# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jw161
_database_code_depnum_ccdc_archive 'CCDC 2480362'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 N4 P4, C4 H10 O'
_chemical_formula_sum            'C68 H92 N4 O P4'
_chemical_formula_weight         1105.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.94331(6)
_cell_length_b                   17.65986(11)
_cell_length_c                   18.49899(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.9045(5)
_cell_angle_gamma                90
_cell_volume                     3199.96(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31105
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4230
_cell_measurement_theta_min      2.5000
_cell_oxdiff_angle_alpha         89.9225(12)
_cell_oxdiff_angle_beta          99.9106(13)
_cell_oxdiff_angle_gamma         90.0846(14)
_cell_oxdiff_length_a            9.94559(18)
_cell_oxdiff_length_b            17.6590(3)
_cell_oxdiff_length_c            18.4960(2)
_cell_oxdiff_measurement_reflns_used 31105
_cell_oxdiff_volume              3199.96(9)
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -3 -9 0.0839
-1 -11 -4 0.0671
-3 8 8 0.0709
0 -11 -1 0.0596
2 10 -2 0.0601
6 1 -8 0.0429
0 -10 6 0.0566
3 -7 7 0.0652
-3 7 -7 0.0634
3 -4 8 0.0727
0 -4 11 0.0701
-4 4 -7 0.0665
-6 -1 8 0.0447
2 6 8 0.0802
4 -2 -10 0.0650
2 9 7 0.0746
-4 -9 1 0.0709
0 11 1 0.0615
-1 11 -2 0.0541
-1 -11 4 0.0572
-3 9 -3 0.0567
2 -10 4 0.0596
6 1 -7 0.0429
6 1 -3 0.0642

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.8502 -2.6866 -9.3320 -0.9916 0.1289 -0.0090
-0.6547 -10.5501 -4.2646 -0.6871 -0.7265 -0.0091
-2.7218 7.9434 7.8058 0.5587 0.5868 0.5861
0.3298 -11.3742 -1.4630 -0.4290 -0.9033 -0.0091
2.5000 10.4377 -2.4547 0.3723 0.7893 -0.4882
5.6082 1.1144 -7.5349 -0.0035 0.0097 -0.9999
0.3674 -9.5939 6.3101 0.1775 -0.9412 0.2875
2.7570 -7.3807 6.6248 0.4786 -0.8780 -0.0093
-2.7570 7.3807 -6.6248 -0.4786 0.8780 0.0093
3.1259 -4.3300 8.3325 0.7265 -0.6871 -0.0094
0.0621 -4.2883 10.9427 0.6426 -0.6047 0.4706
-4.1636 4.0464 -6.6850 -0.7104 0.6732 0.2053
-5.6112 -0.9499 7.5580 0.0100 0.0032 0.9999
2.4304 6.0016 8.2636 0.9829 0.1839 -0.0095
3.8792 -1.9301 -10.4876 -0.4583 -0.0897 -0.8842
1.6739 8.7112 6.5175 0.8780 0.4786 -0.0094
-3.8826 -9.1442 0.9642 -0.5584 -0.5868 0.5864
-0.2259 11.3931 1.3251 0.4290 0.9033 -0.0093
-1.1832 11.1029 -1.6129 0.1289 0.9916 -0.0093
-0.7255 -10.8008 3.9450 -0.1228 -0.9343 0.3347
-2.9229 9.4365 -3.1230 -0.1823 0.9709 0.1553
2.0196 -9.7269 4.3998 0.1839 -0.9829 0.0092
5.6622 0.9611 -7.4025 0.0058 -0.0082 -0.9999
6.4410 0.5798 -2.5750 0.4024 -0.1868 -0.8962

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49828
_diffrn_reflns_point_group_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.080
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  70.00   0.50    0.32    --   63.06-150.00-133.00   52
  2  ω     54.00  79.00   0.50    0.32    --   75.94-150.00-133.00   50
  3  ω     55.00  88.00   0.50    0.32    --   63.06-123.00  28.00   66
  4  ω     32.00  71.00   0.50    0.32    --   63.06 -95.00 -60.00   78
  5  ω     44.00  69.00   0.50    0.32    --   75.94-123.00  28.00   50
  6  ω     27.00  66.00   0.50    0.32    --   63.06 -95.00 120.00   78
  7  ω     54.00 114.00   0.50    0.32    --   79.75  -1.00  22.22  120
  8  ω     52.00  77.00   0.50    0.32    --   79.75  -4.00 156.16   50
  9  ω     42.00  77.00   0.50    0.32    --   79.75  -4.00 -79.03   70
 10  ω     43.00  82.00   0.50    0.32    --   79.75  -4.00-168.53   78
 11  ω     64.00  89.00   0.50    0.32    --   75.67 150.00 -88.00   50
 12  ω     62.00  87.00   0.50    0.32    --   75.94 150.00 -88.00   50
 13  ω     50.00  78.00   0.50    0.32    --   79.75  -4.00 -35.34   56
 14  ω     80.00 119.00   0.50    0.32    --   79.75  23.00   9.62   78
 15  ω     66.00  99.00   0.50    0.32    --   79.75  22.00  79.89   66
 16  ω     66.00  97.00   0.50    0.32    --   79.75  21.00 172.99   62
 17  ω     53.00  79.00   0.50    0.32    --   79.75  19.00 165.53   52
 18  ω    101.00 126.00   0.50    0.32    --   79.75  19.00 165.53   50
 19  ω     80.00 120.00   0.50    0.32    --   79.75  20.00 102.01   80
 20  ω     90.00 115.00   0.50    0.32    --   79.75  22.00-175.85   50
 21  ω     32.00 102.00   0.50    0.32    --   63.06  15.00 -90.00  140
 22  ω    -91.00 -66.00   0.50    0.32    --  -63.65 150.00 -88.00   50
 23  ω    -83.00 -57.00   0.50    0.32    --  -73.72 150.00 -88.00   52
 24  ω    -79.00 -54.00   0.50    0.32    --  -76.59 150.00 -88.00   50
 25  ω   -113.00 -78.00   0.50    0.32    --  -78.25 136.00 -36.56   70
 26  ω   -116.00 -75.00   0.50    0.32    --  -78.25 141.00 -49.11   82
 27  ω    -82.00 -56.00   0.50    0.32    --  -78.25 135.00  14.61   52
 28  ω    -71.00 -46.00   0.50    0.32    --  -78.25 129.00  11.47   50
 29  ω   -108.00 -81.00   0.50    0.32    --  -78.25 129.00  11.47   54
 30  ω   -110.00 -84.00   0.50    0.32    --  -78.25 132.00  42.38   52
 31  ω   -117.00 -74.00   0.50    0.32    --  -78.25 143.00  53.45   86
 32  ω   -106.00 -80.00   0.50    0.32    --  -78.25 128.00  89.94   52
 33  ω    -93.00 -68.00   0.50    0.32    --  -78.25 137.00 109.68   50
 34  ω   -100.00 -52.00   0.50    0.32    --  -73.72 125.00   0.00   96
 35  ω    -84.00 -46.00   0.50    0.32    --  -78.25 123.00  -1.26   76
 36  ω    -82.00 -56.00   0.50    0.32    --  -76.59 123.00 108.00   52
 37  ω    -90.00 -65.00   0.50    0.32    --  -73.72 123.00 108.00   50
 38  ω    -82.00 -57.00   0.50    0.32    --  -63.65 123.00 108.00   50
 39  ω    -77.00 -51.00   0.50    0.32    --  -78.25 116.00  74.87   52
 40  ω   -100.00 -57.00   0.50    0.32    --  -78.25 123.00   6.12   86
 41  ω    -73.00 -48.00   0.50    0.32    --  -78.25 121.00 -14.56   50
 42  ω    -89.00 -24.00   0.50    0.32    --  -63.65 125.00-150.00  130
 43  ω    -83.00 -55.00   0.50    0.32    --  -78.25 102.00-168.68   56
 44  ω    -87.00 -61.00   0.50    0.32    --  -78.25 117.00-138.72   52
 45  ω    -81.00 -56.00   0.50    0.32    --  -78.25  98.00 -16.60   50
 46  ω    -76.00 -41.00   0.50    0.32    --  -78.25  98.00 153.65   70
 47  ω    -80.00 -50.00   0.50    0.32    --  -78.25  87.00  88.44   60
 48  ω    -63.00 -38.00   0.50    0.32    --  -78.25  64.00   1.77   50
 49  ω    -67.00 -38.00   0.50    0.32    --  -78.25  63.00 -22.58   58
 50  ω    -62.00 -36.00   0.50    0.32    --  -78.25  57.00 175.02   52
 51  ω    -67.00 -41.00   0.50    0.32    --  -73.72   0.00 -30.00   52
 52  ω   -110.00 -73.00   0.50    0.32    --  -73.72   0.00 -30.00   74
 53  ω   -111.00 -86.00   0.50    0.32    --  -78.25 -87.00  99.29   50
 54  ω   -114.00 -89.00   0.50    0.32    --  -78.25 -90.00-107.75   50
 55  ω   -110.00 -85.00   0.50    0.32    --  -76.59-150.00-133.00   50
 56  ω   -102.00 -56.00   0.50    0.32    --  -63.65-150.00-133.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0878361000
_diffrn_orient_matrix_UB_12      0.0312010000
_diffrn_orient_matrix_UB_13      0.0704501000
_diffrn_orient_matrix_UB_21      -0.0455859000
_diffrn_orient_matrix_UB_22      0.0810793000
_diffrn_orient_matrix_UB_23      -0.0232279000
_diffrn_orient_matrix_UB_31      -0.1222003000
_diffrn_orient_matrix_UB_32      -0.0079609000
_diffrn_orient_matrix_UB_33      0.0405777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.635
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                10155
_reflns_number_total             10438
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.043
_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)+(0.0480P)²+0.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0790
_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
 C15-C16 \\sim C15-C16B \\sim C15-C17 \\sim C15-C17B
 with sigma of 0.02
 C15-C16 \\sim C15-C17
 with sigma of 0.02
 C16-C17 \\sim C16B-C17B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17B \\sim C17 \\sim C16B \\sim C15: within 1A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 1A
4. Others
 Sof(H15A)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C50(H50), C59(H59), C18(H18), C15(H15A), C15(H15),
 C47(H47), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C39(H39), C38(H38), C6(H6), C3(H3), C7(H7), C23(H23),
 C13(H13), C12(H12), C25(H25), C4(H4), C11(H11), C45(H45), C24(H24), C44(H44),
 C43(H43), C55(H55), C56(H56), C57(H57)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C60(H60A,H60B,H60C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C8(H8A,
 H8B,H8C), C63(H63A,H63B,H63C), C48(H48A,H48B,H48C), C64(H64A,H64B,H64C),
 C51(H51A,H51B,H51C), C19(H19A,H19B,H19C), C61(H61A,H61B,H61C), C49(H49A,H49B,
 H49C), C16(H16A,H16B,H16C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C66(H66A,
 H66B,H66C), C17(H17A,H17B,H17C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F)
;
_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 0.32165(6) 0.78492(3) 0.57614(3) 0.02326(12) Uani 1 1 d . . . . .
P2 P 0.48686(6) 0.69860(3) 0.60525(3) 0.02533(13) Uani 1 1 d . . . . .
P3 P 0.42079(6) 0.68045(3) 0.48589(3) 0.02408(13) Uani 1 1 d . . . . .
P4 P 0.51075(6) 0.79084(3) 0.52795(3) 0.02668(13) Uani 1 1 d . . . . .
N3 N 0.5530(2) 0.62615(11) 0.45999(10) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.3491(2) 0.84143(11) 0.65563(10) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.3016(2) 0.93420(11) 0.57149(10) 0.0224(4) Uani 1 1 d . . . . .
N4 N 0.4938(2) 0.69398(11) 0.35583(11) 0.0243(4) Uani 1 1 d . . . . .
C37 C 0.7124(3) 0.45165(13) 0.27035(12) 0.0255(5) Uani 1 1 d . . . . .
C35 C 0.5539(3) 0.50021(13) 0.34476(13) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.480081 0.491369 0.370123 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5540(2) 0.63463(12) 0.38491(12) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.6036(3) 0.44125(14) 0.30664(14) 0.0289(5) Uani 1 1 d . . . . .
H36 H 0.561565 0.392858 0.305626 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6121(2) 0.57190(12) 0.34581(12) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.7176(3) 0.58351(13) 0.30667(13) 0.0265(5) Uani 1 1 d . . . . .
H39 H 0.755127 0.632759 0.304462 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2904(2) 0.96844(12) 0.70045(12) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.3154(2) 0.91752(12) 0.64021(12) 0.0207(4) Uani 1 1 d . . . . .
C38 C 0.7687(3) 0.52394(14) 0.27078(13) 0.0287(5) Uani 1 1 d . . . . .
H38 H 0.843439 0.532559 0.246027 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1868(3) 0.99303(14) 0.80716(13) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.136448 0.974939 0.842849 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2288(3) 1.06847(14) 0.80923(13) 0.0276(5) Uani 1 1 d . . . . .
C3 C 0.3297(2) 1.04478(13) 0.70104(13) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.377399 1.063232 0.664335 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5454(2) 0.83497(13) 0.75679(13) 0.0240(5) Uani 1 1 d . . . . .
C7 C 0.2176(3) 0.94408(13) 0.75371(13) 0.0250(5) Uani 1 1 d . . . . .
H7 H 0.188275 0.892875 0.753562 0.030 Uiso 1 1 calc R U . . .
C53 C 0.6573(3) 0.58246(13) 0.50605(12) 0.0254(5) Uani 1 1 d . . . . .
C54 C 0.7936(3) 0.60817(14) 0.51764(13) 0.0284(5) Uani 1 1 d . . . . .
C9 C 0.2531(2) 1.00447(13) 0.53997(12) 0.0219(5) Uani 1 1 d . . . . .
C23 C 0.6027(3) 0.80721(14) 0.82609(14) 0.0284(5) Uani 1 1 d . . . . .
H23 H 0.692685 0.822028 0.847377 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6323(3) 0.88564(14) 0.71652(14) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.579586 0.896635 0.666553 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2973(3) 1.11427(14) 0.47024(13) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.357962 1.143637 0.447238 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1174(2) 1.02793(13) 0.53725(13) 0.0249(5) Uani 1 1 d . . . . .
C26 C 0.3380(2) 0.76295(12) 0.76433(12) 0.0228(5) Uani 1 1 d . . . . .
O1 O 0.9964(3) 0.36756(18) 0.48147(17) 0.0790(10) Uani 1 1 d . . . . .
C27 C 0.1951(3) 0.73449(13) 0.73346(13) 0.0265(5) Uani 1 1 d . . . . .
H27 H 0.159735 0.764435 0.688305 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1654(3) 1.13966(14) 0.46945(13) 0.0293(5) Uani 1 1 d . . . . .
H12 H 0.136227 1.186554 0.446905 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4004(3) 0.73661(13) 0.83327(13) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.352069 0.702806 0.859480 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2994(3) 1.09357(13) 0.75498(13) 0.0269(5) Uani 1 1 d . . . . .
H4 H 0.327380 1.145001 0.754834 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5575(3) 0.75282(14) 0.24772(14) 0.0289(5) Uani 1 1 d . . . . .
C20 C -0.0984(3) 0.95348(17) 0.50933(17) 0.0384(6) Uani 1 1 d . . . . .
H20A H -0.141570 0.996234 0.480483 0.058 Uiso 1 1 calc R U . . .
H20B H -0.167283 0.925952 0.530991 0.058 Uiso 1 1 calc R U . . .
H20C H -0.057523 0.919366 0.477368 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0766(3) 1.09614(14) 0.50179(14) 0.0289(5) Uani 1 1 d . . . . .
H11 H -0.014643 1.113047 0.499872 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5233(3) 0.77063(15) 0.17371(15) 0.0342(6) Uani 1 1 d . . . . .
H45 H 0.584209 0.800521 0.151340 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4670(3) 0.70681(13) 0.27897(13) 0.0254(5) Uani 1 1 d . . . . .
C28 C 0.1990(3) 0.65052(15) 0.71147(16) 0.0346(6) Uani 1 1 d . . . . .
H28A H 0.257724 0.644574 0.674397 0.052 Uiso 1 1 calc R U . . .
H28B H 0.106412 0.633394 0.691244 0.052 Uiso 1 1 calc R U . . .
H28C H 0.235324 0.620166 0.754789 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5315(3) 0.75887(14) 0.86413(13) 0.0297(5) Uani 1 1 d . . . . .
H24 H 0.571952 0.740861 0.911258 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2415(3) 0.63474(15) 0.27144(14) 0.0336(6) Uani 1 1 d . . . . .
H50 H 0.281478 0.625519 0.324089 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4697(4) 0.40050(15) 0.50036(16) 0.0414(7) Uani 1 1 d . . . . .
H60A H 0.509619 0.396480 0.455633 0.062 Uiso 1 1 calc R U . . .
H60B H 0.373882 0.384589 0.489875 0.062 Uiso 1 1 calc R U . . .
H60C H 0.520128 0.367818 0.538484 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4782(3) 0.48336(14) 0.52727(14) 0.0326(6) Uani 1 1 d . . . . .
H59 H 0.419256 0.515047 0.489693 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4113(2) 0.81331(12) 0.72685(12) 0.0213(4) Uani 1 1 d . . . . .
C44 C 0.4024(3) 0.74576(15) 0.13179(14) 0.0370(6) Uani 1 1 d . . . . .
H44 H 0.380474 0.759090 0.081384 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0130(3) 0.98302(15) 0.57059(15) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.060524 0.938286 0.596538 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3423(3) 1.04639(14) 0.50419(12) 0.0253(5) Uani 1 1 d . . . . .
C31 C 0.7653(3) 0.84581(16) 0.70765(17) 0.0356(6) Uani 1 1 d . . . . .
H31A H 0.813431 0.876161 0.675820 0.053 Uiso 1 1 calc R U . . .
H31B H 0.744375 0.795799 0.685602 0.053 Uiso 1 1 calc R U . . .
H31C H 0.823127 0.839976 0.755863 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3138(3) 0.70156(15) 0.16343(14) 0.0337(6) Uani 1 1 d . . . . .
H43 H 0.230848 0.684950 0.134392 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6642(3) 0.96095(14) 0.75702(16) 0.0338(6) Uani 1 1 d . . . . .
H32A H 0.722985 0.951645 0.804402 0.051 Uiso 1 1 calc R U . . .
H32B H 0.578953 0.984655 0.765113 0.051 Uiso 1 1 calc R U . . .
H32C H 0.711186 0.994691 0.727441 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0953(3) 0.74436(15) 0.78740(15) 0.0324(6) Uani 1 1 d . . . . .
H29A H 0.123382 0.711818 0.830248 0.049 Uiso 1 1 calc R U . . .
H29B H 0.003145 0.730218 0.763255 0.049 Uiso 1 1 calc R U . . .
H29C H 0.095545 0.797343 0.803166 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6227(3) 0.51370(14) 0.53674(13) 0.0291(5) Uani 1 1 d . . . . .
C15 C 0.4878(3) 1.01953(16) 0.50423(14) 0.0329(6) Uani 1 1 d D . . . .
H15A H 0.504721 0.972500 0.534550 0.039 Uiso 0.562(19) 1 calc R U P A 2
H15 H 0.482427 0.963682 0.512216 0.039 Uiso 0.438(19) 1 calc R U P A 1
C42 C 0.3437(3) 0.68074(14) 0.23738(14) 0.0285(5) Uani 1 1 d . . . . .
C40 C 0.7699(3) 0.38764(15) 0.23149(15) 0.0330(6) Uani 1 1 d . . . . .
H40A H 0.743880 0.339232 0.251034 0.050 Uiso 1 1 calc R U . . .
H40B H 0.869604 0.391666 0.239275 0.050 Uiso 1 1 calc R U . . .
H40C H 0.733521 0.390323 0.178837 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2003(3) 1.12103(16) 0.86907(15) 0.0393(7) Uani 1 1 d . . . . .
H8A H 0.103224 1.134547 0.860362 0.059 Uiso 1 1 calc R U . . .
H8B H 0.255418 1.167012 0.869027 0.059 Uiso 1 1 calc R U . . .
H8C H 0.223601 1.095673 0.916702 0.059 Uiso 1 1 calc R U . . .
C55 C 0.8939(3) 0.56237(16) 0.55748(15) 0.0361(6) Uani 1 1 d . . . . .
H55 H 0.986504 0.578205 0.564350 0.043 Uiso 1 1 calc R U . . .
C63 C 0.8794(3) 0.73717(17) 0.55717(17) 0.0405(7) Uani 1 1 d . . . . .
H63A H 0.804355 0.741666 0.585030 0.061 Uiso 1 1 calc R U . . .
H63B H 0.901468 0.787316 0.539781 0.061 Uiso 1 1 calc R U . . .
H63C H 0.959816 0.716088 0.588832 0.061 Uiso 1 1 calc R U . . .
C48 C 0.6469(3) 0.85103(15) 0.34207(16) 0.0369(6) Uani 1 1 d . . . . .
H48A H 0.728328 0.868061 0.375743 0.055 Uiso 1 1 calc R U . . .
H48B H 0.577671 0.834160 0.370352 0.055 Uiso 1 1 calc R U . . .
H48C H 0.610416 0.892959 0.309878 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6850(3) 0.78510(15) 0.29547(16) 0.0333(6) Uani 1 1 d . . . . .
H47 H 0.724460 0.744176 0.330086 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9535(3) 0.6788(2) 0.44717(18) 0.0482(8) Uani 1 1 d . . . . .
H64A H 1.037035 0.662882 0.479791 0.072 Uiso 1 1 calc R U . . .
H64B H 0.968337 0.728356 0.425963 0.072 Uiso 1 1 calc R U . . .
H64C H 0.930117 0.641607 0.407725 0.072 Uiso 1 1 calc R U . . .
C51 C 0.2127(3) 0.55792(17) 0.23409(18) 0.0427(7) Uani 1 1 d . . . . .
H51A H 0.172360 0.565500 0.182418 0.064 Uiso 1 1 calc R U . . .
H51B H 0.148914 0.529377 0.258612 0.064 Uiso 1 1 calc R U . . .
H51C H 0.298203 0.529574 0.237268 0.064 Uiso 1 1 calc R U . . .
C19 C -0.0456(3) 1.03024(16) 0.62700(15) 0.0349(6) Uani 1 1 d . . . . .
H19A H 0.028523 1.046155 0.666041 0.052 Uiso 1 1 calc R U . . .
H19B H -0.111567 0.999813 0.648146 0.052 Uiso 1 1 calc R U . . .
H19C H -0.091295 1.075061 0.603027 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4217(4) 0.48833(17) 0.59929(17) 0.0442(7) Uani 1 1 d . . . . .
H61A H 0.325159 0.473843 0.590374 0.066 Uiso 1 1 calc R U . . .
H61B H 0.430943 0.540343 0.617939 0.066 Uiso 1 1 calc R U . . .
H61C H 0.473057 0.453970 0.635532 0.066 Uiso 1 1 calc R U . . .
C62 C 0.8362(3) 0.68455(16) 0.49112(15) 0.0328(6) Uani 1 1 d . . . . .
H62 H 0.755549 0.707580 0.458837 0.039 Uiso 1 1 calc R U . . .
C49 C 0.7956(3) 0.8092(2) 0.2527(2) 0.0504(8) Uani 1 1 d . . . . .
H49A H 0.761638 0.850916 0.219585 0.076 Uiso 1 1 calc R U . . .
H49B H 0.819992 0.766279 0.224011 0.076 Uiso 1 1 calc R U . . .
H49C H 0.876373 0.826024 0.287013 0.076 Uiso 1 1 calc R U . . .
C56 C 0.8617(3) 0.49469(17) 0.58710(15) 0.0408(7) Uani 1 1 d . . . . .
H56 H 0.931637 0.464035 0.613770 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7269(3) 0.47142(15) 0.57790(14) 0.0375(6) Uani 1 1 d . . . . .
H57 H 0.704942 0.425600 0.600144 0.045 Uiso 1 1 calc R U . . .
C16 C 0.530(2) 1.0254(10) 0.4290(7) 0.035(3) Uani 0.438(19) 1 d D U P A 1
H16A H 0.549275 1.078431 0.418874 0.053 Uiso 0.438(19) 1 calc R U P A 1
H16B H 0.455910 1.006733 0.391399 0.053 Uiso 0.438(19) 1 calc R U P A 1
H16C H 0.612172 0.994887 0.428431 0.053 Uiso 0.438(19) 1 calc R U P A 1
C52 C 0.1075(4) 0.6773(2) 0.2690(3) 0.0606(10) Uani 1 1 d . . . . .
H52A H 0.124641 0.724704 0.296618 0.091 Uiso 1 1 calc R U . . .
H52B H 0.043850 0.645963 0.291029 0.091 Uiso 1 1 calc R U . . .
H52C H 0.067814 0.688572 0.217957 0.091 Uiso 1 1 calc R U . . .
C68 C 0.8994(7) 0.2748(3) 0.5514(5) 0.114(2) Uani 1 1 d . . . . .
H68A H 0.823739 0.238924 0.549835 0.171 Uiso 1 1 calc R U . . .
H68B H 0.899591 0.310067 0.592318 0.171 Uiso 1 1 calc R U . . .
H68C H 0.985986 0.247032 0.558234 0.171 Uiso 1 1 calc R U . . .
C65 C 0.9765(5) 0.4223(3) 0.4237(2) 0.093(2) Uani 1 1 d . . . . .
H65A H 0.898319 0.455361 0.428991 0.111 Uiso 1 1 calc R U . . .
H65B H 0.955005 0.396185 0.375760 0.111 Uiso 1 1 calc R U . . .
C67 C 0.8823(5) 0.3181(4) 0.4809(4) 0.108(2) Uani 1 1 d . . . . .
H67A H 0.876000 0.282492 0.439088 0.129 Uiso 1 1 calc R U . . .
H67B H 0.796970 0.348063 0.474794 0.129 Uiso 1 1 calc R U . . .
C66 C 1.1014(6) 0.4690(4) 0.4261(3) 0.107(2) Uani 1 1 d . . . . .
H66A H 1.083282 0.509795 0.389786 0.160 Uiso 1 1 calc R U . . .
H66B H 1.175905 0.437198 0.414948 0.160 Uiso 1 1 calc R U . . .
H66C H 1.127427 0.490969 0.475197 0.160 Uiso 1 1 calc R U . . .
C17 C 0.5867(11) 1.0436(12) 0.5633(6) 0.064(4) Uani 0.438(19) 1 d D U P A 1
H17A H 0.674683 1.020264 0.559639 0.096 Uiso 0.438(19) 1 calc R U P A 1
H17B H 0.559045 1.028563 0.609545 0.096 Uiso 0.438(19) 1 calc R U P A 1
H17C H 0.595339 1.098854 0.561795 0.096 Uiso 0.438(19) 1 calc R U P A 1
C16B C 0.5890(9) 1.0838(7) 0.5400(8) 0.069(3) Uani 0.562(19) 1 d D U P A 2
H16D H 0.683097 1.065134 0.546236 0.104 Uiso 0.562(19) 1 calc R U P A 2
H16E H 0.567150 1.097584 0.588005 0.104 Uiso 0.562(19) 1 calc R U P A 2
H16F H 0.579274 1.128352 0.508009 0.104 Uiso 0.562(19) 1 calc R U P A 2
C17B C 0.515(2) 1.0039(10) 0.4301(7) 0.058(4) Uani 0.562(19) 1 d D U P A 2
H17D H 0.490706 1.048311 0.398876 0.087 Uiso 0.562(19) 1 calc R U P A 2
H17E H 0.460686 0.960338 0.409449 0.087 Uiso 0.562(19) 1 calc R U P A 2
H17F H 0.612365 0.992616 0.432648 0.087 Uiso 0.562(19) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2377(8) . ?
P1 P4 2.2176(9) . ?
P1 N1 1.7592(19) . ?
P2 P3 2.2159(8) . ?
P2 P4 2.2072(9) . ?
P3 P4 2.2287(8) . ?
P3 N3 1.759(2) . ?
N3 C33 1.399(3) . ?
N3 C53 1.447(3) . ?
N1 C1 1.402(3) . ?
N1 C21 1.444(3) . ?
N2 C1 1.289(3) . ?
N2 C9 1.420(3) . ?
N4 C33 1.279(3) . ?
N4 C41 1.419(3) . ?
C37 C36 1.380(4) . ?
C37 C38 1.393(3) . ?
C37 C40 1.504(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C35 C34 1.391(3) . ?
C33 C34 1.493(3) . ?
C36 H36 0.9500 . ?
C34 C39 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(3) . ?
C2 C1 1.486(3) . ?
C2 C3 1.403(3) . ?
C2 C7 1.387(3) . ?
C38 H38 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.395(4) . ?
C6 C7 1.387(3) . ?
C5 C4 1.392(4) . ?
C5 C8 1.509(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C22 C23 1.399(3) . ?
C22 C30 1.524(3) . ?
C22 C21 1.407(3) . ?
C7 H7 0.9500 . ?
C53 C54 1.410(4) . ?
C53 C58 1.408(3) . ?
C54 C55 1.392(4) . ?
C54 C62 1.520(4) . ?
C9 C10 1.404(3) . ?
C9 C14 1.406(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.531(4) . ?
C30 C32 1.533(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(4) . ?
C13 C14 1.391(3) . ?
C10 C11 1.398(3) . ?
C10 C18 1.519(4) . ?
C26 C27 1.523(3) . ?
C26 C25 1.398(3) . ?
C26 C21 1.406(3) . ?
O1 C65 1.429(6) . ?
O1 C67 1.430(7) . ?
C27 H27 1.0000 . ?
C27 C28 1.540(3) . ?
C27 C29 1.533(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(4) . ?
C4 H4 0.9500 . ?
C46 C45 1.389(4) . ?
C46 C41 1.408(4) . ?
C46 C47 1.526(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.533(4) . ?
C11 H11 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.386(4) . ?
C41 C42 1.408(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24 0.9500 . ?
C50 H50 1.0000 . ?
C50 C42 1.520(4) . ?
C50 C51 1.527(4) . ?
C50 C52 1.523(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.543(3) . ?
C59 H59 1.0000 . ?
C59 C58 1.515(4) . ?
C59 C61 1.535(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.527(4) . ?
C14 C15 1.522(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.398(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C58 C57 1.392(4) . ?
C15 H15A 1.0000 . ?
C15 H15 1.0000 . ?
C15 C16 1.525(11) . ?
C15 C17 1.404(10) . ?
C15 C16B 1.584(8) . ?
C15 C17B 1.469(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.376(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.536(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.534(4) . ?
C47 H47 1.0000 . ?
C47 C49 1.522(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C62 1.536(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C57 H57 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.497(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.486(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 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
P4 P1 P2 59.39(3) . . ?
N1 P1 P2 100.57(7) . . ?
N1 P1 P4 106.80(7) . . ?
P3 P2 P1 77.25(3) . . ?
P4 P2 P1 59.85(3) . . ?
P4 P2 P3 60.51(3) . . ?
P2 P3 P4 59.55(3) . . ?
N3 P3 P2 104.06(7) . . ?
N3 P3 P4 107.34(7) . . ?
P1 P4 P3 77.40(3) . . ?
P2 P4 P1 60.76(3) . . ?
P2 P4 P3 59.94(3) . . ?
C33 N3 P3 110.21(15) . . ?
C33 N3 C53 121.00(19) . . ?
C53 N3 P3 128.61(16) . . ?
C1 N1 P1 112.11(14) . . ?
C1 N1 C21 124.41(18) . . ?
C21 N1 P1 123.24(15) . . ?
C1 N2 C9 125.2(2) . . ?
C33 N4 C41 123.1(2) . . ?
C36 C37 C38 117.8(2) . . ?
C36 C37 C40 121.8(2) . . ?
C38 C37 C40 120.4(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
N3 C33 C34 118.11(19) . . ?
N4 C33 N3 115.0(2) . . ?
N4 C33 C34 126.6(2) . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C35 C34 C33 119.2(2) . . ?
C39 C34 C35 118.5(2) . . ?
C39 C34 C33 122.2(2) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 118.1(2) . . ?
N1 C1 C2 119.49(19) . . ?
N2 C1 N1 113.63(19) . . ?
N2 C1 C2 126.7(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C6 C5 C8 121.0(2) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C8 121.0(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C23 C22 C30 118.5(2) . . ?
C23 C22 C21 118.3(2) . . ?
C21 C22 C30 123.1(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C54 C53 N3 119.4(2) . . ?
C58 C53 N3 119.8(2) . . ?
C58 C53 C54 120.8(2) . . ?
C53 C54 C62 123.4(2) . . ?
C55 C54 C53 118.4(3) . . ?
C55 C54 C62 118.2(2) . . ?
C10 C9 N2 121.9(2) . . ?
C10 C9 C14 120.6(2) . . ?
C14 C9 N2 117.2(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C30 H30 108.4 . . ?
C22 C30 C31 110.8(2) . . ?
C22 C30 C32 111.0(2) . . ?
C31 C30 H30 108.4 . . ?
C32 C30 H30 108.4 . . ?
C32 C30 C31 109.9(2) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C9 C10 C18 123.4(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C18 118.5(2) . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 C21 118.3(2) . . ?
C21 C26 C27 123.6(2) . . ?
C65 O1 C67 113.5(4) . . ?
C26 C27 H27 108.0 . . ?
C26 C27 C28 110.6(2) . . ?
C26 C27 C29 112.6(2) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 109.3(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C45 C46 C41 118.1(2) . . ?
C45 C46 C47 121.6(2) . . ?
C41 C46 C47 120.3(2) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C41 N4 118.7(2) . . ?
C46 C41 C42 121.5(2) . . ?
C42 C41 N4 119.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C42 C50 H50 108.0 . . ?
C42 C50 C51 112.0(2) . . ?
C42 C50 C52 111.6(2) . . ?
C51 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
C52 C50 C51 109.3(3) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C60 C59 H59 108.3 . . ?
C58 C59 C60 111.8(2) . . ?
C58 C59 H59 108.3 . . ?
C58 C59 C61 111.1(2) . . ?
C61 C59 C60 109.0(2) . . ?
C61 C59 H59 108.3 . . ?
C22 C21 N1 119.6(2) . . ?
C26 C21 N1 119.4(2) . . ?
C26 C21 C22 121.0(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C43 C44 H44 120.1 . . ?
C10 C18 C20 109.6(2) . . ?
C10 C18 H18 107.9 . . ?
C10 C18 C19 111.1(2) . . ?
C20 C18 H18 107.9 . . ?
C19 C18 C20 112.3(2) . . ?
C19 C18 H18 107.9 . . ?
C9 C14 C15 120.8(2) . . ?
C13 C14 C9 119.1(2) . . ?
C13 C14 C15 120.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C43 H43 119.3 . . ?
C44 C43 C42 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C53 C58 C59 123.5(2) . . ?
C57 C58 C53 118.2(3) . . ?
C57 C58 C59 118.4(2) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15 103.4 . . ?
C14 C15 C16 112.9(9) . . ?
C14 C15 C16B 108.2(4) . . ?
C16 C15 H15 103.4 . . ?
C17 C15 C14 116.4(5) . . ?
C17 C15 H15 103.4 . . ?
C17 C15 C16 115.0(10) . . ?
C16B C15 H15A 109.1 . . ?
C17B C15 C14 112.7(8) . . ?
C17B C15 H15A 109.1 . . ?
C17B C15 C16B 108.6(7) . . ?
C41 C42 C50 122.0(2) . . ?
C43 C42 C41 117.9(2) . . ?
C43 C42 C50 120.1(2) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C46 C47 C48 110.4(2) . . ?
C46 C47 H47 107.2 . . ?
C48 C47 H47 107.2 . . ?
C49 C47 C46 114.0(3) . . ?
C49 C47 C48 110.5(2) . . ?
C49 C47 H47 107.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 C63 109.6(2) . . ?
C54 C62 C64 113.0(2) . . ?
C54 C62 H62 108.3 . . ?
C63 C62 H62 108.3 . . ?
C64 C62 C63 109.1(2) . . ?
C64 C62 H62 108.3 . . ?
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 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(2) . . ?
C57 C56 H56 120.1 . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.4(3) . . ?
C56 C57 H57 119.3 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
O1 C65 H65A 109.6 . . ?
O1 C65 H65B 109.6 . . ?
O1 C65 C66 110.2(4) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
O1 C67 C68 109.5(4) . . ?
O1 C67 H67A 109.8 . . ?
O1 C67 H67B 109.8 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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 N1 C1 N2 -14.9(3) . . . . ?
P1 N1 C1 C2 161.14(17) . . . . ?
P1 N1 C21 C22 107.0(2) . . . . ?
P1 N1 C21 C26 -71.2(3) . . . . ?
P2 P1 N1 C1 148.01(15) . . . . ?
P2 P1 N1 C21 -26.49(19) . . . . ?
P2 P3 N3 C33 -157.08(14) . . . . ?
P2 P3 N3 C53 18.0(2) . . . . ?
P3 N3 C33 N4 20.6(3) . . . . ?
P3 N3 C33 C34 -153.93(17) . . . . ?
P3 N3 C53 C54 -108.9(2) . . . . ?
P3 N3 C53 C58 73.2(3) . . . . ?
P4 P1 N1 C1 87.00(16) . . . . ?
P4 P1 N1 C21 -87.49(19) . . . . ?
P4 P3 N3 C33 -95.06(15) . . . . ?
P4 P3 N3 C53 80.0(2) . . . . ?
N3 C33 C34 C35 59.8(3) . . . . ?
N3 C33 C34 C39 -124.0(2) . . . . ?
N3 C53 C54 C55 -175.2(2) . . . . ?
N3 C53 C54 C62 7.0(3) . . . . ?
N3 C53 C58 C59 -3.0(3) . . . . ?
N3 C53 C58 C57 177.0(2) . . . . ?
N2 C9 C10 C11 -176.7(2) . . . . ?
N2 C9 C10 C18 3.1(3) . . . . ?
N2 C9 C14 C13 177.7(2) . . . . ?
N2 C9 C14 C15 -4.1(3) . . . . ?
N4 C33 C34 C35 -114.0(3) . . . . ?
N4 C33 C34 C39 62.1(3) . . . . ?
N4 C41 C42 C50 -3.9(3) . . . . ?
N4 C41 C42 C43 173.0(2) . . . . ?
C35 C34 C39 C38 -3.5(3) . . . . ?
C33 N3 C53 C54 65.7(3) . . . . ?
C33 N3 C53 C58 -112.2(3) . . . . ?
C33 N4 C41 C46 -97.6(3) . . . . ?
C33 N4 C41 C42 89.6(3) . . . . ?
C33 C34 C39 C38 -179.7(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C35 C34 C33 178.0(2) . . . . ?
C36 C35 C34 C39 1.6(3) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C34 C39 C38 C37 2.7(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C1 N1 C21 C22 -66.8(3) . . . . ?
C1 N1 C21 C26 115.0(2) . . . . ?
C1 N2 C9 C10 -67.7(3) . . . . ?
C1 N2 C9 C14 119.0(3) . . . . ?
C1 C2 C3 C4 176.3(2) . . . . ?
C1 C2 C7 C6 -175.8(2) . . . . ?
C38 C37 C36 C35 -2.2(4) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C3 C2 C1 N1 144.8(2) . . . . ?
C3 C2 C1 N2 -39.8(3) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C7 C2 C1 N1 -40.9(3) . . . . ?
C7 C2 C1 N2 134.5(3) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C7 C6 C5 C4 1.6(4) . . . . ?
C7 C6 C5 C8 -177.6(2) . . . . ?
C53 N3 C33 N4 -154.9(2) . . . . ?
C53 N3 C33 C34 30.5(3) . . . . ?
C53 C54 C55 C56 -2.0(4) . . . . ?
C53 C54 C62 C63 109.4(3) . . . . ?
C53 C54 C62 C64 -128.7(3) . . . . ?
C53 C58 C57 C56 -1.8(4) . . . . ?
C54 C53 C58 C59 179.2(2) . . . . ?
C54 C53 C58 C57 -0.9(3) . . . . ?
C54 C55 C56 C57 -0.5(4) . . . . ?
C9 N2 C1 N1 172.5(2) . . . . ?
C9 N2 C1 C2 -3.1(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C18 C20 -113.1(3) . . . . ?
C9 C10 C18 C19 122.2(2) . . . . ?
C9 C14 C15 C16 135.2(7) . . . . ?
C9 C14 C15 C17 -88.5(10) . . . . ?
C9 C14 C15 C16B -121.6(7) . . . . ?
C9 C14 C15 C17B 118.3(8) . . . . ?
C23 C22 C30 C31 56.3(3) . . . . ?
C23 C22 C30 C32 -66.1(3) . . . . ?
C23 C22 C21 N1 179.6(2) . . . . ?
C23 C22 C21 C26 -2.2(3) . . . . ?
C30 C22 C23 C24 -177.5(2) . . . . ?
C30 C22 C21 N1 -1.9(3) . . . . ?
C30 C22 C21 C26 176.3(2) . . . . ?
C13 C12 C11 C10 1.8(4) . . . . ?
C13 C14 C15 C16 -46.6(7) . . . . ?
C13 C14 C15 C17 89.7(10) . . . . ?
C13 C14 C15 C16B 56.6(7) . . . . ?
C13 C14 C15 C17B -63.5(8) . . . . ?
C10 C9 C14 C13 4.4(3) . . . . ?
C10 C9 C14 C15 -177.4(2) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C27 C26 C25 C24 178.7(2) . . . . ?
C27 C26 C21 N1 1.1(3) . . . . ?
C27 C26 C21 C22 -177.1(2) . . . . ?
C12 C13 C14 C9 -1.9(4) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C25 C26 C27 C28 -70.7(3) . . . . ?
C25 C26 C27 C29 51.9(3) . . . . ?
C25 C26 C21 N1 -179.9(2) . . . . ?
C25 C26 C21 C22 1.9(3) . . . . ?
C46 C45 C44 C43 -0.8(4) . . . . ?
C46 C41 C42 C50 -176.5(2) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
C11 C10 C18 C20 66.7(3) . . . . ?
C11 C10 C18 C19 -57.9(3) . . . . ?
C45 C46 C41 N4 -174.1(2) . . . . ?
C45 C46 C41 C42 -1.5(4) . . . . ?
C45 C46 C47 C48 101.4(3) . . . . ?
C45 C46 C47 C49 -23.6(4) . . . . ?
C45 C44 C43 C42 -0.3(4) . . . . ?
C41 N4 C33 N3 -170.6(2) . . . . ?
C41 N4 C33 C34 3.4(4) . . . . ?
C41 C46 C45 C44 1.6(4) . . . . ?
C41 C46 C47 C48 -75.3(3) . . . . ?
C41 C46 C47 C49 159.6(2) . . . . ?
C60 C59 C58 C53 128.9(2) . . . . ?
C60 C59 C58 C57 -51.0(3) . . . . ?
C59 C58 C57 C56 178.2(2) . . . . ?
C21 N1 C1 N2 159.6(2) . . . . ?
C21 N1 C1 C2 -24.4(3) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C21 C22 C30 C31 -122.2(2) . . . . ?
C21 C22 C30 C32 115.4(2) . . . . ?
C21 C26 C27 C28 108.3(3) . . . . ?
C21 C26 C27 C29 -129.0(2) . . . . ?
C21 C26 C25 C24 -0.4(4) . . . . ?
C44 C43 C42 C41 0.5(4) . . . . ?
C44 C43 C42 C50 177.5(2) . . . . ?
C18 C10 C11 C12 -179.3(2) . . . . ?
C14 C9 C10 C11 -3.7(3) . . . . ?
C14 C9 C10 C18 176.2(2) . . . . ?
C14 C13 C12 C11 -1.2(4) . . . . ?
C58 C53 C54 C55 2.7(3) . . . . ?
C58 C53 C54 C62 -175.1(2) . . . . ?
C40 C37 C36 C35 177.7(2) . . . . ?
C40 C37 C38 C39 -179.6(2) . . . . ?
C8 C5 C4 C3 178.0(2) . . . . ?
C55 C54 C62 C63 -68.5(3) . . . . ?
C55 C54 C62 C64 53.4(3) . . . . ?
C55 C56 C57 C58 2.5(4) . . . . ?
C47 C46 C45 C44 -175.2(2) . . . . ?
C47 C46 C41 N4 2.7(3) . . . . ?
C47 C46 C41 C42 175.4(2) . . . . ?
C51 C50 C42 C41 -122.1(3) . . . . ?
C51 C50 C42 C43 61.1(3) . . . . ?
C61 C59 C58 C53 -109.0(3) . . . . ?
C61 C59 C58 C57 71.1(3) . . . . ?
C62 C54 C55 C56 175.9(2) . . . . ?
C52 C50 C42 C41 115.1(3) . . . . ?
C52 C50 C42 C43 -61.8(3) . . . . ?
C65 O1 C67 C68 -167.7(4) . . . . ?
C67 O1 C65 C66 -177.5(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 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_exp_6143_auto
_database_code_depnum_ccdc_archive 'CCDC 2480368'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H51 N2 P Se2'
_chemical_formula_sum            'C44 H51 N2 P Se2'
_chemical_formula_weight         796.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8450(2)
_cell_length_b                   10.4186(3)
_cell_length_c                   21.0183(5)
_cell_angle_alpha                82.912(2)
_cell_angle_beta                 80.297(2)
_cell_angle_gamma                71.160(2)
_cell_volume                     2005.68(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12755
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.0720
_cell_measurement_theta_min      4.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.503
_diffrn_reflns_theta_min         4.280
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  82.00   0.50    0.85    --   62.91-150.00 161.00   52
  2  ω     34.00  60.00   0.50    0.85    --   62.91-123.00 -35.00   52
  3  ω    -91.00 -66.00   0.50    0.85    --  -63.77 150.00-153.00   50
  4  ω    -73.00 -48.00   0.50    0.85    --  -63.77 123.00  44.00   50
  5  ω   -100.00 -59.00   0.50    0.85    --  -63.77-150.00 161.00   82
  6  ω    -91.00 -65.00   0.50    0.85    --  -73.68 123.00  44.00   52
  7  ω   -117.00 -92.00   0.50    0.85    --  -73.68 150.00-153.00   50
  8  ω     44.00  69.00   0.50    0.85    --   75.92-123.00 -35.00   50
  9  ω     54.00  79.00   0.50    0.85    --   75.92-150.00 161.00   50
 10  ω     62.00  87.00   0.50    0.85    --   75.92 150.00-153.00   50
 11  ω    -93.00 -68.00   0.50    0.85    --  -76.61 123.00  44.00   50
 12  ω   -110.00 -85.00   0.50    0.85    --  -76.61-150.00 161.00   50
 13  ω   -103.00 -78.00   0.50    0.85    --  -76.61 150.00-153.00   50
 14  ω     35.00  87.00   0.50    0.85    --   62.91   0.00-120.00  104
 15  ω     25.00  71.00   0.50    0.85    --   62.91 -95.00  30.00   92
 16  ω     26.00  98.00   0.50    0.85    --   62.91   0.00 120.00  144
 17  ω     29.00  66.00   0.50    0.85    --   62.91 -95.00-150.00   74
 18  ω     29.00  64.00   0.50    0.85    --   62.91 -95.00 -30.00   70
 19  ω    -61.00 -35.00   0.50    0.85    --  -63.77   0.00-120.00   52
 20  ω    -81.00 -36.00   0.50    0.85    --  -63.77 125.00   0.00   90
 21  ω    -87.00 -37.00   0.50    0.85    --  -63.77 125.00 120.00  100
 22  ω   -101.00 -71.00   0.50    0.85    --  -63.77   0.00-120.00   60
 23  ω    -66.00 -37.00   0.50    0.85    --  -73.68 125.00  90.00   58
 24  ω   -100.00 -34.00   0.50    0.85    --  -73.68 125.00-180.00  132
 25  ω     45.00  71.00   0.50    0.85    --   75.92  15.00  30.00   52
 26  ω     76.00 115.00   0.50    0.85    --   75.92  15.00  30.00   78
 27  ω    -83.00 -57.00   0.50    0.85    --  -78.25 139.00 -56.23   52
 28  ω   -115.00 -90.00   0.50    0.85    --  -78.25 139.00 -56.23   50
 29  ω    -61.00 -36.00   0.50    0.85    --  -78.25 136.00 134.87   50
 30  ω    -89.00 -63.00   0.50    0.85    --  -78.25 112.00 -37.61   52
 31  ω    -75.00 -49.00   0.50    0.85    --  -78.25 135.00  68.28   52
 32  ω   -122.00 -96.00   0.50    0.85    --  -78.25 -36.00-136.07   52
 33  ω    -89.00 -63.00   0.50    0.85    --  -78.25 119.00 173.31   52
 34  ω    -85.00 -59.00   0.50    0.85    --  -78.25 125.00 106.20   52
 35  ω   -109.00 -84.00   0.50    0.85    --  -78.25 -90.00 154.97   50
 36  ω   -126.00 -92.00   0.50    0.85    --  -78.25 -30.00  29.46   68
 37  ω   -105.00 -79.00   0.50    0.85    --  -78.25 -86.00 -62.00   52
 38  ω   -104.00 -79.00   0.50    0.85    --  -78.25 -90.00 130.95   50
 39  ω    -91.00 -60.00   0.50    0.85    --  -78.25 130.00-114.33   62
 40  ω   -102.00 -76.00   0.50    0.85    --  -78.25 130.00 131.25   52
 41  ω   -113.00 -87.00   0.50    0.85    --  -78.25 136.00 134.87   52
 42  ω    -76.00 -50.00   0.50    0.85    --  -78.25 117.00-167.46   52
 43  ω    -70.00 -38.00   0.50    0.85    --  -78.25 116.00-154.13   64
 44  ω    -89.00 -64.00   0.50    0.85    --  -78.25 115.00-120.46   50
 45  ω   -115.00 -84.00   0.50    0.85    --  -78.25 139.00-161.40   62
 46  ω    -85.00 -47.00   0.50    0.85    --  -78.25 122.00 165.88   76
 47  ω   -107.00 -82.00   0.50    0.85    --  -78.25 127.00 179.71   50
 48  ω   -103.00 -78.00   0.50    0.85    --  -78.25 134.00   8.97   50
 49  ω   -117.00 -92.00   0.50    0.85    --  -78.25 -48.00   9.36   50
 50  ω    -69.00 -43.00   0.50    0.85    --  -78.25 125.00   3.23   52
 51  ω    -79.00 -43.00   0.50    0.85    --  -78.25  96.00  17.30   72
 52  ω    -84.00 -59.00   0.50    0.85    --  -78.25 113.00 -52.84   50
 53  ω    -82.00 -56.00   0.50    0.85    --  -78.25 136.00 -91.34   52
 54  ω   -105.00 -79.00   0.50    0.85    --  -78.25 125.00   3.23   52
 55  ω   -111.00 -85.00   0.50    0.85    --  -78.25 134.00 178.48   52
 56  ω   -107.00 -82.00   0.50    0.85    --  -78.25 -82.00  29.08   50
 57  ω   -112.00 -86.00   0.50    0.85    --  -78.25 135.00  68.28   52
 58  ω    -88.00 -62.00   0.50    0.85    --  -78.25 113.00 103.59   52
 59  ω   -115.00 -56.00   0.50    0.85    --  -78.25 142.00-106.75  118
 60  ω    -70.00 -41.00   0.50    0.85    --  -78.25  72.00 176.97   58
 61  ω    -94.00 -69.00   0.50    0.85    --  -78.25 117.00-131.73   50
 62  ω    -96.00 -60.00   0.50    0.85    --  -78.25 122.00  32.86   72
 63  ω   -111.00 -86.00   0.50    0.85    --  -78.25 -69.00-152.02   50
 64  ω    -65.00 -40.00   0.50    0.85    --  -78.25  60.00-135.42   50
 65  ω    -76.00 -50.00   0.50    0.85    --  -78.25 117.00 -23.48   52
 66  ω    -68.00 -41.00   0.50    0.85    --  -78.25  62.00   5.84   54
 67  ω   -103.00 -77.00   0.50    0.85    --  -78.25 122.00 120.56   52
 68  ω   -120.00 -86.00   0.50    0.85    --  -78.25 147.00-139.74   68
 69  ω   -105.00 -80.00   0.50    0.85    --  -78.25 134.00  43.77   50
 70  ω     90.00 120.00   0.50    0.85    --   79.75  22.00-143.47   60
 71  ω     48.00  80.00   0.50    0.85    --   79.75  18.00 155.12   64
 72  ω     40.00  76.00   0.50    0.85    --   79.75  -4.00 144.02   72
 73  ω     92.00 117.00   0.50    0.85    --   79.75   1.00-170.23   50
 74  ω     64.00  89.00   0.50    0.85    --   79.75  22.00 -14.47   50
 75  ω     50.00  78.00   0.50    0.85    --   79.75   1.00-170.23   56
 76  ω     68.00  94.00   0.50    0.85    --   79.75  21.00 -83.22   52
 77  ω     80.00 113.00   0.50    0.85    --   79.75  22.00 -61.40   66
 78  ω     66.00 103.00   0.50    0.85    --   79.75  22.00  67.84   74
 79  ω     66.00  92.00   0.50    0.85    --   79.75  23.00 176.33   52
 80  ω     48.00 102.00   0.50    0.85    --   79.75-118.00 131.80  108
 81  ω     53.00  97.00   0.50    0.85    --   79.75  14.00  31.02   88
 82  ω     49.00 122.00   0.50    0.85    --   79.75  10.00 105.41  146
 83  ω     90.00 121.00   0.50    0.85    --   79.75   6.00-152.22   62
 84  ω     61.00  87.00   0.50    0.85    --   79.75   6.00-152.22   52
 85  ω     77.00 103.00   0.50    0.85    --   79.75  21.00-113.18   52
 86  ω     71.00 110.00   0.50    0.85    --   79.75  22.00  21.47   78
 87  ω     67.00 101.00   0.50    0.85    --   79.75  22.00-161.46   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063925000
_diffrn_orient_matrix_UB_12      -0.0116573000
_diffrn_orient_matrix_UB_13      0.0741581000
_diffrn_orient_matrix_UB_21      -0.0630044000
_diffrn_orient_matrix_UB_22      -0.1189354000
_diffrn_orient_matrix_UB_23      0.0050349000
_diffrn_orient_matrix_UB_31      0.1544346000
_diffrn_orient_matrix_UB_32      -0.1013055000
_diffrn_orient_matrix_UB_33      -0.0059199000
_diffrn_oxdiff_digest_hkl        
;
43e35ca1f86b90f0599a9379083c00a0005ea7
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6865
_reflns_number_total             8100
_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 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²+0.5317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1268
_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:
 C18(H18), C30(H30), C15(H15), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C40(H40), C44(H44), C41(H41), C4(H4), C7(H7), C11(H11), C6(H6),
 C43(H43), C34(H34), C42(H42), C13(H13), C38(H38), C12(H12), C25(H25), C23(H23),
  C36(H36), C35(H35), C24(H24), C37(H37)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C8(H8A,H8B,
 H8C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C32(H32A,
 H32B,H32C), C17(H17A,H17B,H17C)
;
_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
Se2 Se 0.21910(3) 0.02286(3) 0.66567(2) 0.02931(10) Uani 1 1 d . . . . .
Se1 Se 0.04227(3) 0.37089(3) 0.67285(2) 0.03319(10) Uani 1 1 d . . . . .
P1 P 0.26997(7) 0.22258(7) 0.65764(3) 0.02659(15) Uani 1 1 d . . . . .
N2 N 0.1450(2) 0.1534(2) 0.78891(11) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.3315(2) 0.2201(2) 0.73024(11) 0.0260(5) Uani 1 1 d . . . . .
C39 C 0.2838(3) -0.0125(3) 0.57575(13) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.3383(3) 0.3460(3) 0.84718(14) 0.0330(6) Uani 1 1 d . . . . .
H3 H 0.335956 0.404557 0.808688 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5326(3) 0.3175(3) 0.69644(14) 0.0295(6) Uani 1 1 d . . . . .
C9 C 0.4855(3) 0.2070(3) 0.72356(13) 0.0279(5) Uani 1 1 d . . . . .
C18 C 0.4321(3) 0.4551(3) 0.67467(14) 0.0310(6) Uani 1 1 d . . . . .
H18 H 0.329817 0.454724 0.688163 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2991(3) 0.2283(3) 0.84865(13) 0.0294(6) Uani 1 1 d . . . . .
C40 C 0.4040(3) -0.1235(3) 0.55935(14) 0.0327(6) Uani 1 1 d . . . . .
H40 H 0.456747 -0.178564 0.592084 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2082(3) 0.0680(3) 0.52768(14) 0.0347(6) Uani 1 1 d . . . . .
H44 H 0.126273 0.144095 0.538691 0.042 Uiso 1 1 calc R U . . .
C1 C 0.2526(3) 0.1957(3) 0.79063(13) 0.0269(5) Uani 1 1 d . . . . .
C14 C 0.5851(3) 0.0816(3) 0.74192(14) 0.0316(6) Uani 1 1 d . . . . .
C41 C 0.4467(3) -0.1537(3) 0.49558(15) 0.0371(7) Uani 1 1 d . . . . .
H41 H 0.529123 -0.229430 0.484617 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3849(3) 0.2949(3) 0.95791(15) 0.0361(6) Uani 1 1 d . . . . .
C33 C 0.0782(3) 0.5193(3) 0.61644(15) 0.0344(6) Uani 1 1 d . . . . .
C30 C 0.1506(3) -0.1215(3) 0.83255(14) 0.0328(6) Uani 1 1 d . . . . .
H30 H 0.218868 -0.088053 0.799036 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3803(3) 0.3786(3) 0.90098(14) 0.0355(6) Uani 1 1 d . . . . .
H4 H 0.406481 0.459321 0.899015 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3007(3) 0.1452(3) 0.90634(14) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.272302 0.065607 0.908728 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6812(3) 0.3010(3) 0.68768(17) 0.0404(7) Uani 1 1 d . . . . .
H11 H 0.715098 0.374573 0.668714 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4553(3) 0.4823(3) 0.60118(15) 0.0371(7) Uani 1 1 d . . . . .
H19A H 0.555139 0.483035 0.586993 0.056 Uiso 1 1 calc R U . . .
H19B H 0.387949 0.570590 0.588705 0.056 Uiso 1 1 calc R U . . .
H19C H 0.437799 0.410588 0.580698 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0440(3) 0.1354(3) 0.84364(13) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.3434(3) 0.1783(3) 0.95981(15) 0.0378(7) Uani 1 1 d . . . . .
H6 H 0.344485 0.120682 0.998581 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0401(3) 0.0023(3) 0.86334(15) 0.0341(6) Uani 1 1 d . . . . .
C15 C 0.5454(3) -0.0456(3) 0.76778(15) 0.0348(6) Uani 1 1 d . . . . .
H15 H 0.437413 -0.021927 0.774199 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2520(3) 0.0378(3) 0.46339(15) 0.0387(7) Uani 1 1 d . . . . .
H43 H 0.201007 0.093860 0.430395 0.046 Uiso 1 1 calc R U . . .
C26 C -0.0581(3) 0.2476(3) 0.87426(15) 0.0359(6) Uani 1 1 d . . . . .
C20 C 0.4534(3) 0.5711(3) 0.70651(16) 0.0398(7) Uani 1 1 d . . . . .
H20A H 0.442332 0.552301 0.753623 0.060 Uiso 1 1 calc R U . . .
H20B H 0.380819 0.656959 0.695126 0.060 Uiso 1 1 calc R U . . .
H20C H 0.550645 0.577883 0.691073 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0613(3) 0.3937(3) 0.85532(15) 0.0367(7) Uani 1 1 d . . . . .
H27 H 0.021160 0.392959 0.820185 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1180(3) 0.5105(4) 0.55054(16) 0.0415(7) Uani 1 1 d . . . . .
H34 H 0.132196 0.428006 0.531689 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3708(3) -0.0750(3) 0.44751(15) 0.0385(7) Uani 1 1 d . . . . .
H42 H 0.399575 -0.097638 0.403801 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7315(3) 0.0720(3) 0.73321(19) 0.0448(8) Uani 1 1 d . . . . .
H13 H 0.799945 -0.010829 0.746280 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0782(3) -0.1979(3) 0.79851(18) 0.0435(7) Uani 1 1 d . . . . .
H31A H 0.006459 -0.227454 0.829813 0.065 Uiso 1 1 calc R U . . .
H31B H 0.151688 -0.277528 0.780000 0.065 Uiso 1 1 calc R U . . .
H31C H 0.029954 -0.137705 0.763862 0.065 Uiso 1 1 calc R U . . .
C38 C 0.0566(3) 0.6414(3) 0.64410(19) 0.0440(8) Uani 1 1 d . . . . .
H38 H 0.028929 0.647591 0.689428 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4339(4) 0.3294(4) 1.01603(15) 0.0463(8) Uani 1 1 d . . . . .
H8A H 0.368101 0.316337 1.055027 0.069 Uiso 1 1 calc R U . . .
H8B H 0.433030 0.424465 1.010354 0.069 Uiso 1 1 calc R U . . .
H8C H 0.532319 0.269968 1.020470 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7793(3) 0.1791(4) 0.7062(2) 0.0511(9) Uani 1 1 d . . . . .
H12 H 0.879845 0.169532 0.700331 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1628(4) 0.2219(4) 0.92365(17) 0.0458(8) Uani 1 1 d . . . . .
H25 H -0.232393 0.296175 0.944610 0.055 Uiso 1 1 calc R U . . .
C23 C -0.0659(3) -0.0175(3) 0.91312(16) 0.0436(8) Uani 1 1 d . . . . .
H23 H -0.068381 -0.107184 0.926916 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1164(4) 0.7434(4) 0.5398(2) 0.0519(9) Uani 1 1 d . . . . .
H36 H 0.130345 0.820112 0.513363 0.062 Uiso 1 1 calc R U . . .
C28 C -0.2024(3) 0.4765(3) 0.82859(17) 0.0442(8) Uani 1 1 d . . . . .
H28A H -0.213181 0.432548 0.791921 0.066 Uiso 1 1 calc R U . . .
H28B H -0.199238 0.568692 0.814189 0.066 Uiso 1 1 calc R U . . .
H28C H -0.284879 0.480949 0.862603 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1373(4) 0.6243(4) 0.51177(19) 0.0537(10) Uani 1 1 d . . . . .
H35 H 0.164586 0.619532 0.466358 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6071(4) -0.1546(3) 0.71914(19) 0.0465(8) Uani 1 1 d . . . . .
H16A H 0.568356 -0.119858 0.678235 0.070 Uiso 1 1 calc R U . . .
H16B H 0.579610 -0.235850 0.736382 0.070 Uiso 1 1 calc R U . . .
H16C H 0.712984 -0.178036 0.711605 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0412(4) 0.4612(4) 0.91235(17) 0.0439(8) Uani 1 1 d . . . . .
H29A H -0.120963 0.463308 0.947481 0.066 Uiso 1 1 calc R U . . .
H29B H -0.040670 0.554344 0.898262 0.066 Uiso 1 1 calc R U . . .
H29C H 0.051019 0.409218 0.927754 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2396(4) -0.2178(4) 0.88155(18) 0.0477(8) Uani 1 1 d . . . . .
H32A H 0.281956 -0.167076 0.904529 0.072 Uiso 1 1 calc R U . . .
H32B H 0.317205 -0.289297 0.858999 0.072 Uiso 1 1 calc R U . . .
H32C H 0.176893 -0.259187 0.912663 0.072 Uiso 1 1 calc R U . . .
C24 C -0.1678(4) 0.0922(4) 0.94271(18) 0.0519(9) Uani 1 1 d . . . . .
H24 H -0.240788 0.077793 0.976000 0.062 Uiso 1 1 calc R U . . .
C37 C 0.0760(4) 0.7529(4) 0.6049(2) 0.0524(9) Uani 1 1 d . . . . .
H37 H 0.061158 0.836022 0.623349 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5991(4) -0.1022(4) 0.83291(17) 0.0497(9) Uani 1 1 d . . . . .
H17A H 0.705108 -0.138157 0.826477 0.075 Uiso 1 1 calc R U . . .
H17B H 0.558501 -0.175185 0.851370 0.075 Uiso 1 1 calc R U . . .
H17C H 0.568034 -0.029336 0.862571 0.075 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
Se2 P1 2.2730(8) . ?
Se2 C39 1.931(3) . ?
Se1 P1 2.2712(7) . ?
Se1 C33 1.919(3) . ?
P1 N1 1.729(2) . ?
N2 C1 1.279(3) . ?
N2 C21 1.425(3) . ?
N1 C9 1.461(3) . ?
N1 C1 1.413(3) . ?
C39 C40 1.391(4) . ?
C39 C44 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(4) . ?
C3 C4 1.382(4) . ?
C10 C9 1.400(4) . ?
C10 C18 1.522(4) . ?
C10 C11 1.399(4) . ?
C9 C14 1.412(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.527(4) . ?
C18 C20 1.537(4) . ?
C2 C1 1.485(4) . ?
C2 C7 1.400(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.390(4) . ?
C14 C15 1.513(4) . ?
C14 C13 1.395(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C5 C4 1.389(4) . ?
C5 C6 1.395(5) . ?
C5 C8 1.508(4) . ?
C33 C34 1.380(5) . ?
C33 C38 1.403(5) . ?
C30 H30 1.0000 . ?
C30 C22 1.526(4) . ?
C30 C31 1.528(4) . ?
C30 C32 1.522(4) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.408(4) . ?
C21 C26 1.414(4) . ?
C6 H6 0.9500 . ?
C22 C23 1.394(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.528(5) . ?
C15 C17 1.531(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.392(4) . ?
C26 C27 1.517(4) . ?
C26 C25 1.400(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.536(4) . ?
C27 C29 1.533(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(5) . ?
C42 H42 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.371(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.385(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(6) . ?
C36 C37 1.366(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C39 Se2 P1 95.43(9) . . ?
C33 Se1 P1 97.61(8) . . ?
Se1 P1 Se2 100.30(3) . . ?
N1 P1 Se2 103.22(8) . . ?
N1 P1 Se1 102.41(8) . . ?
C1 N2 C21 124.8(2) . . ?
C9 N1 P1 113.78(17) . . ?
C1 N1 P1 122.35(18) . . ?
C1 N1 C9 121.8(2) . . ?
C40 C39 Se2 119.6(2) . . ?
C44 C39 Se2 120.7(2) . . ?
C44 C39 C40 119.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C9 C10 C18 124.0(2) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C18 117.5(3) . . ?
C10 C9 N1 119.4(2) . . ?
C10 C9 C14 121.0(2) . . ?
C14 C9 N1 119.6(2) . . ?
C10 C18 H18 108.2 . . ?
C10 C18 C19 111.5(2) . . ?
C10 C18 C20 111.3(2) . . ?
C19 C18 H18 108.2 . . ?
C19 C18 C20 109.2(2) . . ?
C20 C18 H18 108.2 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 118.4(3) . . ?
C7 C2 C1 121.4(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
N2 C1 N1 116.2(2) . . ?
N2 C1 C2 127.2(2) . . ?
N1 C1 C2 116.5(2) . . ?
C9 C14 C15 124.8(2) . . ?
C13 C14 C9 117.9(3) . . ?
C13 C14 C15 117.3(3) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 120.6(3) . . ?
C6 C5 C8 121.0(3) . . ?
C34 C33 Se1 122.2(3) . . ?
C34 C33 C38 120.2(3) . . ?
C38 C33 Se1 117.5(3) . . ?
C22 C30 H30 107.6 . . ?
C22 C30 C31 111.5(2) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C22 112.1(3) . . ?
C32 C30 C31 110.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 N2 117.9(2) . . ?
C22 C21 C26 120.3(3) . . ?
C26 C21 N2 121.6(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C21 C22 C30 121.8(2) . . ?
C23 C22 C30 118.9(3) . . ?
C23 C22 C21 119.3(3) . . ?
C14 C15 H15 108.2 . . ?
C14 C15 C16 110.5(3) . . ?
C14 C15 C17 111.8(3) . . ?
C16 C15 H15 108.2 . . ?
C16 C15 C17 109.6(3) . . ?
C17 C15 H15 108.2 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C21 C26 C27 123.3(3) . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 C27 118.7(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C28 111.0(3) . . ?
C26 C27 C29 111.4(3) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.5(3) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C37 C36 C35 121.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
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 . . ?

