125(2) -0.0170(3) 0.0666(16) Uani 1 1 d D . . . .
H22A H 1.186560 0.394787 -0.003063 0.100 Uiso 0.66(2) 1 calc R U P B 1
H22B H 1.121225 0.448201 -0.020820 0.100 Uiso 0.66(2) 1 calc R U P B 1
H22C H 1.067336 0.399933 -0.063734 0.100 Uiso 0.66(2) 1 calc R U P B 1
H22D H 1.149272 0.424002 0.027507 0.100 Uiso 0.34(2) 1 calc R U P B 2
H22E H 1.095706 0.439949 -0.051756 0.100 Uiso 0.34(2) 1 calc R U P B 2
H22F H 1.153839 0.384979 -0.037676 0.100 Uiso 0.34(2) 1 calc R U P B 2
C30 C 1.0196(5) 0.36787(16) 0.2456(3) 0.0412(10) Uani 1 1 d D . . . .
C31 C 1.0436(4) 0.39274(15) 0.3164(3) 0.0360(9) Uani 1 1 d . . . . .
C32 C 1.1595(4) 0.42233(17) 0.3353(3) 0.0412(10) Uani 1 1 d . . . . .
C33 C 1.1772(4) 0.44632(17) 0.4016(3) 0.0421(11) Uani 1 1 d . . . . .
C34 C 1.0792(5) 0.44092(16) 0.4543(3) 0.0417(11) Uani 1 1 d . . . . .
C35 C 0.9622(5) 0.41204(16) 0.4382(2) 0.0395(10) Uani 1 1 d . . . . .
C36 C 0.9459(4) 0.38840(15) 0.3716(3) 0.0363(10) Uani 1 1 d . . . . .
P2A P 1.1275(8) 0.3675(4) 0.1741(5) 0.0546(17) Uani 0.70(3) 1 d D . P C 1
C20A C 0.9974(9) 0.4039(3) 0.0397(6) 0.047(3) Uani 0.66(2) 1 d D . P B 1
H20A H 1.040595 0.415415 0.086493 0.056 Uiso 0.66(2) 1 calc R U P B 1
P2B P 1.1412(10) 0.3512(8) 0.1881(5) 0.044(3) Uani 0.30(3) 1 d D . P C 2
C20B C 0.9628(14) 0.3949(5) -0.0003(10) 0.037(5) Uani 0.34(2) 1 d D . P B 2
H20B H 0.919372 0.383965 -0.047349 0.045 Uiso 0.34(2) 1 calc R U P B 2
S1A S 0.91339(12) 0.52770(5) 0.24700(8) 0.0405(4) Uani 0.933(3) 1 d D U P D 1
F11A F 1.0988(4) 0.59284(15) 0.2039(2) 0.0778(11) Uani 0.933(3) 1 d D U P D 1
F12A F 1.0523(4) 0.59902(16) 0.3187(3) 0.0815(12) Uani 0.933(3) 1 d D U P D 1
F13A F 1.1781(4) 0.5372(2) 0.2826(3) 0.0602(10) Uani 0.933(3) 1 d D U P D 1
O1A O 0.9531(5) 0.49566(18) 0.1887(3) 0.0748(13) Uani 0.933(3) 1 d D U P D 1
O2A O 0.8091(3) 0.56486(16) 0.2284(3) 0.0527(11) Uani 0.933(3) 1 d D U P D 1
O3A O 0.8976(4) 0.50333(16) 0.3173(2) 0.0626(12) Uani 0.933(3) 1 d D U P D 1
C37A C 1.0665(5) 0.5660(2) 0.2638(3) 0.0482(12) Uani 0.933(3) 1 d D U P D 1
S2A S 0.44740(14) 0.31696(6) 0.04852(7) 0.0480(4) Uani 0.897(3) 1 d D U P E 1
F14A F 0.5272(5) 0.24287(15) 0.1380(3) 0.0985(15) Uani 0.897(3) 1 d D U P E 1
F15A F 0.6558(4) 0.31008(17) 0.1456(2) 0.0724(11) Uani 0.897(3) 1 d D U P E 1
F16A F 0.4576(4) 0.30937(16) 0.19249(18) 0.0705(11) Uani 0.897(3) 1 d D U P E 1
O4A O 0.4622(7) 0.3702(2) 0.0553(3) 0.0803(17) Uani 0.897(3) 1 d D U P E 1
O5A O 0.3083(5) 0.29906(19) 0.0494(3) 0.0594(13) Uani 0.897(3) 1 d D U P E 1
O6A O 0.5319(5) 0.2912(3) -0.0038(3) 0.0847(16) Uani 0.897(3) 1 d D U P E 1
C38A C 0.5268(6) 0.2933(2) 0.1350(3) 0.0531(13) Uani 0.897(3) 1 d D U P E 1
S1B S 0.935(2) 0.5478(9) 0.2180(13) 0.060(3) Uani 0.067(3) 1 d D U P D 2
F11B F 1.096(5) 0.6136(15) 0.279(3) 0.069(6) Uani 0.067(3) 1 d D U P D 2
F12B F 1.027(4) 0.5584(18) 0.3535(18) 0.066(6) Uani 0.067(3) 1 d D U P D 2
F13B F 1.187(5) 0.538(3) 0.278(4) 0.055(7) Uani 0.067(3) 1 d D U P D 2
O1B O 0.902(5) 0.4955(13) 0.247(3) 0.062(6) Uani 0.067(3) 1 d D U P D 2
O2B O 0.995(5) 0.5406(19) 0.1497(17) 0.066(6) Uani 0.067(3) 1 d D U P D 2
O3B O 0.831(4) 0.5847(15) 0.227(3) 0.048(7) Uani 0.067(3) 1 d D U P D 2
C37B C 1.068(3) 0.5640(14) 0.2845(18) 0.056(3) Uani 0.067(3) 1 d D U P D 2
S2B S 0.4249(15) 0.2710(5) 0.0821(8) 0.071(3) Uani 0.103(3) 1 d D U P E 2
F14B F 0.546(3) 0.3283(13) -0.0112(12) 0.067(5) Uani 0.103(3) 1 d D U P E 2
F15B F 0.653(3) 0.3268(13) 0.1045(17) 0.069(6) Uani 0.103(3) 1 d D U P E 2
F16B F 0.475(4) 0.3688(12) 0.082(2) 0.069(6) Uani 0.103(3) 1 d D U P E 2
O4B O 0.527(3) 0.2337(11) 0.070(2) 0.081(6) Uani 0.103(3) 1 d D U P E 2
O5B O 0.412(4) 0.2776(14) 0.1611(12) 0.077(5) Uani 0.103(3) 1 d D U P E 2
O6B O 0.306(3) 0.2780(15) 0.038(2) 0.058(6) Uani 0.103(3) 1 d D U P E 2
C38B C 0.538(3) 0.3262(9) 0.0622(14) 0.064(3) Uani 0.103(3) 1 d D U P E 2
H30 H 0.928(5) 0.3519(19) 0.237(3) 0.053(14) Uiso 1 1 d . . . . .
H23 H 0.657(5) 0.6292(17) 0.203(2) 0.034(11) 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 C1 1.844(4) . ?
P1 C23 1.693(4) . ?
F1 C25 1.339(5) . ?
F2 C26 1.343(5) . ?
F3 C27 1.338(5) . ?
F4 C28 1.346(5) . ?
F5 C29 1.343(5) . ?
N1 C1 1.337(5) . ?
N1 C2 1.391(5) . ?
N1 C4 1.485(5) . ?
N2 C1 1.352(5) . ?
N2 C3 1.371(6) . ?
N2 C9A 1.488(6) . ?