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
Se2 P1 N1 C9 111.86(18) . . . . ?
Se2 P1 N1 C1 -51.9(2) . . . . ?
Se2 C39 C40 C41 176.7(2) . . . . ?
Se2 C39 C44 C43 -177.0(2) . . . . ?
Se1 P1 N1 C9 -144.27(17) . . . . ?
Se1 P1 N1 C1 52.0(2) . . . . ?
Se1 C33 C34 C35 177.6(2) . . . . ?
Se1 C33 C38 C37 -177.6(2) . . . . ?
P1 N1 C9 C10 72.0(3) . . . . ?
P1 N1 C9 C14 -105.3(3) . . . . ?
P1 N1 C1 N2 11.2(3) . . . . ?
P1 N1 C1 C2 -165.96(19) . . . . ?
N2 C21 C22 C30 6.7(4) . . . . ?
N2 C21 C22 C23 -174.5(3) . . . . ?
N2 C21 C26 C27 -4.9(5) . . . . ?
N2 C21 C26 C25 173.8(3) . . . . ?
N1 C9 C14 C15 1.1(4) . . . . ?
N1 C9 C14 C13 178.3(3) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C39 C44 C43 C42 1.0(5) . . . . ?
C3 C2 C1 N2 -135.8(3) . . . . ?
C3 C2 C1 N1 40.9(3) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
C10 C9 C14 C15 -176.1(3) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C9 N1 C1 N2 -151.3(2) . . . . ?
C9 N1 C1 C2 31.5(4) . . . . ?
C9 C10 C18 C19 -112.1(3) . . . . ?
C9 C10 C18 C20 125.8(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C14 C15 C16 111.9(3) . . . . ?
C9 C14 C15 C17 -125.6(3) . . . . ?
C9 C14 C13 C12 -1.6(5) . . . . ?
C18 C10 C9 N1 1.9(4) . . . . ?
C18 C10 C9 C14 179.2(3) . . . . ?
C18 C10 C11 C12 180.0(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C7 C6 C5 0.4(4) . . . . ?
C40 C39 C44 C43 0.2(5) . . . . ?
C40 C41 C42 C43 1.4(5) . . . . ?
C44 C39 C40 C41 -0.6(4) . . . . ?
C44 C43 C42 C41 -1.8(5) . . . . ?
C1 N2 C21 C22 -114.7(3) . . . . ?
C1 N2 C21 C26 70.6(4) . . . . ?
C1 N1 C9 C10 -124.1(3) . . . . ?
C1 N1 C9 C14 58.6(4) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
C14 C13 C12 C11 0.8(6) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C33 C38 C37 C36 -0.3(5) . . . . ?
C30 C22 C23 C24 179.6(3) . . . . ?
C4 C3 C2 C1 179.3(3) . . . . ?
C4 C3 C2 C7 1.2(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C7 C2 C1 N2 42.2(4) . . . . ?
C7 C2 C1 N1 -141.0(3) . . . . ?
C11 C10 C9 N1 -177.1(3) . . . . ?
C11 C10 C9 C14 0.2(4) . . . . ?
C11 C10 C18 C19 66.9(3) . . . . ?
C11 C10 C18 C20 -55.3(4) . . . . ?
C21 N2 C1 N1 -173.7(2) . . . . ?
C21 N2 C1 C2 3.1(4) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C21 C26 C27 C28 116.0(3) . . . . ?
C21 C26 C27 C29 -120.4(3) . . . . ?
C21 C26 C25 C24 0.2(6) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C22 C21 C26 C27 -179.5(3) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C15 C14 C13 C12 175.8(4) . . . . ?
C26 C21 C22 C30 -178.5(3) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?
C26 C25 C24 C23 0.8(6) . . . . ?
C27 C26 C25 C24 179.0(3) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
C13 C14 C15 C16 -65.3(4) . . . . ?
C13 C14 C15 C17 57.1(4) . . . . ?
C31 C30 C22 C21 -117.5(3) . . . . ?
C31 C30 C22 C23 63.7(4) . . . . ?
C38 C33 C34 C35 0.3(4) . . . . ?
C8 C5 C4 C3 178.7(3) . . . . ?
C8 C5 C6 C7 -178.9(3) . . . . ?
C25 C26 C27 C28 -62.8(4) . . . . ?
C25 C26 C27 C29 60.9(4) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C32 C30 C22 C21 118.6(3) . . . . ?
C32 C30 C22 C23 -60.3(4) . . . . ?
C37 C36 C35 C34 -0.5(5) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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 2.037
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_jw071_autored
_database_code_depnum_ccdc_archive 'CCDC 2480365'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H51 N2 P2, 1(C6 H4 F2), C F3 O3 S, 0.5[C6H4F2]'
_chemical_formula_sum            'C48 H57 F6 N2 O3 P2 S'
_chemical_formula_weight         917.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P O S F'
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                   12.14470(10)
_cell_length_b                   29.8408(3)
_cell_length_c                   13.06799(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.1461(7)
_cell_angle_gamma                90
_cell_volume                     4723.54(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25584
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.6910
_cell_measurement_theta_min      2.9330
_cell_oxdiff_angle_alpha         90.0560(7)
_cell_oxdiff_angle_beta          94.1320(5)
_cell_oxdiff_angle_gamma         89.9807(7)
_cell_oxdiff_length_a            12.14591(8)
_cell_oxdiff_length_b            29.8469(3)
_cell_oxdiff_length_c            13.06379(9)
_cell_oxdiff_measurement_reflns_used 25578
_cell_oxdiff_volume              4723.54(7)
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.387
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  71.00   0.50    2.00    --   62.91 -95.00-120.00   92
  2  ω     31.00  65.00   0.50    2.00    --   62.91 -95.00   0.00   68
  3  ω     25.00  69.00   0.50    2.00    --   62.91 -95.00-180.00   88
  4  ω     27.00  60.00   0.50    2.00    --   62.91 -95.00  30.00   66
  5  ω    -99.00 -33.00   0.50    2.00    --  -63.46 -15.00 -90.00  132
  6  ω    -84.00 -31.00   0.50    2.00    --  -63.46 125.00  60.00  106
  7  ω   -108.00 -41.00   0.50    2.00    --  -63.46 -15.00-150.00  134
  8  ω     38.00  69.00   0.50    2.00    --   75.92 -95.00  90.00   62
  9  ω    -73.00 -42.00   0.50    2.00    --  -78.25  88.00  19.33   62
 10  ω    -74.00 -43.00   0.50    2.00    --  -78.25  87.00 -40.35   62
 11  ω    -88.00 -47.00   0.50    2.00    --  -78.25  98.00  34.92   82
 12  ω    -94.00 -53.00   0.50    2.00    --  -78.25 117.00 -28.88   82
 13  ω   -118.00 -88.00   0.50    2.00    --  -78.25 -36.00 -88.34   60
 14  ω    -81.00 -43.00   0.50    2.00    --  -78.25  88.00 -15.02   76
 15  ω     40.00  79.00   0.50    2.00    --   79.75  -4.00  66.10   78
 16  ω     46.00  78.00   0.50    2.00    --   79.75  -4.00  27.07   64
 17  ω     43.00  78.00   0.50    2.00    --   79.75  -4.00 111.08   70
 18  ω     66.00 123.00   0.50    2.00    --   79.75  22.00 117.27  114
 19  ω     54.00 110.00   0.50    2.00    --   79.75  19.00  35.41  112
 20  ω     46.00  81.00   0.50    2.00    --   79.75  -4.00 147.64   70
 21  ω     59.00 112.00   0.50    2.00    --   79.75  19.00  84.69  106
 22  ω     65.00 118.00   0.50    2.00    --   79.75  22.00-162.15  106
 23  ω     59.00 121.00   0.50    2.00    --   79.75  19.00-101.29  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0374653000
_diffrn_orient_matrix_UB_12      0.0455830000
_diffrn_orient_matrix_UB_13      -0.0454889000
_diffrn_orient_matrix_UB_21      0.1168454000
_diffrn_orient_matrix_UB_22      0.0080687000
_diffrn_orient_matrix_UB_23      -0.0348743000
_diffrn_orient_matrix_UB_31      -0.0334023000
_diffrn_orient_matrix_UB_32      -0.0228453000
_diffrn_orient_matrix_UB_33      -0.1034097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8734
_reflns_number_total             9562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     842
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.117
_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)+(0.0573P)²+3.3093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1339
_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
 C1J-C1K = C1J-C1O = C1K-C1L
 1.39 with sigma of 0.02
 S1_3-O1_3 = S1_3-O2_3 = S1_3-O3_3
 1.33 with sigma of 0.02
 S1_3-C1_3
 1.82 with sigma of 0.02
 C1A-C1B = C1A-C1F = C1B-C1C
 1.39 with sigma of 0.02
 C1J-F3 = C1K-F4
 1.35 with sigma of 0.02
 C1_3-F1_3 = C1_3-F2_3 = C1_3-F3_3
 1.44 with sigma of 0.02
 C1L-C1M = C1M-C1N = C1N-C1O
 1.4 with sigma of 0.02
 C1A-F8 = C1B-F9
 1.35 with sigma of 0.02
 C1_4-F1_4 = C1_4-F2_4 = C1_4-F3_4
 1.33 with sigma of 0.02
 C1_4-S1_4
 1.82 with sigma of 0.02
 C1C-C1D = C1D-C1E = C1E-C1F
 1.4 with sigma of 0.02
 S1_4-O1_4 = S1_4-O2_4 = S1_4-O3_4
 1.44 with sigma of 0.02
 C5-C14 = C5-C1I = C14-C18
 1.39 with sigma of 0.02
 C5-F1 = C14-F2
 1.35 with sigma of 0.02
 C18-C1G = C1G-C1H = C1H-C1I
 1.4 with sigma of 0.02
 C1J-C1L = C1L-C1N = C1M-C1O
 2.42 with sigma of 0.04
 C1J-F4
 2.37 with sigma of 0.04
 S1_3-F1_3
 2.58 with sigma of 0.04
 C1A-C1C = C1C-C1E = C1D-C1F
 2.42 with sigma of 0.04
 C1J-C1N = C1K-C1M
 2.4 with sigma of 0.04
 S1_3-F2_3
 2.56 with sigma of 0.04
 S1_3-F3_3
 2.57 with sigma of 0.04
 C1A-F9
 2.37 with sigma of 0.04
 C1A-C1E = C1B-C1D
 2.4 with sigma of 0.04
 C1_4-O1_4
 2.58 with sigma of 0.04
 C1_4-O2_4
 2.56 with sigma of 0.04
 C1_4-O3_4
 2.57 with sigma of 0.04
 C5-C18 = C18-C1H = C1G-C1I
 2.42 with sigma of 0.04
 C5-F2
 2.37 with sigma of 0.04
 C5-C1H = C14-C1G
 2.4 with sigma of 0.04
 C2-C4
 2.4 with sigma of 0.04
 C1J-F3 \\sim C1K-F4
 with sigma of 0.02
 C1J-C1O \\sim C1N-C1O \\sim C1J-C1K \\sim C1M-C1N \\sim C1L-C1M \\sim C1K-C1L
 with sigma of 0.02
 C1J-F4 \\sim C1L-F4 \\sim C1K-F3 \\sim C1O-F3
 with sigma of 0.04
 C1M-C1O \\sim C1L-C1N \\sim C1K-C1M \\sim C1J-C1L \\sim C1K-C1O \\sim C1J-C1N
 with sigma of 0.04
 C1A-F8 \\sim C1B-F9
 with sigma of 0.02
 C1A-C1F \\sim C1E-C1F \\sim C1A-C1B \\sim C1D-C1E \\sim C1C-C1D \\sim C1B-C1C
 with sigma of 0.02
 C1A-F9 \\sim C1C-F9 \\sim C1B-F8 \\sim C1F-F8
 with sigma of 0.04
 C1D-C1F \\sim C1C-C1E \\sim C1B-C1D \\sim C1A-C1C \\sim C1B-C1F \\sim C1A-C1E
 with sigma of 0.04
 S1_3-O1_3 \\sim S1_3-O2_3 \\sim S1_3-O3_3
 S1_4-O1_4 \\sim S1_4-O2_4 \\sim S1_4-O3_4
 with sigma of 0.02
 O1_3-O2_3 \\sim O2_3-O3_3 \\sim O3_3-O1_3
 O1_4-O2_4 \\sim O2_4-O3_4 \\sim O3_4-O1_4
 with sigma of 0.04
 C1_3-O1_3 \\sim C1_3-O2_3 \\sim C1_3-O3_3
 C1_4-O1_4 \\sim C1_4-O2_4 \\sim C1_4-O3_4
 with sigma of 0.04
 C5-F1 \\sim C14-F2
 with sigma of 0.02
 C1_3-F1_3 \\sim C1_3-F2_3 \\sim C1_3-F3_3
 C1_4-F1_4 \\sim C1_4-F2_4 \\sim C1_4-F3_4
 with sigma of 0.02
 C5-C1I \\sim C1H-C1I \\sim C5-C14 \\sim C1G-C1H \\sim C18-C1G \\sim C14-C18
 with sigma of 0.02
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F1_3-F3_3
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F1_4-F3_4
 with sigma of 0.04
 C5-F2 \\sim C18-F2 \\sim C14-F1 \\sim C1I-F1
 with sigma of 0.04
 C1G-C1I \\sim C18-C1H \\sim C14-C1G \\sim C5-C18 \\sim C14-C1I \\sim C5-C1H
 with sigma of 0.04
 S1_3-F1_3 \\sim S1_3-F2_3 \\sim S1_3-F3_3
 S1_4-F1_4 \\sim S1_4-F2_4 \\sim S1_4-F3_4
 with sigma of 0.04
 S1_3-C1_3
 S1_4-C1_4
 with sigma of 0.02
3. Restrained planarity
 C1J, C1K, C1L, C1M, C1N, C1O, F3, F4
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F, F8, F9
 with sigma of 0.1
 C5, C14, C18, C1G, C1H, C1I, F1, F2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 1A
F4 \\sim C1A \\sim C1B \\sim C1F \\sim F8 \\sim C1C \\sim F9 \\sim C1E \\sim
H1F \\sim C1H \\sim H1H \\sim C1I \\sim C1M \\sim H1M \\sim C1N \\sim H1N \\sim
H1I \\sim C1L \\sim F1 \\sim H1L \\sim H1C \\sim C1D \\sim H1E \\sim C1G \\sim
C5 \\sim C1O \\sim C1K \\sim H1D \\sim C18 \\sim H1G \\sim C14 \\sim C1J \\sim
H1O \\sim H18 \\sim F3 \\sim F2: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1A
Uanis(F3) = Uanis(F2)
Uanis(F4) = Uanis(F3)
5. Rigid body (RIGU) restrains
 S1_3, O1_3, O2_3, O3_3, C1_3, F1_3, F2_3, F3_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C1K, C1L, C1M, C1N, C1O, F3, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, F1_4, F2_4, F3_4, S1_4, O1_4, O2_4, O3_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C14, C18, C1G, C1H, C1I, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(C1A)+Sof(C1B)+Sof(C1C)+Sof(H1C)+Sof(C1D)+Sof(H1D)+Sof(C1E)+Sof(H1E)+
 Sof(C1F)+Sof(H1F)+Sof(F8)+Sof(F9)]+1*[Sof(C5)+Sof(C14)+Sof(C18)+Sof(H18)+
 Sof(C1G)+Sof(H1G)+Sof(C1H)+Sof(H1H)+Sof(C1I)+Sof(H1I)+Sof(F1)+Sof(F2)]+1*
 [Sof(C1J)+Sof(C1K)+Sof(C1L)+Sof(H1L)+Sof(C1M)+Sof(H1M)+Sof(C1N)+Sof(H1N)+
 Sof(C1O)+Sof(H1O)+Sof(F3)+Sof(F4)]=1 with esd of 0.0001
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
 Sof(C1A)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=
 Sof(C1F)=Sof(H1F)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(C5)=Sof(C14)=Sof(C18)=Sof(H18)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=
 Sof(C1I)=Sof(H1I)=Sof(F1)=Sof(F2)=FVAR(3)
 Sof(C1J)=Sof(C1K)=Sof(C1L)=Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=
 Sof(C1O)=Sof(H1O)=Sof(F3)=Sof(F4)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C33(H33), C7(H7), C31(H31), C13(H13)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
7.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C30(H30), C43(H43), C55(H55), C75(H75), C85(H85), C20(H20),
 C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C18(H18), C1G(H1G), C1H(H1H), C1I(H1I),
  C1L(H1L), C1M(H1M), C1N(H1N), C1O(H1O)
7.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C71(H71A,H71B,H71C), C89(H89A,H89B,H89C), C91(H91A,H91B,
 H91C), C95(H95A,H95B,H95C), C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.74163(4) 0.58667(2) 0.86377(4) 0.03447(12) Uani 1 1 d . . . . .
P2 P 0.83602(4) 0.58026(2) 1.01405(4) 0.03669(13) Uani 1 1 d . . . . .
N2 N 0.83730(11) 0.63938(5) 1.02974(11) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.72407(12) 0.64568(5) 0.88212(11) 0.0281(3) Uani 1 1 d . . . . .
C22 C 0.76395(13) 0.71352(6) 0.98543(13) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.77496(13) 0.66555(6) 0.96360(13) 0.0266(3) Uani 1 1 d . . . . .
C24 C 0.78866(15) 0.74721(7) 0.91695(14) 0.0324(4) Uani 1 1 d . . . . .
C2 C 0.60747(17) 0.56374(8) 0.9000(2) 0.0492(5) Uani 1 1 d D . . . .
H2A H 0.575399 0.583315 0.951303 0.059 Uiso 1 1 calc R U . . .
H2B H 0.554476 0.561516 0.838996 0.059 Uiso 1 1 calc R U . . .
C16 C 0.65598(15) 0.66834(6) 0.80078(14) 0.0313(4) Uani 1 1 d . . . . .
C26 C 0.72603(14) 0.72525(7) 1.08057(14) 0.0317(4) Uani 1 1 d . . . . .
H26 H 0.709145 0.702573 1.127998 0.038 Uiso 1 1 calc R U . . .
C21 C 0.70052(16) 0.67249(7) 0.70440(14) 0.0363(4) Uani 1 1 d . . . . .
C8 C 0.93286(15) 0.65810(6) 1.09045(14) 0.0317(4) Uani 1 1 d . . . . .
C33 C 0.81694(17) 0.65811(7) 0.68281(15) 0.0394(4) Uani 1 1 d . . . . .
H33 H 0.855607 0.647902 0.748868 0.047 Uiso 1 1 calc R U . . .
C28 C 0.77682(17) 0.79167(7) 0.94404(16) 0.0382(4) Uani 1 1 d . . . . .
C10 C 0.93473(17) 0.65765(7) 1.19764(15) 0.0382(4) Uani 1 1 d . . . . .
C12 C 1.02371(15) 0.67237(7) 1.03756(15) 0.0360(4) Uani 1 1 d . . . . .
C7 C 0.49564(15) 0.67653(7) 0.91888(16) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.550417 0.661985 0.969196 0.045 Uiso 1 1 calc R U . . .
C19 C 0.54836(15) 0.68176(7) 0.81783(15) 0.0359(4) Uani 1 1 d . . . . .
C30 C 0.71326(16) 0.76986(7) 1.10523(15) 0.0374(4) Uani 1 1 d . . . . .
H30 H 0.686609 0.777513 1.169538 0.045 Uiso 1 1 calc R U . . .
C32 C 0.73858(17) 0.80383(7) 1.03793(17) 0.0402(4) Uani 1 1 d . . . . .
C31 C 1.02432(16) 0.67288(8) 0.92151(16) 0.0410(5) Uani 1 1 d . . . . .
H31 H 0.945699 0.673742 0.892959 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7220(2) 0.55895(9) 1.08930(18) 0.0563(6) Uani 1 1 d D . . . .
H4A H 0.748451 0.553404 1.161617 0.068 Uiso 1 1 calc R U . . .
H4B H 0.660020 0.580573 1.087561 0.068 Uiso 1 1 calc R U . . .
C43 C 1.11846(17) 0.68535(8) 1.09622(18) 0.0461(5) Uani 1 1 d . . . . .
H43 H 1.181527 0.694541 1.062686 0.055 Uiso 1 1 calc R U . . .
C6 C 0.63201(18) 0.51818(7) 0.9444(2) 0.0481(5) Uani 1 1 d . . . . .
C13 C 0.83954(19) 0.64245(7) 1.25749(15) 0.0412(5) Uani 1 1 d . . . . .
H13 H 0.775379 0.635522 1.207688 0.049 Uiso 1 1 calc R U . . .
C55 C 0.63267(19) 0.69108(8) 0.62475(16) 0.0463(5) Uani 1 1 d . . . . .
H55 H 0.659972 0.694175 0.558800 0.056 Uiso 1 1 calc R U . . .
C65 C 0.39344(17) 0.64666(9) 0.9063(2) 0.0518(6) Uani 1 1 d . . . . .
H65A H 0.337445 0.661060 0.859493 0.078 Uiso 1 1 calc R U . . .
H65B H 0.363690 0.642123 0.973217 0.078 Uiso 1 1 calc R U . . .
H65C H 0.413605 0.617629 0.877941 0.078 Uiso 1 1 calc R U . . .
C71 C 0.46393(18) 0.72198(8) 0.96222(18) 0.0468(5) Uani 1 1 d . . . . .
H71A H 0.528232 0.741908 0.965552 0.070 Uiso 1 1 calc R U . . .
H71B H 0.438967 0.717888 1.031264 0.070 Uiso 1 1 calc R U . . .
H71C H 0.404290 0.735261 0.917623 0.070 Uiso 1 1 calc R U . . .
C75 C 0.48602(18) 0.70069(8) 0.73485(18) 0.0469(5) Uani 1 1 d . . . . .
H75 H 0.413308 0.710880 0.744175 0.056 Uiso 1 1 calc R U . . .
C83 C 1.0324(2) 0.67215(8) 1.25190(17) 0.0491(5) Uani 1 1 d . . . . .
C85 C 1.12293(19) 0.68519(9) 1.20214(19) 0.0535(6) Uani 1 1 d . . . . .
H85 H 1.188659 0.694106 1.240585 0.064 Uiso 1 1 calc R U . . .
C89 C 0.8143(2) 0.61890(8) 0.60739(17) 0.0508(5) Uani 1 1 d . . . . .
H89A H 0.775504 0.593530 0.636046 0.076 Uiso 1 1 calc R U . . .
H89B H 0.889949 0.610000 0.595474 0.076 Uiso 1 1 calc R U . . .
H89C H 0.775612 0.628029 0.542294 0.076 Uiso 1 1 calc R U . . .
C91 C 0.8825(2) 0.69730(8) 0.64192(17) 0.0488(5) Uani 1 1 d . . . . .
H91A H 0.846764 0.707508 0.576398 0.073 Uiso 1 1 calc R U . . .
H91B H 0.957919 0.687476 0.631712 0.073 Uiso 1 1 calc R U . . .
H91C H 0.884736 0.721986 0.691489 0.073 Uiso 1 1 calc R U . . .
C95 C 0.8045(2) 0.67921(8) 1.33052(16) 0.0502(5) Uani 1 1 d . . . . .
H95A H 0.736765 0.670018 1.361222 0.075 Uiso 1 1 calc R U . . .
H95B H 0.791028 0.707132 1.292173 0.075 Uiso 1 1 calc R U . . .
H95C H 0.863300 0.683954 1.384825 0.075 Uiso 1 1 calc R U . . .
C34 C 0.7263(2) 0.85239(8) 1.0667(2) 0.0610(7) Uani 1 1 d . . . . .
H34A H 0.697172 0.854415 1.134507 0.092 Uiso 1 1 calc R U . . .
H34B H 0.675359 0.867195 1.015838 0.092 Uiso 1 1 calc R U . . .
H34C H 0.798551 0.867140 1.068365 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5272(2) 0.70500(9) 0.63967(18) 0.0527(6) Uani 1 1 d . . . . .
H20 H 0.482521 0.717621 0.584330 0.063 Uiso 1 1 calc R U . . .
C9 C 1.08180(19) 0.71440(9) 0.88189(18) 0.0509(6) Uani 1 1 d . . . . .
H9A H 1.051391 0.741349 0.912135 0.076 Uiso 1 1 calc R U . . .
H9B H 1.069642 0.715822 0.806999 0.076 Uiso 1 1 calc R U . . .
H9C H 1.161176 0.712617 0.901154 0.076 Uiso 1 1 calc R U . . .
C11 C 1.0755(2) 0.62993(9) 0.8832(2) 0.0584(7) Uani 1 1 d . . . . .
H11A H 1.151712 0.627317 0.912662 0.088 Uiso 1 1 calc R U . . .
H11B H 1.074924 0.630780 0.808162 0.088 Uiso 1 1 calc R U . . .
H11C H 1.032648 0.604075 0.904028 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5936(2) 0.47927(9) 0.8783(2) 0.0634(7) Uani 1 1 d . . . . .
H17A H 0.620361 0.451272 0.910420 0.095 Uiso 1 1 calc R U . . .
H17B H 0.622573 0.482213 0.810563 0.095 Uiso 1 1 calc R U . . .
H17C H 0.512708 0.478935 0.870787 0.095 Uiso 1 1 calc R U . . .
C15 C 0.8708(2) 0.59958(8) 1.31793(18) 0.0552(6) Uani 1 1 d . . . . .
H15A H 0.927333 0.606587 1.372926 0.083 Uiso 1 1 calc R U . . .
H15B H 0.899741 0.577330 1.271675 0.083 Uiso 1 1 calc R U . . .
H15C H 0.805253 0.587481 1.347723 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7186(3) 0.47343(10) 1.0910(3) 0.0893(11) Uani 1 1 d . . . . .
H25A H 0.799017 0.472333 1.104693 0.134 Uiso 1 1 calc R U . . .
H25B H 0.694301 0.447818 1.048239 0.134 Uiso 1 1 calc R U . . .
H25C H 0.683342 0.472214 1.156086 0.134 Uiso 1 1 calc R U . . .
C3 C 0.6871(2) 0.51594(8) 1.0364(2) 0.0546(6) Uani 1 1 d . . . . .
H28 H 0.792(2) 0.8134(9) 0.900(2) 0.055(7) Uiso 1 1 d . . . . .
H83 H 1.040(2) 0.6719(9) 1.333(2) 0.062(8) Uiso 1 1 d . . . . .
H24 H 0.8113(17) 0.7398(7) 0.8483(17) 0.032(5) Uiso 1 1 d . . . . .
C1A C 1.0988(16) 0.5102(5) 1.3549(8) 0.072(2) Uani 0.520(3) 1 d D U P A 1
C1B C 1.0347(11) 0.4900(4) 1.2771(8) 0.067(2) Uani 0.520(3) 1 d D U P A 1
C1C C 1.0404(10) 0.5052(4) 1.1797(8) 0.0718(19) Uani 0.520(3) 1 d D U P A 1
H1C H 0.995976 0.491545 1.125490 0.086 Uiso 0.520(3) 1 calc R U P A 1
C1D C 1.1096(9) 0.5399(3) 1.1581(7) 0.0717(19) Uani 0.520(3) 1 d D U P A 1
H1D H 1.114593 0.549297 1.089127 0.086 Uiso 0.520(3) 1 calc R U P A 1
C1E C 1.1716(11) 0.5611(4) 1.2364(6) 0.0731(19) Uani 0.520(3) 1 d D U P A 1
H1E H 1.217028 0.585859 1.221699 0.088 Uiso 0.520(3) 1 calc R U P A 1
C1F C 1.1674(14) 0.5462(5) 1.3364(7) 0.0749(18) Uani 0.520(3) 1 d D U P A 1
H1F H 1.210314 0.560245 1.391041 0.090 Uiso 0.520(3) 1 calc R U P A 1
F8 F 1.0921(5) 0.48954(18) 1.4461(3) 0.1198(17) Uani 0.520(3) 1 d D U P A 1
F9 F 0.9663(9) 0.4561(4) 1.2988(9) 0.108(3) Uani 0.520(3) 1 d D U P A 1
C5 C 1.0537(15) 0.4912(5) 1.2698(10) 0.070(3) Uani 0.395(3) 1 d D U P B 2
C14 C 1.0595(13) 0.5125(5) 1.1771(10) 0.076(2) Uani 0.395(3) 1 d D U P B 2
C18 C 1.1221(15) 0.5512(5) 1.1747(11) 0.083(2) Uani 0.395(3) 1 d D U P B 2
H18 H 1.128770 0.566894 1.112207 0.099 Uiso 0.395(3) 1 calc R U P B 2
C1G C 1.1749(14) 0.5664(5) 1.2660(10) 0.082(2) Uani 0.395(3) 1 d D U P B 2
H1G H 1.216783 0.593259 1.265143 0.098 Uiso 0.395(3) 1 calc R U P B 2
C1H C 1.169(2) 0.5441(7) 1.3575(11) 0.082(2) Uani 0.395(3) 1 d D U P B 2
H1H H 1.208760 0.554666 1.417885 0.098 Uiso 0.395(3) 1 calc R U P B 2
C1I C 1.104(2) 0.5061(7) 1.3604(12) 0.075(2) Uani 0.395(3) 1 d D U P B 2
H1I H 1.094177 0.490991 1.423080 0.090 Uiso 0.395(3) 1 calc R U P B 2
F1 F 0.9948(10) 0.4541(4) 1.2701(10) 0.101(3) Uani 0.395(3) 1 d D U P B 2
F2 F 0.9962(5) 0.4921(2) 1.1000(4) 0.1070(18) Uani 0.395(3) 1 d D U P B 2
C1J C 1.099(3) 0.5292(10) 1.1735(17) 0.079(3) Uani 0.085(2) 1 d D U P C 3
C1K C 1.051(2) 0.4982(9) 1.2356(18) 0.076(3) Uani 0.085(2) 1 d D U P C 3
C1L C 1.060(3) 0.5024(11) 1.3417(19) 0.076(3) Uani 0.085(2) 1 d D U P C 3
H1L H 1.027141 0.480915 1.383803 0.091 Uiso 0.085(2) 1 calc R U P C 3
C1M C 1.118(3) 0.5391(12) 1.386(2) 0.081(3) Uani 0.085(2) 1 d D U P C 3
H1M H 1.126256 0.542325 1.457994 0.098 Uiso 0.085(2) 1 calc R U P C 3
C1N C 1.163(3) 0.5709(11) 1.323(2) 0.083(3) Uani 0.085(2) 1 d D U P C 3
H1N H 1.196984 0.596943 1.352679 0.099 Uiso 0.085(2) 1 calc R U P C 3
C1O C 1.159(5) 0.5651(14) 1.217(2) 0.082(3) Uani 0.085(2) 1 d D U P C 3
H1O H 1.196544 0.585236 1.174967 0.098 Uiso 0.085(2) 1 calc R U P C 3
F3 F 1.088(2) 0.5244(9) 1.0709(15) 0.1070(18) Uani 0.085(2) 1 d D U P C 3
F4 F 0.990(2) 0.4649(8) 1.191(2) 0.1070(18) Uani 0.085(2) 1 d D . P C 3
S1_3 S 0.5089(6) 0.3476(2) 0.7707(5) 0.0515(12) Uani 0.350(4) 1 d D U P D 2
O1_3 O 0.4591(7) 0.30736(18) 0.7356(6) 0.092(3) Uani 0.350(4) 1 d D . P D 2
O2_3 O 0.4485(10) 0.3687(4) 0.8452(9) 0.075(3) Uani 0.350(4) 1 d D U P D 2
O3_3 O 0.6248(5) 0.3462(4) 0.7922(6) 0.097(4) Uani 0.350(4) 1 d D . P D 2
C1_3 C 0.4898(8) 0.3842(3) 0.6619(7) 0.048(3) Uani 0.350(4) 1 d D U P D 2
F1_3 F 0.5350(10) 0.3704(3) 0.5789(4) 0.127(4) Uani 0.350(4) 1 d D . P D 2
F2_3 F 0.3863(4) 0.3930(2) 0.6320(6) 0.086(2) Uani 0.350(4) 1 d D . P D 2
F3_3 F 0.5349(8) 0.4243(2) 0.6799(6) 0.099(3) Uani 0.350(4) 1 d D U P D 2
C1_4 C 0.5143(5) 0.38356(18) 0.6733(4) 0.0490(14) Uani 0.650(4) 1 d D U P D 1
F1_4 F 0.4685(3) 0.42192(12) 0.6961(2) 0.0741(10) Uani 0.650(4) 1 d D U P D 1
F2_4 F 0.4500(4) 0.36312(15) 0.6016(2) 0.0970(16) Uani 0.650(4) 1 d D . P D 1
F3_4 F 0.6064(2) 0.39256(9) 0.6295(3) 0.0670(9) Uani 0.650(4) 1 d D . P D 1
S1_4 S 0.5387(3) 0.34782(11) 0.7866(3) 0.0439(6) Uani 0.650(4) 1 d D U P D 1
O1_4 O 0.6264(3) 0.37132(11) 0.8444(3) 0.0583(8) Uani 0.650(4) 1 d D . P D 1
O2_4 O 0.4347(4) 0.34962(19) 0.8313(4) 0.0617(13) Uani 0.650(4) 1 d D U P D 1
O3_4 O 0.5713(4) 0.30612(9) 0.7464(3) 0.0856(15) Uani 0.650(4) 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
P1 P2 2.2095(7) . ?
P1 N1 1.7921(16) . ?
P1 C2 1.860(2) . ?
P2 N2 1.7759(16) . ?
P2 C4 1.867(2) . ?
N2 C1 1.355(2) . ?
N2 C8 1.468(2) . ?
N1 C1 1.331(2) . ?
N1 C16 1.464(2) . ?
C22 C1 1.468(3) . ?
C22 C24 1.393(3) . ?
C22 C26 1.401(2) . ?
C24 C28 1.383(3) . ?
C24 H24 0.98(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C6 1.500(3) . ?
C16 C21 1.412(3) . ?
C16 C19 1.400(3) . ?
C26 H26 0.9500 . ?
C26 C30 1.381(3) . ?
C21 C33 1.523(3) . ?
C21 C55 1.395(3) . ?
C8 C10 1.399(3) . ?
C8 C12 1.409(3) . ?
C33 H33 1.0000 . ?
C33 C89 1.529(3) . ?
C33 C91 1.533(3) . ?
C28 C32 1.391(3) . ?
C28 H28 0.90(3) . ?
C10 C13 1.512(3) . ?
C10 C83 1.406(3) . ?
C12 C31 1.517(3) . ?
C12 C43 1.391(3) . ?
C7 H7 1.0000 . ?
C7 C19 1.517(3) . ?
C7 C65 1.527(3) . ?
C7 C71 1.530(3) . ?
C19 C75 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C32 1.391(3) . ?
C32 C34 1.507(3) . ?
C31 H31 1.0000 . ?
C31 C9 1.531(3) . ?
C31 C11 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.504(3) . ?
C43 H43 0.9500 . ?
C43 C85 1.381(3) . ?
C6 C17 1.501(3) . ?
C6 C3 1.335(4) . ?
C13 H13 1.0000 . ?
C13 C95 1.534(3) . ?
C13 C15 1.536(3) . ?
C55 H55 0.9500 . ?
C55 C20 1.374(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C20 1.380(3) . ?
C83 C85 1.373(4) . ?
C83 H83 1.05(3) . ?
C85 H85 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C3 1.492(4) . ?
C1A C1B 1.374(9) . ?
C1A C1F 1.392(9) . ?
C1A F8 1.350(10) . ?
C1B C1C 1.357(8) . ?
C1B F9 1.353(9) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.376(9) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.379(9) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.385(8) . ?
C1F H1F 0.9500 . ?
C5 C14 1.374(10) . ?
C5 C1I 1.365(10) . ?
C5 F1 1.320(11) . ?
C14 C18 1.383(10) . ?
C14 F2 1.365(11) . ?
C18 H18 0.9500 . ?
C18 C1G 1.390(10) . ?
C1G H1G 0.9500 . ?
C1G C1H 1.374(10) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.384(10) . ?
C1I H1I 0.9500 . ?
C1J C1K 1.391(12) . ?
C1J C1O 1.391(12) . ?
C1J F3 1.345(15) . ?
C1K C1L 1.389(12) . ?
C1K F4 1.346(15) . ?
C1L H1L 0.9500 . ?
C1L C1M 1.402(12) . ?
C1M H1M 0.9500 . ?
C1M C1N 1.392(12) . ?
C1N H1N 0.9500 . ?
C1N C1O 1.393(12) . ?
C1O H1O 0.9500 . ?
S1_3 O1_3 1.408(8) . ?
S1_3 O2_3 1.408(9) . ?
S1_3 O3_3 1.415(6) . ?
S1_3 C1_3 1.794(9) . ?
C1_3 F1_3 1.317(9) . ?
C1_3 F2_3 1.315(9) . ?
C1_3 F3_3 1.329(9) . ?
C1_4 F1_4 1.316(6) . ?
C1_4 F2_4 1.323(6) . ?
C1_4 F3_4 1.320(6) . ?
C1_4 S1_4 1.831(6) . ?
S1_4 O1_4 1.443(4) . ?
S1_4 O2_4 1.431(5) . ?
S1_4 O3_4 1.418(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 P2 91.45(5) . . ?
N1 P1 C2 102.28(9) . . ?
C2 P1 P2 98.61(8) . . ?
N2 P2 P1 90.93(5) . . ?
N2 P2 C4 106.14(10) . . ?
C4 P2 P1 98.08(9) . . ?
C1 N2 P2 119.94(12) . . ?
C1 N2 C8 120.59(15) . . ?
C8 N2 P2 116.13(11) . . ?
C1 N1 P1 119.45(12) . . ?
C1 N1 C16 125.47(15) . . ?
C16 N1 P1 115.03(11) . . ?
C24 C22 C1 123.52(16) . . ?
C24 C22 C26 119.33(17) . . ?
C26 C22 C1 117.16(16) . . ?
N2 C1 C22 119.52(15) . . ?
N1 C1 N2 117.35(16) . . ?
N1 C1 C22 123.11(15) . . ?
C22 C24 H24 120.9(12) . . ?
C28 C24 C22 119.77(18) . . ?
C28 C24 H24 119.3(12) . . ?
P1 C2 H2A 110.5 . . ?
P1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C6 C2 P1 106.19(15) . . ?
C6 C2 H2A 110.5 . . ?
C6 C2 H2B 110.5 . . ?
C21 C16 N1 117.10(16) . . ?
C19 C16 N1 120.08(16) . . ?
C19 C16 C21 122.64(17) . . ?
C22 C26 H26 120.1 . . ?
C30 C26 C22 119.83(18) . . ?
C30 C26 H26 120.1 . . ?
C16 C21 C33 124.14(17) . . ?
C55 C21 C16 117.18(19) . . ?
C55 C21 C33 118.68(18) . . ?
C10 C8 N2 119.49(17) . . ?
C10 C8 C12 122.49(17) . . ?
C12 C8 N2 117.79(16) . . ?
C21 C33 H33 108.1 . . ?
C21 C33 C89 110.99(18) . . ?
C21 C33 C91 111.23(19) . . ?
C89 C33 H33 108.1 . . ?
C89 C33 C91 110.29(17) . . ?
C91 C33 H33 108.1 . . ?
C24 C28 C32 121.56(19) . . ?
C24 C28 H28 119.9(17) . . ?
C32 C28 H28 118.5(17) . . ?
C8 C10 C13 124.27(18) . . ?
C8 C10 C83 117.0(2) . . ?
C83 C10 C13 118.73(19) . . ?
C8 C12 C31 123.62(17) . . ?
C43 C12 C8 117.37(19) . . ?
C43 C12 C31 118.98(18) . . ?
C19 C7 H7 108.3 . . ?
C19 C7 C65 110.91(18) . . ?
C19 C7 C71 111.38(18) . . ?
C65 C7 H7 108.3 . . ?
C65 C7 C71 109.45(17) . . ?
C71 C7 H7 108.3 . . ?
C16 C19 C7 124.53(17) . . ?
C75 C19 C16 116.88(19) . . ?
C75 C19 C7 118.59(18) . . ?
C26 C30 H30 119.3 . . ?
C26 C30 C32 121.42(18) . . ?
C32 C30 H30 119.3 . . ?
C28 C32 C34 121.1(2) . . ?
C30 C32 C28 118.08(19) . . ?
C30 C32 C34 120.9(2) . . ?
C12 C31 H31 107.4 . . ?
C12 C31 C9 112.44(18) . . ?
C12 C31 C11 110.6(2) . . ?
C9 C31 H31 107.4 . . ?
C11 C31 H31 107.4 . . ?
C11 C31 C9 111.27(18) . . ?
P2 C4 H4A 110.9 . . ?
P2 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
C3 C4 P2 104.08(16) . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C12 C43 H43 119.3 . . ?
C85 C43 C12 121.5(2) . . ?
C85 C43 H43 119.3 . . ?
C2 C6 C17 115.7(2) . . ?
C3 C6 C2 117.8(2) . . ?
C3 C6 C17 126.5(2) . . ?
C10 C13 H13 108.3 . . ?
C10 C13 C95 111.35(19) . . ?
C10 C13 C15 110.25(19) . . ?
C95 C13 H13 108.3 . . ?
C95 C13 C15 110.17(17) . . ?
C15 C13 H13 108.3 . . ?
C21 C55 H55 119.3 . . ?
C20 C55 C21 121.4(2) . . ?
C20 C55 H55 119.3 . . ?
C7 C65 H65A 109.5 . . ?
C7 C65 H65B 109.5 . . ?
C7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C19 C75 H75 119.1 . . ?
C20 C75 C19 121.8(2) . . ?
C20 C75 H75 119.1 . . ?
C10 C83 H83 120.6(16) . . ?
C85 C83 C10 121.6(2) . . ?
C85 C83 H83 117.8(16) . . ?
C43 C85 H85 120.0 . . ?
C83 C85 C43 120.0(2) . . ?
C83 C85 H85 120.0 . . ?
C33 C89 H89A 109.5 . . ?
C33 C89 H89B 109.5 . . ?
C33 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C33 C91 H91A 109.5 . . ?
C33 C91 H91B 109.5 . . ?
C33 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C13 C95 H95A 109.5 . . ?
C13 C95 H95B 109.5 . . ?
C13 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C55 C20 C75 120.1(2) . . ?
C55 C20 H20 119.9 . . ?
C75 C20 H20 119.9 . . ?
C31 C9 H9A 109.5 . . ?
C31 C9 H9B 109.5 . . ?
C31 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C11 H11A 109.5 . . ?
C31 C11 H11B 109.5 . . ?
C31 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
C6 C3 C4 118.5(2) . . ?
C6 C3 C25 124.6(3) . . ?
C25 C3 C4 116.8(3) . . ?
C1B C1A C1F 121.6(8) . . ?
F8 C1A C1B 112.7(8) . . ?
F8 C1A C1F 125.5(8) . . ?
C1C C1B C1A 118.9(8) . . ?
F9 C1B C1A 119.7(9) . . ?
F9 C1B C1C 121.3(9) . . ?
C1B C1C H1C 119.5 . . ?
C1B C1C C1D 121.1(8) . . ?
C1D C1C H1C 119.5 . . ?
C1C C1D H1D 119.9 . . ?
C1C C1D C1E 120.1(8) . . ?
C1E C1D H1D 119.9 . . ?
C1D C1E H1E 120.1 . . ?
C1D C1E C1F 119.8(8) . . ?
C1F C1E H1E 120.1 . . ?
C1A C1F H1F 120.8 . . ?
C1E C1F C1A 118.3(8) . . ?
C1E C1F H1F 120.8 . . ?
C1I C5 C14 124.5(10) . . ?
F1 C5 C14 116.9(10) . . ?
F1 C5 C1I 118.5(11) . . ?
C5 C14 C18 117.9(9) . . ?
F2 C14 C5 112.5(10) . . ?
F2 C14 C18 129.5(11) . . ?
C14 C18 H18 120.9 . . ?
C14 C18 C1G 118.3(10) . . ?
C1G C18 H18 120.9 . . ?
C18 C1G H1G 118.7 . . ?
C1H C1G C18 122.6(11) . . ?
C1H C1G H1G 118.7 . . ?
C1G C1H H1H 120.4 . . ?
C1G C1H C1I 119.1(11) . . ?
C1I C1H H1H 120.4 . . ?
C5 C1I C1H 117.5(11) . . ?
C5 C1I H1I 121.3 . . ?
C1H C1I H1I 121.3 . . ?
C1O C1J C1K 120.4(13) . . ?
F3 C1J C1K 119.7(16) . . ?
F3 C1J C1O 119.9(17) . . ?
C1L C1K C1J 121.1(13) . . ?
F4 C1K C1J 118.5(15) . . ?
F4 C1K C1L 120.3(16) . . ?
C1K C1L H1L 120.7 . . ?
C1K C1L C1M 118.6(14) . . ?
C1M C1L H1L 120.7 . . ?
C1L C1M H1M 120.0 . . ?
C1N C1M C1L 120.0(14) . . ?
C1N C1M H1M 120.0 . . ?
C1M C1N H1N 119.5 . . ?
C1M C1N C1O 120.9(14) . . ?
C1O C1N H1N 119.5 . . ?
C1J C1O C1N 118.7(15) . . ?
C1J C1O H1O 120.7 . . ?
C1N C1O H1O 120.7 . . ?
O1_3 S1_3 O2_3 111.9(7) . . ?
O1_3 S1_3 O3_3 115.9(8) . . ?
O1_3 S1_3 C1_3 103.5(5) . . ?
O2_3 S1_3 O3_3 115.9(8) . . ?
O2_3 S1_3 C1_3 103.4(7) . . ?
O3_3 S1_3 C1_3 104.2(6) . . ?
F1_3 C1_3 S1_3 115.1(7) . . ?
F1_3 C1_3 F3_3 103.7(9) . . ?
F2_3 C1_3 S1_3 115.0(6) . . ?
F2_3 C1_3 F1_3 105.3(8) . . ?
F2_3 C1_3 F3_3 104.3(8) . . ?
F3_3 C1_3 S1_3 112.3(7) . . ?
F1_4 C1_4 F2_4 108.9(5) . . ?
F1_4 C1_4 F3_4 107.8(4) . . ?
F1_4 C1_4 S1_4 111.7(4) . . ?
F2_4 C1_4 S1_4 110.9(4) . . ?
F3_4 C1_4 F2_4 105.2(5) . . ?
F3_4 C1_4 S1_4 112.1(4) . . ?
O1_4 S1_4 C1_4 102.2(3) . . ?
O2_4 S1_4 C1_4 102.3(3) . . ?
O2_4 S1_4 O1_4 114.1(3) . . ?
O3_4 S1_4 C1_4 104.2(3) . . ?
O3_4 S1_4 O1_4 113.9(3) . . ?
O3_4 S1_4 O2_4 117.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 N2 C1 9.25(13) . . . . ?
P1 P2 N2 C8 -150.24(12) . . . . ?
P1 P2 C4 C3 60.04(19) . . . . ?
P1 N1 C1 N2 -0.7(2) . . . . ?
P1 N1 C1 C22 -179.08(12) . . . . ?
P1 N1 C16 C21 -69.48(19) . . . . ?
P1 N1 C16 C19 105.67(17) . . . . ?
P1 C2 C6 C17 -107.41(19) . . . . ?
P1 C2 C6 C3 71.2(2) . . . . ?
P2 P1 N1 C1 5.87(13) . . . . ?
P2 P1 N1 C16 -176.45(12) . . . . ?
P2 P1 C2 C6 -55.36(17) . . . . ?
P2 N2 C1 N1 -7.2(2) . . . . ?
P2 N2 C1 C22 171.24(12) . . . . ?
P2 N2 C8 C10 -81.81(19) . . . . ?
P2 N2 C8 C12 92.79(18) . . . . ?
P2 C4 C3 C6 -71.9(3) . . . . ?
P2 C4 C3 C25 107.3(3) . . . . ?
N2 P2 C4 C3 153.37(17) . . . . ?
N2 C8 C10 C13 -5.4(3) . . . . ?
N2 C8 C10 C83 174.23(18) . . . . ?
N2 C8 C12 C31 5.1(3) . . . . ?
N2 C8 C12 C43 -172.98(18) . . . . ?
N1 P1 C2 C6 -148.75(16) . . . . ?
N1 C16 C21 C33 -4.7(3) . . . . ?
N1 C16 C21 C55 175.39(17) . . . . ?
N1 C16 C19 C7 3.0(3) . . . . ?
N1 C16 C19 C75 -176.21(18) . . . . ?
C22 C24 C28 C32 -1.2(3) . . . . ?
C22 C26 C30 C32 -0.8(3) . . . . ?
C1 N2 C8 C10 118.8(2) . . . . ?
C1 N2 C8 C12 -66.6(2) . . . . ?
C1 N1 C16 C21 108.0(2) . . . . ?
C1 N1 C16 C19 -76.8(2) . . . . ?
C1 C22 C24 C28 -179.46(16) . . . . ?
C1 C22 C26 C30 -179.56(16) . . . . ?
C24 C22 C1 N2 125.12(18) . . . . ?
C24 C22 C1 N1 -56.5(2) . . . . ?
C24 C22 C26 C30 0.2(3) . . . . ?
C24 C28 C32 C30 0.7(3) . . . . ?
C24 C28 C32 C34 179.8(2) . . . . ?
C2 P1 N1 C1 105.00(15) . . . . ?
C2 P1 N1 C16 -77.32(15) . . . . ?
C2 C6 C3 C4 -0.5(3) . . . . ?
C2 C6 C3 C25 -179.6(3) . . . . ?
C16 N1 C1 N2 -178.12(15) . . . . ?
C16 N1 C1 C22 3.5(3) . . . . ?
C16 C21 C33 C89 114.1(2) . . . . ?
C16 C21 C33 C91 -122.7(2) . . . . ?
C16 C21 C55 C20 0.4(3) . . . . ?
C16 C19 C75 C20 1.6(3) . . . . ?
C26 C22 C1 N2 -55.1(2) . . . . ?
C26 C22 C1 N1 123.22(18) . . . . ?
C26 C22 C24 C28 0.8(3) . . . . ?
C26 C30 C32 C28 0.4(3) . . . . ?
C26 C30 C32 C34 -178.8(2) . . . . ?
C21 C16 C19 C7 177.83(18) . . . . ?
C21 C16 C19 C75 -1.3(3) . . . . ?
C21 C55 C20 C75 -0.1(4) . . . . ?
C8 N2 C1 N1 151.36(16) . . . . ?
C8 N2 C1 C22 -30.2(2) . . . . ?
C8 C10 C13 C95 -123.6(2) . . . . ?
C8 C10 C13 C15 113.8(2) . . . . ?
C8 C10 C83 C85 -1.5(3) . . . . ?
C8 C12 C31 C9 140.2(2) . . . . ?
C8 C12 C31 C11 -94.7(2) . . . . ?
C8 C12 C43 C85 -1.3(3) . . . . ?
C33 C21 C55 C20 -179.5(2) . . . . ?
C10 C8 C12 C31 179.53(19) . . . . ?
C10 C8 C12 C43 1.4(3) . . . . ?
C10 C83 C85 C43 1.6(4) . . . . ?
C12 C8 C10 C13 -179.71(19) . . . . ?
C12 C8 C10 C83 -0.1(3) . . . . ?
C12 C43 C85 C83 -0.2(4) . . . . ?
C7 C19 C75 C20 -177.6(2) . . . . ?
C19 C16 C21 C33 -179.74(18) . . . . ?
C19 C16 C21 C55 0.4(3) . . . . ?
C19 C75 C20 C55 -0.9(4) . . . . ?
C31 C12 C43 C85 -179.5(2) . . . . ?
C4 P2 N2 C1 -89.44(16) . . . . ?
C4 P2 N2 C8 111.08(15) . . . . ?
C43 C12 C31 C9 -41.7(3) . . . . ?
C43 C12 C31 C11 83.3(2) . . . . ?
C13 C10 C83 C85 178.2(2) . . . . ?
C55 C21 C33 C89 -66.0(2) . . . . ?
C55 C21 C33 C91 57.1(2) . . . . ?
C65 C7 C19 C16 -119.1(2) . . . . ?
C65 C7 C19 C75 60.1(3) . . . . ?
C71 C7 C19 C16 118.7(2) . . . . ?
C71 C7 C19 C75 -62.1(2) . . . . ?
C83 C10 C13 C95 56.8(3) . . . . ?
C83 C10 C13 C15 -65.8(3) . . . . ?
C17 C6 C3 C4 177.9(2) . . . . ?
C17 C6 C3 C25 -1.2(4) . . . . ?
C1A C1B C1C C1D 0.5(11) . . . . ?
C1B C1A C1F C1E -1(2) . . . . ?
C1B C1C C1D C1E -2.4(14) . . . . ?
C1C C1D C1E C1F 2.5(19) . . . . ?
C1D C1E C1F C1A -1(2) . . . . ?
C1F C1A C1B C1C 1.3(17) . . . . ?
C1F C1A C1B F9 -177.7(18) . . . . ?
F8 C1A C1B C1C -174.8(15) . . . . ?
F8 C1A C1B F9 6.2(17) . . . . ?
F8 C1A C1F C1E 174.4(17) . . . . ?
F9 C1B C1C C1D 179.5(14) . . . . ?
C5 C14 C18 C1G -0.3(15) . . . . ?
C14 C5 C1I C1H -3(3) . . . . ?
C14 C18 C1G C1H 1(3) . . . . ?
C18 C1G C1H C1I -3(3) . . . . ?
C1G C1H C1I C5 4(3) . . . . ?
C1I C5 C14 C18 1.4(15) . . . . ?
C1I C5 C14 F2 -176.0(18) . . . . ?
F1 C5 C14 C18 -179.1(16) . . . . ?
F1 C5 C14 F2 3.5(16) . . . . ?
F1 C5 C1I C1H 177(2) . . . . ?
F2 C14 C18 C1G 176.5(17) . . . . ?
C1J C1K C1L C1M 1(2) . . . . ?
C1K C1J C1O C1N -4(5) . . . . ?
C1K C1L C1M C1N 1(4) . . . . ?
C1L C1M C1N C1O -5(6) . . . . ?
C1M C1N C1O C1J 6(7) . . . . ?
C1O C1J C1K C1L 1(3) . . . . ?
C1O C1J C1K F4 177(3) . . . . ?
F3 C1J C1K C1L -179(3) . . . . ?
F3 C1J C1K F4 -2(3) . . . . ?
F3 C1J C1O C1N 176(4) . . . . ?
F4 C1K C1L C1M -176(3) . . . . ?
O1_3 S1_3 C1_3 F1_3 -60.1(11) . . . . ?
O1_3 S1_3 C1_3 F2_3 62.6(10) . . . . ?
O1_3 S1_3 C1_3 F3_3 -178.3(9) . . . . ?
O2_3 S1_3 C1_3 F1_3 -176.9(10) . . . . ?
O2_3 S1_3 C1_3 F2_3 -54.2(10) . . . . ?
O2_3 S1_3 C1_3 F3_3 64.9(10) . . . . ?
O3_3 S1_3 C1_3 F1_3 61.5(11) . . . . ?
O3_3 S1_3 C1_3 F2_3 -175.8(9) . . . . ?
O3_3 S1_3 C1_3 F3_3 -56.7(10) . . . . ?
F1_4 C1_4 S1_4 O1_4 -69.9(5) . . . . ?
F1_4 C1_4 S1_4 O2_4 48.4(5) . . . . ?
F1_4 C1_4 S1_4 O3_4 171.3(5) . . . . ?
F2_4 C1_4 S1_4 O1_4 168.4(4) . . . . ?
F2_4 C1_4 S1_4 O2_4 -73.3(5) . . . . ?
F2_4 C1_4 S1_4 O3_4 49.6(5) . . . . ?
F3_4 C1_4 S1_4 O1_4 51.2(5) . . . . ?
F3_4 C1_4 S1_4 O2_4 169.5(4) . . . . ?
F3_4 C1_4 S1_4 O3_4 -67.6(5) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 247.9 58.6 '1 C6H4F2'
2 0.500 0.500 0.500 247.9 58.6 '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 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_jw_005
_database_code_depnum_ccdc_archive 'CCDC 2480363'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 N4 P2, 0.625[C6H14]'
_chemical_formula_sum            'C67.76 H90.76 N4 P2'
_chemical_formula_weight         1023.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C79H117N4P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.09990(10)
_cell_length_b                   14.60520(10)
_cell_length_c                   41.8681(4)
_cell_angle_alpha                85.4330(10)
_cell_angle_beta                 87.2380(10)
_cell_angle_gamma                68.4110(10)
_cell_volume                     6856.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57715
_cell_measurement_temperature    288(5)
_cell_measurement_theta_max      74.7480
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2221
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 4 13 0.1425
-9 4 -13 0.1292
9 -4 -13 0.1603
11 4 1 0.1729
-3 10 -20 0.1264
-3 10 22 0.1474
-11 -4 -1 0.1442
3 -10 -22 0.1697
0 15 1 0.1358
3 13 22 0.1530
9 11 -12 0.1493
3 13 -20 0.1327
-3 -13 -22 0.1642
-9 -11 -14 0.1541
-9 -11 12 0.1679
0 0 1 0.0742
0 0 -1 0.0493
-1 0 2 0.1160
1 0 -2 0.1608
0 -1 2 0.1126
1 0 2 0.1614
1 1 2 0.1250
-1 -1 -2 0.1426
-1 0 -2 0.1315
0 -2 -1 0.1600
0 2 1 0.1352