N2 C9B 1.71(3) . ?
C2 C3 1.350(6) . ?
C2 C7 1.491(6) . ?
C3 C8 1.498(6) . ?
C4 H4 0.9800 . ?
C4 C5 1.506(6) . ?
C4 C6 1.509(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 C9A 1.511(8) . ?
C10 C9B 1.44(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C11 C9A 1.502(8) . ?
C11 C9B 1.35(2) . ?
C23 C24 1.450(6) . ?
C23 H23 0.94(4) . ?
C24 C25 1.394(6) . ?
C24 C29 1.400(6) . ?
C25 C26 1.361(6) . ?
C26 C27 1.380(7) . ?
C27 C28 1.371(7) . ?
C28 C29 1.370(6) . ?
C9A H9A 0.9800 . ?
C9B H9B 0.9800 . ?
F6 C32 1.346(5) . ?
F7 C33 1.344(5) . ?
F8 C34 1.338(5) . ?
F9 C35 1.345(5) . ?
F10 C36 1.338(5) . ?
N3 C12 1.331(6) . ?
N3 C13 1.484(6) . ?
N3 C16 1.381(6) . ?
N4 C12 1.334(6) . ?
N4 C17 1.385(6) . ?
N4 C20A 1.525(7) . ?
N4 C20B 1.541(11) . ?
C12 P2A 1.827(7) . ?
C12 P2B 1.872(11) . ?
C13 H13 0.9800 . ?
C13 C14 1.421(7) . ?
C13 C15 1.497(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.350(7) . ?
C16 C18 1.490(6) . ?
C17 C19 1.490(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C21 C20A 1.458(10) . ?
C21 C20B 1.470(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C22 C20A 1.485(9) . ?
C22 C20B 1.464(13) . ?
C30 C31 1.453(6) . ?
C30 P2A 1.690(7) . ?
C30 P2B 1.654(10) . ?
C30 H30 0.99(5) . ?
C31 C32 1.393(6) . ?
C31 C36 1.403(6) . ?
C32 C33 1.363(7) . ?
C33 C34 1.374(7) . ?
C34 C35 1.381(6) . ?
C35 C36 1.362(6) . ?
C20A H20A 0.9800 . ?
C20B H20B 0.9800 . ?
S1A O1A 1.416(4) . ?
S1A O2A 1.432(4) . ?
S1A O3A 1.440(4) . ?
S1A C37A 1.801(5) . ?
F11A C37A 1.343(6) . ?
F12A C37A 1.333(6) . ?
F13A C37A 1.348(6) . ?
S2A O4A 1.413(6) . ?
S2A O5A 1.420(5) . ?
S2A O6A 1.441(5) . ?
S2A C38A 1.830(6) . ?
F14A C38A 1.326(7) . ?
F15A C38A 1.325(7) . ?
F16A C38A 1.327(7) . ?
S1B O1B 1.505(19) . ?
S1B O2B 1.403(19) . ?
S1B O3B 1.409(18) . ?
S1B C37B 1.784(18) . ?
F11B C37B 1.33(2) . ?
F12B C37B 1.33(2) . ?
F13B C37B 1.340(19) . ?
S2B O4B 1.412(18) . ?
S2B O5B 1.453(18) . ?
S2B O6B 1.381(18) . ?
S2B C38B 1.859(18) . ?
F14B C38B 1.336(19) . ?
F15B C38B 1.321(19) . ?
F16B C38B 1.33(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
C23 P1 C1 97.69(19) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C4 122.9(4) . . ?
C2 N1 C4 128.1(3) . . ?
C1 N2 C3 109.6(3) . . ?
C1 N2 C9A 129.4(5) . . ?
C1 N2 C9B 100.4(13) . . ?
C3 N2 C9A 121.0(5) . . ?
C3 N2 C9B 149.2(12) . . ?
N1 C1 P1 125.5(3) . . ?
N1 C1 N2 107.1(4) . . ?
N2 C1 P1 127.3(3) . . ?
N1 C2 C7 125.3(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 C7 127.5(4) . . ?
N2 C3 C8 124.4(4) . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 C8 128.4(4) . . ?
N1 C4 H4 105.8 . . ?
N1 C4 C5 111.7(4) . . ?
N1 C4 C6 111.2(4) . . ?
C5 C4 H4 105.8 . . ?
C5 C4 C6 115.9(4) . . ?
C6 C4 H4 105.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9A C10 H10A 109.5 . . ?
C9A C10 H10B 109.5 . . ?
C9A C10 H10C 109.5 . . ?
C9B C10 H10D 109.5 . . ?
C9B C10 H10E 109.5 . . ?
C9B C10 H10F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C9A C11 H11A 109.5 . . ?
C9A C11 H11B 109.5 . . ?
C9A C11 H11C 109.5 . . ?
C9B C11 H11D 109.5 . . ?
C9B C11 H11E 109.5 . . ?
C9B C11 H11F 109.5 . . ?
P1 C23 H23 117(3) . . ?
C24 C23 P1 126.1(3) . . ?
C24 C23 H23 117(3) . . ?
C25 C24 C23 124.9(4) . . ?
C25 C24 C29 115.2(4) . . ?
C29 C24 C23 119.9(4) . . ?
F1 C25 C24 119.0(4) . . ?
F1 C25 C26 118.3(4) . . ?
C26 C25 C24 122.7(4) . . ?
F2 C26 C25 121.1(4) . . ?
F2 C26 C27 118.7(4) . . ?
C25 C26 C27 120.2(4) . . ?
F3 C27 C26 120.4(4) . . ?
F3 C27 C28 120.2(4) . . ?
C28 C27 C26 119.4(4) . . ?
F4 C28 C27 119.6(4) . . ?
F4 C28 C29 120.6(4) . . ?
C29 C28 C27 119.8(4) . . ?
F5 C29 C24 119.2(4) . . ?
F5 C29 C28 118.1(4) . . ?
C28 C29 C24 122.7(4) . . ?
N2 C9A C10 111.7(5) . . ?
N2 C9A C11 110.6(5) . . ?
N2 C9A H9A 106.5 . . ?
C10 C9A H9A 106.5 . . ?
C11 C9A C10 114.3(6) . . ?
C11 C9A H9A 106.5 . . ?
N2 C9B H9B 104.6 . . ?
C10 C9B N2 103.8(19) . . ?
C10 C9B H9B 104.6 . . ?
C11 C9B N2 106.4(19) . . ?
C11 C9B C10 130(2) . . ?
C11 C9B H9B 104.6 . . ?
C12 N3 C13 122.4(4) . . ?
C12 N3 C16 109.8(4) . . ?
C16 N3 C13 127.7(4) . . ?
C12 N4 C17 109.1(4) . . ?
C12 N4 C20A 114.9(6) . . ?
C12 N4 C20B 145.9(8) . . ?
C17 N4 C20A 135.8(6) . . ?
C17 N4 C20B 105.0(8) . . ?
N3 C12 N4 107.5(4) . . ?
N3 C12 P2A 133.7(6) . . ?
N3 C12 P2B 117.9(8) . . ?
N4 C12 P2A 118.6(5) . . ?
N4 C12 P2B 134.0(8) . . ?
N3 C13 H13 102.1 . . ?
N3 C13 C15 112.3(4) . . ?
C14 C13 N3 114.3(5) . . ?
C14 C13 H13 102.1 . . ?
C14 C13 C15 120.6(5) . . ?
C15 C13 H13 102.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C18 125.6(5) . . ?
C17 C16 N3 106.5(4) . . ?
C17 C16 C18 128.0(5) . . ?
N4 C17 C19 124.9(5) . . ?