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.124
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
-9.0069 3.9894 13.0152 -0.2962 -1.1696 -0.9522
-8.9970 3.9887 -13.0106 0.6550 -1.0345 -0.9323
9.0069 -3.9894 -13.0152 0.2962 1.1696 0.9522
11.0020 4.0043 0.9739 -0.1728 1.3863 0.1457
-2.9931 9.9870 -20.0427 0.8724 -0.2200 -1.2788
-3.0090 9.9882 21.9989 -0.6641 -0.4383 -1.3111
-11.0020 -4.0043 -0.9739 0.1728 -1.3863 -0.1457
3.0090 -9.9882 -21.9989 0.6641 0.4383 1.3111
-0.0004 14.9848 0.9600 0.1035 0.0699 -1.6971
2.9923 12.9897 21.9818 -0.7307 0.3248 -1.3237
9.0065 10.9953 -12.0552 0.3997 1.2395 -0.7448
3.0082 12.9885 -20.0597 0.8057 0.5431 -1.2915
-2.9923 -12.9897 -21.9818 0.7307 -0.3248 1.3237
-8.9967 -10.9961 -13.9706 0.5514 -1.1044 0.7648
-9.0065 -10.9953 12.0552 -0.3997 -1.2395 0.7448
-0.0004 0.0000 1.0010 -0.0366 -0.0052 -0.0008
0.0004 -0.0000 -1.0010 0.0366 0.0052 0.0008
-1.0010 -0.0007 2.0034 -0.0574 -0.1351 -0.0560
1.0010 0.0007 -2.0034 0.0574 0.1351 0.0560
-0.0008 -0.9989 2.0047 -0.0825 -0.0154 0.1116
0.9995 0.0008 2.0005 -0.0889 0.1143 0.0529
0.9995 0.9998 1.9978 -0.0796 0.1193 -0.0602
-0.9995 -0.9998 -1.9978 0.0796 -0.1193 0.0602
-0.9995 -0.0008 -2.0005 0.0889 -0.1143 -0.0529
0.0004 -1.9980 -0.9955 0.0179 -0.0048 0.2269
-0.0004 1.9980 0.9955 -0.0179 0.0048 -0.2269