C16 C17 N4 107.1(4) . . ?
C16 C17 C19 127.9(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20A C21 H21A 109.5 . . ?
C20A C21 H21B 109.5 . . ?
C20A C21 H21C 109.5 . . ?
C20B C21 H21D 109.5 . . ?
C20B C21 H21E 109.5 . . ?
C20B C21 H21F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C20A C22 H22A 109.5 . . ?
C20A C22 H22B 109.5 . . ?
C20A C22 H22C 109.5 . . ?
C20B C22 H22D 109.5 . . ?
C20B C22 H22E 109.5 . . ?
C20B C22 H22F 109.5 . . ?
C31 C30 P2A 126.7(4) . . ?
C31 C30 P2B 125.6(5) . . ?
C31 C30 H30 116(3) . . ?
P2A C30 H30 117(3) . . ?
P2B C30 H30 116(3) . . ?
C32 C31 C30 124.7(4) . . ?
C32 C31 C36 114.9(4) . . ?
C36 C31 C30 120.3(4) . . ?
F6 C32 C31 118.9(4) . . ?
F6 C32 C33 117.7(4) . . ?
C33 C32 C31 123.3(4) . . ?
F7 C33 C32 121.1(4) . . ?
F7 C33 C34 118.9(4) . . ?
C32 C33 C34 119.9(4) . . ?
F8 C34 C33 120.6(4) . . ?
F8 C34 C35 120.5(4) . . ?
C33 C34 C35 119.0(4) . . ?
F9 C35 C34 119.1(4) . . ?
F9 C35 C36 120.6(4) . . ?
C36 C35 C34 120.4(4) . . ?
F10 C36 C31 119.0(4) . . ?
F10 C36 C35 118.5(4) . . ?
C35 C36 C31 122.5(4) . . ?
C30 P2A C12 97.6(3) . . ?
N4 C20A H20A 105.9 . . ?
C21 C20A N4 109.1(6) . . ?
C21 C20A C22 120.0(7) . . ?
C21 C20A H20A 105.9 . . ?
C22 C20A N4 109.1(6) . . ?
C22 C20A H20A 105.9 . . ?
C30 P2B C12 97.1(5) . . ?
N4 C20B H20B 106.2 . . ?
C21 C20B N4 107.6(9) . . ?
C21 C20B H20B 106.2 . . ?
C22 C20B N4 109.4(9) . . ?
C22 C20B C21 120.6(11) . . ?
C22 C20B H20B 106.2 . . ?
O1A S1A O2A 115.8(3) . . ?
O1A S1A O3A 115.9(3) . . ?
O1A S1A C37A 102.6(3) . . ?
O2A S1A O3A 114.6(2) . . ?
O2A S1A C37A 102.8(2) . . ?
O3A S1A C37A 102.1(3) . . ?
F11A C37A S1A 111.6(4) . . ?
F11A C37A F13A 107.2(5) . . ?
F12A C37A S1A 112.7(4) . . ?
F12A C37A F11A 107.2(5) . . ?
F12A C37A F13A 106.2(5) . . ?
F13A C37A S1A 111.7(4) . . ?
O4A S2A O5A 114.8(4) . . ?
O4A S2A O6A 117.7(4) . . ?
O4A S2A C38A 103.0(3) . . ?
O5A S2A O6A 114.0(3) . . ?
O5A S2A C38A 104.0(3) . . ?
O6A S2A C38A 100.2(3) . . ?
F14A C38A S2A 112.1(4) . . ?
F14A C38A F16A 106.7(5) . . ?
F15A C38A S2A 111.8(4) . . ?
F15A C38A F14A 109.0(5) . . ?
F15A C38A F16A 105.9(5) . . ?
F16A C38A S2A 111.1(4) . . ?
O1B S1B C37B 98.1(19) . . ?
O2B S1B O1B 106(2) . . ?
O2B S1B O3B 121(2) . . ?