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            194965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.261
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  68.00   0.50    1.00    --   62.87-132.00 153.00   52
  2  ω     40.00  66.00   0.50    1.00    --   62.87-138.00 -22.00   52
  3  ω    -68.00 -23.00   0.50    1.00    --  -63.67 138.00  38.00   90
  4  ω    -95.00 -68.00   0.50    1.00    --  -63.67 132.00-137.00   54
  5  ω    -64.00 -21.00   0.50    1.00    --  -63.67 132.00-137.00   86
  6  ω   -115.00 -90.00   0.50    1.00    --  -73.66-132.00 153.00   50
  7  ω   -105.00 -69.00   0.50    1.00    --  -73.66 132.00-137.00   72
  8  ω   -114.00 -80.00   0.50    1.00    --  -73.66-138.00 -22.00   68
  9  ω   -109.00 -72.00   0.50    1.00    --  -73.66 138.00  38.00   74
 10  ω     70.00 106.00   0.50    1.00    --   75.39-132.00 153.00   72
 11  ω     73.00 108.00   0.50    1.00    --   75.39 138.00  38.00   70
 12  ω     46.00  71.00   0.50    1.00    --   75.95-132.00 153.00   50
 13  ω     49.00  74.00   0.50    1.00    --   75.95-138.00 -22.00   50
 14  ω   -118.00 -93.00   0.50    1.00    --  -76.59-132.00 153.00   50
 15  ω   -116.00 -91.00   0.50    1.00    --  -76.59-138.00 -22.00   50
 16  ω   -102.00 -71.00   0.50    1.00    --  -76.59 132.00-137.00   62
 17  ω   -111.00 -73.00   0.50    1.00    --  -76.59 138.00  38.00   76
 18  ω     21.00  76.00   0.50    1.00    --   62.87-125.00-180.00  110
 19  ω     27.00  79.00   0.50    1.00    --   62.87   0.00-150.00  104
 20  ω     34.00  60.00   0.50    1.00    --   62.87 -95.00   0.00   52
 21  ω     31.00  68.00   0.50    1.00    --   62.87 -95.00-150.00   74
 22  ω     28.00  56.00   0.50    1.00    --   62.87 -95.00  60.00   56
 23  ω     37.00  87.00   0.50    1.00    --   62.87  15.00 120.00  100
 24  ω     45.00 106.00   0.50    1.00    --   62.87  15.00-120.00  122
 25  ω    -81.00 -22.00   0.50    1.00    --  -63.67 125.00-180.00  118
 26  ω   -106.00 -69.00   0.50    1.00    --  -63.67 -15.00 -30.00   74
 27  ω    -60.00 -33.00   0.50    1.00    --  -63.67 -15.00 -30.00   54
 28  ω   -104.00 -56.00   0.50    1.00    --  -63.67 -15.00 -90.00   96
 29  ω    -90.00 -26.00   0.50    1.00    --  -63.67 125.00 -60.00  128
 30  ω     38.00  84.00   0.50    1.00    --   75.39 -95.00 150.00   92
 31  ω     49.00  77.00   0.50    1.00    --   75.39 -95.00-120.00   56
 32  ω     38.00  63.00   0.50    1.00    --   75.39 -95.00 -60.00   50
 33  ω     49.00  75.00   0.50    1.00    --   75.39 -95.00   0.00   52
 34  ω     48.00  73.00   0.50    1.00    --   75.39-138.00 -22.00   50
 35  ω    -91.00 -66.00   0.50    1.00    --  -78.25 102.00 148.03   50
 36  ω   -116.00 -90.00   0.50    1.00    --  -78.25 -45.00  25.22   52
 37  ω   -112.00 -87.00   0.50    1.00    --  -78.25 -82.00 174.85   50
 38  ω   -103.00 -77.00   0.50    1.00    --  -78.25 121.00 -16.26   52
 39  ω   -109.00 -81.00   0.50    1.00    --  -78.25 -85.00 157.40   56
 40  ω   -109.00 -59.00   0.50    1.00    --  -78.25 130.00-125.62  100
 41  ω   -109.00 -82.00   0.50    1.00    --  -78.25 130.00-118.56   54
 42  ω   -110.00 -82.00   0.50    1.00    --  -78.25 -91.00 -43.58   56
 43  ω    -97.00 -71.00   0.50    1.00    --  -78.25 119.00   6.43   52
 44  ω    -75.00 -50.00   0.50    1.00    --  -78.25  89.00-174.20   50
 45  ω   -102.00 -50.00   0.50    1.00    --  -78.25 122.00  33.24  104
 46  ω    -61.00 -36.00   0.50    1.00    --  -78.25  56.00 -24.98   50
 47  ω    -62.00 -37.00   0.50    1.00    --  -78.25  57.00 -35.75   50
 48  ω   -120.00 -94.00   0.50    1.00    --  -78.25 -43.00 174.76   52
 49  ω    -76.00 -51.00   0.50    1.00    --  -78.25  98.00-116.18   50
 50  ω    -66.00 -41.00   0.50    1.00    --  -78.25  60.00  26.63   50
 51  ω   -113.00 -88.00   0.50    1.00    --  -78.25 -85.00  53.68   50
 52  ω    -66.00 -37.00   0.50    1.00    --  -78.25  61.00  64.44   58
 53  ω    -63.00 -38.00   0.50    1.00    --  -78.25  58.00  83.64   50
 54  ω    -85.00 -60.00   0.50    1.00    --  -78.25 112.00  86.19   50
 55  ω   -101.00 -76.00   0.50    1.00    --  -78.25 130.00 154.68   50
 56  ω    -87.00 -62.00   0.50    1.00    --  -78.25 113.00   6.30   50
 57  ω   -116.00 -64.00   0.50    1.00    --  -78.25 141.00 -51.71  104
 58  ω   -116.00 -86.00   0.50    1.00    --  -78.25 141.00-102.03   60
 59  ω    -77.00 -43.00   0.50    1.00    --  -78.25  87.00 -45.85   68
 60  ω   -113.00 -80.00   0.50    1.00    --  -78.25 136.00  -0.80   66
 61  ω   -106.00 -81.00   0.50    1.00    --  -78.25 -83.00 -42.82   50
 62  ω    -63.00 -38.00   0.50    1.00    --  -78.25  60.00 131.02   50
 63  ω    -77.00 -52.00   0.50    1.00    --  -78.25 113.00 175.80   50
 64  ω    -69.00 -44.00   0.50    1.00    --  -78.25  64.00  40.00   50
 65  ω    -82.00 -55.00   0.50    1.00    --  -78.25 116.00  48.48   54
 66  ω    -61.00 -36.00   0.50    1.00    --  -78.25  56.00-129.33   50
 67  ω     61.00 125.00   0.50    1.00    --   79.75  21.00 -68.44  128
 68  ω     75.00 100.00   0.50    1.00    --   79.75-114.00 -47.13   50
 69  ω     66.00  96.00   0.50    1.00    --   79.75  22.00 120.32   60
 70  ω     41.00  66.00   0.50    1.00    --   79.75-114.00 -47.13   50
 71  ω     48.00  93.00   0.50    1.00    --   79.75-112.00  21.76   90
 72  ω     57.00 117.00   0.50    1.00    --   79.75   7.00 114.67  120
 73  ω     85.00 116.00   0.50    1.00    --   79.75   9.00-113.43   62
 74  ω     59.00 111.00   0.50    1.00    --   79.75-131.00-130.13  104
 75  ω     46.00  78.00   0.50    1.00    --   79.75   9.00-113.43   64
 76  ω     49.00  76.00   0.50    1.00    --   79.75  -4.00 146.67   54
 77  ω     56.00  95.00   0.50    1.00    --   79.75-110.00  14.10   78
 78  ω     51.00  76.00   0.50    1.00    --   79.75  18.00 101.51   50
 79  ω     57.00  82.00   0.50    1.00    --   79.75  -4.00  25.66   50
 80  ω     62.00 124.00   0.50    1.00    --   79.75  21.00  22.86  124
 81  ω     64.00  98.00   0.50    1.00    --   79.75-129.00-166.04   68
 82  ω     56.00 109.00   0.50    1.00    --   79.75-128.00 -62.77  106
 83  ω     73.00  98.00   0.50    1.00    --   79.75  21.00  95.81   50
 84  ω     70.00 108.00   0.50    1.00    --   79.75-126.00 176.87   76
 85  ω     62.00  87.00   0.50    1.00    --   79.75  21.00 174.36   50
 86  ω     98.00 124.00   0.50    1.00    --   79.75  17.00  -2.89   52
 87  ω     37.00  65.00   0.50    1.00    --   79.75-126.00 176.87   56
 88  ω     84.00 116.00   0.50    1.00    --   79.75  -2.00-154.71   64
 89  ω     41.00  74.00   0.50    1.00    --   79.75  -2.00-154.71   66
 90  ω     38.00 107.00   0.50    1.00    --   79.75-130.00 -85.10  138
 91  ω     77.00 113.00   0.50    1.00    --   79.75  22.00 -31.05   72
 92  ω     66.00 102.00   0.50    1.00    --   79.75  23.00-154.53   72
 93  ω     96.00 121.00   0.50    1.00    --   79.75  20.00 115.72   50
 94  ω     86.00 111.00   0.50    1.00    --   79.75  22.00-137.12   50
 95  ω     41.00  67.00   0.50    1.00    --   79.75  -4.00 -75.85   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0158379000
_diffrn_orient_matrix_UB_12      0.0092494000
_diffrn_orient_matrix_UB_13      -0.0365524000
_diffrn_orient_matrix_UB_21      0.1246373000
_diffrn_orient_matrix_UB_22      0.0049986000
_diffrn_orient_matrix_UB_23      -0.0051468000
_diffrn_orient_matrix_UB_31      0.0545092000
_diffrn_orient_matrix_UB_32      -0.1132040000
_diffrn_orient_matrix_UB_33      -0.0007428000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22003
_reflns_number_total             27739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         27739
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²+0.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68B-C69B \\sim C68B-C67 \\sim C68A-C67 \\sim C68A-C70A \\sim C68A-C69A \\sim
C70-C63 \\sim C70-C69 ~
 C70-C68
 with sigma of 0.02
 C68-C69 \\sim C1B-C1A
 with sigma of 0.02
 C68-C1A \\sim C1A-C70
 with sigma of 0.02
 C1B-C69 \\sim C69-C70
 with sigma of 0.02
3. Others
 Sof(C68B)=Sof(H68B)=Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70B)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(1)
 Sof(C68A)=Sof(H68E)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C69A)=
 Sof(H69G)=Sof(H69H)=Sof(H69I)=FVAR(1)
 Sof(C70)=Sof(H70)=Sof(C69)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C68)=Sof(H68A)=
 Sof(H68C)=Sof(H68D)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C80(H80), C21(H21), C114(H114), C01O(H01O), C83(H83), C102(H102),
 C18(H18), C30(H30), C02F(H02F), C52(H52), C70(H70), C68B(H68B), C49(H49),
 C99(H99), C111(H111), C68A(H68E), C1C(H1C)
4.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C6(H6), C56(H56), C7(H7), C41(H41), C11(H11), C57(H57), C59(H59),
 C91(H91), C10(H10), C40(H40), C90(H90), C37(H37), C76(H76), C87(H87), C16(H16),
  C15(H15), C14(H14), C96(H96), C26(H26), C38(H38), C95(H95), C47(H47),
 C88(H88), C46(H46), C77(H77), C78(H78), C97(H97), C45(H45), C02K(H02K),
 C28(H28), C02P(H02P), C27(H27), C02X(H02X), C64(H64), C66(H66), C65(H65),
 C107(H107), C109(H109), C108(H108)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C81(H81A,H81B,H81C), C92(H92A,H92B,
 H92C), C42(H42A,H42B,H42C), C34(H34A,H34B,H34C), C22(H22A,H22B,H22C),
 C115(H11A,H11B,H11C), C35(H35A,H35B,H35C), C032(H03A,H03B,H03C), C23(H23A,H23B,
 H23C), C035(H03D,H03E,H03F), C82(H82A,H82B,H82C), C53(H53A,H53B,H53C),
 C116(H11D,H11E,H11F), C84(H84A,H84B,H84C), C19(H19A,H19B,H19C), C103(H10A,H10B,
 H10C), C85(H85A,H85B,H85C), C03F(H03G,H03H,H03I), C20(H20A,H20B,H20C),
 C104(H10D,H10E,H10F), C03J(H03J,H03K,H03L), C54(H54A,H54B,H54C), C112(H11G,
 H11H,H11I), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C100(H10G,H10H,H10I),
 C113(H11J,H11K,H11L), C50(H50A,H50B,H50C), C69B(H69A,H69B,H69C), C69(H69D,H69E,
 H69F), C68(H68A,H68C,H68D), C101(H10J,H10K,H10L), C51(H51A,H51B,H51C),
 C70B(H70A,H70B,H70C), C70A(H70D,H70E,H70F), C69A(H69G,H69H,H69I), C1A(H1AA,
 H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
;
_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 0.49882(3) 0.02822(3) 0.15149(2) 0.06123(11) Uani 1 1 d . . . . .
P4 P 0.48947(4) -0.47782(3) 0.34957(2) 0.06226(11) Uani 1 1 d . . . . .
P2 P 0.44433(4) -0.05232(3) 0.12212(2) 0.06459(12) Uani 1 1 d . . . . .
P3 P 0.40376(4) -0.57553(3) 0.35446(2) 0.06914(12) Uani 1 1 d . . . . .
N7 N 0.35149(11) -0.37218(8) 0.34677(3) 0.0580(3) Uani 1 1 d . . . . .
N1 N 0.36184(10) 0.13554(8) 0.14814(3) 0.0572(3) Uani 1 1 d . . . . .
N3 N 0.55417(11) -0.16890(8) 0.12336(3) 0.0592(3) Uani 1 1 d . . . . .
N2 N 0.49194(12) 0.20318(9) 0.12825(3) 0.0626(3) Uani 1 1 d . . . . .
N4 N 0.66665(12) -0.12558(9) 0.15596(3) 0.0653(3) Uani 1 1 d . . . . .
N8 N 0.42950(12) -0.32815(9) 0.38832(3) 0.0643(3) Uani 1 1 d . . . . .
N5 N 0.51057(11) -0.69192(8) 0.35203(3) 0.0643(3) Uani 1 1 d . . . . .
N6 N 0.66236(12) -0.63675(9) 0.34772(3) 0.0649(3) Uani 1 1 d . . . . .
C2 C 0.65541(13) -0.19563(10) 0.14138(3) 0.0564(3) Uani 1 1 d . . . . .
C5 C 0.30956(13) 0.31525(10) 0.15367(4) 0.0585(3) Uani 1 1 d . . . . .
C1 C 0.39004(13) 0.21928(10) 0.14192(4) 0.0565(3) Uani 1 1 d . . . . .
C4 C 0.35428(13) -0.29895(10) 0.36551(3) 0.0564(3) Uani 1 1 d . . . . .
C36 C 0.73584(13) -0.30160(10) 0.14455(4) 0.0598(3) Uani 1 1 d . . . . .
C55 C 0.27927(13) -0.19427(10) 0.35656(4) 0.0585(3) Uani 1 1 d . . . . .
C3 C 0.63082(13) -0.71128(10) 0.34728(4) 0.0585(3) Uani 1 1 d . . . . .
C86 C 0.70906(13) -0.81391(10) 0.33992(4) 0.0618(3) Uani 1 1 d . . . . .
C74 C 0.24579(14) -0.36768(10) 0.33122(4) 0.0624(4) Uani 1 1 d . . . . .
C00M C 0.53853(15) -0.23697(10) 0.10213(4) 0.0631(4) Uani 1 1 d . . . . .
C12 C 0.24197(13) 0.13765(10) 0.14703(4) 0.0618(4) Uani 1 1 d . . . . .
C60 C 0.27730(17) -0.15630(11) 0.32533(4) 0.0713(4) Uani 1 1 d . . . . .
H60 H 0.321305 -0.197076 0.309639 0.086 Uiso 1 1 calc R U . . .
C24 C 0.55280(14) 0.26984(11) 0.12501(4) 0.0643(4) Uani 1 1 d . . . . .
C6 C 0.26444(15) 0.32132(12) 0.18458(4) 0.0679(4) Uani 1 1 d . . . . .
H6 H 0.280339 0.264090 0.197915 0.082 Uiso 1 1 calc R U . . .
C43 C 0.77073(15) -0.13515(11) 0.17271(5) 0.0722(4) Uani 1 1 d . . . . .
C56 C 0.21369(15) -0.13053(12) 0.37945(4) 0.0689(4) Uani 1 1 d . . . . .
H56 H 0.214708 -0.153625 0.400828 0.083 Uiso 1 1 calc R U . . .
C93 C 0.78159(15) -0.64179(11) 0.34630(5) 0.0686(4) Uani 1 1 d . . . . .
C62 C 0.46126(16) -0.26362(12) 0.40625(4) 0.0699(4) Uani 1 1 d . . . . .
C8 C 0.16759(16) 0.49862(12) 0.17687(5) 0.0763(5) Uani 1 1 d . . . . .
C25 C 0.60846(14) 0.28811(12) 0.15089(4) 0.0689(4) Uani 1 1 d . . . . .
C7 C 0.19549(17) 0.41186(13) 0.19608(5) 0.0772(5) Uani 1 1 d . . . . .
H7 H 0.167392 0.414274 0.217190 0.093 Uiso 1 1 calc R U . . .
C41 C 0.72861(17) -0.35707(12) 0.17182(5) 0.0783(5) Uani 1 1 d . . . . .
H41 H 0.674881 -0.328083 0.188063 0.094 Uiso 1 1 calc R U . . .
C11 C 0.28400(15) 0.40325(11) 0.13434(5) 0.0704(4) Uani 1 1 d . . . . .
H11 H 0.314755 0.401755 0.113513 0.085 Uiso 1 1 calc R U . . .
C75 C 0.14715(15) -0.37126(12) 0.34955(5) 0.0732(4) Uani 1 1 d . . . . .
C58 C 0.14357(16) 0.00553(12) 0.33933(5) 0.0773(5) Uani 1 1 d . . . . .
C105 C 0.46422(15) -0.77075(11) 0.35884(5) 0.0701(4) Uani 1 1 d . . . . .
C39 C 0.88203(15) -0.50227(12) 0.15287(5) 0.0790(5) Uani 1 1 d . . . . .
C79 C 0.24602(18) -0.36670(12) 0.29744(4) 0.0745(4) Uani 1 1 d . . . . .
C13 C 0.18978(15) 0.10831(12) 0.17481(5) 0.0724(4) Uani 1 1 d . . . . .
C57 C 0.14690(16) -0.03285(12) 0.37057(5) 0.0773(5) Uani 1 1 d . . . . .
H57 H 0.102903 0.008114 0.386213 0.093 Uiso 1 1 calc R U . . .
C94 C 0.83271(17) -0.62014(13) 0.31723(5) 0.0775(5) Uani 1 1 d . . . . .
C59 C 0.21078(18) -0.05827(13) 0.31690(5) 0.0814(5) Uani 1 1 d . . . . .
H59 H 0.211277 -0.034688 0.295619 0.098 Uiso 1 1 calc R U . . .
C17 C 0.18172(15) 0.16277(12) 0.11786(5) 0.0739(4) Uani 1 1 d . . . . .
C89 C 0.85145(17) -1.00543(12) 0.32404(6) 0.0834(5) Uani 1 1 d . . . . .
C01B C 0.58096(18) -0.23568(13) 0.07047(4) 0.0781(5) Uani 1 1 d . . . . .
C91 C 0.73056(17) -0.83665(12) 0.30874(5) 0.0781(5) Uani 1 1 d . . . . .
H91 H 0.697991 -0.787871 0.292547 0.094 Uiso 1 1 calc R U . . .
C10 C 0.21289(17) 0.49251(12) 0.14625(5) 0.0781(5) Uani 1 1 d . . . . .
H10 H 0.195518 0.549979 0.132970 0.094 Uiso 1 1 calc R U . . .
C33 C 0.59733(16) 0.24789(13) 0.18483(4) 0.0727(4) Uani 1 1 d . . . . .
H33 H 0.537500 0.217342 0.184927 0.087 Uiso 1 1 calc R U . . .
C01F C 0.47849(17) -0.29856(13) 0.11371(5) 0.0746(4) Uani 1 1 d . . . . .
C44 C 0.77019(19) -0.14615(12) 0.20597(5) 0.0830(5) Uani 1 1 d . . . . .
C29 C 0.56613(18) 0.30845(14) 0.09361(5) 0.0793(5) Uani 1 1 d . . . . .
C80 C 0.3515(2) -0.36860(14) 0.27636(4) 0.0845(5) Uani 1 1 d . . . . .
H80 H 0.411373 -0.361529 0.289896 0.101 Uiso 1 1 calc R U . . .
C40 C 0.80075(19) -0.45665(13) 0.17565(5) 0.0877(6) Uani 1 1 d . . . . .
H40 H 0.793041 -0.492937 0.194339 0.105 Uiso 1 1 calc R U . . .
C90 C 0.80099(18) -0.93240(14) 0.30065(5) 0.0883(6) Uani 1 1 d . . . . .
H90 H 0.813600 -0.946511 0.279211 0.106 Uiso 1 1 calc R U . . .
C21 C 0.25174(18) 0.07578(14) 0.20648(5) 0.0830(5) Uani 1 1 d . . . . .
H21 H 0.325432 0.089292 0.204642 0.100 Uiso 1 1 calc R U . . .
C114 C 0.41311(18) -0.75843(15) 0.29982(5) 0.0858(5) Uani 1 1 d . . . . .
H114 H 0.465694 -0.720728 0.298115 0.103 Uiso 1 1 calc R U . . .
C63 C 0.4220(2) -0.25459(15) 0.43831(5) 0.0851(5) Uani 1 1 d D . . . .
C01O C 0.42664(18) -0.29596(15) 0.14724(5) 0.0836(5) Uani 1 1 d . . . . .
H01O H 0.462516 -0.260565 0.159756 0.100 Uiso 1 1 calc R U . . .
C48 C 0.86602(17) -0.12177(14) 0.15540(6) 0.0846(5) Uani 1 1 d . . . . .
C106 C 0.41656(16) -0.80101(13) 0.33405(5) 0.0785(5) Uani 1 1 d . . . . .
C37 C 0.81699(18) -0.34721(14) 0.12144(5) 0.0868(5) Uani 1 1 d . . . . .
H37 H 0.823863 -0.311346 0.102579 0.104 Uiso 1 1 calc R U . . .
C76 C 0.04873(18) -0.37206(15) 0.33343(7) 0.0934(6) Uani 1 1 d . . . . .
H76 H -0.017130 -0.374579 0.345331 0.112 Uiso 1 1 calc R U . . .
C83 C 0.14266(19) -0.37813(17) 0.38566(5) 0.0893(5) Uani 1 1 d . . . . .
H83 H 0.220365 -0.383220 0.393124 0.107 Uiso 1 1 calc R U . . .
C87 C 0.7594(2) -0.88741(13) 0.36329(5) 0.0918(6) Uani 1 1 d . . . . .
H87 H 0.747148 -0.873732 0.384772 0.110 Uiso 1 1 calc R U . . .
C16 C 0.06634(18) 0.16155(15) 0.11784(6) 0.0934(6) Uani 1 1 d . . . . .
H16 H 0.023976 0.179399 0.098940 0.112 Uiso 1 1 calc R U . . .
C15 C 0.01480(19) 0.13495(17) 0.14476(7) 0.1008(7) Uani 1 1 d . . . . .
H15 H -0.061968 0.135052 0.144114 0.121 Uiso 1 1 calc R U . . .
C14 C 0.07539(19) 0.10821(15) 0.17259(7) 0.0940(6) Uani 1 1 d . . . . .
H14 H 0.039354 0.089275 0.190699 0.113 Uiso 1 1 calc R U . . .
C96 C 1.0037(2) -0.62798(19) 0.34622(7) 0.1071(7) Uani 1 1 d . . . . .
H96 H 1.078023 -0.622707 0.346157 0.129 Uiso 1 1 calc R U . . .
C26 C 0.67858(18) 0.34591(16) 0.14469(5) 0.0879(5) Uani 1 1 d . . . . .
H26 H 0.716684 0.358990 0.161546 0.106 Uiso 1 1 calc R U . . .
C38 C 0.88920(19) -0.44612(15) 0.12570(6) 0.0947(6) Uani 1 1 d . . . . .
H38 H 0.943921 -0.474943 0.109636 0.114 Uiso 1 1 calc R U . . .
C67 C 0.53811(18) -0.21773(15) 0.39309(5) 0.0836(5) Uani 1 1 d D . . . .
C110 C 0.46257(19) -0.80771(15) 0.39080(6) 0.0886(6) Uani 1 1 d . . . . .
C98 C 0.84224(18) -0.65649(15) 0.37518(5) 0.0834(5) Uani 1 1 d . . . . .
C95 C 0.9452(2) -0.61457(16) 0.31823(7) 0.0979(6) Uani 1 1 d . . . . .
H95 H 0.981219 -0.601297 0.299228 0.117 Uiso 1 1 calc R U . . .
C47 C 0.9618(2) -0.12007(17) 0.17220(7) 0.1052(7) Uani 1 1 d . . . . .
H47 H 1.025338 -0.110269 0.161068 0.126 Uiso 1 1 calc R U . . .
C102 C 0.7699(2) -0.60000(16) 0.28603(5) 0.0918(6) Uani 1 1 d . . . . .
H102 H 0.698765 -0.616798 0.289718 0.110 Uiso 1 1 calc R U . . .
C18 C 0.2349(2) 0.18812(17) 0.08691(5) 0.0939(6) Uani 1 1 d . . . . .
H18 H 0.317425 0.179420 0.090946 0.113 Uiso 1 1 calc R U . . .
C9 C 0.0894(2) 0.59691(15) 0.18927(6) 0.1067(8) Uani 1 1 d . . . . .
H9A H 0.049463 0.585766 0.208722 0.160 Uiso 1 1 calc R U . . .
H9B H 0.031536 0.633171 0.173510 0.160 Uiso 1 1 calc R U . . .
H9C H 0.137538 0.634029 0.193432 0.160 Uiso 1 1 calc R U . . .
C88 C 0.8288(2) -0.98249(14) 0.35491(6) 0.0988(7) Uani 1 1 d . . . . .
H88 H 0.860479 -1.031590 0.371076 0.119 Uiso 1 1 calc R U . . .
C46 C 0.9631(2) -0.13264(19) 0.20481(8) 0.1167(9) Uani 1 1 d . . . . .
H46 H 1.027944 -0.131942 0.215719 0.140 Uiso 1 1 calc R U . . .
C77 C 0.0466(2) -0.36927(17) 0.30112(7) 0.1070(8) Uani 1 1 d . . . . .
H77 H -0.020539 -0.368638 0.291018 0.128 Uiso 1 1 calc R U . . .
C78 C 0.1442(2) -0.36739(16) 0.28329(6) 0.0984(7) Uani 1 1 d . . . . .
H78 H 0.142351 -0.366543 0.261081 0.118 Uiso 1 1 calc R U . . .
C97 C 0.9541(2) -0.64893(19) 0.37405(7) 0.1034(7) Uani 1 1 d . . . . .
H97 H 0.995527 -0.658564 0.392941 0.124 Uiso 1 1 calc R U . . .
C30 C 0.5049(2) 0.28799(18) 0.06575(5) 0.0970(6) Uani 1 1 d . . . . .
H30 H 0.430340 0.283586 0.074525 0.116 Uiso 1 1 calc R U . . .
C02F C 0.6408(2) -0.16569(17) 0.05706(5) 0.0944(6) Uani 1 1 d . . . . .
H02F H 0.662169 -0.137483 0.075191 0.113 Uiso 1 1 calc R U . . .
C45 C 0.8712(3) -0.14611(17) 0.22145(6) 0.1061(8) Uani 1 1 d . . . . .
H45 H 0.874592 -0.155601 0.243665 0.127 Uiso 1 1 calc R U . . .
C52 C 0.6659(2) -0.15497(15) 0.22538(5) 0.0938(6) Uani 1 1 d . . . . .
H52 H 0.610896 -0.163451 0.210473 0.113 Uiso 1 1 calc R U . . .
C61 C 0.0715(2) 0.11184(14) 0.32956(7) 0.1049(7) Uani 1 1 d . . . . .
H61A H 0.011103 0.138568 0.345597 0.157 Uiso 1 1 calc R U . . .
H61B H 0.034881 0.115541 0.309423 0.157 Uiso 1 1 calc R U . . .
H61C H 0.122670 0.149075 0.327460 0.157 Uiso 1 1 calc R U . . .
C81 C 0.4073(3) -0.46846(16) 0.26079(5) 0.1037(7) Uani 1 1 d . . . . .
H81A H 0.354072 -0.473145 0.245280 0.156 Uiso 1 1 calc R U . . .
H81B H 0.421141 -0.521465 0.277037 0.156 Uiso 1 1 calc R U . . .
H81C H 0.481380 -0.472750 0.250407 0.156 Uiso 1 1 calc R U . . .
C02K C 0.5626(3) -0.30040(18) 0.05046(5) 0.1080(8) Uani 1 1 d . . . . .
H02K H 0.589588 -0.301314 0.029268 0.130 Uiso 1 1 calc R U . . .
C92 C 0.9280(2) -1.10940(15) 0.31531(8) 0.1185(9) Uani 1 1 d . . . . .
H92A H 0.877767 -1.144402 0.310817 0.178 Uiso 1 1 calc R U . . .
H92B H 0.978263 -1.143415 0.332907 0.178 Uiso 1 1 calc R U . . .
H92C H 0.976294 -1.105935 0.296719 0.178 Uiso 1 1 calc R U . . .
C28 C 0.6359(2) 0.36567(17) 0.08937(6) 0.0964(6) Uani 1 1 d . . . . .
H28 H 0.644836 0.392664 0.068973 0.116 Uiso 1 1 calc R U . . .
C70 C 0.3569(19) -0.3145(10) 0.4545(4) 0.106(5) Uani 0.55(4) 1 d D . P A 2
H70 H 0.298890 -0.309494 0.438254 0.127 Uiso 0.55(4) 1 calc R U P A 2
C42 C 0.95831(19) -0.61065(14) 0.15682(7) 0.1116(9) Uani 1 1 d . . . . .
H42A H 0.965811 -0.631420 0.179207 0.167 Uiso 1 1 calc R U . . .
H42B H 1.035651 -0.621233 0.147443 0.167 Uiso 1 1 calc R U . . .
H42C H 0.921925 -0.648147 0.146315 0.167 Uiso 1 1 calc R U . . .
C02P C 0.5058(3) -0.36252(19) 0.06137(7) 0.1240(10) Uani 1 1 d . . . . .
H02P H 0.494992 -0.405307 0.047605 0.149 Uiso 1 1 calc R U . . .
C34 C 0.5529(2) 0.33071(18) 0.20784(6) 0.1030(7) Uani 1 1 d . . . . .
H34A H 0.541521 0.303825 0.228875 0.155 Uiso 1 1 calc R U . . .
H34B H 0.478808 0.378905 0.200490 0.155 Uiso 1 1 calc R U . . .
H34C H 0.610465 0.361415 0.208612 0.155 Uiso 1 1 calc R U . . .
C22 C 0.1773(2) 0.1324(2) 0.23425(6) 0.1116(8) Uani 1 1 d . . . . .
H22A H 0.105433 0.118921 0.236996 0.167 Uiso 1 1 calc R U . . .
H22B H 0.157995 0.201884 0.229558 0.167 Uiso 1 1 calc R U . . .
H22C H 0.222015 0.111782 0.253581 0.167 Uiso 1 1 calc R U . . .
C115 C 0.2878(2) -0.68659(19) 0.29131(7) 0.1109(7) Uani 1 1 d . . . . .
H11A H 0.234043 -0.721512 0.292645 0.166 Uiso 1 1 calc R U . . .
H11B H 0.288701 -0.657904 0.269904 0.166 Uiso 1 1 calc R U . . .
H11C H 0.262013 -0.635348 0.306054 0.166 Uiso 1 1 calc R U . . .
C68B C 0.5937(18) -0.2473(17) 0.3602(4) 0.102(5) Uani 0.40(3) 1 d D . P B 2
H68B H 0.538165 -0.255752 0.345494 0.123 Uiso 0.40(3) 1 calc R U P B 2
C27 C 0.6920(2) 0.38333(18) 0.11447(6) 0.1034(7) Uani 1 1 d . . . . .
H27 H 0.739498 0.420961 0.110922 0.124 Uiso 1 1 calc R U . . .
C49 C 0.8648(2) -0.1051(2) 0.11944(6) 0.1019(7) Uani 1 1 d . . . . .
H49 H 0.809804 -0.133412 0.111819 0.122 Uiso 1 1 calc R U . . .
C99 C 0.7871(2) -0.6763(2) 0.40677(6) 0.1099(7) Uani 1 1 d . . . . .
H99 H 0.724631 -0.700472 0.401925 0.132 Uiso 1 1 calc R U . . .
C02X C 0.4649(3) -0.36225(17) 0.09229(6) 0.1061(8) Uani 1 1 d . . . . .
H02X H 0.427054 -0.405471 0.099305 0.127 Uiso 1 1 calc R U . . .
C35 C 0.7141(2) 0.16748(19) 0.19567(6) 0.1073(7) Uani 1 1 d . . . . .
H35A H 0.776152 0.193913 0.194298 0.161 Uiso 1 1 calc R U . . .
H35B H 0.734272 0.113441 0.182103 0.161 Uiso 1 1 calc R U . . .
H35C H 0.705217 0.144586 0.217431 0.161 Uiso 1 1 calc R U . . .
C111 C 0.5061(3) -0.7705(2) 0.41806(6) 0.1107(8) Uani 1 1 d . . . . .
H111 H 0.557350 -0.735924 0.408997 0.133 Uiso 1 1 calc R U . . .
C64 C 0.4559(3) -0.1932(2) 0.45628(6) 0.1124(8) Uani 1 1 d . . . . .
H64 H 0.428678 -0.184224 0.477380 0.135 Uiso 1 1 calc R U . . .
C66 C 0.5695(3) -0.1587(2) 0.41267(7) 0.1144(8) Uani 1 1 d . . . . .
H66 H 0.619937 -0.127052 0.404518 0.137 Uiso 1 1 calc R U . . .
C032 C 0.2931(2) -0.2388(2) 0.14738(8) 0.1186(8) Uani 1 1 d . . . . .
H03A H 0.276988 -0.173632 0.137599 0.178 Uiso 1 1 calc R U . . .
H03B H 0.263029 -0.234491 0.169073 0.178 Uiso 1 1 calc R U . . .
H03C H 0.255122 -0.272332 0.135569 0.178 Uiso 1 1 calc R U . . .
C65 C 0.5279(3) -0.1464(2) 0.44365(7) 0.1275(10) Uani 1 1 d . . . . .
H65 H 0.548984 -0.105687 0.456098 0.153 Uiso 1 1 calc R U . . .
C23 C 0.2859(2) -0.03642(17) 0.21374(7) 0.1112(8) Uani 1 1 d . . . . .
H23A H 0.324185 -0.055644 0.234059 0.167 Uiso 1 1 calc R U . . .
H23B H 0.339197 -0.071095 0.197247 0.167 Uiso 1 1 calc R U . . .
H23C H 0.215519 -0.052310 0.214425 0.167 Uiso 1 1 calc R U . . .
C035 C 0.4555(3) -0.39999(18) 0.16400(6) 0.1092(7) Uani 1 1 d . . . . .
H03D H 0.418136 -0.435521 0.152891 0.164 Uiso 1 1 calc R U . . .
H03E H 0.426318 -0.394228 0.185768 0.164 Uiso 1 1 calc R U . . .
H03F H 0.540010 -0.434873 0.163764 0.164 Uiso 1 1 calc R U . . .
C82 C 0.3193(3) -0.28393(18) 0.25007(6) 0.1201(9) Uani 1 1 d . . . . .
H82A H 0.390705 -0.278102 0.240801 0.180 Uiso 1 1 calc R U . . .
H82B H 0.271523 -0.223288 0.259233 0.180 Uiso 1 1 calc R U . . .
H82C H 0.275417 -0.297518 0.233750 0.180 Uiso 1 1 calc R U . . .
C53 C 0.5996(3) -0.06096(18) 0.24231(6) 0.1145(8) Uani 1 1 d . . . . .
H53A H 0.650537 -0.052087 0.257693 0.172 Uiso 1 1 calc R U . . .
H53B H 0.530034 -0.066057 0.253065 0.172 Uiso 1 1 calc R U . . .
H53C H 0.576534 -0.005483 0.226832 0.172 Uiso 1 1 calc R U . . .
C116 C 0.4589(3) -0.8385(2) 0.27569(7) 0.1271(10) Uani 1 1 d . . . . .
H11D H 0.539307 -0.880153 0.280551 0.191 Uiso 1 1 calc R U . . .
H11E H 0.456445 -0.807979 0.254421 0.191 Uiso 1 1 calc R U . . .
H11F H 0.409719 -0.877389 0.276984 0.191 Uiso 1 1 calc R U . . .
C84 C 0.1188(2) -0.4700(2) 0.39954(7) 0.1164(8) Uani 1 1 d . . . . .
H84A H 0.039955 -0.463886 0.394232 0.175 Uiso 1 1 calc R U . . .
H84B H 0.125921 -0.475697 0.422412 0.175 Uiso 1 1 calc R U . . .
H84C H 0.175567 -0.527757 0.390630 0.175 Uiso 1 1 calc R U . . .
C107 C 0.3687(2) -0.87385(18) 0.34210(7) 0.1099(8) Uani 1 1 d . . . . .
H107 H 0.336031 -0.896036 0.326083 0.132 Uiso 1 1 calc R U . . .
C109 C 0.4138(3) -0.8805(2) 0.39647(7) 0.1212(9) Uani 1 1 d . . . . .
H109 H 0.412153 -0.907889 0.417234 0.145 Uiso 1 1 calc R U . . .
C19 C 0.1709(3) 0.2956(2) 0.07452(7) 0.1267(9) Uani 1 1 d . . . . .
H19A H 0.091401 0.305068 0.068778 0.190 Uiso 1 1 calc R U . . .
H19B H 0.212996 0.310412 0.056036 0.190 Uiso 1 1 calc R U . . .
H19C H 0.168261 0.338523 0.090978 0.190 Uiso 1 1 calc R U . . .
C103 C 0.8447(3) -0.6637(2) 0.25952(7) 0.1248(9) Uani 1 1 d . . . . .
H10A H 0.798014 -0.651680 0.240654 0.187 Uiso 1 1 calc R U . . .
H10B H 0.869169 -0.732201 0.266734 0.187 Uiso 1 1 calc R U . . .
H10C H 0.913631 -0.647084 0.254619 0.187 Uiso 1 1 calc R U . . .
C85 C 0.0492(2) -0.2859(2) 0.39872(7) 0.1154(8) Uani 1 1 d . . . . .
H85A H 0.060702 -0.228327 0.388914 0.173 Uiso 1 1 calc R U . . .
H85B H 0.056764 -0.287917 0.421513 0.173 Uiso 1 1 calc R U . . .
H85C H -0.028675 -0.283554 0.393967 0.173 Uiso 1 1 calc R U . . .
C03F C 0.5552(3) -0.08084(19) 0.03642(7) 0.1243(9) Uani 1 1 d . . . . .
H03G H 0.533881 -0.106343 0.018197 0.186 Uiso 1 1 calc R U . . .
H03H H 0.592795 -0.035146 0.029252 0.186 Uiso 1 1 calc R U . . .
H03I H 0.484884 -0.047644 0.048816 0.186 Uiso 1 1 calc R U . . .
C20 C 0.2373(3) 0.1200(2) 0.06054(6) 0.1316(10) Uani 1 1 d . . . . .
H20A H 0.278227 0.052498 0.068055 0.197 Uiso 1 1 calc R U . . .
H20B H 0.277742 0.135452 0.041824 0.197 Uiso 1 1 calc R U . . .
H20C H 0.157310 0.129342 0.055284 0.197 Uiso 1 1 calc R U . . .
C108 C 0.3685(3) -0.9126(2) 0.37225(9) 0.1340(11) Uani 1 1 d . . . . .
H108 H 0.337209 -0.961778 0.376702 0.161 Uiso 1 1 calc R U . . .
C104 C 0.7274(3) -0.4892(2) 0.27527(8) 0.1326(10) Uani 1 1 d . . . . .
H10D H 0.794922 -0.469622 0.272116 0.199 Uiso 1 1 calc R U . . .
H10E H 0.675369 -0.451543 0.291449 0.199 Uiso 1 1 calc R U . . .
H10F H 0.685613 -0.477520 0.255542 0.199 Uiso 1 1 calc R U . . .
C03J C 0.7549(3) -0.2166(3) 0.03772(7) 0.1462(12) Uani 1 1 d . . . . .
H03J H 0.803729 -0.275449 0.049605 0.219 Uiso 1 1 calc R U . . .
H03K H 0.797454 -0.172754 0.033771 0.219 Uiso 1 1 calc R U . . .
H03L H 0.734896 -0.233622 0.017668 0.219 Uiso 1 1 calc R U . . .
C54 C 0.7009(3) -0.2440(2) 0.24998(7) 0.1352(11) Uani 1 1 d . . . . .
H54A H 0.749051 -0.302277 0.239623 0.203 Uiso 1 1 calc R U . . .
H54B H 0.630445 -0.252415 0.258951 0.203 Uiso 1 1 calc R U . . .
H54C H 0.745040 -0.232979 0.266744 0.203 Uiso 1 1 calc R U . . .
C112 C 0.5807(3) -0.8543(3) 0.44173(7) 0.1494(12) Uani 1 1 d . . . . .
H11G H 0.616239 -0.827908 0.456839 0.224 Uiso 1 1 calc R U . . .
H11H H 0.641986 -0.902914 0.430134 0.224 Uiso 1 1 calc R U . . .
H11I H 0.530361 -0.884450 0.452942 0.224 Uiso 1 1 calc R U . . .
C31 C 0.4701(4) 0.3707(3) 0.03951(7) 0.1494(13) Uani 1 1 d . . . . .
H31A H 0.540227 0.372358 0.028142 0.224 Uiso 1 1 calc R U . . .
H31B H 0.429760 0.432519 0.048876 0.224 Uiso 1 1 calc R U . . .
H31C H 0.418328 0.359433 0.024914 0.224 Uiso 1 1 calc R U . . .
C32 C 0.5751(4) 0.1888(3) 0.05308(8) 0.1631(15) Uani 1 1 d . . . . .
H32A H 0.530061 0.175144 0.037078 0.245 Uiso 1 1 calc R U . . .
H32B H 0.590958 0.138624 0.070335 0.245 Uiso 1 1 calc R U . . .
H32C H 0.648815 0.189541 0.043757 0.245 Uiso 1 1 calc R U . . .
C100 C 0.8719(3) -0.7541(3) 0.42886(8) 0.1625(14) Uani 1 1 d . . . . .
H10G H 0.925426 -0.728029 0.437519 0.244 Uiso 1 1 calc R U . . .
H10H H 0.916498 -0.810451 0.417132 0.244 Uiso 1 1 calc R U . . .
H10I H 0.827909 -0.773465 0.446029 0.244 Uiso 1 1 calc R U . . .
C113 C 0.4055(4) -0.6976(3) 0.43633(8) 0.1590(14) Uani 1 1 d . . . . .
H11J H 0.352853 -0.729165 0.445179 0.238 Uiso 1 1 calc R U . . .
H11K H 0.362535 -0.642436 0.422068 0.238 Uiso 1 1 calc R U . . .
H11L H 0.437295 -0.675017 0.453344 0.238 Uiso 1 1 calc R U . . .
C50 C 0.8158(4) 0.0038(3) 0.10903(8) 0.1492(12) Uani 1 1 d . . . . .
H50A H 0.743280 0.035766 0.120746 0.224 Uiso 1 1 calc R U . . .
H50B H 0.800168 0.012006 0.086506 0.224 Uiso 1 1 calc R U . . .
H50C H 0.872735 0.032688 0.113228 0.224 Uiso 1 1 calc R U . . .
C69B C 0.7052(13) -0.3375(12) 0.3647(5) 0.125(5) Uani 0.40(3) 1 d D . P B 2
H69A H 0.748549 -0.350012 0.344693 0.187 Uiso 0.40(3) 1 calc R U P B 2
H69B H 0.684434 -0.393316 0.371866 0.187 Uiso 0.40(3) 1 calc R U P B 2
H69C H 0.753660 -0.326741 0.380384 0.187 Uiso 0.40(3) 1 calc R U P B 2
C69 C 0.277(2) -0.2656(13) 0.4816(4) 0.177(7) Uani 0.55(4) 1 d D . P A 2
H69D H 0.262910 -0.314845 0.496006 0.265 Uiso 0.55(4) 1 calc R U P A 2
H69E H 0.202628 -0.220566 0.473211 0.265 Uiso 0.55(4) 1 calc R U P A 2
H69F H 0.313959 -0.230148 0.492817 0.265 Uiso 0.55(4) 1 calc R U P A 2
C68 C 0.4139(16) -0.4235(11) 0.4606(6) 0.149(5) Uani 0.55(4) 1 d D . P A 2
H68A H 0.477945 -0.438422 0.475170 0.224 Uiso 0.55(4) 1 calc R U P A 2
H68C H 0.444316 -0.452940 0.440737 0.224 Uiso 0.55(4) 1 calc R U P A 2
H68D H 0.356177 -0.449269 0.469734 0.224 Uiso 0.55(4) 1 calc R U P A 2
C101 C 0.7269(4) -0.5806(3) 0.42306(8) 0.1731(16) Uani 1 1 d . . . . .
H10J H 0.684691 -0.592604 0.441956 0.260 Uiso 1 1 calc R U . . .
H10K H 0.672007 -0.532993 0.408627 0.260 Uiso 1 1 calc R U . . .
H10L H 0.785776 -0.555743 0.428909 0.260 Uiso 1 1 calc R U . . .
C51 C 0.9846(3) -0.1576(4) 0.10352(9) 0.1889(19) Uani 1 1 d . . . . .
H51A H 1.038804 -0.126427 0.108148 0.283 Uiso 1 1 calc R U . . .
H51B H 0.975380 -0.154273 0.080764 0.283 Uiso 1 1 calc R U . . .
H51C H 1.015427 -0.225478 0.111589 0.283 Uiso 1 1 calc R U . . .
C70B C 0.647(2) -0.1632(14) 0.3468(5) 0.136(5) Uani 0.40(3) 1 d . . P B 2
H70A H 0.717629 -0.172028 0.358265 0.204 Uiso 0.40(3) 1 calc R U P B 2
H70B H 0.588877 -0.098837 0.349978 0.204 Uiso 0.40(3) 1 calc R U P B 2
H70C H 0.666305 -0.169479 0.324394 0.204 Uiso 0.40(3) 1 calc R U P B 2
C68A C 0.5913(11) -0.2306(11) 0.3594(2) 0.090(3) Uani 0.60(3) 1 d D . P B 1
H68E H 0.543481 -0.259836 0.348559 0.108 Uiso 0.60(3) 1 calc R U P B 1
C70A C 0.5791(19) -0.1381(8) 0.3390(3) 0.134(4) Uani 0.60(3) 1 d D . P B 1
H70D H 0.496922 -0.102554 0.334200 0.201 Uiso 0.60(3) 1 calc R U P B 1
H70E H 0.624059 -0.155189 0.319352 0.201 Uiso 0.60(3) 1 calc R U P B 1
H70F H 0.608699 -0.097515 0.350293 0.201 Uiso 0.60(3) 1 calc R U P B 1
C69A C 0.7165(11) -0.3073(14) 0.3583(4) 0.155(5) Uani 0.60(3) 1 d D . P B 1
H69G H 0.768414 -0.285973 0.369824 0.232 Uiso 0.60(3) 1 calc R U P B 1
H69H H 0.743749 -0.315404 0.336441 0.232 Uiso 0.60(3) 1 calc R U P B 1
H69I H 0.716351 -0.369082 0.368030 0.232 Uiso 0.60(3) 1 calc R U P B 1
C1A C 0.433(2) -0.4042(16) 0.4673(9) 0.213(14) Uani 0.45(4) 1 d D . P A 1
H1AA H 0.484823 -0.442791 0.451257 0.319 Uiso 0.45(4) 1 calc R U P A 1
H1AB H 0.393564 -0.442645 0.479150 0.319 Uiso 0.45(4) 1 calc R U P A 1
H1AC H 0.479255 -0.385132 0.481685 0.319 Uiso 0.45(4) 1 calc R U P A 1
C1B C 0.244(2) -0.2631(14) 0.4759(5) 0.153(7) Uani 0.45(4) 1 d D . P A 1
H1BA H 0.282615 -0.264127 0.495623 0.230 Uiso 0.45(4) 1 calc R U P A 1
H1BB H 0.193391 -0.300214 0.479300 0.230 Uiso 0.45(4) 1 calc R U P A 1
H1BC H 0.198217 -0.196153 0.469008 0.230 Uiso 0.45(4) 1 calc R U P A 1
C1C C 0.337(2) -0.3084(10) 0.4507(5) 0.080(3) Uani 0.45(4) 1 d . . P A 1
H1C H 0.301644 -0.325610 0.432677 0.097 Uiso 0.45(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.0516(5) . ?
P1 N1 1.8163(12) . ?
P4 P3 2.0436(6) . ?
P4 N7 1.8100(12) . ?
P2 N3 1.7307(12) . ?
P3 N5 1.7229(12) . ?
N7 C4 1.3868(18) . ?
N7 C74 1.4408(19) . ?
N1 C1 1.3885(17) . ?
N1 C12 1.4422(19) . ?
N3 C2 1.3828(18) . ?
N3 C00M 1.4525(18) . ?
N2 C1 1.2819(19) . ?
N2 C24 1.4162(19) . ?
N4 C2 1.2837(18) . ?
N4 C43 1.427(2) . ?
N8 C4 1.2866(19) . ?
N8 C62 1.416(2) . ?
N5 C3 1.384(2) . ?
N5 C105 1.4590(19) . ?
N6 C3 1.2807(18) . ?
N6 C93 1.416(2) . ?
C2 C36 1.4939(19) . ?
C5 C1 1.4879(19) . ?
C5 C6 1.377(2) . ?
C5 C11 1.403(2) . ?
C4 C55 1.4907(19) . ?
C36 C41 1.365(2) . ?
C36 C37 1.369(2) . ?
C55 C60 1.377(2) . ?
C55 C56 1.393(2) . ?
C3 C86 1.4965(19) . ?
C86 C91 1.362(2) . ?
C86 C87 1.375(2) . ?
C74 C75 1.403(2) . ?
C74 C79 1.413(2) . ?
C00M C01B 1.399(2) . ?
C00M C01F 1.396(2) . ?
C12 C13 1.408(2) . ?
C12 C17 1.406(2) . ?
C60 H60 0.9300 . ?
C60 C59 1.386(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.415(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C43 C44 1.389(3) . ?
C43 C48 1.398(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(2) . ?
C93 C94 1.405(3) . ?
C93 C98 1.405(3) . ?
C62 C63 1.402(3) . ?
C62 C67 1.403(3) . ?
C8 C7 1.384(3) . ?
C8 C10 1.366(3) . ?
C8 C9 1.516(2) . ?
C25 C33 1.513(2) . ?
C25 C26 1.404(2) . ?
C7 H7 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.387(2) . ?
C75 C76 1.401(3) . ?
C75 C83 1.507(3) . ?
C58 C57 1.378(3) . ?
C58 C59 1.385(3) . ?
C58 C61 1.508(2) . ?
C105 C106 1.387(3) . ?
C105 C110 1.405(3) . ?
C39 C40 1.360(3) . ?
C39 C38 1.367(3) . ?
C39 C42 1.511(2) . ?
C79 C80 1.509(3) . ?
C79 C78 1.396(3) . ?
C13 C21 1.510(3) . ?
C13 C14 1.392(3) . ?
C57 H57 0.9300 . ?
C94 C95 1.396(3) . ?
C94 C102 1.497(3) . ?
C59 H59 0.9300 . ?
C17 C16 1.403(3) . ?
C17 C18 1.500(3) . ?
C89 C90 1.372(3) . ?
C89 C88 1.351(3) . ?
C89 C92 1.522(2) . ?
C01B C02F 1.516(3) . ?
C01B C02K 1.394(3) . ?
C91 H91 0.9300 . ?
C91 C90 1.403(2) . ?
C10 H10 0.9300 . ?
C33 H33 0.9800 . ?
C33 C34 1.529(3) . ?
C33 C35 1.529(3) . ?
C01F C01O 1.507(3) . ?
C01F C02X 1.399(3) . ?
C44 C45 1.411(3) . ?
C44 C52 1.508(3) . ?
C29 C30 1.516(3) . ?
C29 C28 1.387(3) . ?
C80 H80 0.9800 . ?
C80 C81 1.547(3) . ?
C80 C82 1.537(3) . ?
C40 H40 0.9300 . ?
C90 H90 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.533(3) . ?
C21 C23 1.544(3) . ?
C114 H114 0.9800 . ?
C114 C106 1.512(3) . ?
C114 C115 1.533(3) . ?
C114 C116 1.533(3) . ?
C63 C70 1.486(11) . ?
C63 C64 1.395(3) . ?
C63 C1C 1.552(14) . ?
C01O H01O 0.9800 . ?
C01O C032 1.521(3) . ?
C01O C035 1.545(3) . ?
C48 C47 1.393(3) . ?
C48 C49 1.506(3) . ?
C106 C107 1.400(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.351(4) . ?
C83 H83 0.9800 . ?
C83 C84 1.538(3) . ?
C83 C85 1.526(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.396(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.360(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(3) . ?
C14 H14 0.9300 . ?
C96 H96 0.9300 . ?
C96 C95 1.362(4) . ?
C96 C97 1.350(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(3) . ?
C38 H38 0.9300 . ?
C67 C68B 1.524(12) . ?
C67 C66 1.394(3) . ?
C67 C68A 1.519(8) . ?
C110 C111 1.498(3) . ?
C110 C109 1.394(3) . ?
C98 C97 1.397(3) . ?
C98 C99 1.508(3) . ?
C95 H95 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.363(4) . ?
C102 H102 0.9800 . ?
C102 C103 1.538(3) . ?
C102 C104 1.543(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(3) . ?
C18 C20 1.537(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C88 H88 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.351(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.374(4) . ?
C78 H78 0.9300 . ?
C97 H97 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.517(3) . ?
C30 C32 1.508(4) . ?
C02F H02F 0.9800 . ?
C02F C03F 1.525(3) . ?
C02F C03J 1.532(4) . ?
C45 H45 0.9300 . ?
C52 H52 0.9800 . ?
C52 C53 1.523(3) . ?
C52 C54 1.534(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C02K H02K 0.9300 . ?
C02K C02P 1.366(4) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.369(3) . ?
C70 H70 0.9800 . ?
C70 C69 1.498(12) . ?
C70 C68 1.489(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C02P H02P 0.9300 . ?
C02P C02X 1.363(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C115 H11A 0.9600 . ?
C115 H11B 0.9600 . ?
C115 H11C 0.9600 . ?
C68B H68B 0.9800 . ?
C68B C69B 1.506(13) . ?
C68B C70B 1.64(3) . ?
C27 H27 0.9300 . ?
C49 H49 0.9800 . ?
C49 C50 1.514(4) . ?
C49 C51 1.518(4) . ?
C99 H99 0.9800 . ?
C99 C100 1.505(4) . ?
C99 C101 1.518(4) . ?
C02X H02X 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C111 H111 0.9800 . ?
C111 C112 1.541(4) . ?
C111 C113 1.512(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.357(4) . ?
C66 H66 0.9300 . ?
C66 C65 1.370(4) . ?
C032 H03A 0.9600 . ?
C032 H03B 0.9600 . ?
C032 H03C 0.9600 . ?
C65 H65 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C035 H03D 0.9600 . ?
C035 H03E 0.9600 . ?
C035 H03F 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C107 H107 0.9300 . ?
C107 C108 1.342(4) . ?
C109 H109 0.9300 . ?
C109 C108 1.367(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C03F H03G 0.9600 . ?
C03F H03H 0.9600 . ?
C03F H03I 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C108 H108 0.9300 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C03J H03J 0.9600 . ?
C03J H03K 0.9600 . ?
C03J H03L 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C100 H10G 0.9600 . ?
C100 H10H 0.9600 . ?
C100 H10I 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C69B H69A 0.9600 . ?
C69B H69B 0.9600 . ?
C69B H69C 0.9600 . ?
C69 H69D 0.9600 . ?
C69 H69E 0.9600 . ?
C69 H69F 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68C 0.9600 . ?
C68 H68D 0.9600 . ?
C101 H10J 0.9600 . ?
C101 H10K 0.9600 . ?
C101 H10L 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C70B H70A 0.9600 . ?
C70B H70B 0.9600 . ?
C70B H70C 0.9600 . ?
C68A H68E 0.9800 . ?
C68A C70A 1.503(13) . ?
C68A C69A 1.518(9) . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C69A H69G 0.9600 . ?
C69A H69H 0.9600 . ?
C69A H69I 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1C 1.59(3) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C1C 1.507(16) . ?
C1C H1C 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
N1 P1 P2 94.30(4) . . ?
N7 P4 P3 92.77(4) . . ?
N3 P2 P1 106.06(4) . . ?
N5 P3 P4 107.12(5) . . ?
C4 N7 P4 110.70(10) . . ?
C4 N7 C74 122.96(11) . . ?
C74 N7 P4 125.80(9) . . ?
C1 N1 P1 108.77(9) . . ?
C1 N1 C12 122.69(11) . . ?
C12 N1 P1 127.95(9) . . ?
C2 N3 P2 123.50(9) . . ?
C2 N3 C00M 120.74(11) . . ?
C00M N3 P2 115.61(9) . . ?
C1 N2 C24 125.89(13) . . ?
C2 N4 C43 123.66(12) . . ?
C4 N8 C62 123.91(13) . . ?
C3 N5 P3 124.38(10) . . ?
C3 N5 C105 121.94(12) . . ?
C105 N5 P3 113.39(10) . . ?
C3 N6 C93 124.68(13) . . ?
N3 C2 C36 119.12(12) . . ?
N4 C2 N3 115.10(12) . . ?
N4 C2 C36 125.59(13) . . ?
C6 C5 C1 120.95(13) . . ?
C6 C5 C11 117.91(14) . . ?
C11 C5 C1 120.99(15) . . ?
N1 C1 C5 119.93(13) . . ?
N2 C1 N1 114.27(12) . . ?
N2 C1 C5 125.54(13) . . ?
N7 C4 C55 118.96(13) . . ?
N8 C4 N7 115.47(12) . . ?
N8 C4 C55 125.39(13) . . ?
C41 C36 C2 118.85(14) . . ?
C41 C36 C37 117.49(15) . . ?
C37 C36 C2 123.66(15) . . ?
C60 C55 C4 120.54(14) . . ?
C60 C55 C56 117.78(14) . . ?
C56 C55 C4 121.61(14) . . ?
N5 C3 C86 117.66(12) . . ?
N6 C3 N5 115.64(12) . . ?
N6 C3 C86 126.54(14) . . ?
C91 C86 C3 118.99(14) . . ?
C91 C86 C87 118.03(15) . . ?
C87 C86 C3 122.98(16) . . ?
C75 C74 N7 120.17(15) . . ?
C75 C74 C79 120.57(16) . . ?
C79 C74 N7 119.12(15) . . ?
C01B C00M N3 118.40(15) . . ?
C01F C00M N3 118.93(15) . . ?
C01F C00M C01B 122.63(15) . . ?
C13 C12 N1 119.34(15) . . ?
C17 C12 N1 119.67(15) . . ?
C17 C12 C13 120.86(15) . . ?
C55 C60 H60 119.5 . . ?
C55 C60 C59 121.04(16) . . ?
C59 C60 H60 119.5 . . ?
C25 C24 N2 121.67(15) . . ?
C25 C24 C29 121.24(15) . . ?
C29 C24 N2 116.71(15) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.78(16) . . ?
C7 C6 H6 119.6 . . ?
C44 C43 N4 119.51(18) . . ?
C44 C43 C48 121.28(17) . . ?
C48 C43 N4 118.80(17) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.41(17) . . ?
C57 C56 H56 119.8 . . ?
C94 C93 N6 120.58(17) . . ?
C94 C93 C98 120.59(17) . . ?
C98 C93 N6 118.34(16) . . ?
C63 C62 N8 117.59(16) . . ?
C63 C62 C67 121.45(18) . . ?
C67 C62 N8 120.71(17) . . ?
C7 C8 C9 121.3(2) . . ?
C10 C8 C7 117.59(16) . . ?
C10 C8 C9 121.11(19) . . ?
C24 C25 C33 123.08(15) . . ?
C24 C25 C26 117.70(17) . . ?
C26 C25 C33 119.23(16) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.53(18) . . ?
C8 C7 H7 119.2 . . ?
C36 C41 H41 119.6 . . ?
C36 C41 C40 120.86(18) . . ?
C40 C41 H41 119.6 . . ?
C5 C11 H11 120.0 . . ?
C10 C11 C5 120.09(17) . . ?
C10 C11 H11 120.0 . . ?
C74 C75 C83 123.75(16) . . ?
C76 C75 C74 118.20(19) . . ?
C76 C75 C83 118.01(19) . . ?
C57 C58 C59 116.79(16) . . ?
C57 C58 C61 122.38(19) . . ?
C59 C58 C61 120.8(2) . . ?
C106 C105 N5 118.88(16) . . ?
C106 C105 C110 122.95(16) . . ?
C110 C105 N5 118.01(17) . . ?
C40 C39 C38 116.85(16) . . ?
C40 C39 C42 121.8(2) . . ?
C38 C39 C42 121.3(2) . . ?
C74 C79 C80 123.37(17) . . ?
C78 C79 C74 117.5(2) . . ?
C78 C79 C80 119.06(19) . . ?
C12 C13 C21 123.59(15) . . ?
C14 C13 C12 117.78(19) . . ?
C14 C13 C21 118.62(19) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.18(17) . . ?
C58 C57 H57 118.9 . . ?
C93 C94 C102 122.65(17) . . ?
C95 C94 C93 117.6(2) . . ?
C95 C94 C102 119.7(2) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 C60 121.78(18) . . ?
C58 C59 H59 119.1 . . ?
C12 C17 C18 123.73(16) . . ?
C16 C17 C12 117.57(19) . . ?
C16 C17 C18 118.68(19) . . ?
C90 C89 C92 120.8(2) . . ?
C88 C89 C90 117.83(17) . . ?
C88 C89 C92 121.4(2) . . ?
C00M C01B C02F 123.29(16) . . ?
C02K C01B C00M 117.16(19) . . ?
C02K C01B C02F 119.51(19) . . ?
C86 C91 H91 119.4 . . ?
C86 C91 C90 121.10(18) . . ?
C90 C91 H91 119.4 . . ?
C8 C10 C11 122.07(17) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C25 C33 H33 107.4 . . ?
C25 C33 C34 111.19(16) . . ?
C25 C33 C35 111.21(16) . . ?
C34 C33 H33 107.4 . . ?
C34 C33 C35 111.96(18) . . ?
C35 C33 H33 107.4 . . ?
C00M C01F C01O 122.70(15) . . ?
C00M C01F C02X 116.78(19) . . ?
C02X C01F C01O 120.50(19) . . ?
C43 C44 C45 117.2(2) . . ?
C43 C44 C52 122.51(17) . . ?
C45 C44 C52 120.3(2) . . ?
C24 C29 C30 120.57(16) . . ?
C28 C29 C24 117.80(18) . . ?
C28 C29 C30 121.64(19) . . ?
C79 C80 H80 108.0 . . ?
C79 C80 C81 110.58(17) . . ?
C79 C80 C82 112.5(2) . . ?
C81 C80 H80 108.0 . . ?
C82 C80 H80 108.0 . . ?
C82 C80 C81 109.49(17) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 121.95(19) . . ?
C39 C40 H40 119.0 . . ?
C89 C90 C91 120.68(19) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C13 C21 H21 107.7 . . ?
C13 C21 C22 112.54(19) . . ?
C13 C21 C23 110.60(18) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 110.44(18) . . ?
C23 C21 H21 107.7 . . ?
C106 C114 H114 107.5 . . ?
C106 C114 C115 111.01(18) . . ?
C106 C114 C116 112.6(2) . . ?
C115 C114 H114 107.5 . . ?
C115 C114 C116 110.6(2) . . ?
C116 C114 H114 107.5 . . ?
C62 C63 C70 122.9(7) . . ?
C62 C63 C1C 117.6(7) . . ?
C64 C63 C62 117.7(2) . . ?
C64 C63 C70 119.1(7) . . ?
C64 C63 C1C 124.6(7) . . ?
C01F C01O H01O 107.4 . . ?
C01F C01O C032 111.01(19) . . ?
C01F C01O C035 112.70(18) . . ?
C032 C01O H01O 107.4 . . ?
C032 C01O C035 110.58(19) . . ?
C035 C01O H01O 107.4 . . ?
C43 C48 C49 121.62(17) . . ?
C47 C48 C43 118.6(2) . . ?
C47 C48 C49 119.7(2) . . ?
C105 C106 C114 123.34(16) . . ?
C105 C106 C107 116.6(2) . . ?
C107 C106 C114 120.0(2) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.09(19) . . ?
C38 C37 H37 119.5 . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 122.0(2) . . ?
C77 C76 H76 119.0 . . ?
C75 C83 H83 107.8 . . ?
C75 C83 C84 112.25(19) . . ?
C75 C83 C85 111.5(2) . . ?
C84 C83 H83 107.8 . . ?
C85 C83 H83 107.8 . . ?
C85 C83 C84 109.47(18) . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.3(2) . . ?
C88 C87 H87 119.9 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C97 C96 C95 120.1(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.45(19) . . ?
C27 C26 H26 119.3 . . ?
C39 C38 C37 121.76(19) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C62 C67 C68B 117.2(11) . . ?
C62 C67 C68A 124.2(7) . . ?
C66 C67 C62 117.4(2) . . ?
C66 C67 C68B 124.8(11) . . ?
C66 C67 C68A 118.4(7) . . ?
C105 C110 C111 123.35(18) . . ?
C109 C110 C105 116.3(2) . . ?
C109 C110 C111 120.3(2) . . ?
C93 C98 C99 121.40(18) . . ?
C97 C98 C93 118.1(2) . . ?
C97 C98 C99 120.5(2) . . ?
C94 C95 H95 119.0 . . ?
C96 C95 C94 121.9(2) . . ?
C96 C95 H95 119.0 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C94 C102 H102 107.2 . . ?
C94 C102 C103 113.0(2) . . ?
C94 C102 C104 110.7(2) . . ?
C103 C102 H102 107.2 . . ?
C103 C102 C104 111.2(2) . . ?
C104 C102 H102 107.2 . . ?
C17 C18 H18 107.5 . . ?
C17 C18 C19 112.4(2) . . ?
C17 C18 C20 112.5(2) . . ?
C19 C18 H18 107.5 . . ?
C19 C18 C20 109.04(19) . . ?
C20 C18 H18 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C89 C88 C87 122.06(19) . . ?
C89 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.6(2) . . ?
C45 C46 H46 119.7 . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.6(2) . . ?
C78 C77 H77 120.2 . . ?
C79 C78 H78 118.9 . . ?
C77 C78 C79 122.1(2) . . ?
C77 C78 H78 118.9 . . ?
C96 C97 C98 121.7(2) . . ?
C96 C97 H97 119.2 . . ?
C98 C97 H97 119.2 . . ?
C29 C30 H30 106.0 . . ?
C29 C30 C31 113.7(2) . . ?
C31 C30 H30 106.0 . . ?
C32 C30 C29 111.6(2) . . ?
C32 C30 H30 106.0 . . ?
C32 C30 C31 112.6(2) . . ?
C01B C02F H02F 107.7 . . ?
C01B C02F C03F 110.6(2) . . ?
C01B C02F C03J 113.2(2) . . ?
C03F C02F H02F 107.7 . . ?
C03F C02F C03J 109.6(2) . . ?
C03J C02F H02F 107.7 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.7(2) . . ?
C46 C45 H45 119.2 . . ?
C44 C52 H52 107.6 . . ?
C44 C52 C53 110.87(19) . . ?
C44 C52 C54 113.2(2) . . ?
C53 C52 H52 107.6 . . ?
C53 C52 C54 109.6(2) . . ?
C54 C52 H52 107.6 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C01B C02K H02K 119.3 . . ?
C02P C02K C01B 121.3(2) . . ?
C02P C02K H02K 119.3 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C63 C70 H70 101.4 . . ?
C63 C70 C69 113.7(10) . . ?
C63 C70 C68 121.9(15) . . ?
C69 C70 H70 101.4 . . ?
C68 C70 H70 101.4 . . ?
C68 C70 C69 113.0(11) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C02K C02P H02P 119.8 . . ?
C02X C02P C02K 120.5(2) . . ?
C02X C02P H02P 119.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C67 C68B H68B 113.1 . . ?
C67 C68B C70B 106.3(16) . . ?
C69B C68B C67 108.6(12) . . ?
C69B C68B H68B 113.1 . . ?
C69B C68B C70B 101.9(16) . . ?
C70B C68B H68B 113.1 . . ?
C26 C27 C28 120.21(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C48 C49 H49 106.7 . . ?
C48 C49 C50 111.5(2) . . ?
C48 C49 C51 113.3(2) . . ?
C50 C49 H49 106.7 . . ?
C50 C49 C51 111.6(3) . . ?
C51 C49 H49 106.7 . . ?
C98 C99 H99 107.0 . . ?
C98 C99 C101 110.0(3) . . ?
C100 C99 C98 114.2(2) . . ?
C100 C99 H99 107.0 . . ?
C100 C99 C101 111.3(3) . . ?
C101 C99 H99 107.0 . . ?
C01F C02X H02X 119.2 . . ?
C02P C02X C01F 121.6(2) . . ?
C02P C02X H02X 119.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C110 C111 H111 107.6 . . ?
C110 C111 C112 112.7(2) . . ?
C110 C111 C113 112.2(3) . . ?
C112 C111 H111 107.6 . . ?
C113 C111 H111 107.6 . . ?
C113 C111 C112 109.0(3) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.4(2) . . ?
C65 C64 H64 119.3 . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.5(2) . . ?
C65 C66 H66 119.3 . . ?
C01O C032 H03A 109.5 . . ?
C01O C032 H03B 109.5 . . ?
C01O C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C01O C035 H03D 109.5 . . ?
C01O C035 H03E 109.5 . . ?
C01O C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
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 . . ?
C106 C107 H107 119.0 . . ?
C108 C107 C106 121.9(2) . . ?
C108 C107 H107 119.0 . . ?
C110 C109 H109 119.2 . . ?
C108 C109 C110 121.6(2) . . ?
C108 C109 H109 119.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 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 . . ?
C02F C03F H03G 109.5 . . ?
C02F C03F H03H 109.5 . . ?
C02F C03F H03I 109.5 . . ?
H03G C03F H03H 109.5 . . ?
H03G C03F H03I 109.5 . . ?
H03H C03F H03I 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C107 C108 C109 120.6(2) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C02F C03J H03J 109.5 . . ?
C02F C03J H03K 109.5 . . ?
C02F C03J H03L 109.5 . . ?
H03J C03J H03K 109.5 . . ?
H03J C03J H03L 109.5 . . ?
H03K C03J H03L 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C111 C113 H11J 109.5 . . ?
C111 C113 H11K 109.5 . . ?
C111 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C68B C69B H69A 109.5 . . ?
C68B C69B H69B 109.5 . . ?
C68B C69B H69C 109.5 . . ?
H69A C69B H69B 109.5 . . ?
H69A C69B H69C 109.5 . . ?
H69B C69B H69C 109.5 . . ?
C70 C69 H69D 109.5 . . ?
C70 C69 H69E 109.5 . . ?
C70 C69 H69F 109.5 . . ?
H69D C69 H69E 109.5 . . ?
H69D C69 H69F 109.5 . . ?
H69E C69 H69F 109.5 . . ?
C70 C68 H68A 109.5 . . ?
C70 C68 H68C 109.5 . . ?
C70 C68 H68D 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68A C68 H68D 109.5 . . ?
H68C C68 H68D 109.5 . . ?
C99 C101 H10J 109.5 . . ?
C99 C101 H10K 109.5 . . ?
C99 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C68B C70B H70A 109.5 . . ?
C68B C70B H70B 109.5 . . ?
C68B C70B H70C 109.5 . . ?
H70A C70B H70B 109.5 . . ?
H70A C70B H70C 109.5 . . ?
H70B C70B H70C 109.5 . . ?
C67 C68A H68E 104.2 . . ?
C70A C68A C67 116.9(9) . . ?
C70A C68A H68E 104.2 . . ?
C70A C68A C69A 112.6(10) . . ?
C69A C68A C67 112.9(8) . . ?
C69A C68A H68E 104.2 . . ?
C68A C70A H70D 109.5 . . ?
C68A C70A H70E 109.5 . . ?
C68A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68A C69A H69G 109.5 . . ?
C68A C69A H69H 109.5 . . ?
C68A C69A H69I 109.5 . . ?
H69G C69A H69H 109.5 . . ?
H69G C69A H69I 109.5 . . ?
H69H C69A H69I 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1C C1A H1AA 109.5 . . ?
C1C C1A H1AB 109.5 . . ?
C1C C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
C63 C1C C1A 98.4(17) . . ?
C63 C1C H1C 110.6 . . ?
C1A C1C H1C 110.6 . . ?
C1B C1C C63 119.1(12) . . ?
C1B C1C C1A 106.7(14) . . ?
C1B C1C H1C 110.6 . . ?