O2B S1B C37B 108(2) . . ?
O3B S1B O1B 116(2) . . ?
O3B S1B C37B 105(2) . . ?
F11B C37B S1B 109(2) . . ?
F11B C37B F13B 109(3) . . ?
F12B C37B S1B 112(2) . . ?
F12B C37B F11B 105(3) . . ?
F12B C37B F13B 108(3) . . ?
F13B C37B S1B 115(3) . . ?
O4B S2B O5B 109(2) . . ?
O4B S2B C38B 95.5(17) . . ?
O5B S2B C38B 99.8(17) . . ?
O6B S2B O4B 125(2) . . ?
O6B S2B O5B 117(2) . . ?
O6B S2B C38B 105.3(19) . . ?
F14B C38B S2B 106.2(18) . . ?
F15B C38B S2B 112.3(19) . . ?
F15B C38B F14B 120(3) . . ?
F15B C38B F16B 103(2) . . ?
F16B C38B S2B 109(2) . . ?
F16B C38B F14B 106(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
P1 C23 C24 C25 -1.8(6) . . . . ?
P1 C23 C24 C29 -179.6(3) . . . . ?
F1 C25 C26 F2 -0.6(6) . . . . ?
F1 C25 C26 C27 179.9(4) . . . . ?
F2 C26 C27 F3 0.1(6) . . . . ?
F2 C26 C27 C28 179.4(4) . . . . ?
F3 C27 C28 F4 -0.3(7) . . . . ?
F3 C27 C28 C29 -179.1(4) . . . . ?
F4 C28 C29 F5 0.2(7) . . . . ?
F4 C28 C29 C24 179.9(4) . . . . ?
N1 C2 C3 N2 -0.8(4) . . . . ?
N1 C2 C3 C8 -178.3(4) . . . . ?
C1 P1 C23 C24 179.2(4) . . . . ?
C1 N1 C2 C3 1.9(5) . . . . ?
C1 N1 C2 C7 -175.0(4) . . . . ?
C1 N1 C4 C5 -122.5(4) . . . . ?
C1 N1 C4 C6 106.4(5) . . . . ?
C1 N2 C3 C2 -0.5(5) . . . . ?
C1 N2 C3 C8 177.1(4) . . . . ?
C1 N2 C9A C10 58.3(8) . . . . ?
C1 N2 C9A C11 -70.3(7) . . . . ?
C1 N2 C9B C10 105.1(18) . . . . ?
C1 N2 C9B C11 -114.8(19) . . . . ?
C2 N1 C1 P1 -179.1(3) . . . . ?
C2 N1 C1 N2 -2.2(4) . . . . ?
C2 N1 C4 C5 56.7(6) . . . . ?
C2 N1 C4 C6 -74.4(5) . . . . ?
C3 N2 C1 P1 178.6(3) . . . . ?
C3 N2 C1 N1 1.7(4) . . . . ?
C3 N2 C9A C10 -124.7(6) . . . . ?
C3 N2 C9A C11 106.7(7) . . . . ?
C3 N2 C9B C10 -88(2) . . . . ?
C3 N2 C9B C11 52(3) . . . . ?
C4 N1 C1 P1 0.2(6) . . . . ?
C4 N1 C1 N2 177.1(3) . . . . ?
C4 N1 C2 C3 -177.4(4) . . . . ?
C4 N1 C2 C7 5.7(7) . . . . ?
C7 C2 C3 N2 176.0(4) . . . . ?
C7 C2 C3 C8 -1.5(8) . . . . ?
C23 P1 C1 N1 -81.5(4) . . . . ?
C23 P1 C1 N2 102.2(4) . . . . ?
C23 C24 C25 F1 2.5(6) . . . . ?
C23 C24 C25 C26 -178.0(4) . . . . ?
C23 C24 C29 F5 -1.7(6) . . . . ?
C23 C24 C29 C28 178.6(4) . . . . ?