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
P1 P2 N3 C2 0.16(14) . . . . ?
P1 P2 N3 C00M -175.37(10) . . . . ?
P1 N1 C1 N2 25.32(16) . . . . ?
P1 N1 C1 C5 -149.18(11) . . . . ?
P1 N1 C12 C13 70.03(18) . . . . ?
P1 N1 C12 C17 -105.90(15) . . . . ?
P4 P3 N5 C3 -0.62(15) . . . . ?
P4 P3 N5 C105 173.30(11) . . . . ?
P4 N7 C4 N8 -21.85(17) . . . . ?
P4 N7 C4 C55 153.53(11) . . . . ?
P4 N7 C74 C75 105.31(15) . . . . ?
P4 N7 C74 C79 -70.25(17) . . . . ?
P2 P1 N1 C1 -132.77(9) . . . . ?
P2 P1 N1 C12 38.47(13) . . . . ?
P2 N3 C2 N4 -4.0(2) . . . . ?
P2 N3 C2 C36 171.17(11) . . . . ?
P2 N3 C00M C01B 86.04(17) . . . . ?
P2 N3 C00M C01F -91.83(15) . . . . ?
P3 P4 N7 C4 135.50(9) . . . . ?
P3 P4 N7 C74 -36.23(13) . . . . ?
P3 N5 C3 N6 6.4(2) . . . . ?
P3 N5 C3 C86 -169.35(12) . . . . ?
P3 N5 C105 C106 86.60(17) . . . . ?
P3 N5 C105 C110 -89.04(17) . . . . ?
N7 C4 C55 C60 -46.8(2) . . . . ?
N7 C4 C55 C56 136.34(15) . . . . ?
N7 C74 C75 C76 -176.60(14) . . . . ?
N7 C74 C75 C83 1.0(2) . . . . ?
N7 C74 C79 C80 -1.0(2) . . . . ?
N7 C74 C79 C78 176.81(14) . . . . ?
N1 C12 C13 C21 1.1(2) . . . . ?
N1 C12 C13 C14 -177.94(14) . . . . ?
N1 C12 C17 C16 178.54(14) . . . . ?
N1 C12 C17 C18 0.1(2) . . . . ?
N3 C2 C36 C41 -100.16(19) . . . . ?
N3 C2 C36 C37 79.5(2) . . . . ?
N3 C00M C01B C02F -1.0(3) . . . . ?
N3 C00M C01B C02K -178.75(18) . . . . ?
N3 C00M C01F C01O 1.3(2) . . . . ?
N3 C00M C01F C02X 179.53(17) . . . . ?
N2 C24 C25 C33 -6.9(3) . . . . ?
N2 C24 C25 C26 172.50(16) . . . . ?
N2 C24 C29 C30 7.0(3) . . . . ?
N2 C24 C29 C28 -173.41(17) . . . . ?
N4 C2 C36 C41 74.5(2) . . . . ?
N4 C2 C36 C37 -105.8(2) . . . . ?
N4 C43 C44 C45 -174.28(15) . . . . ?
N4 C43 C44 C52 4.0(2) . . . . ?
N4 C43 C48 C47 172.83(16) . . . . ?
N4 C43 C48 C49 -4.6(3) . . . . ?
N8 C4 C55 C60 128.12(18) . . . . ?
N8 C4 C55 C56 -48.8(2) . . . . ?
N8 C62 C63 C70 4.4(10) . . . . ?
N8 C62 C63 C64 178.25(19) . . . . ?
N8 C62 C63 C1C -5.5(9) . . . . ?
N8 C62 C67 C68B -5.3(9) . . . . ?
N8 C62 C67 C66 -177.18(19) . . . . ?
N8 C62 C67 C68A 1.1(6) . . . . ?
N5 C3 C86 C91 91.71(19) . . . . ?
N5 C3 C86 C87 -87.3(2) . . . . ?
N5 C105 C106 C114 1.8(3) . . . . ?
N5 C105 C106 C107 -177.33(17) . . . . ?
N5 C105 C110 C111 -0.1(3) . . . . ?
N5 C105 C110 C109 177.83(19) . . . . ?
N6 C3 C86 C91 -83.6(2) . . . . ?
N6 C3 C86 C87 97.4(2) . . . . ?
N6 C93 C94 C95 172.24(16) . . . . ?
N6 C93 C94 C102 -5.7(2) . . . . ?
N6 C93 C98 C97 -172.02(17) . . . . ?
N6 C93 C98 C99 5.8(3) . . . . ?
C2 N3 C00M C01B -89.62(18) . . . . ?
C2 N3 C00M C01F 92.51(19) . . . . ?
C2 N4 C43 C44 -103.54(19) . . . . ?
C2 N4 C43 C48 83.8(2) . . . . ?
C2 C36 C41 C40 179.09(17) . . . . ?
C2 C36 C37 C38 -179.80(18) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C5 C11 C10 C8 1.3(3) . . . . ?
C1 N1 C12 C13 -119.83(16) . . . . ?
C1 N1 C12 C17 64.24(19) . . . . ?
C1 N2 C24 C25 74.6(2) . . . . ?
C1 N2 C24 C29 -112.35(19) . . . . ?
C1 C5 C6 C7 175.91(15) . . . . ?
C1 C5 C11 C10 -177.19(15) . . . . ?
C4 N7 C74 C75 -65.47(19) . . . . ?
C4 N7 C74 C79 118.98(16) . . . . ?
C4 N8 C62 C63 109.7(2) . . . . ?
C4 N8 C62 C67 -75.9(2) . . . . ?
C4 C55 C60 C59 -177.98(16) . . . . ?
C4 C55 C56 C57 178.44(15) . . . . ?
C36 C41 C40 C39 1.0(3) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C55 C60 C59 C58 -0.1(3) . . . . ?
C55 C56 C57 C58 -0.9(3) . . . . ?
C3 N5 C105 C106 -99.3(2) . . . . ?
C3 N5 C105 C110 85.0(2) . . . . ?
C3 N6 C93 C94 99.1(2) . . . . ?
C3 N6 C93 C98 -88.8(2) . . . . ?
C3 C86 C91 C90 -178.48(17) . . . . ?
C3 C86 C87 C88 178.1(2) . . . . ?
C86 C91 C90 C89 -0.9(3) . . . . ?
C86 C87 C88 C89 1.6(4) . . . . ?
C74 N7 C4 N8 150.15(15) . . . . ?
C74 N7 C4 C55 -34.5(2) . . . . ?
C74 C75 C76 C77 -0.1(3) . . . . ?
C74 C75 C83 C84 -121.7(2) . . . . ?
C74 C75 C83 C85 115.0(2) . . . . ?
C74 C79 C80 C81 110.5(2) . . . . ?
C74 C79 C80 C82 -126.68(19) . . . . ?
C74 C79 C78 C77 -0.2(3) . . . . ?
C00M N3 C2 N4 171.28(14) . . . . ?
C00M N3 C2 C36 -13.5(2) . . . . ?
C00M C01B C02F C03F -102.6(2) . . . . ?
C00M C01B C02F C03J 133.9(2) . . . . ?
C00M C01B C02K C02P -0.1(4) . . . . ?
C00M C01F C01O C032 101.1(2) . . . . ?
C00M C01F C01O C035 -134.27(19) . . . . ?
C00M C01F C02X C02P -1.5(4) . . . . ?
C12 N1 C1 N2 -146.48(15) . . . . ?
C12 N1 C1 C5 39.0(2) . . . . ?
C12 C13 C21 C22 127.41(19) . . . . ?
C12 C13 C21 C23 -108.5(2) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C17 C16 C15 -1.5(3) . . . . ?
C12 C17 C18 C19 -114.6(2) . . . . ?
C12 C17 C18 C20 121.9(2) . . . . ?
C60 C55 C56 C57 1.5(2) . . . . ?
C24 N2 C1 N1 -166.53(14) . . . . ?
C24 N2 C1 C5 7.6(3) . . . . ?
C24 C25 C33 C34 -125.11(19) . . . . ?
C24 C25 C33 C35 109.4(2) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C24 C29 C30 C31 148.7(2) . . . . ?
C24 C29 C30 C32 -82.5(3) . . . . ?
C24 C29 C28 C27 1.0(3) . . . . ?
C6 C5 C1 N1 46.0(2) . . . . ?
C6 C5 C1 N2 -127.87(17) . . . . ?
C6 C5 C11 C10 -1.5(2) . . . . ?
C43 N4 C2 N3 -172.59(16) . . . . ?
C43 N4 C2 C36 12.6(3) . . . . ?
C43 C44 C45 C46 2.2(3) . . . . ?
C43 C44 C52 C53 -107.4(2) . . . . ?
C43 C44 C52 C54 128.9(2) . . . . ?
C43 C48 C47 C46 0.9(3) . . . . ?
C43 C48 C49 C50 92.2(3) . . . . ?
C43 C48 C49 C51 -140.9(3) . . . . ?
C56 C55 C60 C59 -1.0(3) . . . . ?
C93 N6 C3 N5 173.95(15) . . . . ?
C93 N6 C3 C86 -10.7(3) . . . . ?
C93 C94 C95 C96 -1.0(3) . . . . ?
C93 C94 C102 C103 -128.0(2) . . . . ?
C93 C94 C102 C104 106.6(2) . . . . ?
C93 C98 C97 C96 0.1(3) . . . . ?
C93 C98 C99 C100 139.0(3) . . . . ?
C93 C98 C99 C101 -95.0(3) . . . . ?
C62 N8 C4 N7 168.08(14) . . . . ?
C62 N8 C4 C55 -7.0(3) . . . . ?
C62 C63 C70 C69 -153.4(11) . . . . ?
C62 C63 C70 C68 66(2) . . . . ?
C62 C63 C64 C65 -2.3(4) . . . . ?
C62 C63 C1C C1A 97.9(19) . . . . ?
C62 C63 C1C C1B -147.5(15) . . . . ?
C62 C67 C68B C69B -86.2(17) . . . . ?
C62 C67 C68B C70B 164.8(12) . . . . ?
C62 C67 C66 C65 0.4(4) . . . . ?
C62 C67 C68A C70A 129.5(13) . . . . ?
C62 C67 C68A C69A -97.4(12) . . . . ?
C25 C24 C29 C30 -179.94(18) . . . . ?
C25 C24 C29 C28 -0.4(3) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C7 C8 C10 C11 0.3(3) . . . . ?
C41 C36 C37 C38 -0.1(3) . . . . ?
C11 C5 C1 N1 -138.50(15) . . . . ?
C11 C5 C1 N2 47.7(2) . . . . ?
C11 C5 C6 C7 0.2(2) . . . . ?
C75 C74 C79 C80 -176.49(15) . . . . ?
C75 C74 C79 C78 1.3(2) . . . . ?
C75 C76 C77 C78 1.2(3) . . . . ?
C105 N5 C3 N6 -166.97(16) . . . . ?
C105 N5 C3 C86 17.2(2) . . . . ?
C105 C106 C107 C108 0.1(4) . . . . ?
C105 C110 C111 C112 -137.2(2) . . . . ?
C105 C110 C111 C113 99.4(3) . . . . ?
C105 C110 C109 C108 -1.1(4) . . . . ?
C79 C74 C75 C76 -1.1(2) . . . . ?
C79 C74 C75 C83 176.52(16) . . . . ?
C13 C12 C17 C16 2.7(2) . . . . ?
C13 C12 C17 C18 -175.78(17) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C94 C93 C98 C97 0.0(3) . . . . ?
C94 C93 C98 C99 177.84(19) . . . . ?
C59 C58 C57 C56 -0.1(3) . . . . ?
C17 C12 C13 C21 177.00(15) . . . . ?
C17 C12 C13 C14 -2.1(2) . . . . ?
C17 C16 C15 C14 -0.3(3) . . . . ?
C01B C00M C01F C01O -176.43(17) . . . . ?
C01B C00M C01F C02X 1.8(3) . . . . ?
C01B C02K C02P C02X 0.3(5) . . . . ?
C91 C86 C87 C88 -0.9(3) . . . . ?
C10 C8 C7 C6 -1.6(3) . . . . ?
C33 C25 C26 C27 179.6(2) . . . . ?
C01F C00M C01B C02F 176.81(18) . . . . ?
C01F C00M C01B C02K -1.0(3) . . . . ?
C44 C43 C48 C47 0.3(3) . . . . ?
C44 C43 C48 C49 -177.12(18) . . . . ?
C29 C24 C25 C33 -179.64(16) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
C29 C28 C27 C26 -1.2(4) . . . . ?
C80 C79 C78 C77 177.66(19) . . . . ?
C40 C39 C38 C37 -0.1(3) . . . . ?
C90 C89 C88 C87 -1.8(4) . . . . ?
C21 C13 C14 C15 -178.89(19) . . . . ?
C114 C106 C107 C108 -179.1(3) . . . . ?
C63 C62 C67 C68B 168.9(9) . . . . ?
C63 C62 C67 C66 -3.0(3) . . . . ?
C63 C62 C67 C68A 175.3(6) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C01O C01F C02X C02P 176.7(2) . . . . ?
C48 C43 C44 C45 -1.8(2) . . . . ?
C48 C43 C44 C52 176.48(16) . . . . ?
C48 C47 C46 C45 -0.6(4) . . . . ?
C106 C105 C110 C111 -175.6(2) . . . . ?
C106 C105 C110 C109 2.4(3) . . . . ?
C106 C107 C108 C109 1.1(5) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C76 C75 C83 C84 55.9(2) . . . . ?
C76 C75 C83 C85 -67.3(2) . . . . ?
C76 C77 C78 C79 -1.0(3) . . . . ?
C83 C75 C76 C77 -177.9(2) . . . . ?
C87 C86 C91 C90 0.6(3) . . . . ?
C16 C17 C18 C19 67.0(2) . . . . ?
C16 C17 C18 C20 -56.6(2) . . . . ?
C16 C15 C14 C13 0.9(3) . . . . ?
C14 C13 C21 C22 -53.5(2) . . . . ?
C14 C13 C21 C23 70.5(2) . . . . ?
C26 C25 C33 C34 55.5(2) . . . . ?
C26 C25 C33 C35 -70.0(2) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C67 C62 C63 C70 -169.9(10) . . . . ?
C67 C62 C63 C64 3.9(3) . . . . ?
C67 C62 C63 C1C -179.8(9) . . . . ?
C67 C66 C65 C64 1.2(5) . . . . ?
C110 C105 C106 C114 177.24(18) . . . . ?
C110 C105 C106 C107 -1.9(3) . . . . ?
C110 C109 C108 C107 -0.6(5) . . . . ?
C98 C93 C94 C95 0.4(2) . . . . ?
C98 C93 C94 C102 -177.56(17) . . . . ?
C95 C94 C102 C103 54.1(3) . . . . ?
C95 C94 C102 C104 -71.4(3) . . . . ?
C95 C96 C97 C98 -0.7(4) . . . . ?
C47 C48 C49 C50 -85.1(3) . . . . ?
C47 C48 C49 C51 41.7(3) . . . . ?
C47 C46 C45 C44 -1.0(4) . . . . ?
C102 C94 C95 C96 177.1(2) . . . . ?
C18 C17 C16 C15 177.0(2) . . . . ?
C9 C8 C7 C6 178.23(18) . . . . ?
C9 C8 C10 C11 -179.55(18) . . . . ?
C88 C89 C90 C91 1.4(3) . . . . ?
C78 C79 C80 C81 -67.2(2) . . . . ?
C78 C79 C80 C82 55.6(2) . . . . ?
C97 C96 C95 C94 1.1(4) . . . . ?
C97 C98 C99 C100 -43.2(4) . . . . ?
C97 C98 C99 C101 82.8(3) . . . . ?
C30 C29 C28 C27 -179.4(2) . . . . ?
C02F C01B C02K C02P -178.0(2) . . . . ?
C45 C44 C52 C53 70.8(2) . . . . ?
C45 C44 C52 C54 -52.9(3) . . . . ?
C52 C44 C45 C46 -176.1(2) . . . . ?
C61 C58 C57 C56 -179.72(18) . . . . ?
C61 C58 C59 C60 -179.77(19) . . . . ?
C02K C01B C02F C03F 75.1(3) . . . . ?
C02K C01B C02F C03J -48.4(3) . . . . ?
C02K C02P C02X C01F 0.5(5) . . . . ?
C92 C89 C90 C91 -180.0(2) . . . . ?
C92 C89 C88 C87 179.6(2) . . . . ?
C28 C29 C30 C31 -30.9(3) . . . . ?
C28 C29 C30 C32 97.9(3) . . . . ?
C70 C63 C64 C65 171.8(10) . . . . ?
C42 C39 C40 C41 -178.77(19) . . . . ?
C42 C39 C38 C37 178.0(2) . . . . ?
C115 C114 C106 C105 -103.9(2) . . . . ?
C115 C114 C106 C107 75.3(3) . . . . ?
C68B C67 C66 C65 -170.8(9) . . . . ?
C49 C48 C47 C46 178.4(2) . . . . ?
C99 C98 C97 C96 -177.7(2) . . . . ?
C02X C01F C01O C032 -77.1(3) . . . . ?
C02X C01F C01O C035 47.6(3) . . . . ?
C111 C110 C109 C108 177.0(3) . . . . ?
C64 C63 C70 C69 32.8(17) . . . . ?
C64 C63 C70 C68 -108.0(18) . . . . ?
C64 C63 C1C C1A -86.1(17) . . . . ?
C64 C63 C1C C1B 28(2) . . . . ?
C66 C67 C68B C69B 85.1(17) . . . . ?
C66 C67 C68B C70B -23.9(17) . . . . ?
C66 C67 C68A C70A -52.2(13) . . . . ?
C66 C67 C68A C69A 80.9(12) . . . . ?
C116 C114 C106 C105 131.5(2) . . . . ?
C116 C114 C106 C107 -49.4(3) . . . . ?
C109 C110 C111 C112 44.9(4) . . . . ?
C109 C110 C111 C113 -78.5(3) . . . . ?
C68A C67 C66 C65 -178.0(6) . . . . ?
C1C C63 C64 C65 -178.2(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 136 electrons were 
found in a volume of 1506Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
2.5 [C6H14] per Unit Cell 
which account for 125 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 0.000 -0.661 0.000 711.0 64.4 '1.25 hexane'
2 0.002 0.022 0.249 22.6 1.5 '0.5 ?'
3 -0.285 -0.976 0.500 721.0 65.8 '1.25 hexane'
4 -0.002 -0.022 0.751 22.6 1.5 '0.5 ?'
5 -0.018 0.497 0.247 14.2 1.2 ?
6 0.018 0.503 0.753 14.2 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_JW073_colorless_measurment_autored
_database_code_depnum_ccdc_archive 'CCDC 2480364'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_JW073_colorless_measurment_autored 
;
PROBLEM: Short Inter D...A Contact  P1       ..O2       .       2.73 Ang.
RESPONSE: This is a close-contact non-covalent interaction between the cation and the anion.
;
_vrf_PLAT430_JW073_colorless_measurment_autored_2 
;
PROBLEM: Short Inter D...A Contact  P2       ..O2       .       2.89 Ang.
RESPONSE: his is a close-contact non-covalent interaction between the cation and the anion.
;
# Added during the CSD deposition process: Wednesday 13 August 2025 01:15 PM
# end Validation Reply Form

_audit_creation_date             2025-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_formula_moiety         'C F3 O3 S, C32 H41 N2 P2'
_chemical_formula_sum            'C33 H41 F3 N2 O3 P2 S'
_chemical_formula_weight         664.714
_chemical_oxdiff_formula         'C H N P O F'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.1104(2)
_cell_length_b                   13.7238(2)
_cell_length_c                   20.3093(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.664(1)
_cell_angle_gamma                90
_cell_volume                     3345.27(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10807
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.8230
_cell_measurement_theta_min      3.6650
_cell_oxdiff_angle_alpha         89.9789(19)
_cell_oxdiff_angle_beta          97.6680(18)
_cell_oxdiff_angle_gamma         89.9626(16)
_cell_oxdiff_length_a            12.1078(2)
_cell_oxdiff_length_b            13.7279(3)
_cell_oxdiff_length_c            20.3076(5)
_cell_oxdiff_measurement_reflns_used 10807
_cell_oxdiff_volume              3345.25(13)
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1408.187
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -7 -5 0.0242
-5 -6 -5 0.0168
5 7 1 0.0177
1 4 -12 0.0186
2 -4 11 0.0218
0 8 6 0.0298
-1 -9 2 0.0254
3 8 2 0.0213
-1 -4 12 0.0224
8 0 -3 0.0307
-8 1 0 0.0317
7 4 1 0.0132
7 -3 -6 0.0407
-4 6 -5 0.0119
-4 -1 12 0.0310

_exptl_crystal_recrystallization_method 
'layered a solution of JW073 in ortho-difluorobenzene with Diethylether.'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7996 -7.2255 -5.4500 -0.3322 -0.9431 -0.0091
-4.9037 -5.8180 -4.5250 -0.0245 -0.9997 -0.0093
5.0061 6.7769 0.5642 0.0247 0.9454 0.3250
1.1202 4.0495 -11.7358 0.0103 -0.0023 0.9999
1.6020 -4.1442 10.8923 -0.2812 0.2097 -0.9365
0.4006 7.8551 6.0489 0.6074 0.7943 -0.0095
-1.0454 -8.7499 1.9953 -0.4928 -0.6482 -0.5804
3.0077 7.9673 2.3843 0.3204 0.9126 0.2540
-1.2684 -4.0129 11.7542 0.0062 -0.0077 -1.0000
7.8208 -0.0715 -3.0373 -0.7729 0.5898 0.2339
-7.7464 1.0648 0.1830 0.7943 -0.6074 0.0089
6.6205 4.3718 1.4497 -0.2817 0.9476 0.1507
6.5877 -3.4940 -6.4212 -0.9507 0.1247 0.2840
-4.3769 6.2950 -4.7152 0.7807 -0.0988 0.6171
-4.4930 -0.8354 11.6541 0.5277 -0.0722 -0.8464

_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9828
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28361
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9828
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.32
_diffrn_reflns_theta_min         3.68
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -43.00   0.50    0.63    --  -78.25  61.00  62.04   50
  2  ω    -74.00 -42.00   0.50    0.63    --  -63.77 -15.00 -60.00   64
  3  ω   -108.00 -79.00   0.50    0.63    --  -78.25 -85.00 -60.31   58
  4  ω   -104.00 -77.00   0.50    0.63    --  -63.77 -15.00 -60.00   54
  5  ω   -101.00 -70.00   0.50    0.63    --  -63.77   0.00-150.00   62
  6  ω    -60.00 -34.00   0.50    0.63    --  -63.77   0.00-150.00   52
  7  ω    -80.00 -44.00   0.50    0.63    --  -78.25  95.00-179.31   72
  8  ω    -86.00 -42.00   0.50    0.63    --  -78.25  97.00-156.34   88
  9  ω    -94.00 -46.00   0.50    0.63    --  -78.25 119.00-128.77   96
 10  ω    -83.00 -47.00   0.50    0.63    --  -78.25  97.00-124.44   72
 11  ω    -92.00 -46.00   0.50    0.63    --  -78.25 117.00 120.72   92
 12  ω     49.00 112.00   0.50    0.63    --   79.75  -3.00 -28.02  126
 13  ω     28.00  70.00   0.50    0.63    --   62.91 -95.00 150.00   84
 14  ω     29.00  63.00   0.50    0.63    --   62.91 -95.00  60.00   68
 15  ω     25.00  71.00   0.50    0.63    --   62.91 -95.00 -30.00   92
 16  ω     26.00  88.00   0.50    0.63    --   62.91-125.00 -90.00  124
 17  ω     46.00 121.00   0.50    0.63    --   79.75   8.00-138.00  150
 18  ω     64.00 126.00   0.50    0.63    --   79.75  22.00-116.70  124
 19  ω     65.00 124.00   0.50    0.63    --   79.75  21.00 -68.87  118
 20  ω     66.00 126.00   0.50    0.63    --   79.75  23.00 -28.57  120
 21  ω     77.00 114.00   0.50    0.63    --   79.75  20.00  71.85   74
 22  ω     64.00 115.00   0.50    0.63    --   79.75  22.00 146.24  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0924721000
_diffrn_orient_matrix_UB_12      0.0707257000
_diffrn_orient_matrix_UB_13      0.0146980000
_diffrn_orient_matrix_UB_21      0.0889611000
_diffrn_orient_matrix_UB_22      0.0710235000
_diffrn_orient_matrix_UB_23      0.0331942000
_diffrn_orient_matrix_UB_31      0.0041929000
_diffrn_orient_matrix_UB_32      0.0504685000
_diffrn_orient_matrix_UB_33      -0.0673897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5617
_reflns_number_total             6797
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3557
_refine_diff_density_min         -0.4170
_refine_diff_density_rms         0.0676
_refine_ls_d_res_high            0.7969
_refine_ls_d_res_low             12.0022
_refine_ls_goodness_of_fit_ref   1.0083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.0083
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+2.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0945
_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:
 C27(H27), C18(H18), C30(H30), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C25(H25), C11(H11), C23(H23), C4(H4), C24(H24), C6(H6),
 C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C19(H19a,H19b,H19c), C31(H31a,H31b,
 H31c), C32(H32a,H32b,H32c), C8(H8a,H8b,H8c), C16(H16a,H16b,H16c), C20(H20a,
 H20b,H20c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.26889(4) 0.66278(3) 0.39708(2) 0.02200(11) Uani 1.000000 .
P1 P 0.48229(4) 0.70207(3) 0.27008(2) 0.01820(10) Uani 1.000000 .
P2 P 0.54664(4) 0.74477(3) 0.36451(2) 0.01797(10) Uani 1.000000 .
F1 F 0.11022(11) 0.79432(11) 0.39770(6) 0.0446(3) Uani 1.000000 .
F3 F 0.26526(12) 0.83260(10) 0.45625(7) 0.0476(4) Uani 1.000000 .
O1 O 0.35525(11) 0.63346(10) 0.44886(7) 0.0295(3) Uani 1.000000 .
F2 F 0.15907(11) 0.72469(12) 0.49188(6) 0.0491(4) Uani 1.000000 .
O2 O 0.30850(12) 0.71392(11) 0.34253(7) 0.0323(3) Uani 1.000000 .
N1 N 0.60714(12) 0.72335(10) 0.23882(7) 0.0164(3) Uani 1.000000 .
N2 N 0.67840(12) 0.76738(10) 0.34244(7) 0.0161(3) Uani 1.000000 .
O3 O 0.18304(13) 0.59285(11) 0.37735(8) 0.0390(4) Uani 1.000000 .
C2 C 0.80326(14) 0.77719(13) 0.25454(8) 0.0181(4) Uani 1.000000 .
C22 C 0.66061(14) 0.61526(13) 0.15148(8) 0.0188(4) Uani 1.000000 .
C1 C 0.69632(14) 0.75601(12) 0.27894(8) 0.0161(3) Uani 1.000000 .
C26 C 0.54917(14) 0.76301(13) 0.12158(8) 0.0174(3) Uani 1.000000 .
C21 C 0.60853(14) 0.70110(13) 0.16813(8) 0.0165(3) Uani 1.000000 .
C10 C 0.81544(15) 0.73537(13) 0.44044(8) 0.0194(4) Uani 1.000000 .
C27 C 0.49239(15) 0.85635(13) 0.13949(8) 0.0194(4) Uani 1.000000 .
C14 C 0.78066(15) 0.90419(13) 0.40084(8) 0.0198(4) Uani 1.000000 .
C5 C 1.00140(15) 0.80887(15) 0.20187(9) 0.0247(4) Uani 1.000000 .
C3 C 0.80667(15) 0.84474(14) 0.20372(9) 0.0221(4) Uani 1.000000 .
C7 C 0.89967(15) 0.72767(14) 0.28048(9) 0.0217(4) Uani 1.000000 .
C9 C 0.76318(14) 0.80379(13) 0.39497(8) 0.0175(3) Uani 1.000000 .
C25 C 0.54134(16) 0.73556(13) 0.05492(9) 0.0213(4) Uani 1.000000 .
C11 C 0.88610(16) 0.77246(14) 0.49441(9) 0.0241(4) Uani 1.000000 .
C18 C 0.79628(15) 0.62607(13) 0.43391(9) 0.0220(4) Uani 1.000000 .
C30 C 0.71953(15) 0.54444(13) 0.20179(9) 0.0224(4) Uani 1.000000 .
C23 C 0.65155(16) 0.59264(13) 0.08389(9) 0.0225(4) Uani 1.000000 .
C4 C 0.90587(16) 0.86101(15) 0.17831(9) 0.0259(4) Uani 1.000000 .
C24 C 0.59212(16) 0.65126(14) 0.03665(9) 0.0240(4) Uani 1.000000 .
C28 C 0.53037(16) 0.94508(14) 0.10282(10) 0.0253(4) Uani 1.000000 .
C15 C 0.72308(16) 0.97851(13) 0.35234(9) 0.0237(4) Uani 1.000000 .
C6 C 0.99768(16) 0.74292(15) 0.25364(9) 0.0251(4) Uani 1.000000 .
C13 C 0.85296(15) 0.93619(14) 0.45583(9) 0.0249(4) Uani 1.000000 .
C12 C 0.90389(16) 0.87119(15) 0.50243(9) 0.0265(4) Uani 1.000000 .
C29 C 0.36551(15) 0.84577(15) 0.12474(10) 0.0267(4) Uani 1.000000 .
C19 C 0.72149(18) 0.59098(15) 0.48452(10) 0.0305(4) Uani 1.000000 .
C31 C 0.83527(17) 0.51720(16) 0.18508(10) 0.0310(5) Uani 1.000000 .
C32 C 0.64682(18) 0.45381(15) 0.20513(10) 0.0309(5) Uani 1.000000 .
C8 C 1.10774(17) 0.82250(17) 0.17198(11) 0.0341(5) Uani 1.000000 .
C33 C 0.19661(17) 0.75819(16) 0.43726(10) 0.0305(4) Uani 1.000000 .
C16 C 0.64154(19) 1.03951(16) 0.38652(10) 0.0351(5) Uani 1.000000 .
C20 C 0.90602(18) 0.56911(16) 0.44282(11) 0.0331(5) Uani 1.000000 .
C17 C 0.8073(2) 1.04296(16) 0.32289(11) 0.0382(5) Uani 1.000000 .
H25 H 0.50072(16) 0.77516(13) 0.02177(9) 0.0255(4) Uiso 1.000000 R
H24 H 0.58598(16) 0.63359(14) -0.00892(9) 0.0288(5) Uiso 1.000000 R
H23 H 0.68702(16) 0.53577(13) 0.07023(9) 0.0270(5) Uiso 1.000000 R
H13 H 0.86754(15) 1.00392(14) 0.46140(9) 0.0298(5) Uiso 1.000000 R
H12 H 0.95130(16) 0.89474(15) 0.54010(9) 0.0318(5) Uiso 1.000000 R
H11 H 0.92281(16) 0.72872(14) 0.52637(9) 0.0289(5) Uiso 1.000000 R
H7 H 0.89831(15) 0.68359(14) 0.31643(9) 0.0261(5) Uiso 1.000000 R
H6 H 1.06299(16) 0.70802(15) 0.27075(9) 0.0301(5) Uiso 1.000000 R
H4 H 0.90853(16) 0.90833(15) 0.14442(9) 0.0311(5) Uiso 1.000000 R
H3 H 0.74134(15) 0.87954(14) 0.18650(9) 0.0266(5) Uiso 1.000000 R
H27 H 0.51226(15) 0.86764(13) 0.18828(8) 0.0233(4) Uiso 1.000000 R
H18 H 0.75707(15) 0.61254(13) 0.38832(9) 0.0265(5) Uiso 1.000000 R
H30 H 0.72875(15) 0.57655(13) 0.24638(9) 0.0269(5) Uiso 1.000000 R
H28a H 0.61183(17) 0.9496(6) 0.1106(5) 0.0380(6) Uiso 1.000000 GR
H28b H 0.5057(10) 0.9382(5) 0.05509(12) 0.0380(6) Uiso 1.000000 GR
H28c H 0.4979(9) 1.00424(17) 0.1193(5) 0.0380(6) Uiso 1.000000 GR
H15 H 0.67916(16) 0.94208(13) 0.31501(9) 0.0284(5) Uiso 1.000000 R
H29a H 0.34413(18) 0.8349(10) 0.07705(14) 0.0400(6) Uiso 1.000000 GR
H29b H 0.3414(2) 0.7902(6) 0.1496(5) 0.0400(6) Uiso 1.000000 GR
H29c H 0.32991(16) 0.9054(4) 0.1381(6) 0.0400(6) Uiso 1.000000 GR
H19a H 0.7561(6) 0.6077(9) 0.52949(11) 0.0457(7) Uiso 1.000000 GR
H19b H 0.6485(4) 0.6227(8) 0.4755(5) 0.0457(7) Uiso 1.000000 GR
H19c H 0.7121(10) 0.5202(2) 0.4809(5) 0.0457(7) Uiso 1.000000 GR
H31a H 0.82761(17) 0.4805(9) 0.1433(4) 0.0464(7) Uiso 1.000000 GR
H31b H 0.8784(5) 0.57665(16) 0.1804(7) 0.0464(7) Uiso 1.000000 GR
H31c H 0.8739(5) 0.4770(9) 0.2209(4) 0.0464(7) Uiso 1.000000 GR
H32a H 0.5749(5) 0.4728(2) 0.2183(7) 0.0464(7) Uiso 1.000000 GR
H32b H 0.6348(10) 0.4225(6) 0.1614(2) 0.0464(7) Uiso 1.000000 GR
H32c H 0.6843(6) 0.4081(5) 0.2379(5) 0.0464(7) Uiso 1.000000 GR
H8a H 1.1004(5) 0.7915(10) 0.1281(3) 0.0512(7) Uiso 1.000000 GR
H8b H 1.1223(7) 0.89226(17) 0.1674(7) 0.0512(7) Uiso 1.000000 GR
H8c H 1.1697(3) 0.7926(10) 0.2010(4) 0.0512(7) Uiso 1.000000 GR
H16a H 0.5853(8) 0.9967(2) 0.4018(7) 0.0527(7) Uiso 1.000000 GR
H16b H 0.6822(3) 1.0736(9) 0.4247(5) 0.0527(7) Uiso 1.000000 GR
H16c H 0.6049(10) 1.0873(8) 0.3550(3) 0.0527(7) Uiso 1.000000 GR
H20a H 0.9542(5) 0.5932(7) 0.4112(5) 0.0497(7) Uiso 1.000000 GR
H20b H 0.9435(6) 0.5780(9) 0.4883(3) 0.0497(7) Uiso 1.000000 GR
H20c H 0.8906(2) 0.4997(2) 0.4347(7) 0.0497(7) Uiso 1.000000 GR
H17a H 0.8470(10) 1.0837(8) 0.35799(19) 0.0573(8) Uiso 1.000000 GR
H17b H 0.8608(8) 1.00176(16) 0.3036(7) 0.0573(8) Uiso 1.000000 GR
H17c H 0.7680(2) 1.0847(8) 0.2882(6) 0.0573(8) Uiso 1.000000 GR


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 1.4381(14) . ?
S1 O2 1.4464(14) . ?
S1 O3 1.4323(14) . ?
S1 C33 1.827(2) . ?
P1 P2 2.0568(6) . ?
P1 N1 1.7409(14) . ?
P2 N2 1.7419(15) . ?
F1 C33 1.327(2) . ?
F3 C33 1.341(3) . ?
F2 C33 1.335(2) . ?
N1 C1 1.340(2) . ?
N1 C21 1.470(2) . ?
N2 C1 1.345(2) . ?
N2 C9 1.466(2) . ?
C2 C1 1.476(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.392(2) . ?
C22 C21 1.399(2) . ?
C22 C30 1.518(2) . ?
C22 C23 1.397(2) . ?
C26 C21 1.397(2) . ?
C26 C27 1.521(2) . ?
C26 C25 1.396(2) . ?
C10 C9 1.407(2) . ?
C10 C11 1.394(3) . ?
C10 C18 1.521(3) . ?
C27 C28 1.530(2) . ?
C27 C29 1.533(2) . ?
C27 H27 1.0000 . ?
C14 C9 1.397(2) . ?
C14 C15 1.521(2) . ?
C14 C13 1.395(3) . ?
C5 C4 1.390(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.507(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C7 C6 1.386(3) . ?
C7 H7 0.9500 . ?
C25 C24 1.384(3) . ?
C25 H25 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C18 C19 1.535(3) . ?
C18 C20 1.532(3) . ?
C18 H18 1.0000 . ?
C30 C31 1.532(3) . ?
C30 C32 1.531(3) . ?
C30 H30 1.0000 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C15 C16 1.530(3) . ?
C15 C17 1.531(3) . ?
C15 H15 1.0000 . ?
C6 H6 0.9500 . ?
C13 C12 1.384(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 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
O2 S1 O1 114.38(9) . . ?
O3 S1 O1 116.56(9) . . ?
O3 S1 O2 114.42(9) . . ?
C33 S1 O1 102.65(9) . . ?
C33 S1 O2 102.83(9) . . ?
C33 S1 O3 103.42(10) . . ?
N1 P1 P2 93.02(5) . . ?
N2 P2 P1 93.27(5) . . ?
C1 N1 P1 120.20(11) . . ?
C21 N1 P1 116.42(11) . . ?
C21 N1 C1 123.36(14) . . ?
C1 N2 P2 119.77(12) . . ?
C9 N2 P2 116.75(11) . . ?
C9 N2 C1 123.38(14) . . ?
C3 C2 C1 119.62(16) . . ?
C7 C2 C1 120.40(16) . . ?
C7 C2 C3 119.95(16) . . ?
C30 C22 C21 124.29(15) . . ?
C23 C22 C21 116.47(16) . . ?
C23 C22 C30 119.16(16) . . ?
N2 C1 N1 113.69(15) . . ?
C2 C1 N1 122.26(14) . . ?
C2 C1 N2 124.06(15) . . ?
C27 C26 C21 123.98(15) . . ?
C25 C26 C21 117.02(16) . . ?
C25 C26 C27 119.00(16) . . ?
C22 C21 N1 118.37(15) . . ?
C26 C21 N1 117.56(15) . . ?
C26 C21 C22 123.83(15) . . ?
C11 C10 C9 116.60(17) . . ?
C18 C10 C9 123.44(16) . . ?
C18 C10 C11 119.95(16) . . ?
C28 C27 C26 112.28(14) . . ?
C29 C27 C26 110.30(15) . . ?
C29 C27 C28 109.81(15) . . ?
H27 C27 C26 108.10(9) . . ?
H27 C27 C28 108.10(10) . . ?
H27 C27 C29 108.10(10) . . ?
C15 C14 C9 123.71(16) . . ?
C13 C14 C9 116.80(17) . . ?
C13 C14 C15 119.46(17) . . ?
C6 C5 C4 119.03(17) . . ?
C8 C5 C4 120.95(18) . . ?
C8 C5 C6 120.02(18) . . ?
C4 C3 C2 119.72(18) . . ?
H3 C3 C2 120.14(11) . . ?
H3 C3 C4 120.14(11) . . ?
C6 C7 C2 119.75(17) . . ?
H7 C7 C2 120.13(10) . . ?
H7 C7 C6 120.13(11) . . ?
C10 C9 N2 117.40(15) . . ?
C14 C9 N2 118.80(15) . . ?
C14 C9 C10 123.55(16) . . ?
C24 C25 C26 120.70(17) . . ?
H25 C25 C26 119.65(11) . . ?
H25 C25 C24 119.65(11) . . ?
C12 C11 C10 121.46(18) . . ?
H11 C11 C10 119.27(11) . . ?
H11 C11 C12 119.27(11) . . ?
C19 C18 C10 110.35(15) . . ?
C20 C18 C10 111.91(16) . . ?
C20 C18 C19 109.94(16) . . ?
H18 C18 C10 108.18(9) . . ?
H18 C18 C19 108.18(11) . . ?
H18 C18 C20 108.18(11) . . ?
C31 C30 C22 111.66(15) . . ?
C32 C30 C22 109.19(15) . . ?
C32 C30 C31 111.12(16) . . ?
H30 C30 C22 108.26(9) . . ?
H30 C30 C31 108.26(11) . . ?
H30 C30 C32 108.26(10) . . ?
C24 C23 C22 121.28(17) . . ?
H23 C23 C22 119.36(11) . . ?
H23 C23 C24 119.36(11) . . ?
C3 C4 C5 120.76(18) . . ?
H4 C4 C5 119.62(11) . . ?
H4 C4 C3 119.62(11) . . ?
C23 C24 C25 120.69(17) . . ?
H24 C24 C25 119.66(11) . . ?
H24 C24 C23 119.66(11) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C16 C15 C14 109.94(15) . . ?
C17 C15 C14 111.63(16) . . ?
C17 C15 C16 111.42(17) . . ?
H15 C15 C14 107.90(10) . . ?
H15 C15 C16 107.90(11) . . ?
H15 C15 C17 107.90(11) . . ?
C7 C6 C5 120.70(18) . . ?
H6 C6 C5 119.65(11) . . ?
H6 C6 C7 119.65(11) . . ?
C12 C13 C14 121.28(18) . . ?
H13 C13 C14 119.36(11) . . ?
H13 C13 C12 119.36(11) . . ?
C13 C12 C11 120.29(18) . . ?
H12 C12 C11 119.85(11) . . ?
H12 C12 C13 119.85(11) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
F1 C33 S1 112.54(14) . . ?
F3 C33 S1 111.02(14) . . ?
F3 C33 F1 107.34(18) . . ?
F2 C33 S1 111.15(15) . . ?
F2 C33 F1 107.66(17) . . ?
F2 C33 F3 106.86(17) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 N2 C1 2.39(10) . . . . ?
P1 P2 N2 C9 178.99(9) . . . . ?
P1 N1 C1 N2 1.26(13) . . . . ?
P1 N1 C1 C2 -178.64(12) . . . . ?
P1 N1 C21 C22 -102.98(13) . . . . ?
P1 N1 C21 C26 71.60(13) . . . . ?
P2 P1 N1 C1 0.29(10) . . . . ?
P2 P1 N1 C21 178.71(9) . . . . ?
P2 N2 C1 N1 -2.58(13) . . . . ?
P2 N2 C1 C2 177.31(12) . . . . ?
P2 N2 C9 C10 79.27(13) . . . . ?
P2 N2 C9 C14 -95.17(13) . . . . ?
F1 C33 S1 O1 -178.43(15) . . . . ?
F1 C33 S1 O2 62.56(17) . . . . ?
F1 C33 S1 O3 -56.79(17) . . . . ?
F3 C33 S1 O1 61.22(15) . . . . ?
F3 C33 S1 O2 -57.78(16) . . . . ?
F3 C33 S1 O3 -177.13(14) . . . . ?
O1 S1 C33 F2 -57.58(11) . . . . ?
F2 C33 S1 O2 -176.59(14) . . . . ?
F2 C33 S1 O3 64.06(16) . . . . ?
N1 C1 N2 C9 -178.94(14) . . . . ?
N1 C1 C2 C3 57.91(19) . . . . ?
N1 C1 C2 C7 -119.91(18) . . . . ?
N1 C21 C22 C30 -2.06(19) . . . . ?
N1 C21 C22 C23 174.56(15) . . . . ?
N1 C21 C26 C27 5.71(18) . . . . ?
N1 C21 C26 C25 -173.46(15) . . . . ?
N2 C1 N1 C21 -177.05(13) . . . . ?
N2 C1 C2 C3 -121.98(18) . . . . ?
N2 C1 C2 C7 60.20(19) . . . . ?
N2 C9 C10 C11 -172.75(15) . . . . ?
N2 C9 C10 C18 5.87(18) . . . . ?
N2 C9 C14 C15 -5.02(18) . . . . ?
N2 C9 C14 C13 173.06(15) . . . . ?
C2 C1 N1 C21 3.1(2) . . . . ?
C2 C1 N2 C9 1.0(2) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C2 C7 C6 C5 1.4(2) . . . . ?
C22 C21 N1 C1 75.39(18) . . . . ?
C22 C21 C26 C27 179.96(16) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C1 N1 C21 C26 -110.04(17) . . . . ?
C1 N2 C9 C10 -104.27(17) . . . . ?
C1 N2 C9 C14 81.29(18) . . . . ?
C1 C2 C3 C4 -176.62(17) . . . . ?
C1 C2 C7 C6 175.13(17) . . . . ?
C26 C21 C22 C30 -176.26(16) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C26 C25 C24 C23 -0.0(2) . . . . ?
C21 C22 C30 C31 -131.27(19) . . . . ?
C21 C22 C30 C32 105.45(19) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C21 C26 C27 C28 125.05(18) . . . . ?
C21 C26 C27 C29 -112.11(18) . . . . ?
C21 C26 C25 C24 -0.96(19) . . . . ?
C10 C9 C14 C15 -179.09(16) . . . . ?
C10 C9 C14 C13 -1.0(2) . . . . ?
C10 C11 C12 C13 -1.2(2) . . . . ?
C27 C26 C25 C24 179.83(16) . . . . ?
C14 C9 C10 C11 1.4(2) . . . . ?
C14 C9 C10 C18 -179.99(16) . . . . ?
C14 C13 C12 C11 1.6(2) . . . . ?
C3 C2 C7 C6 -2.7(2) . . . . ?
C3 C4 C5 C6 -2.9(2) . . . . ?
C3 C4 C5 C8 176.78(18) . . . . ?
C7 C2 C3 C4 1.2(2) . . . . ?
C7 C6 C5 C4 1.4(2) . . . . ?
C7 C6 C5 C8 -178.28(18) . . . . ?
C9 C10 C11 C12 -0.24(19) . . . . ?
C9 C10 C18 C19 -105.05(18) . . . . ?
C9 C10 C18 C20 132.18(18) . . . . ?
C9 C14 C15 C16 111.74(19) . . . . ?
C9 C14 C15 C17 -124.08(19) . . . . ?
C9 C14 C13 C12 -0.5(2) . . . . ?
C25 C26 C27 C28 -55.79(18) . . . . ?
C25 C26 C27 C29 67.04(17) . . . . ?
C11 C10 C18 C19 73.52(18) . . . . ?
C11 C10 C18 C20 -49.24(19) . . . . ?
C18 C10 C11 C12 -178.92(17) . . . . ?
C30 C22 C23 C24 175.42(17) . . . . ?
C23 C22 C30 C31 52.20(19) . . . . ?
C23 C22 C30 C32 -71.08(18) . . . . ?
C15 C14 C13 C12 177.63(17) . . . . ?
C13 C14 C15 C16 -66.30(19) . . . . ?
C13 C14 C15 C17 57.88(19) . . . . ?