C24 C25 C26 F2 179.8(4) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C24 C29 F5 -179.7(4) . . . . ?
C25 C24 C29 C28 0.6(6) . . . . ?
C25 C26 C27 F3 179.5(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C27 C28 F4 -179.6(4) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 F5 178.9(4) . . . . ?
C27 C28 C29 C24 -1.3(7) . . . . ?
C29 C24 C25 F1 -179.6(4) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C9A N2 C1 P1 -4.2(6) . . . . ?
C9A N2 C1 N1 179.0(4) . . . . ?
C9A N2 C3 C2 -178.1(4) . . . . ?
C9A N2 C3 C8 -0.5(6) . . . . ?
C9B N2 C1 P1 -8.6(9) . . . . ?
C9B N2 C1 N1 174.6(9) . . . . ?
C9B N2 C3 C2 -166.7(18) . . . . ?
C9B N2 C3 C8 10.9(19) . . . . ?
F6 C32 C33 F7 0.0(7) . . . . ?
F6 C32 C33 C34 -178.3(4) . . . . ?
F7 C33 C34 F8 0.8(6) . . . . ?
F7 C33 C34 C35 -180.0(4) . . . . ?
F8 C34 C35 F9 -0.4(6) . . . . ?
F8 C34 C35 C36 -179.3(4) . . . . ?
F9 C35 C36 F10 1.0(6) . . . . ?
F9 C35 C36 C31 179.8(4) . . . . ?
N3 C12 P2A C30 -68.9(8) . . . . ?
N3 C12 P2B C30 -90.3(9) . . . . ?
N3 C16 C17 N4 -0.1(5) . . . . ?
N3 C16 C17 C19 -179.6(5) . . . . ?
N4 C12 P2A C30 117.2(6) . . . . ?
N4 C12 P2B C30 100.3(9) . . . . ?
C12 N3 C13 C14 -111.3(6) . . . . ?
C12 N3 C13 C15 106.6(6) . . . . ?
C12 N3 C16 C17 0.4(5) . . . . ?
C12 N3 C16 C18 -177.5(5) . . . . ?
C12 N4 C17 C16 -0.3(5) . . . . ?
C12 N4 C17 C19 179.2(5) . . . . ?
C12 N4 C20A C21 -116.8(7) . . . . ?
C12 N4 C20A C22 110.4(7) . . . . ?
C12 N4 C20B C21 -72.5(14) . . . . ?
C12 N4 C20B C22 60.1(16) . . . . ?
C13 N3 C12 N4 176.2(4) . . . . ?
C13 N3 C12 P2A 1.7(7) . . . . ?
C13 N3 C12 P2B 4.2(6) . . . . ?
C13 N3 C16 C17 -176.2(4) . . . . ?
C13 N3 C16 C18 5.9(7) . . . . ?
C16 N3 C12 N4 -0.7(5) . . . . ?
C16 N3 C12 P2A -175.1(4) . . . . ?
C16 N3 C12 P2B -172.7(4) . . . . ?
C16 N3 C13 C14 65.0(7) . . . . ?
C16 N3 C13 C15 -77.1(6) . . . . ?
C17 N4 C12 N3 0.6(5) . . . . ?
C17 N4 C12 P2A 176.0(4) . . . . ?
C17 N4 C12 P2B 170.8(5) . . . . ?
C17 N4 C20A C21 57.3(10) . . . . ?
C17 N4 C20A C22 -75.4(9) . . . . ?
C17 N4 C20B C21 107.3(10) . . . . ?
C17 N4 C20B C22 -120.1(10) . . . . ?
C18 C16 C17 N4 177.8(5) . . . . ?
C18 C16 C17 C19 -1.7(9) . . . . ?
C30 C31 C32 F6 -2.0(7) . . . . ?
C30 C31 C32 C33 178.1(4) . . . . ?
C30 C31 C36 F10 0.5(6) . . . . ?
C30 C31 C36 C35 -178.3(4) . . . . ?
C31 C30 P2A C12 178.2(4) . . . . ?
C31 C30 P2B C12 -176.3(5) . . . . ?
C31 C32 C33 F7 179.9(4) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C32 C31 C36 F10 179.8(4) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
C32 C33 C34 F8 179.2(4) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C34 C35 F9 -179.5(4) . . . . ?
C33 C34 C35 C36 1.5(6) . . . . ?
C34 C35 C36 F10 180.0(4) . . . . ?
C34 C35 C36 C31 -1.2(7) . . . . ?
C36 C31 C32 F6 178.7(4) . . . . ?
C36 C31 C32 C33 -1.2(7) . . . . ?
P2A C30 C31 C32 2.8(9) . . . . ?
P2A C30 C31 C36 -177.9(7) . . . . ?
C20A N4 C12 N3 176.3(4) . . . . ?
C20A N4 C12 P2A -8.3(6) . . . . ?
C20A N4 C17 C16 -174.7(6) . . . . ?
C20A N4 C17 C19 4.8(9) . . . . ?
P2B C30 C31 C32 24.6(11) . . . . ?
P2B C30 C31 C36 -156.1(10) . . . . ?
C20B N4 C12 N3 -179.6(9) . . . . ?
C20B N4 C12 P2B -9.4(13) . . . . ?
C20B N4 C17 C16 179.8(5) . . . . ?
C20B N4 C17 C19 -0.7(7) . . . . ?
O1A S1A C37A F11A 60.3(5) . . . . ?
O1A S1A C37A F12A -179.0(4) . . . . ?
O1A S1A C37A F13A -59.6(5) . . . . ?
O2A S1A C37A F11A -60.2(4) . . . . ?
O2A S1A C37A F12A 60.4(5) . . . . ?
O2A S1A C37A F13A 179.8(4) . . . . ?
O3A S1A C37A F11A -179.3(4) . . . . ?
O3A S1A C37A F12A -58.6(5) . . . . ?
O3A S1A C37A F13A 60.8(5) . . . . ?
O4A S2A C38A F14A -177.8(5) . . . . ?
O4A S2A C38A F15A -55.1(5) . . . . ?
O4A S2A C38A F16A 62.9(6) . . . . ?
O5A S2A C38A F14A 62.0(5) . . . . ?
O5A S2A C38A F15A -175.2(4) . . . . ?
O5A S2A C38A F16A -57.2(5) . . . . ?
O6A S2A C38A F14A -56.1(6) . . . . ?
O6A S2A C38A F15A 66.7(5) . . . . ?
O6A S2A C38A F16A -175.3(5) . . . . ?
O1B S1B C37B F11B -168(3) . . . . ?
O1B S1B C37B F12B -53(3) . . . . ?
O1B S1B C37B F13B 70(4) . . . . ?
O2B S1B C37B F11B 81(4) . . . . ?
O2B S1B C37B F12B -163(3) . . . . ?
O2B S1B C37B F13B -40(4) . . . . ?
O3B S1B C37B F11B -49(4) . . . . ?
O3B S1B C37B F12B 66(4) . . . . ?
O3B S1B C37B F13B -171(4) . . . . ?
O4B S2B C38B F14B 77(3) . . . . ?
O4B S2B C38B F15B -57(3) . . . . ?
O4B S2B C38B F16B -170(3) . . . . ?
O5B S2B C38B F14B -173(3) . . . . ?
O5B S2B C38B F15B 54(3) . . . . ?
O5B S2B C38B F16B -59(3) . . . . ?
O6B S2B C38B F14B -51(3) . . . . ?
O6B S2B C38B F15B 175(3) . . . . ?
O6B S2B C38B F16B 62(3) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.995
_oxdiff_exptl_absorpt_empirical_full_min 0.672