_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 2.361
_oxdiff_exptl_absorpt_empirical_full_min 0.546
_vrf_PLAT_430_JW073_colorless_measurment_autored 
;
PROBLEM: Short Inter D...A Contact P1 ..O2 . 2.73 Ang.:
RESPONSE: This is a close-contact non-covalent interaction between the cation and the anion.
;
####################################################################### 
# 
# 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_JW134
_database_code_depnum_ccdc_archive 'CCDC 2480366'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_formula_moiety         'C76 H102 N4 P4'
_chemical_formula_sum            'C76 H102 N4 P4'
_chemical_formula_weight         1195.579
_chemical_oxdiff_formula         'C H N P'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   22.3323(1)
_cell_length_b                   21.5645(1)
_cell_length_c                   29.5421(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14227.03(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32444
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.9830
_cell_measurement_theta_min      2.9760
_cell_oxdiff_angle_alpha         89.9967(4)
_cell_oxdiff_angle_beta          89.9722(4)
_cell_oxdiff_angle_gamma         90.0233(5)
_cell_oxdiff_length_a            22.33663(14)
_cell_oxdiff_length_b            21.56543(14)
_cell_oxdiff_length_c            29.53498(14)
_cell_oxdiff_measurement_reflns_used 32444
_cell_oxdiff_volume              14226.97(14)
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             5190.625
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 4 12 0.0727
10 -4 -12 0.0764
14 -4 -1 0.0703
-7 7 -14 0.0391
-13 6 -5 0.0611
-13 -3 8 0.0746
13 3 -8 0.0708
-11 -10 0 0.0727
-5 -12 8 0.0595
11 10 0 0.0671
-8 0 -16 0.0567
0 -12 -10 0.0746
-6 11 -8 0.0559
-5 1 -18 0.0584
7 -7 14 0.0410
1 -9 15 0.0500
4 12 7 0.0690
-2 -14 -2 0.0648
0 12 10 0.0764
7 -7 14 0.0410

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.2633 4.4735 12.0733 0.9232 0.3842 -0.0094
10.2633 -4.4735 -12.0733 -0.9232 -0.3842 0.0094
13.8306 -4.1190 -1.1603 -0.6416 -0.5468 0.5379
-6.6289 6.6574 -14.4139 -0.0043 -0.0094 -0.9999
-12.6724 5.7015 -5.0979 0.4595 0.3893 -0.7983
-12.8852 -3.1427 7.6519 0.5211 0.8535 -0.0093
12.8852 3.1427 -7.6519 -0.5211 -0.8535 0.0093
-10.6093 -9.5352 0.2571 -0.0801 0.9967 -0.0092
-5.4109 -11.6556 7.8346 -0.0704 0.8482 0.5250
10.6093 9.5352 -0.2571 0.0801 -0.9967 0.0092
-7.9953 0.3255 -15.9922 -0.2914 0.3459 -0.8919
-0.3567 -11.8556 -10.1838 -0.8535 0.5211 -0.0090
-5.9845 11.1835 -8.3957 0.3792 -0.2269 -0.8970
-4.5061 1.3709 -18.1283 -0.4263 0.1056 -0.8984
6.8737 -6.6373 14.2299 -0.0086 -0.0052 0.9999
0.6658 -8.8507 14.8271 0.1058 0.4261 0.8985
4.1801 12.3842 7.0217 0.6507 -0.7593 -0.0094
-1.8327 -13.8016 -2.0882 -0.6143 0.7190 0.3251
0.2320 11.9775 9.9191 0.8535 -0.5211 -0.0094
6.7051 -6.5128 14.4762 0.0104 -0.0010 0.9999

_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9697
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61112
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9697
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.14
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9697
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    1.30    --   63.06 -95.00-180.00   52
  2  ω     32.00  67.00   0.50    1.30    --   63.06 -95.00-120.00   70
  3  ω     30.00  70.00   0.50    1.30    --   63.06 -95.00 -30.00   80
  4  ω     38.00  75.00   0.50    1.30    --   75.67 -95.00   0.00   74
  5  ω     39.00  64.00   0.50    1.30    --   75.67 -95.00 -30.00   50
  6  ω     29.00  65.00   0.50    1.30    --   63.06 -95.00  90.00   72
  7  ω     27.00  67.00   0.50    1.30    --   63.06 -95.00 150.00   80
  8  ω     32.00  58.00   0.50    1.30    --   63.06 -95.00   0.00   52
  9  ω     40.00 101.00   0.50    1.30    --   63.06  15.00 -90.00  122
 10  ω     45.00 119.00   0.50    1.30    --   75.67  15.00 -30.00  148
 11  ω   -117.00 -74.00   0.50    1.30    --  -76.59-125.00  90.00   86
 12  ω   -103.00 -35.00   0.50    1.30    --  -76.59 125.00  60.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305877000
_diffrn_orient_matrix_UB_12      0.0433631000
_diffrn_orient_matrix_UB_13      0.0343969000
_diffrn_orient_matrix_UB_21      -0.0528137000
_diffrn_orient_matrix_UB_22      -0.0456663000
_diffrn_orient_matrix_UB_23      0.0038477000
_diffrn_orient_matrix_UB_31      0.0321246000
_diffrn_orient_matrix_UB_32      -0.0337257000
_diffrn_orient_matrix_UB_33      0.0390227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                12235
_reflns_number_total             13836
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2823
_refine_diff_density_min         -0.2483
_refine_diff_density_rms         0.0420
_refine_ls_d_res_high            0.8055
_refine_ls_d_res_low             14.7711
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    156
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.0300
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+5.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0819
_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:
 C30(H30), C59(H59), C27(H27), C15(H15), C71(H71), C62(H62), C18(H18), C74(H74)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42a,H42b), C39(H39a,H39b), C36(H36a,H36b), C33(H33a,H33b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C67(H67), C57(H57), C47(H47), C11(H11), C51(H51), C69(H69),
 C4(H4), C55(H55), C23(H23), C6(H6), C56(H56), C68(H68), C25(H25), C13(H13),
 C24(H24), C12(H12), C48(H48), C50(H50)
2.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C43(H43a,H43b,H43c), C32(H32a,H32b,H32c), C19(H19a,H19b,
 H19c), C16(H16a,H16b,H16c), C37(H37a,H37b,H37c), C44(H44a,H44b,H44c), C28(H28a,
 H28b,H28c), C17(H17a,H17b,H17c), C38(H38a,H38b,H38c), C29(H29a,H29b,H29c),
 C63(H63a,H63b,H63c), C64(H64a,H64b,H64c), C72(H72a,H72b,H72c), C60(H60a,H60b,
 H60c), C75(H75a,H75b,H75c), C76(H76a,H76b,H76c), C61(H61a,H61b,H61c), C8(H8a,
 H8b,H8c), C73(H73a,H73b,H73c), C52(H52a,H52b,H52c), C20(H20a,H20b,H20c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
P3 P 0.549362(13) 0.698098(13) 0.602136(10) 0.01672(7) Uani 1.000000 .
P4 P 0.626010(13) 0.634926(14) 0.593016(10) 0.01678(7) Uani 1.000000 .
P2 P 0.563778(13) 0.747407(13) 0.535905(10) 0.01672(7) Uani 1.000000 .
P1 P 0.640675(13) 0.801615(14) 0.561094(10) 0.01711(7) Uani 1.000000 .
N1 N 0.68508(4) 0.81839(4) 0.51350(3) 0.0174(2) Uani 1.000000 .
N3 N 0.64817(4) 0.61262(5) 0.64779(3) 0.0179(2) Uani 1.000000 .
N2 N 0.60799(4) 0.85359(5) 0.46918(3) 0.0191(2) Uani 1.000000 .
N4 N 0.55325(4) 0.59056(5) 0.67349(3) 0.0199(2) Uani 1.000000 .
C9 C 0.57979(5) 0.88763(6) 0.43413(4) 0.0199(2) Uani 1.000000 .
C2 C 0.71190(5) 0.87806(5) 0.44537(4) 0.0201(2) Uani 1.000000 .
C1 C 0.66467(5) 0.84966(5) 0.47488(4) 0.0182(2) Uani 1.000000 .
C21 C 0.74250(5) 0.78690(5) 0.51305(4) 0.0180(2) Uani 1.000000 .
C22 C 0.78511(5) 0.80209(6) 0.54647(4) 0.0205(2) Uani 1.000000 .
C66 C 0.75792(5) 0.61242(6) 0.63745(4) 0.0216(2) Uani 1.000000 .
C41 C 0.54642(6) 0.57673(6) 0.53322(4) 0.0213(2) Uani 1.000000 .
C65 C 0.70722(5) 0.63511(5) 0.66056(4) 0.0189(2) Uani 1.000000 .
C30 C 0.77723(5) 0.85450(6) 0.58034(4) 0.0214(2) Uani 1.000000 .
H30 H 0.73946(5) 0.87705(6) 0.57260(4) 0.0257(3) Uiso 1.000000 R
C46 C 0.63962(5) 0.54973(6) 0.71719(4) 0.0216(3) Uani 1.000000 .
C40 C 0.49873(5) 0.61401(5) 0.53819(4) 0.0211(2) Uani 1.000000 .
C45 C 0.60988(5) 0.58562(5) 0.67995(4) 0.0189(2) Uani 1.000000 .
C35 C 0.50221(6) 0.83852(6) 0.58870(4) 0.0231(3) Uani 1.000000 .
C3 C 0.75843(6) 0.91130(6) 0.46530(4) 0.0244(3) Uani 1.000000 .
H3 H 0.76033(6) 0.91464(6) 0.49733(4) 0.0292(3) Uiso 1.000000 R
C26 C 0.75405(5) 0.74008(6) 0.48093(4) 0.0212(2) Uani 1.000000 .
C10 C 0.54483(6) 0.85300(6) 0.40333(4) 0.0225(3) Uani 1.000000 .
C42 C 0.58591(6) 0.56376(6) 0.57348(4) 0.0216(2) Uani 1.000000 .
H42a H 0.61563(6) 0.53160(6) 0.56530(4) 0.0259(3) Uiso 1.000000 R
H42b H 0.56112(6) 0.54740(6) 0.59856(4) 0.0259(3) Uiso 1.000000 R
C14 C 0.58038(6) 0.95305(6) 0.43234(4) 0.0228(3) Uani 1.000000 .
C7 C 0.70975(6) 0.87469(6) 0.39835(4) 0.0248(3) Uani 1.000000 .
H7 H 0.67788(6) 0.85317(6) 0.38397(4) 0.0298(3) Uiso 1.000000 R
C67 C 0.81362(6) 0.63872(6) 0.64678(5) 0.0268(3) Uani 1.000000 .
H67 H 0.84790(6) 0.62479(6) 0.63069(5) 0.0322(3) Uiso 1.000000 R
C70 C 0.71317(6) 0.68140(6) 0.69394(4) 0.0218(3) Uani 1.000000 .
C54 C 0.46675(6) 0.60077(6) 0.72171(4) 0.0232(3) Uani 1.000000 .
C59 C 0.54017(6) 0.45178(6) 0.67562(5) 0.0273(3) Uani 1.000000 .
H59 H 0.57481(6) 0.47547(6) 0.66291(5) 0.0328(3) Uiso 1.000000 R
C53 C 0.50921(5) 0.56153(6) 0.70093(4) 0.0211(2) Uani 1.000000 .
C58 C 0.50301(6) 0.49644(6) 0.70401(4) 0.0238(3) Uani 1.000000 .
C31 C 0.82921(6) 0.90128(6) 0.57839(5) 0.0267(3) Uani 1.000000 .
H31a H 0.86666(9) 0.88039(12) 0.5865(3) 0.0401(4) Uiso 1.000000 GR
H31b H 0.8325(3) 0.9181(3) 0.54767(9) 0.0401(4) Uiso 1.000000 GR
H31c H 0.8216(2) 0.9352(2) 0.5997(2) 0.0401(4) Uiso 1.000000 GR
C39 C 0.48720(5) 0.64516(6) 0.58312(4) 0.0207(2) Uani 1.000000 .
H39a H 0.48108(5) 0.61280(6) 0.60643(4) 0.0249(3) Uiso 1.000000 R
H39b H 0.44973(5) 0.66950(6) 0.58089(4) 0.0249(3) Uiso 1.000000 R
C27 C 0.71023(6) 0.71999(6) 0.44426(4) 0.0238(3) Uani 1.000000 .
H27 H 0.67819(6) 0.75225(6) 0.44207(4) 0.0285(3) Uiso 1.000000 R
C36 C 0.50311(5) 0.80723(6) 0.54304(4) 0.0215(2) Uani 1.000000 .
H36a H 0.50812(5) 0.83935(6) 0.51941(4) 0.0258(3) Uiso 1.000000 R
H36b H 0.46386(5) 0.78704(6) 0.53802(4) 0.0258(3) Uiso 1.000000 R
C34 C 0.55003(6) 0.87060(6) 0.60261(4) 0.0234(3) Uani 1.000000 .
C57 C 0.45766(6) 0.47270(7) 0.73149(5) 0.0294(3) Uani 1.000000 .
H57 H 0.45332(6) 0.42903(7) 0.73418(5) 0.0353(3) Uiso 1.000000 R
C47 C 0.68549(6) 0.50858(6) 0.70644(4) 0.0262(3) Uani 1.000000 .
H47 H 0.69945(6) 0.50608(6) 0.67611(4) 0.0314(3) Uiso 1.000000 R
C11 C 0.51345(6) 0.88432(7) 0.36969(5) 0.0299(3) Uani 1.000000 .
H11 H 0.49092(6) 0.86131(7) 0.34820(5) 0.0358(4) Uiso 1.000000 R
C15 C 0.61612(6) 0.99333(6) 0.46505(4) 0.0238(3) Uani 1.000000 .
H15 H 0.63894(6) 0.96512(6) 0.48565(4) 0.0285(3) Uiso 1.000000 R
C71 C 0.66067(6) 0.70854(6) 0.72009(4) 0.0273(3) Uani 1.000000 .
H71 H 0.62475(6) 0.68221(6) 0.71386(4) 0.0327(3) Uiso 1.000000 R
C62 C 0.46784(6) 0.67054(6) 0.71418(4) 0.0271(3) Uani 1.000000 .
H62 H 0.49623(6) 0.67905(6) 0.68875(4) 0.0325(3) Uiso 1.000000 R
C51 C 0.62029(6) 0.55290(6) 0.76205(4) 0.0264(3) Uani 1.000000 .
H51 H 0.58900(6) 0.58060(6) 0.77016(4) 0.0317(3) Uiso 1.000000 R
C18 C 0.54175(6) 0.78269(6) 0.40657(4) 0.0257(3) Uani 1.000000 .
H18 H 0.55989(6) 0.77023(6) 0.43616(4) 0.0309(3) Uiso 1.000000 R
C69 C 0.77033(6) 0.70469(6) 0.70269(5) 0.0281(3) Uani 1.000000 .
H69 H 0.77528(6) 0.73518(6) 0.72559(5) 0.0338(3) Uiso 1.000000 R
C33 C 0.60273(6) 0.87752(6) 0.57118(4) 0.0234(3) Uani 1.000000 .
H33a H 0.63174(6) 0.90709(6) 0.58444(4) 0.0281(3) Uiso 1.000000 R
H33b H 0.58888(6) 0.89472(6) 0.54193(4) 0.0281(3) Uiso 1.000000 R
C4 C 0.80207(6) 0.93960(6) 0.43899(5) 0.0300(3) Uani 1.000000 .
H4 H 0.83330(6) 0.96220(6) 0.45330(5) 0.0360(4) Uiso 1.000000 R
C43 C 0.56578(6) 0.54719(6) 0.48947(4) 0.0287(3) Uani 1.000000 .
H43a H 0.5597(4) 0.50225(8) 0.49123(13) 0.0430(4) Uiso 1.000000 GR
H43b H 0.5420(3) 0.5641(3) 0.46449(6) 0.0430(4) Uiso 1.000000 GR
H43c H 0.60827(13) 0.5560(4) 0.48419(18) 0.0430(4) Uiso 1.000000 GR
C55 C 0.42301(6) 0.57457(7) 0.74943(4) 0.0286(3) Uani 1.000000 .
H55 H 0.39557(6) 0.60083(7) 0.76481(4) 0.0343(3) Uiso 1.000000 R
C23 C 0.83770(6) 0.76753(6) 0.54848(5) 0.0259(3) Uani 1.000000 .
H23 H 0.86620(6) 0.77625(6) 0.57149(5) 0.0311(3) Uiso 1.000000 R
C74 C 0.75503(6) 0.55979(6) 0.60354(5) 0.0267(3) Uani 1.000000 .
H74 H 0.71356(6) 0.54231(6) 0.60426(5) 0.0320(3) Uiso 1.000000 R
C6 C 0.75411(6) 0.90272(6) 0.37227(5) 0.0303(3) Uani 1.000000 .
H6 H 0.75236(6) 0.89937(6) 0.34024(5) 0.0363(4) Uiso 1.000000 R
C56 C 0.41885(6) 0.51100(7) 0.75491(5) 0.0311(3) Uani 1.000000 .
H56 H 0.38959(6) 0.49381(7) 0.77460(5) 0.0373(4) Uiso 1.000000 R
C68 C 0.81980(6) 0.68455(6) 0.67892(5) 0.0299(3) Uani 1.000000 .
H68 H 0.85800(6) 0.70223(6) 0.68469(5) 0.0358(4) Uiso 1.000000 R
C5 C 0.80081(6) 0.93543(6) 0.39205(5) 0.0313(3) Uani 1.000000 .
C32 C 0.77135(6) 0.83011(7) 0.62886(4) 0.0304(3) Uani 1.000000 .
H32a H 0.7396(3) 0.7988(4) 0.63010(8) 0.0456(4) Uiso 1.000000 GR
H32b H 0.80934(16) 0.8114(4) 0.63829(13) 0.0456(4) Uiso 1.000000 GR
H32c H 0.7614(5) 0.86450(11) 0.64920(7) 0.0456(4) Uiso 1.000000 GR
C25 C 0.80841(6) 0.70828(6) 0.48399(5) 0.0272(3) Uani 1.000000 .
H25 H 0.81743(6) 0.67719(6) 0.46225(5) 0.0327(3) Uiso 1.000000 R
C19 C 0.57700(6) 0.75087(6) 0.36912(5) 0.0305(3) Uani 1.000000 .
H19a H 0.5768(4) 0.70595(7) 0.3741(2) 0.0458(4) Uiso 1.000000 GR
H19b H 0.5586(3) 0.7602(4) 0.33979(6) 0.0458(4) Uiso 1.000000 GR
H19c H 0.61838(13) 0.7660(4) 0.3693(2) 0.0458(4) Uiso 1.000000 GR
C13 C 0.54688(6) 0.98192(6) 0.39844(5) 0.0298(3) Uani 1.000000 .
H13 H 0.54636(6) 1.02592(6) 0.39695(5) 0.0357(4) Uiso 1.000000 R
C16 C 0.57553(6) 1.03414(7) 0.49444(5) 0.0328(3) Uani 1.000000 .
H16a H 0.60025(6) 1.0610(3) 0.5136(3) 0.0491(5) Uiso 1.000000 GR
H16b H 0.5500(3) 1.0597(4) 0.47492(5) 0.0491(5) Uiso 1.000000 GR
H16c H 0.5504(3) 1.00777(7) 0.5136(3) 0.0491(5) Uiso 1.000000 GR
C24 C 0.84929(6) 0.72082(6) 0.51771(5) 0.0298(3) Uani 1.000000 .
H24 H 0.88526(6) 0.69747(6) 0.51977(5) 0.0357(4) Uiso 1.000000 R
C12 C 0.51443(7) 0.94837(7) 0.36695(5) 0.0340(3) Uani 1.000000 .
H12 H 0.49302(7) 0.96912(7) 0.34365(5) 0.0408(4) Uiso 1.000000 R
C37 C 0.44695(6) 0.82694(7) 0.61661(5) 0.0337(3) Uani 1.000000 .
H37a H 0.41146(7) 0.8397(5) 0.59947(15) 0.0505(5) Uiso 1.000000 GR
H37b H 0.4441(3) 0.78268(10) 0.6238(3) 0.0505(5) Uiso 1.000000 GR
H37c H 0.4493(2) 0.8509(4) 0.64474(17) 0.0505(5) Uiso 1.000000 GR
C44 C 0.45586(6) 0.63140(6) 0.50096(5) 0.0303(3) Uani 1.000000 .
H44a H 0.4606(3) 0.67546(13) 0.4937(2) 0.0454(4) Uiso 1.000000 GR
H44b H 0.4644(3) 0.6064(3) 0.47401(12) 0.0454(4) Uiso 1.000000 GR
H44c H 0.41470(7) 0.6236(5) 0.51098(14) 0.0454(4) Uiso 1.000000 GR
C48 C 0.71108(6) 0.47123(7) 0.73931(5) 0.0320(3) Uani 1.000000 .
H48 H 0.74218(6) 0.44329(7) 0.73120(5) 0.0384(4) Uiso 1.000000 R
C50 C 0.64659(7) 0.51575(7) 0.79487(5) 0.0325(3) Uani 1.000000 .
H50 H 0.63339(7) 0.51885(7) 0.82536(5) 0.0390(4) Uiso 1.000000 R
C28 C 0.68042(6) 0.65838(6) 0.45671(5) 0.0311(3) Uani 1.000000 .
H28a H 0.6509(3) 0.6474(2) 0.43350(19) 0.0466(5) Uiso 1.000000 GR
H28b H 0.71091(9) 0.62580(12) 0.4585(3) 0.0466(5) Uiso 1.000000 GR
H28c H 0.6604(4) 0.66247(15) 0.48607(17) 0.0466(5) Uiso 1.000000 GR
C17 C 0.66156(6) 1.03319(6) 0.43928(5) 0.0303(3) Uani 1.000000 .
H17a H 0.64024(6) 1.0629(3) 0.4200(3) 0.0454(4) Uiso 1.000000 GR
H17b H 0.6867(3) 1.0557(4) 0.46093(5) 0.0454(4) Uiso 1.000000 GR
H17c H 0.6868(3) 1.00646(8) 0.4204(3) 0.0454(4) Uiso 1.000000 GR
C38 C 0.55744(7) 0.90007(7) 0.64848(5) 0.0347(3) Uani 1.000000 .
H38a H 0.5915(3) 0.8811(4) 0.66413(16) 0.0520(5) Uiso 1.000000 GR
H38b H 0.5647(5) 0.94461(11) 0.64485(5) 0.0520(5) Uiso 1.000000 GR
H38c H 0.5210(2) 0.8937(4) 0.66631(14) 0.0520(5) Uiso 1.000000 GR
C29 C 0.74070(7) 0.71497(7) 0.39776(5) 0.0351(3) Uani 1.000000 .
H29a H 0.7700(4) 0.6811(3) 0.39829(12) 0.0527(5) Uiso 1.000000 GR
H29b H 0.71043(9) 0.7066(5) 0.37454(7) 0.0527(5) Uiso 1.000000 GR
H29c H 0.7611(4) 0.75404(19) 0.39079(17) 0.0527(5) Uiso 1.000000 GR
C49 C 0.69188(7) 0.47408(7) 0.78400(5) 0.0338(3) Uani 1.000000 .
C63 C 0.49083(7) 0.70524(7) 0.75578(5) 0.0361(3) Uani 1.000000 .
H63a H 0.4627(3) 0.6996(4) 0.78090(12) 0.0542(5) Uiso 1.000000 GR
H63b H 0.5301(2) 0.6888(4) 0.7644(2) 0.0542(5) Uiso 1.000000 GR
H63c H 0.4944(5) 0.74949(10) 0.74873(13) 0.0542(5) Uiso 1.000000 GR
C64 C 0.40630(7) 0.69519(7) 0.70009(5) 0.0371(3) Uani 1.000000 .
H64a H 0.3932(2) 0.6741(4) 0.6724(2) 0.0556(5) Uiso 1.000000 GR
H64b H 0.37736(13) 0.6873(5) 0.72436(17) 0.0556(5) Uiso 1.000000 GR
H64c H 0.40895(13) 0.73989(12) 0.6945(4) 0.0556(5) Uiso 1.000000 GR
C72 C 0.64657(7) 0.77453(7) 0.70427(6) 0.0379(3) Uani 1.000000 .
H72a H 0.6807(2) 0.80162(13) 0.7109(3) 0.0569(5) Uiso 1.000000 GR
H72b H 0.6390(5) 0.77438(11) 0.67160(9) 0.0569(5) Uiso 1.000000 GR
H72c H 0.6110(3) 0.7898(2) 0.7202(3) 0.0569(5) Uiso 1.000000 GR
C60 C 0.50229(7) 0.42854(7) 0.63576(5) 0.0395(4) Uani 1.000000 .
H60a H 0.4674(3) 0.4059(5) 0.64731(5) 0.0592(5) Uiso 1.000000 GR
H60b H 0.4888(4) 0.46397(8) 0.6177(2) 0.0592(5) Uiso 1.000000 GR
H60c H 0.52645(17) 0.4008(4) 0.6168(2) 0.0592(5) Uiso 1.000000 GR
C75 C 0.79876(7) 0.50762(7) 0.61610(6) 0.0409(4) Uani 1.000000 .
H75a H 0.83999(7) 0.52258(18) 0.6129(4) 0.0613(6) Uiso 1.000000 GR
H75b H 0.7917(4) 0.4948(4) 0.64749(14) 0.0613(6) Uiso 1.000000 GR
H75c H 0.7925(4) 0.4722(2) 0.5959(3) 0.0613(6) Uiso 1.000000 GR
C76 C 0.76767(7) 0.58173(8) 0.55525(5) 0.0398(4) Uani 1.000000 .
H76a H 0.7399(4) 0.6152(4) 0.54735(15) 0.0597(5) Uiso 1.000000 GR
H76b H 0.80893(18) 0.5970(5) 0.55325(11) 0.0597(5) Uiso 1.000000 GR
H76c H 0.7623(5) 0.54707(16) 0.53419(7) 0.0597(5) Uiso 1.000000 GR
C61 C 0.56536(8) 0.39752(7) 0.70310(6) 0.0427(4) Uani 1.000000 .
H61a H 0.5876(5) 0.41357(7) 0.7292(2) 0.0640(6) Uiso 1.000000 GR
H61b H 0.53235(8) 0.3713(3) 0.7137(3) 0.0640(6) Uiso 1.000000 GR
H61c H 0.5923(4) 0.3730(3) 0.68400(13) 0.0640(6) Uiso 1.000000 GR
C8 C 0.84895(7) 0.96616(8) 0.36376(6) 0.0467(4) Uani 1.000000 .
H8a H 0.8517(4) 1.01013(16) 0.3719(3) 0.0700(6) Uiso 1.000000 GR
H8b H 0.88750(13) 0.9459(4) 0.3695(3) 0.0700(6) Uiso 1.000000 GR
H8c H 0.8388(3) 0.9623(5) 0.33161(6) 0.0700(6) Uiso 1.000000 GR
C73 C 0.67220(8) 0.70726(9) 0.77114(5) 0.0459(4) Uani 1.000000 .
H73a H 0.6826(6) 0.66501(15) 0.78045(9) 0.0688(6) Uiso 1.000000 GR
H73b H 0.7053(4) 0.7354(5) 0.77846(8) 0.0688(6) Uiso 1.000000 GR
H73c H 0.6360(2) 0.7206(6) 0.78721(5) 0.0688(6) Uiso 1.000000 GR
C52 C 0.71869(9) 0.43186(8) 0.81953(6) 0.0499(4) Uani 1.000000 .
H52a H 0.6892(2) 0.4004(4) 0.8282(3) 0.0748(7) Uiso 1.000000 GR
H52b H 0.7544(4) 0.4115(5) 0.80720(16) 0.0748(7) Uiso 1.000000 GR
H52c H 0.7298(6) 0.45636(12) 0.84617(19) 0.0748(7) Uiso 1.000000 GR
C20 C 0.47753(7) 0.75960(8) 0.40598(7) 0.0487(5) Uani 1.000000 .
H20a H 0.4594(2) 0.7689(5) 0.37654(17) 0.0731(7) Uiso 1.000000 GR
H20b H 0.47701(8) 0.71470(13) 0.4111(4) 0.0731(7) Uiso 1.000000 GR
H20c H 0.45471(16) 0.7803(5) 0.4299(3) 0.0731(7) Uiso 1.000000 GR


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
P3 P4 2.2042(4) . ?
P3 P2 2.2500(4) . ?
P3 C39 1.8830(12) . ?
P4 N3 1.7592(10) . ?
P4 C42 1.8681(12) . ?
P2 P1 2.2067(4) . ?
P2 C36 1.8826(12) . ?
P1 N1 1.7582(10) . ?
P1 C33 1.8670(12) . ?
N1 C1 1.4015(15) . ?
N1 C21 1.4509(14) . ?
N3 C65 1.4549(15) . ?
N3 C45 1.4046(15) . ?
N2 C9 1.4167(15) . ?
N2 C1 1.2799(15) . ?
N4 C45 1.2835(16) . ?
N4 C53 1.4201(15) . ?
C9 C10 1.4126(17) . ?
C9 C14 1.4119(17) . ?
C2 C1 1.4992(16) . ?
C2 C3 1.3930(17) . ?
C2 C7 1.3918(18) . ?
C21 C22 1.4098(17) . ?
C21 C26 1.4096(17) . ?
C22 C30 1.5197(17) . ?
C22 C23 1.3921(17) . ?
C66 C65 1.4097(17) . ?
C66 C67 1.3947(18) . ?
C66 C74 1.5151(18) . ?
C41 C40 1.3424(18) . ?
C41 C42 1.5069(17) . ?
C41 C43 1.5044(17) . ?
C65 C70 1.4094(17) . ?
C30 H30 1.0000 . ?
C30 C31 1.5390(17) . ?
C30 C32 1.5323(18) . ?
C46 C45 1.5000(16) . ?
C46 C47 1.3921(18) . ?
C46 C51 1.3954(18) . ?
C40 C39 1.5098(17) . ?
C40 C44 1.5054(17) . ?
C35 C36 1.5083(18) . ?
C35 C34 1.3372(18) . ?
C35 C37 1.5051(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3879(18) . ?
C26 C27 1.5227(17) . ?
C26 C25 1.3972(17) . ?
C10 C11 1.3909(18) . ?
C10 C18 1.5208(18) . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C14 C15 1.5246(17) . ?
C14 C13 1.3967(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3929(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(2) . ?
C70 C71 1.5212(18) . ?
C70 C69 1.3958(18) . ?
C54 C53 1.4114(17) . ?
C54 C62 1.5211(18) . ?
C54 C55 1.3943(18) . ?
C59 H59 1.0000 . ?
C59 C58 1.5229(18) . ?
C59 C60 1.534(2) . ?
C59 C61 1.5312(19) . ?
C53 C58 1.4134(18) . ?
C58 C57 1.3953(18) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.5309(18) . ?
C27 C29 1.5368(18) . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C34 C33 1.5065(17) . ?
C34 C38 1.5057(18) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.3851(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C15 H15 1.0000 . ?
C15 C16 1.5330(18) . ?
C15 C17 1.5324(18) . ?
C71 H71 1.0000 . ?
C71 C72 1.531(2) . ?
C71 C73 1.5301(19) . ?
C62 H62 1.0000 . ?
C62 C63 1.528(2) . ?
C62 C64 1.5310(19) . ?
C51 H51 0.9500 . ?
C51 C50 1.3883(19) . ?
C18 H18 1.0000 . ?
C18 C19 1.5215(19) . ?
C18 C20 1.5183(19) . ?
C69 H69 0.9500 . ?
C69 C68 1.379(2) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3814(19) . ?
C74 H74 1.0000 . ?
C74 C75 1.5354(19) . ?
C74 C76 1.529(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C56 H56 0.9500 . ?
C68 H68 0.9500 . ?
C5 C8 1.5144(19) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.378(2) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.3834(19) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.389(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(2) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C49 C52 1.5132(19) . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C64 H64a 0.9800 . ?
C64 H64b 0.9800 . ?
C64 H64c 0.9800 . ?
C72 H72a 0.9800 . ?
C72 H72b 0.9800 . ?
C72 H72c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C75 H75a 0.9800 . ?
C75 H75b 0.9800 . ?
C75 H75c 0.9800 . ?
C76 H76a 0.9800 . ?
C76 H76b 0.9800 . ?
C76 H76c 0.9800 . ?
C61 H61a 0.9800 . ?
C61 H61b 0.9800 . ?
C61 H61c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C73 H73a 0.9800 . ?
C73 H73b 0.9800 . ?
C73 H73c 0.9800 . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P3 P4 94.282(15) . . ?
C39 P3 P4 99.29(4) . . ?
C39 P3 P2 97.61(4) . . ?
N3 P4 P3 105.96(3) . . ?
C42 P4 P3 99.97(4) . . ?
C42 P4 N3 101.21(5) . . ?
P1 P2 P3 93.925(15) . . ?
C36 P2 P3 97.09(4) . . ?
C36 P2 P1 99.17(4) . . ?
N1 P1 P2 106.16(3) . . ?
C33 P1 P2 99.50(4) . . ?
C33 P1 N1 101.73(5) . . ?
C1 N1 P1 124.51(8) . . ?
C21 N1 P1 114.17(8) . . ?
C21 N1 C1 120.34(9) . . ?
C65 N3 P4 113.72(8) . . ?
C45 N3 P4 124.35(8) . . ?
C45 N3 C65 120.98(9) . . ?
C1 N2 C9 124.77(10) . . ?
C53 N4 C45 124.12(10) . . ?
C10 C9 N2 116.28(11) . . ?
C14 C9 N2 122.74(11) . . ?
C14 C9 C10 120.61(11) . . ?
C3 C2 C1 119.29(11) . . ?
C7 C2 C1 122.34(11) . . ?
C7 C2 C3 118.32(11) . . ?
N2 C1 N1 117.44(10) . . ?
C2 C1 N1 116.18(10) . . ?
C2 C1 N2 126.31(11) . . ?
C22 C21 N1 118.78(10) . . ?
C26 C21 N1 120.21(10) . . ?
C26 C21 C22 120.95(11) . . ?
C30 C22 C21 123.75(11) . . ?
C23 C22 C21 118.36(11) . . ?
C23 C22 C30 117.89(11) . . ?
C67 C66 C65 118.64(12) . . ?
C74 C66 C65 123.09(11) . . ?
C74 C66 C67 118.25(11) . . ?
C42 C41 C40 119.29(11) . . ?
C43 C41 C40 125.13(12) . . ?
C43 C41 C42 115.55(11) . . ?
C66 C65 N3 119.13(10) . . ?
C70 C65 N3 120.19(10) . . ?
C70 C65 C66 120.60(11) . . ?
H30 C30 C22 107.98(6) . . ?
C31 C30 C22 112.05(10) . . ?
C31 C30 H30 107.98(7) . . ?
C32 C30 C22 111.74(11) . . ?
C32 C30 H30 107.98(7) . . ?
C32 C30 C31 108.94(10) . . ?
C47 C46 C45 119.16(11) . . ?
C51 C46 C45 122.30(11) . . ?
C51 C46 C47 118.40(11) . . ?
C39 C40 C41 119.85(11) . . ?
C44 C40 C41 125.02(12) . . ?
C44 C40 C39 115.02(11) . . ?
N4 C45 N3 117.70(10) . . ?
C46 C45 N3 116.13(10) . . ?
C46 C45 N4 126.03(11) . . ?
C34 C35 C36 119.71(11) . . ?
C37 C35 C36 115.25(11) . . ?
C37 C35 C34 124.91(13) . . ?
H3 C3 C2 119.56(7) . . ?
C4 C3 C2 120.89(12) . . ?
C4 C3 H3 119.56(8) . . ?
C27 C26 C21 124.41(11) . . ?
C25 C26 C21 117.84(12) . . ?
C25 C26 C27 117.70(11) . . ?
C11 C10 C9 118.83(12) . . ?
C18 C10 C9 120.75(11) . . ?
C18 C10 C11 120.42(12) . . ?
C41 C42 P4 111.84(8) . . ?
H42a C42 P4 109.25(4) . . ?
H42a C42 C41 109.25(7) . . ?
H42b C42 P4 109.25(4) . . ?
H42b C42 C41 109.25(7) . . ?
H42b C42 H42a 107.9 . . ?
C15 C14 C9 123.39(11) . . ?
C13 C14 C9 117.85(12) . . ?
C13 C14 C15 118.75(11) . . ?
H7 C7 C2 119.84(7) . . ?
C6 C7 C2 120.32(12) . . ?
C6 C7 H7 119.84(8) . . ?
H67 C67 C66 119.42(8) . . ?
C68 C67 C66 121.16(12) . . ?
C68 C67 H67 119.42(8) . . ?
C71 C70 C65 123.72(11) . . ?
C69 C70 C65 118.07(11) . . ?
C69 C70 C71 118.19(11) . . ?
C62 C54 C53 121.25(11) . . ?
C55 C54 C53 118.89(12) . . ?
C55 C54 C62 119.86(12) . . ?
C58 C59 H59 107.77(7) . . ?
C60 C59 H59 107.77(8) . . ?
C60 C59 C58 109.19(11) . . ?
C61 C59 H59 107.77(8) . . ?
C61 C59 C58 113.04(12) . . ?
C61 C59 C60 111.09(12) . . ?
C54 C53 N4 116.69(11) . . ?
C58 C53 N4 122.84(11) . . ?
C58 C53 C54 120.12(11) . . ?
C53 C58 C59 122.62(11) . . ?
C57 C58 C59 118.95(12) . . ?
C57 C58 C53 118.22(12) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C40 C39 P3 113.98(8) . . ?
H39a C39 P3 108.76(4) . . ?
H39a C39 C40 108.76(6) . . ?
H39b C39 P3 108.76(4) . . ?
H39b C39 C40 108.76(7) . . ?
H39b C39 H39a 107.7 . . ?
H27 C27 C26 107.94(7) . . ?
C28 C27 C26 110.81(11) . . ?
C28 C27 H27 107.94(7) . . ?
C29 C27 C26 111.80(11) . . ?
C29 C27 H27 107.94(7) . . ?
C29 C27 C28 110.26(11) . . ?
C35 C36 P2 114.61(8) . . ?
H36a C36 P2 108.61(4) . . ?
H36a C36 C35 108.61(7) . . ?
H36b C36 P2 108.61(4) . . ?
H36b C36 C35 108.61(7) . . ?
H36b C36 H36a 107.6 . . ?
C33 C34 C35 119.06(11) . . ?
C38 C34 C35 125.64(12) . . ?
C38 C34 C33 115.28(12) . . ?
H57 C57 C58 119.10(8) . . ?
C56 C57 C58 121.80(13) . . ?
C56 C57 H57 119.10(8) . . ?
H47 C47 C46 119.52(7) . . ?
C48 C47 C46 120.95(12) . . ?
C48 C47 H47 119.52(8) . . ?
H11 C11 C10 119.39(8) . . ?
C12 C11 C10 121.23(12) . . ?
C12 C11 H11 119.39(8) . . ?
H15 C15 C14 107.81(7) . . ?
C16 C15 C14 112.12(11) . . ?
C16 C15 H15 107.81(7) . . ?
C17 C15 C14 110.57(11) . . ?
C17 C15 H15 107.81(7) . . ?
C17 C15 C16 110.54(11) . . ?
H71 C71 C70 107.84(7) . . ?
C72 C71 C70 111.18(11) . . ?
C72 C71 H71 107.84(8) . . ?
C73 C71 C70 111.35(12) . . ?
C73 C71 H71 107.84(9) . . ?
C73 C71 C72 110.62(12) . . ?
H62 C62 C54 107.54(7) . . ?
C63 C62 C54 111.84(11) . . ?
C63 C62 H62 107.54(8) . . ?
C64 C62 C54 111.64(12) . . ?
C64 C62 H62 107.54(7) . . ?
C64 C62 C63 110.51(12) . . ?
H51 C51 C46 119.86(7) . . ?
C50 C51 C46 120.28(13) . . ?
C50 C51 H51 119.86(8) . . ?
H18 C18 C10 107.74(7) . . ?
C19 C18 C10 112.36(11) . . ?
C19 C18 H18 107.74(8) . . ?
C20 C18 C10 111.65(12) . . ?
C20 C18 H18 107.74(9) . . ?
C20 C18 C19 109.42(11) . . ?
H69 C69 C70 119.17(8) . . ?
C68 C69 C70 121.67(13) . . ?
C68 C69 H69 119.17(8) . . ?
C34 C33 P1 111.48(9) . . ?
H33a C33 P1 109.33(4) . . ?
H33a C33 C34 109.33(7) . . ?
H33b C33 P1 109.33(4) . . ?
H33b C33 C34 109.33(7) . . ?
H33b C33 H33a 108.0 . . ?
H4 C4 C3 119.46(8) . . ?
C5 C4 C3 121.07(13) . . ?
C5 C4 H4 119.46(8) . . ?
H43a C43 C41 109.5 . . ?
H43b C43 C41 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C41 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H55 C55 C54 119.42(8) . . ?
C56 C55 C54 121.15(13) . . ?
C56 C55 H55 119.42(8) . . ?
H23 C23 C22 119.32(8) . . ?
C24 C23 C22 121.35(12) . . ?
C24 C23 H23 119.32(8) . . ?
H74 C74 C66 107.91(7) . . ?
C75 C74 C66 111.22(11) . . ?
C75 C74 H74 107.91(8) . . ?
C76 C74 C66 112.16(12) . . ?
C76 C74 H74 107.91(8) . . ?
C76 C74 C75 109.56(12) . . ?
H6 C6 C7 119.26(8) . . ?
C5 C6 C7 121.47(13) . . ?
C5 C6 H6 119.26(8) . . ?
C55 C56 C57 119.42(12) . . ?
H56 C56 C57 120.29(8) . . ?
H56 C56 C55 120.29(8) . . ?
C69 C68 C67 119.77(12) . . ?
H68 C68 C67 120.11(8) . . ?
H68 C68 C69 120.11(8) . . ?
C6 C5 C4 117.90(12) . . ?
C8 C5 C4 120.53(14) . . ?
C8 C5 C6 121.57(14) . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H25 C25 C26 119.13(8) . . ?
C24 C25 C26 121.75(12) . . ?
C24 C25 H25 119.13(8) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H13 C13 C14 119.00(8) . . ?
C12 C13 C14 122.00(13) . . ?
C12 C13 H13 119.00(8) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C25 C24 C23 119.65(12) . . ?
H24 C24 C23 120.17(8) . . ?
H24 C24 C25 120.17(8) . . ?
C13 C12 C11 119.40(13) . . ?
H12 C12 C11 120.30(8) . . ?
H12 C12 C13 120.30(8) . . ?
H37a C37 C35 109.5 . . ?
H37b C37 C35 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C35 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H44a C44 C40 109.5 . . ?
H44b C44 C40 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C40 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H48 C48 C47 119.57(8) . . ?
C49 C48 C47 120.87(13) . . ?
C49 C48 H48 119.57(8) . . ?
H50 C50 C51 119.36(8) . . ?
C49 C50 C51 121.28(13) . . ?
C49 C50 H50 119.36(8) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H38a C38 C34 109.5 . . ?
H38b C38 C34 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C34 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C50 C49 C48 118.21(12) . . ?
C52 C49 C48 120.69(14) . . ?
C52 C49 C50 121.09(14) . . ?
H63a C63 C62 109.5 . . ?
H63b C63 C62 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C62 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H64a C64 C62 109.5 . . ?
H64b C64 C62 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C62 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
H72a C72 C71 109.5 . . ?
H72b C72 C71 109.5 . . ?
H72b C72 H72a 109.5 . . ?
H72c C72 C71 109.5 . . ?
H72c C72 H72a 109.5 . . ?
H72c C72 H72b 109.5 . . ?
H60a C60 C59 109.5 . . ?
H60b C60 C59 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C59 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H75a C75 C74 109.5 . . ?
H75b C75 C74 109.5 . . ?
H75b C75 H75a 109.5 . . ?
H75c C75 C74 109.5 . . ?
H75c C75 H75a 109.5 . . ?
H75c C75 H75b 109.5 . . ?
H76a C76 C74 109.5 . . ?
H76b C76 C74 109.5 . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 C74 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 109.5 . . ?
H61a C61 C59 109.5 . . ?
H61b C61 C59 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C59 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H73a C73 C71 109.5 . . ?
H73b C73 C71 109.5 . . ?
H73b C73 H73a 109.5 . . ?
H73c C73 C71 109.5 . . ?
H73c C73 H73a 109.5 . . ?
H73c C73 H73b 109.5 . . ?
H52a C52 C49 109.5 . . ?
H52b C52 C49 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C49 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 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
P3 P4 N3 C65 -113.83(6) . . . . ?
P3 P4 N3 C45 55.08(6) . . . . ?
P3 P4 C42 C41 54.01(6) . . . . ?
P3 P2 C36 C35 46.64(6) . . . . ?
P3 C39 C40 C41 60.39(10) . . . . ?
P3 C39 C40 C44 -116.07(9) . . . . ?
P4 P3 C39 C40 -49.93(6) . . . . ?
P4 N3 C65 C66 -66.37(9) . . . . ?
P4 N3 C65 C70 110.28(9) . . . . ?
P4 N3 C45 N4 -17.00(10) . . . . ?
P4 N3 C45 C46 158.94(9) . . . . ?
P4 C42 C41 C40 -66.15(10) . . . . ?
P4 C42 C41 C43 112.10(9) . . . . ?
P2 P3 C39 C40 45.70(6) . . . . ?
P2 P1 N1 C1 57.06(6) . . . . ?
P2 P1 N1 C21 -111.61(6) . . . . ?
P2 P1 C33 C34 56.02(7) . . . . ?
P2 C36 C35 C34 60.21(10) . . . . ?
P2 C36 C35 C37 -115.98(9) . . . . ?
P1 P2 C36 C35 -48.52(6) . . . . ?
P1 N1 C1 N2 -16.84(10) . . . . ?
P1 N1 C1 C2 160.25(9) . . . . ?
P1 N1 C21 C22 -65.74(9) . . . . ?
P1 N1 C21 C26 111.45(9) . . . . ?
P1 C33 C34 C35 -66.99(10) . . . . ?
P1 C33 C34 C38 111.42(9) . . . . ?
N1 P1 C33 C34 164.86(8) . . . . ?
N1 C1 N2 C9 174.72(10) . . . . ?
N1 C1 C2 C3 -44.85(12) . . . . ?
N1 C1 C2 C7 137.90(11) . . . . ?
N1 C21 C22 C30 -6.62(13) . . . . ?
N1 C21 C22 C23 173.89(11) . . . . ?
N1 C21 C26 C27 1.79(13) . . . . ?
N1 C21 C26 C25 -175.61(11) . . . . ?
N3 P4 C42 C41 162.65(8) . . . . ?
N3 C65 C66 C67 173.69(11) . . . . ?
N3 C65 C66 C74 -7.59(13) . . . . ?
N3 C65 C70 C71 2.96(13) . . . . ?
N3 C65 C70 C69 -175.41(11) . . . . ?
N3 C45 N4 C53 174.69(10) . . . . ?
N3 C45 C46 C47 -45.18(12) . . . . ?
N3 C45 C46 C51 139.27(11) . . . . ?
N2 C9 C10 C11 176.54(11) . . . . ?
N2 C9 C10 C18 -3.85(13) . . . . ?
N2 C9 C14 C15 6.07(14) . . . . ?
N2 C9 C14 C13 -174.66(12) . . . . ?
N2 C1 N1 C21 151.18(10) . . . . ?
N2 C1 C2 C3 131.95(13) . . . . ?
N2 C1 C2 C7 -45.31(15) . . . . ?
N4 C45 N3 C65 151.15(10) . . . . ?
N4 C45 C46 C47 130.38(13) . . . . ?
N4 C45 C46 C51 -45.18(15) . . . . ?
N4 C53 C54 C62 1.06(13) . . . . ?
N4 C53 C54 C55 -179.26(11) . . . . ?
N4 C53 C58 C59 -4.40(14) . . . . ?
N4 C53 C58 C57 -179.08(12) . . . . ?
C9 N2 C1 C2 -2.04(14) . . . . ?
C9 C10 C11 C12 -2.14(15) . . . . ?
C9 C10 C18 C19 -106.55(13) . . . . ?
C9 C10 C18 C20 130.08(14) . . . . ?
C9 C14 C15 C16 -116.06(14) . . . . ?
C9 C14 C15 C17 120.09(13) . . . . ?
C9 C14 C13 C12 -0.77(15) . . . . ?
C2 C1 N1 C21 -31.74(12) . . . . ?
C2 C3 C4 C5 -0.28(15) . . . . ?
C2 C7 C6 C5 -1.09(15) . . . . ?
C1 N1 P1 C33 -46.57(10) . . . . ?
C1 N1 C21 C22 125.07(11) . . . . ?
C1 N1 C21 C26 -57.74(12) . . . . ?
C1 N2 C9 C10 117.86(12) . . . . ?
C1 N2 C9 C14 -69.10(13) . . . . ?
C1 C2 C3 C4 -178.29(11) . . . . ?
C1 C2 C7 C6 178.87(12) . . . . ?
C21 N1 P1 C33 144.76(8) . . . . ?
C21 C22 C30 C31 -123.61(12) . . . . ?
C21 C22 C30 C32 113.81(13) . . . . ?
C21 C22 C23 C24 2.22(14) . . . . ?
C21 C26 C27 C28 -103.46(13) . . . . ?
C21 C26 C27 C29 133.11(13) . . . . ?
C21 C26 C25 C24 1.38(14) . . . . ?
C22 C21 C26 C27 178.92(11) . . . . ?
C22 C21 C26 C25 1.51(13) . . . . ?
C22 C23 C24 C25 0.58(15) . . . . ?
C66 C65 N3 C45 124.30(11) . . . . ?
C66 C65 C70 C71 179.56(11) . . . . ?
C66 C65 C70 C69 1.19(13) . . . . ?
C66 C67 C68 C69 0.53(15) . . . . ?
C65 N3 P4 C42 142.26(8) . . . . ?
C65 N3 C45 C46 -32.91(12) . . . . ?
C65 C66 C67 C68 2.10(14) . . . . ?
C65 C66 C74 C75 -125.23(13) . . . . ?
C65 C66 C74 C76 111.69(13) . . . . ?
C65 C70 C71 C72 -106.85(13) . . . . ?
C65 C70 C71 C73 129.31(14) . . . . ?
C65 C70 C69 C68 1.51(14) . . . . ?
C30 C22 C21 C26 176.22(11) . . . . ?
C30 C22 C23 C24 -177.30(12) . . . . ?
C46 C45 N4 C53 -0.80(15) . . . . ?
C46 C47 C48 C49 -0.38(16) . . . . ?
C46 C51 C50 C49 -0.95(16) . . . . ?
C45 N3 P4 C42 -48.83(10) . . . . ?
C45 N3 C65 C70 -59.05(12) . . . . ?
C45 N4 C53 C54 122.28(12) . . . . ?
C45 N4 C53 C58 -64.47(13) . . . . ?
C45 C46 C47 C48 -175.18(12) . . . . ?
C45 C46 C51 C50 175.69(13) . . . . ?
C3 C2 C7 C6 1.59(14) . . . . ?
C3 C4 C5 C6 0.80(16) . . . . ?
C3 C4 C5 C8 -179.57(14) . . . . ?
C26 C21 C22 C23 -3.27(14) . . . . ?
C26 C25 C24 C23 -2.45(16) . . . . ?
C10 C9 C14 C15 178.82(11) . . . . ?
C10 C9 C14 C13 -1.91(14) . . . . ?
C10 C11 C12 C13 -0.47(16) . . . . ?
C42 C41 C40 C39 3.36(13) . . . . ?
C42 C41 C40 C44 179.45(11) . . . . ?
C14 C9 C10 C11 3.33(14) . . . . ?
C14 C9 C10 C18 -177.06(12) . . . . ?
C14 C13 C12 C11 1.97(17) . . . . ?
C7 C2 C3 C4 -0.93(14) . . . . ?
C7 C6 C5 C4 -0.13(16) . . . . ?
C7 C6 C5 C8 -179.75(14) . . . . ?
C67 C66 C65 C70 -2.95(14) . . . . ?
C67 C66 C74 C75 53.50(13) . . . . ?
C67 C66 C74 C76 -69.59(13) . . . . ?
C67 C68 C69 C70 -2.39(16) . . . . ?
C70 C65 C66 C74 175.77(11) . . . . ?
C54 C53 C58 C59 168.62(11) . . . . ?
C54 C53 C58 C57 -6.06(14) . . . . ?
C54 C55 C56 C57 -1.88(16) . . . . ?
C59 C58 C57 C56 -174.07(12) . . . . ?
C53 C54 C62 C63 -106.45(13) . . . . ?
C53 C54 C62 C64 129.13(13) . . . . ?
C53 C54 C55 C56 -3.30(14) . . . . ?
C53 C58 C59 C60 -101.00(14) . . . . ?
C53 C58 C59 C61 134.79(14) . . . . ?
C53 C58 C57 C56 0.81(15) . . . . ?
C58 C53 C54 C62 -172.38(11) . . . . ?
C58 C53 C54 C55 7.30(14) . . . . ?
C58 C57 C56 C55 3.16(16) . . . . ?
C31 C30 C22 C23 55.88(12) . . . . ?
C39 C40 C41 C43 -174.70(11) . . . . ?
C27 C26 C25 C24 -176.20(12) . . . . ?
C36 C35 C34 C33 3.15(13) . . . . ?
C36 C35 C34 C38 -175.09(11) . . . . ?
C57 C58 C59 C60 73.64(13) . . . . ?
C57 C58 C59 C61 -50.56(14) . . . . ?
C47 C46 C51 C50 0.10(15) . . . . ?
C47 C48 C49 C50 -0.45(17) . . . . ?
C47 C48 C49 C52 178.19(15) . . . . ?
C11 C10 C18 C19 73.05(14) . . . . ?
C11 C10 C18 C20 -50.32(15) . . . . ?
C15 C14 C13 C12 178.54(13) . . . . ?
C71 C70 C69 C68 -176.96(12) . . . . ?
C62 C54 C55 C56 176.38(12) . . . . ?
C51 C46 C47 C48 0.55(15) . . . . ?
C51 C50 C49 C48 1.11(17) . . . . ?
C51 C50 C49 C52 -177.52(15) . . . . ?
C18 C10 C11 C12 178.26(13) . . . . ?
C69 C70 C71 C72 71.52(13) . . . . ?
C69 C70 C71 C73 -52.33(14) . . . . ?
C33 C34 C35 C37 178.94(11) . . . . ?
C43 C41 C40 C44 1.38(16) . . . . ?
C55 C54 C62 C63 73.87(13) . . . . ?
C55 C54 C62 C64 -50.54(13) . . . . ?
C23 C22 C30 C32 -66.70(12) . . . . ?
C74 C66 C67 C68 -176.69(12) . . . . ?
C25 C26 C27 C28 73.95(13) . . . . ?
C25 C26 C27 C29 -49.49(13) . . . . ?
C13 C14 C15 C16 64.67(14) . . . . ?
C13 C14 C15 C17 -59.18(13) . . . . ?
C37 C35 C34 C38 0.71(16) . . . . ?


_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_JW141
_database_code_depnum_ccdc_archive 'CCDC 2480367'
loop_
_audit_author_name
_audit_author_address
'Schorpp M.'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
loop_
_audit_author_email
Marcel.Schorpp@ur.de
Jan.Wieneke@ur.de
_chemical_formula_moiety         'C44 H51 N2 P2 S2, C F3 O3 S'
_chemical_formula_sum            'C45 H51 F3 N2 O3 P2 S3'
_chemical_formula_weight         883.059
_chemical_oxdiff_formula         'C H N P O S F'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.4857(1)
_cell_length_b                   13.3395(1)
_cell_length_c                   16.2297(1)
_cell_angle_alpha                94.945(1)
_cell_angle_beta                 99.955(1)
_cell_angle_gamma                94.997(1)
_cell_volume                     2215.54(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36308
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.6090
_cell_measurement_theta_min      2.7590
_cell_oxdiff_angle_alpha         94.9446(6)
_cell_oxdiff_angle_beta          99.9551(6)
_cell_oxdiff_angle_gamma         94.9969(7)
_cell_oxdiff_length_a            10.48574(8)
_cell_oxdiff_length_b            13.33953(11)
_cell_oxdiff_length_c            16.22966(12)
_cell_oxdiff_measurement_reflns_used 36308
_cell_oxdiff_volume              2215.55(3)
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             933.933
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 5 0.0435
4 6 -4 0.0290
-5 -1 9 0.0336
3 5 -8 0.0236
1 4 -10 0.0261
0 -1 10 0.0236
-1 6 -8 0.0330
1 -4 9 0.0410
-7 1 4 0.0485
1 7 4 0.0224
7 -1 -4 0.0466
-1 -7 -4 0.0224
-4 -6 -2 0.0301
-3 -3 10 0.0280
-2 0 10 0.0242
4 4 5 0.0368

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.059
_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
-3.7646 6.1569 5.4689 -0.6144 0.3787 0.6922
4.2761 6.0698 -3.7392 0.7112 0.0603 0.7004
-4.6187 -1.2985 8.7256 -0.9967 -0.0801 0.0095
3.2091 4.8027 -8.1885 0.8781 0.3669 0.3073
0.9219 3.6992 -9.8771 0.7593 0.6507 -0.0094
-0.4361 -1.2009 10.4624 -0.7189 -0.6143 0.3251
-0.7282 6.2802 -7.6655 0.5002 0.8217 0.2732
1.1613 -4.3989 9.0122 -0.5211 -0.8535 0.0093
-6.5723 1.4900 4.1884 -0.8535 0.5211 -0.0090
1.3519 7.2472 3.6179 -0.0100 0.0010 0.9999
6.5723 -1.4900 -4.1884 0.8535 -0.5211 0.0090
-1.3519 -7.2472 -3.6179 0.0100 -0.0010 -0.9999
-3.6961 -6.1755 -1.8036 -0.3077 0.1926 -0.9318
-2.9395 -2.7647 9.7130 -0.9232 -0.3842 -0.0090
-2.1722 0.2213 10.3648 -0.8547 -0.3576 0.3763
3.6880 3.8909 5.4639 0.0453 -0.5130 0.8572

_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9698
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76298
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9698
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.15
_diffrn_reflns_theta_min         2.78
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9698
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   0.50    0.85    --    6.00 100.00  28.70   52
  2  ω    -19.00   7.00   0.50    0.85    --   -6.00 103.00-127.92   52
  3  ω    -46.00 -21.00   0.50    0.85    --  -10.00 138.00   5.89   50
  4  ω      2.00  27.00   0.50    0.85    --   10.00  95.00  -1.37   50
  5  ω     16.00  41.00   0.50    0.85    --   18.00  85.00  87.71   50
  6  ω     13.00  38.00   0.50    0.85    --   18.00  90.00 156.26   50
  7  ω     17.00  43.00   0.50    0.85    --   22.00  90.00 -13.83   52
  8  ω     17.00  42.00   0.50    0.85    --   22.00  90.00-134.86   50
  9  ω     17.00  42.00   0.50    0.85    --   22.00  90.00-101.00   50
 10  ω     33.00  58.00   0.50    0.85    --   30.00  77.00  34.29   50
 11  ω     37.00  62.00   0.50    0.85    --   30.00  71.00 -58.42   50
 12  ω     35.00  60.00   0.50    0.85    --   30.00  74.00 -20.28   50
 13  ω     38.00  63.00   0.50    0.85    --   34.00  76.00-151.19   50
 14  ω     39.00  64.00   0.50    0.85    --   34.00  74.00 109.65   50
 15  ω     39.00  64.00   0.50    0.85    --   34.00  75.00  91.20   50
 16  ω     41.00  66.00   0.50    0.85    --   34.00  71.00 136.97   50
 17  ω     37.00  62.00   0.50    0.85    --   34.00  77.00  53.73   50
 18  ω     39.00  64.00   0.50    0.85    --   34.00  74.00-177.09   50
 19  ω     39.00  64.00   0.50    0.85    --   34.00  74.00-126.05   50
 20  ω     38.00  63.00   0.50    0.85    --   34.00  76.00 157.08   50
 21  ω     44.00  69.00   0.50    0.85    --   38.00  72.00 -22.55   50
 22  ω     43.00  68.00   0.50    0.85    --   38.00  74.00  17.80   50
 23  ω     44.00  69.00   0.50    0.85    --   38.00  73.00 -62.07   50
 24  ω     44.00  69.00   0.50    0.85    --   38.00  72.00  -2.68   50
 25  ω     42.00  67.00   0.50    0.85    --   38.00  76.00 132.77   50
 26  ω     41.00  66.00   0.50    0.85    --   38.00  77.00-110.91   50
 27  ω     48.00  73.00   0.50    0.85    --   42.00  72.00  96.99   50
 28  ω     50.00  75.00   0.50    0.85    --   42.00  68.00  58.61   50
 29  ω     51.00  76.00   0.50    0.85    --   42.00  65.00  30.48   50
 30  ω     48.00  73.00   0.50    0.85    --   42.00  73.00 143.60   50
 31  ω     54.00  79.00   0.50    0.85    --   46.00  68.00 -87.86   50
 32  ω     54.00  82.00   0.50    0.85    --   46.00  69.00 -18.97   56
 33  ω     52.00  77.00   0.50    0.85    --   46.00  72.00-172.72   50
 34  ω     56.00  81.00   0.50    0.85    --   50.00  72.00 171.36   50
 35  ω     57.00  82.00   0.50    0.85    --   50.00  70.00 -65.00   50
 36  ω    -84.00 -57.00   0.50    0.85    --  -50.00 -70.00  14.18   54
 37  ω    -84.00 -57.00   0.50    0.85    --  -50.00 -71.00  93.74   54
 38  ω     59.00  84.00   0.50    0.85    --   50.00  65.00-120.43   50
 39  ω     57.00  82.00   0.50    0.85    --   50.00  70.00-160.51   50
 40  ω     57.00  82.00   0.50    0.85    --   50.00  71.00-145.64   50
 41  ω     61.00  86.00   0.50    0.85    --   54.00  71.00  14.37   50
 42  ω     61.00  86.00   0.50    0.85    --   54.00  70.00  61.21   50
 43  ω     60.00  85.00   0.50    0.85    --   54.00  72.00 -18.37   50
 44  ω     61.00  86.00   0.50    0.85    --   54.00  70.00 153.92   50
 45  ω     67.00  94.00   0.50    0.85    --   58.00  70.00  78.22   54
 46  ω     64.00  89.00   0.50    0.85    --   58.00  72.00 -80.35   50
 47  ω     65.00  90.00   0.50    0.85    --   58.00  70.00  98.06   50
 48  ω     67.00  92.00   0.50    0.85    --   58.00  64.00-111.53   50
 49  ω     67.00  92.00   0.50    0.85    --   58.00  62.00 137.43   50
 50  ω     65.00  90.00   0.50    0.85    --   58.00  71.00  28.05   50
 51  ω     67.00  92.00   0.50    0.85    --   58.00  62.00 -83.12   50
 52  ω     65.00  90.00   0.50    0.85    --   58.00  71.00  -0.12   50
 53  ω     65.00  90.00   0.50    0.85    --   58.00  71.00 175.41   50
 54  ω     69.00  94.00   0.50    0.85    --   62.00  71.00  67.46   50
 55  ω     69.00  99.00   0.50    0.85    --   62.00  72.00 -59.41   60
 56  ω     70.00  98.00   0.50    0.85    --   62.00  72.00  39.36   56
 57  ω     69.00  94.00   0.50    0.85    --   62.00  70.00 129.90   50
 58  ω     68.00  93.00   0.50    0.85    --   62.00  72.00 148.46   50
 59  ω     69.00  94.00   0.50    0.85    --   62.00  70.00-175.53   50
 60  ω     73.00 100.00   0.50    0.85    --   62.00  63.00-151.00   54
 61  ω     69.00 100.00   0.50    0.85    --   62.00  70.00 -14.41   62
 62  ω     27.00  67.00   0.50    0.85    --   63.37 -95.00 -90.00   80
 63  ω     42.00  72.00   0.50    0.85    --   63.37 -95.00-180.00   60
 64  ω     24.00  63.00   0.50    0.85    --   63.37-125.00 120.00   78
 65  ω     26.00  88.00   0.50    0.85    --   63.37   0.00  30.00  124
 66  ω    -89.00 -30.00   0.50    0.85    --  -63.96 125.00  60.00  118
 67  ω    -78.00 -33.00   0.50    0.85    --  -63.96   0.00 -90.00   90
 68  ω   -100.00 -26.00   0.50    0.85    --  -63.96   0.00 120.00  148
 69  ω    -94.00 -30.00   0.50    0.85    --  -63.96   0.00 -30.00  128
 70  ω    -47.00 -22.00   0.50    0.85    --  -63.96 125.00 -90.00   50
 71  ω    -89.00 -51.00   0.50    0.85    --  -63.96 125.00 -90.00   76
 72  ω    -92.00 -46.00   0.50    0.85    --  -63.96   0.00  30.00   92
 73  ω    -53.00 -27.00   0.50    0.85    --  -63.96 125.00 -30.00   52
 74  ω    -91.00 -55.00   0.50    0.85    --  -63.96 125.00 -30.00   72
 75  ω     71.00  98.00   0.50    0.85    --   66.00  75.00 -81.63   54
 76  ω     73.00  98.00   0.50    0.85    --   66.00  70.00-151.23   50
 77  ω     45.00 107.00   0.50    0.85    --   69.62  19.00 -67.11  124
 78  ω   -100.00 -74.00   0.50    0.85    --  -70.00 -75.00-103.27   52
 79  ω   -105.00 -78.00   0.50    0.85    --  -70.00 -66.00 -63.34   54
 80  ω     75.00 100.00   0.50    0.85    --   70.00  75.00-153.22   50
 81  ω   -106.00 -78.00   0.50    0.85    --  -70.00 -66.00 143.34   56
 82  ω   -109.00 -78.00   0.50    0.85    --  -70.00 -66.00 131.62   62
 83  ω   -102.00 -75.00   0.50    0.85    --  -70.00 -74.00   3.45   54
 84  ω   -101.00 -75.00   0.50    0.85    --  -70.00 -73.00 -41.44   52
 85  ω     75.00 105.00   0.50    0.85    --   70.00  74.00  46.97   60
 86  ω   -110.00 -79.00   0.50    0.85    --  -70.00 -61.00  84.79   62
 87  ω   -101.00 -74.00   0.50    0.85    --  -70.00 -75.00  15.71   54
 88  ω   -105.00 -78.00   0.50    0.85    --  -70.00 -65.00  24.27   54
 89  ω   -103.00 -76.00   0.50    0.85    --  -70.00 -74.00 -29.44   54
 90  ω   -102.00 -75.00   0.50    0.85    --  -70.00 -73.00-111.96   54
 91  ω    -99.00 -32.00   0.50    0.85    --  -73.72 125.00 -60.00  134
 92  ω    -66.00 -32.00   0.50    0.85    --  -73.72 125.00-180.00   68
 93  ω    -99.00 -71.00   0.50    0.85    --  -73.72 125.00-180.00   56
 94  ω    -58.00 -32.00   0.50    0.85    --  -73.72 125.00 120.00   52
 95  ω    -99.00 -74.00   0.50    0.85    --  -73.72 125.00 120.00   50
 96  ω    -65.00 -36.00   0.50    0.85    --  -73.72 125.00   0.00   58
 97  ω    -99.00 -72.00   0.50    0.85    --  -73.72 125.00   0.00   54
 98  ω   -110.00 -78.00   0.50    0.85    --  -74.00 -75.00 132.04   64
 99  ω   -104.00 -77.00   0.50    0.85    --  -74.00 -77.00  77.85   54
100  ω     78.00 103.00   0.50    0.85    --   75.86-125.00   0.00   50
101  ω     42.00  75.00   0.50    0.85    --   75.86-125.00   0.00   66
102  ω   -112.00 -85.00   0.50    0.85    --  -76.78-125.00   0.00   54
103  ω   -102.00 -35.00   0.50    0.85    --  -76.78 125.00  30.00  134
104  ω   -114.00 -87.00   0.50    0.85    --  -76.78-125.00 -30.00   54
105  ω   -117.00 -92.00   0.50    0.85    --  -76.78-125.00 150.00   50
106  ω   -118.00 -90.00   0.50    0.85    --  -76.78-125.00 -90.00   56
107  ω   -113.00 -86.00   0.50    0.85    --  -76.78-125.00  30.00   54
108  ω   -116.00 -79.00   0.50    0.85    --  -76.78-125.00 -60.00   74
109  ω   -115.00 -90.00   0.50    0.85    --  -76.78-125.00-180.00   50
110  ω   -118.00 -85.00   0.50    0.85    --  -76.78-125.00  60.00   66
111  ω   -118.00 -93.00   0.50    0.85    --  -76.78-125.00-120.00   50
112  ω   -110.00 -82.00   0.50    0.85    --  -76.78-125.00 120.00   56
113  ω   -114.00 -87.00   0.50    0.85    --  -76.78-125.00-150.00   54
114  ω   -112.00 -85.00   0.50    0.85    --  -76.78-125.00  90.00   54
115  ω   -111.00 -82.00   0.50    0.85    --  -78.25 -78.00 176.67   58
116  ω    -69.00 -41.00   0.50    0.85    --  -78.25 137.00 -81.91   56
117  ω   -113.00 -87.00   0.50    0.85    --  -78.25 137.00 -81.91   52
118  ω    -90.00 -47.00   0.50    0.85    --  -78.25 143.00 111.12   86
119  ω   -112.00 -38.00   0.50    0.85    --  -78.25 135.00-163.35  148
120  ω   -111.00 -36.00   0.50    0.85    --  -78.25 135.00  54.32  150
121  ω   -111.00 -86.00   0.50    0.85    --  -78.25 -66.00-174.53   50
122  ω   -115.00 -37.00   0.50    0.85    --  -78.25 139.00  82.30  156
123  ω   -112.00 -41.00   0.50    0.85    --  -78.25 138.00-129.10  142
124  ω   -113.00 -82.00   0.50    0.85    --  -78.25 -76.00-123.61   62
125  ω   -114.00 -87.00   0.50    0.85    --  -78.25 -69.00 112.51   54
126  ω   -110.00 -82.00   0.50    0.85    --  -78.25 -78.00   1.84   56
127  ω   -115.00 -54.00   0.50    0.85    --  -78.25 140.00 -33.18  122
128  ω   -113.00 -80.00   0.50    0.85    --  -78.25 -79.00 -62.88   66
129  ω   -113.00 -40.00   0.50    0.85    --  -78.25 136.00 151.04  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0924271000
_diffrn_orient_matrix_UB_12      0.0130204000
_diffrn_orient_matrix_UB_13      -0.0633705000
_diffrn_orient_matrix_UB_21      -0.1049632000
_diffrn_orient_matrix_UB_22      0.0484401000
_diffrn_orient_matrix_UB_23      -0.0575329000
_diffrn_orient_matrix_UB_31      0.0541610000
_diffrn_orient_matrix_UB_32      0.1052056000
_diffrn_orient_matrix_UB_33      0.0454093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7841
_reflns_number_total             8744
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.1625
_refine_diff_density_min         -0.4341
_refine_diff_density_rms         0.0619
_refine_ls_d_res_high            0.8014
_refine_ls_d_res_low             15.9000
_refine_ls_goodness_of_fit_ref   1.0473
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.0473
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0997
_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:
 C27(H27), C30(H30), C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C44(H44), C19(H19), C5(H5), C16(H16), C3(H3), C18(H18), C42(H42),
 C40(H40), C43(H43), C25(H25), C41(H41), C23(H23), C4(H4), C34(H34), C24(H24),
 C38(H38), C35(H35), C37(H37), C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C9(H9a,H9b,H9c),
 C20(H20a,H20b,H20c), C11(H11a,H11b,H11c), C31(H31a,H31b,H31c), C12(H12a,H12b,
 H12c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
P2 P 0.48821(4) 0.54458(3) 0.30034(3) 0.01691(10) Uani 1.000000 .
S2 S 0.62018(4) 0.50188(3) 0.22143(3) 0.02195(11) Uani 1.000000 .
P1 P 0.36230(4) 0.61644(3) 0.20410(3) 0.01797(10) Uani 1.000000 .
S1 S 0.20267(4) 0.63234(4) 0.26394(3) 0.02382(11) Uani 1.000000 .
S005 S 1.07535(5) 0.21700(4) 0.18373(3) 0.02713(12) Uani 1.000000 .
O3 O 0.99197(14) 0.26751(11) 0.23149(10) 0.0332(3) Uani 1.000000 .
F3 F 0.88278(17) 0.07884(11) 0.11626(9) 0.0589(4) Uani 1.000000 .
F2 F 0.88692(15) 0.21455(12) 0.05385(10) 0.0579(4) Uani 1.000000 .
N2 N 0.46174(14) 0.73512(10) 0.23436(9) 0.0151(3) Uani 1.000000 .
N1 N 0.56826(14) 0.66387(10) 0.34625(9) 0.0154(3) Uani 1.000000 .
O2 O 1.13543(17) 0.13625(12) 0.22299(10) 0.0410(4) Uani 1.000000 .
O1 O 1.15947(15) 0.28346(12) 0.14620(10) 0.0391(4) Uani 1.000000 .
F1 F 1.0252(2) 0.10823(14) 0.03781(10) 0.0710(5) Uani 1.000000 .
C21 C 0.63526(17) 0.66973(12) 0.43354(11) 0.0169(3) Uani 1.000000 .
C13 C 0.55463(16) 0.74544(12) 0.30312(10) 0.0149(3) Uani 1.000000 .
C14 C 0.64600(17) 0.83870(13) 0.32704(11) 0.0163(3) Uani 1.000000 .
C15 C 0.71429(17) 0.87279(13) 0.26655(11) 0.0199(4) Uani 1.000000 .
H15 H 0.69604(17) 0.83958(13) 0.21100(11) 0.0238(4) Uiso 1.000000 R
C22 C 0.55886(18) 0.68215(13) 0.49592(11) 0.0195(4) Uani 1.000000 .
C27 C 0.85289(18) 0.64751(14) 0.38467(12) 0.0207(4) Uani 1.000000 .
H27 H 0.79618(18) 0.64838(14) 0.32852(12) 0.0249(4) Uiso 1.000000 R
C30 C 0.41295(18) 0.68984(14) 0.47674(12) 0.0211(4) Uani 1.000000 .
H30 H 0.38691(18) 0.69086(14) 0.41459(12) 0.0254(4) Uiso 1.000000 R
C17 C 0.83669(18) 1.00567(13) 0.36745(12) 0.0215(4) Uani 1.000000 .
C26 C 0.76925(18) 0.66087(13) 0.45159(11) 0.0197(4) Uani 1.000000 .
C2 C 0.45249(17) 0.81011(13) 0.10091(11) 0.0189(4) Uani 1.000000 .
C1 C 0.42461(16) 0.81610(13) 0.18254(11) 0.0164(3) Uani 1.000000 .
C44 C 0.47289(18) 0.31610(14) 0.20715(11) 0.0212(4) Uani 1.000000 .
H44 H 0.39815(18) 0.35181(14) 0.19690(11) 0.0254(4) Uiso 1.000000 R
C19 C 0.67339(18) 0.88925(13) 0.40826(11) 0.0201(4) Uani 1.000000 .
H19 H 0.62804(18) 0.86706(13) 0.45032(11) 0.0242(4) Uiso 1.000000 R
C5 C 0.30419(18) 0.95788(14) 0.15721(12) 0.0230(4) Uani 1.000000 .
H5 H 0.25371(18) 1.00838(14) 0.17536(12) 0.0276(5) Uiso 1.000000 R
C10 C 0.53099(19) 0.73095(15) 0.06648(11) 0.0235(4) Uani 1.000000 .
H10 H 0.56838(19) 0.69276(15) 0.11375(11) 0.0282(5) Uiso 1.000000 R
C16 C 0.80855(18) 0.95475(14) 0.28703(12) 0.0223(4) Uani 1.000000 .
H16 H 0.85485(18) 0.97659(14) 0.24529(12) 0.0268(5) Uiso 1.000000 R
C6 C 0.35120(17) 0.88985(13) 0.21284(11) 0.0181(4) Uani 1.000000 .
C7 C 0.32216(18) 0.90189(13) 0.30164(12) 0.0217(4) Uani 1.000000 .
H7 H 0.35509(18) 0.84448(13) 0.33195(12) 0.0260(5) Uiso 1.000000 R
C3 C 0.40371(19) 0.88106(14) 0.04867(12) 0.0239(4) Uani 1.000000 .
H3 H 0.42184(19) 0.87961(14) -0.00675(12) 0.0286(5) Uiso 1.000000 R
C18 C 0.76695(18) 0.97181(14) 0.42706(12) 0.0220(4) Uani 1.000000 .
H18 H 0.78398(18) 1.00627(14) 0.48216(12) 0.0264(5) Uiso 1.000000 R
C42 C 0.5686(2) 0.15942(15) 0.21734(13) 0.0273(4) Uani 1.000000 .
H42 H 0.5589(2) 0.08770(15) 0.21492(13) 0.0328(5) Uiso 1.000000 R
C40 C 0.70712(18) 0.31666(14) 0.23756(12) 0.0232(4) Uani 1.000000 .
H40 H 0.79159(18) 0.35260(14) 0.24961(12) 0.0279(5) Uiso 1.000000 R
C43 C 0.45950(19) 0.21177(15) 0.20523(12) 0.0248(4) Uani 1.000000 .
H43 H 0.37510(19) 0.17585(15) 0.19556(12) 0.0298(5) Uiso 1.000000 R
C39 C 0.59732(18) 0.36834(13) 0.22430(11) 0.0189(4) Uani 1.000000 .
C8 C 0.3914(2) 1.00145(14) 0.34968(12) 0.0263(4) Uani 1.000000 .
H8a H 0.4839(3) 1.0061(5) 0.3458(8) 0.0395(6) Uiso 1.000000 GR
H8b H 0.3521(9) 1.05859(14) 0.3251(6) 0.0395(6) Uiso 1.000000 GR
H8c H 0.3823(12) 1.0032(5) 0.4089(2) 0.0395(6) Uiso 1.000000 GR
C25 C 0.82618(19) 0.66553(15) 0.53631(12) 0.0259(4) Uani 1.000000 .
H25 H 0.91683(19) 0.66008(15) 0.55111(12) 0.0311(5) Uiso 1.000000 R
C41 C 0.6920(2) 0.21165(15) 0.23298(13) 0.0271(4) Uani 1.000000 .
H41 H 0.7666(2) 0.17548(15) 0.24062(13) 0.0325(5) Uiso 1.000000 R
C33 C 0.07387(18) 0.60046(15) 0.17480(12) 0.0237(4) Uani 1.000000 .
C28 C 0.9097(2) 0.54583(15) 0.38613(13) 0.0270(4) Uani 1.000000 .
H28a H 0.9686(11) 0.5443(5) 0.4399(4) 0.0405(6) Uiso 1.000000 GR
H28b H 0.8390(2) 0.49107(16) 0.3795(9) 0.0405(6) Uiso 1.000000 GR
H28c H 0.9581(12) 0.5369(5) 0.3399(6) 0.0405(6) Uiso 1.000000 GR
C23 C 0.6215(2) 0.68631(15) 0.57924(12) 0.0261(4) Uani 1.000000 .
H23 H 0.5728(2) 0.69505(15) 0.62309(12) 0.0314(5) Uiso 1.000000 R
C4 C 0.32960(19) 0.95330(14) 0.07607(12) 0.0253(4) Uani 1.000000 .
H4 H 0.29591(19) 1.00005(14) 0.03913(12) 0.0303(5) Uiso 1.000000 R
C34 C 0.0033(2) 0.50631(15) 0.16677(13) 0.0282(4) Uani 1.000000 .
H34 H 0.0263(2) 0.45893(15) 0.20584(13) 0.0338(5) Uiso 1.000000 R
C24 C 0.7536(2) 0.67790(16) 0.59918(12) 0.0300(4) Uani 1.000000 .
H24 H 0.7946(2) 0.68064(16) 0.65641(12) 0.0360(5) Uiso 1.000000 R
C38 C 0.0443(2) 0.66931(16) 0.11649(14) 0.0305(4) Uani 1.000000 .
H38 H 0.0942(2) 0.73325(16) 0.12193(14) 0.0366(5) Uiso 1.000000 R
C29 C 0.96186(19) 0.73422(15) 0.39509(14) 0.0288(4) Uani 1.000000 .
H29a H 0.9241(2) 0.79889(16) 0.3946(10) 0.0432(7) Uiso 1.000000 GR
H29b H 1.0211(8) 0.7329(7) 0.4487(5) 0.0432(7) Uiso 1.000000 GR
H29c H 1.0101(9) 0.7264(6) 0.3487(5) 0.0432(7) Uiso 1.000000 GR
C9 C 0.1756(2) 0.90010(15) 0.30105(14) 0.0310(5) Uani 1.000000 .
H9a H 0.1436(4) 0.9599(6) 0.2767(9) 0.0465(7) Uiso 1.000000 GR
H9b H 0.1300(3) 0.8389(6) 0.2673(8) 0.0465(7) Uiso 1.000000 GR
H9c H 0.1595(2) 0.9004(12) 0.35878(17) 0.0465(7) Uiso 1.000000 GR
C20 C 0.9400(2) 1.09467(15) 0.38963(14) 0.0298(4) Uani 1.000000 .
H20a H 0.9945(9) 1.0960(7) 0.3463(5) 0.0447(7) Uiso 1.000000 GR
H20b H 0.8984(2) 1.15753(17) 0.3928(9) 0.0447(7) Uiso 1.000000 GR
H20c H 0.9942(9) 1.0883(6) 0.4441(5) 0.0447(7) Uiso 1.000000 GR
C11 C 0.6436(2) 0.77941(18) 0.02940(13) 0.0328(5) Uani 1.000000 .
H11a H 0.6085(2) 0.8145(10) -0.0188(6) 0.0492(7) Uiso 1.000000 GR
H11b H 0.6991(9) 0.8280(9) 0.0723(3) 0.0492(7) Uiso 1.000000 GR
H11c H 0.6951(9) 0.7267(2) 0.0111(9) 0.0492(7) Uiso 1.000000 GR
C31 C 0.3374(2) 0.59731(16) 0.50194(15) 0.0321(5) Uani 1.000000 .
H31a H 0.3605(12) 0.53564(17) 0.4732(8) 0.0481(7) Uiso 1.000000 GR
H31b H 0.3597(12) 0.5954(7) 0.56293(19) 0.0481(7) Uiso 1.000000 GR
H31c H 0.2438(2) 0.6017(6) 0.4858(9) 0.0481(7) Uiso 1.000000 GR
C35 C -0.1014(2) 0.48211(17) 0.10089(14) 0.0340(5) Uani 1.000000 .
H35 H -0.1520(2) 0.41851(17) 0.09571(14) 0.0409(6) Uiso 1.000000 R
C37 C -0.0593(2) 0.64306(19) 0.05024(15) 0.0378(5) Uani 1.000000 .
H37 H -0.0804(2) 0.68911(19) 0.00969(15) 0.0453(6) Uiso 1.000000 R
C12 C 0.4424(2) 0.65571(16) -0.00096(13) 0.0340(5) Uani 1.000000 .
H12a H 0.3724(9) 0.6232(9) 0.0235(3) 0.0510(7) Uiso 1.000000 GR
H12b H 0.4048(13) 0.6919(3) -0.0479(5) 0.0510(7) Uiso 1.000000 GR
H12c H 0.4937(4) 0.6041(7) -0.0215(7) 0.0510(7) Uiso 1.000000 GR
C32 C 0.3750(2) 0.78691(16) 0.51957(14) 0.0318(5) Uani 1.000000 .
H32a H 0.3979(14) 0.7872(6) 0.58075(14) 0.0477(7) Uiso 1.000000 GR
H32b H 0.4219(12) 0.84579(16) 0.5019(8) 0.0477(7) Uiso 1.000000 GR
H32c H 0.2811(3) 0.7899(6) 0.5034(8) 0.0477(7) Uiso 1.000000 GR
C36 C -0.1322(2) 0.54985(19) 0.04300(15) 0.0385(5) Uani 1.000000 .
H36 H -0.2037(2) 0.53264(19) -0.00211(15) 0.0462(6) Uiso 1.000000 R
C45 C 0.9617(3) 0.15124(18) 0.09345(15) 0.0423(6) Uani 1.000000 .


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
P2 S2 2.1222(6) . ?
P2 P1 2.2062(6) . ?
P2 N1 1.7716(14) . ?
S2 C39 1.7823(18) . ?
P1 S1 2.0925(6) . ?
P1 N2 1.7989(14) . ?
S1 C33 1.793(2) . ?
S005 O3 1.4374(15) . ?
S005 O2 1.4357(15) . ?
S005 O1 1.4414(16) . ?
S005 C45 1.824(2) . ?
F3 C45 1.336(3) . ?
F2 C45 1.333(3) . ?
N2 C13 1.337(2) . ?
N2 C1 1.464(2) . ?
N1 C21 1.461(2) . ?
N1 C13 1.348(2) . ?
F1 C45 1.331(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.402(3) . ?
C13 C14 1.482(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.399(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C22 C30 1.522(3) . ?
C22 C23 1.392(3) . ?
C27 H27 1.0000 . ?
C27 C26 1.518(3) . ?
C27 C28 1.529(3) . ?
C27 C29 1.530(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.532(3) . ?
C30 C32 1.532(3) . ?
C17 C16 1.390(3) . ?
C17 C18 1.392(3) . ?
C17 C20 1.510(3) . ?
C26 C25 1.395(3) . ?
C2 C1 1.403(2) . ?
C2 C10 1.521(2) . ?
C2 C3 1.396(3) . ?
C1 C6 1.408(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(3) . ?
C44 C39 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C5 C4 1.385(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(3) . ?
C10 C12 1.538(3) . ?
C16 H16 0.9500 . ?
C6 C7 1.522(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(3) . ?
C7 C9 1.534(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C18 H18 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C42 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(3) . ?
C40 C41 1.390(3) . ?
C43 H43 0.9500 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C41 H41 0.9500 . ?
C33 C34 1.385(3) . ?
C33 C38 1.390(3) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(3) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C36 H36 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
P1 P2 S2 95.43(2) . . ?
N1 P2 S2 99.64(5) . . ?
N1 P2 P1 91.24(5) . . ?
C39 S2 P2 98.63(6) . . ?
S1 P1 P2 99.71(3) . . ?
N2 P1 P2 90.50(5) . . ?
N2 P1 S1 103.77(5) . . ?
C33 S1 P1 99.17(6) . . ?
O2 S005 O3 114.47(10) . . ?
O1 S005 O3 114.66(10) . . ?
O1 S005 O2 115.46(10) . . ?
C45 S005 O3 103.23(11) . . ?
C45 S005 O2 103.24(11) . . ?
C45 S005 O1 103.47(10) . . ?
C13 N2 P1 119.74(12) . . ?
C1 N2 P1 114.70(11) . . ?
C1 N2 C13 125.39(14) . . ?
C21 N1 P2 116.90(11) . . ?
C13 N1 P2 119.50(11) . . ?
C13 N1 C21 123.28(14) . . ?
C22 C21 N1 116.86(15) . . ?
C26 C21 N1 119.96(15) . . ?
C26 C21 C22 123.17(16) . . ?
N1 C13 N2 116.78(15) . . ?
C14 C13 N2 121.86(15) . . ?
C14 C13 N1 121.15(15) . . ?
C15 C14 C13 117.66(15) . . ?
C19 C14 C13 123.25(16) . . ?
C19 C14 C15 118.93(16) . . ?
H15 C15 C14 119.81(10) . . ?
C16 C15 C14 120.39(16) . . ?
C16 C15 H15 119.81(11) . . ?
C30 C22 C21 123.44(16) . . ?
C23 C22 C21 117.26(17) . . ?
C23 C22 C30 119.30(17) . . ?
C26 C27 H27 108.02(10) . . ?
C28 C27 H27 108.02(10) . . ?
C28 C27 C26 111.05(15) . . ?
C29 C27 H27 108.02(11) . . ?
C29 C27 C26 111.24(16) . . ?
C29 C27 C28 110.35(16) . . ?
H30 C30 C22 107.80(10) . . ?
C31 C30 C22 110.83(15) . . ?
C31 C30 H30 107.80(11) . . ?
C32 C30 C22 112.48(16) . . ?
C32 C30 H30 107.80(11) . . ?
C32 C30 C31 109.95(16) . . ?
C18 C17 C16 117.89(17) . . ?
C20 C17 C16 121.09(17) . . ?
C20 C17 C18 121.01(17) . . ?
C27 C26 C21 123.63(16) . . ?
C25 C26 C21 116.76(17) . . ?
C25 C26 C27 119.60(17) . . ?
C10 C2 C1 123.92(16) . . ?
C3 C2 C1 117.31(17) . . ?
C3 C2 C10 118.77(16) . . ?
C2 C1 N2 117.71(15) . . ?
C6 C1 N2 119.08(15) . . ?
C6 C1 C2 122.85(16) . . ?
C43 C44 H44 120.33(11) . . ?
C39 C44 H44 120.33(10) . . ?
C39 C44 C43 119.33(17) . . ?
H19 C19 C14 120.15(10) . . ?
C18 C19 C14 119.69(17) . . ?
C18 C19 H19 120.15(11) . . ?
C6 C5 H5 119.32(11) . . ?
C4 C5 H5 119.32(11) . . ?
C4 C5 C6 121.37(17) . . ?
H10 C10 C2 108.34(10) . . ?
C11 C10 C2 111.72(16) . . ?
C11 C10 H10 108.34(11) . . ?
C12 C10 C2 110.31(16) . . ?
C12 C10 H10 108.34(11) . . ?
C12 C10 C11 109.70(16) . . ?
C17 C16 C15 121.27(17) . . ?
H16 C16 C15 119.37(11) . . ?
H16 C16 C17 119.37(11) . . ?
C5 C6 C1 116.98(16) . . ?
C7 C6 C1 124.93(16) . . ?
C7 C6 C5 118.07(16) . . ?
H7 C7 C6 108.53(9) . . ?
C8 C7 C6 110.70(15) . . ?
C8 C7 H7 108.53(10) . . ?
C9 C7 C6 111.54(16) . . ?
C9 C7 H7 108.53(11) . . ?
C9 C7 C8 108.94(15) . . ?
H3 C3 C2 119.39(11) . . ?
C4 C3 C2 121.23(18) . . ?
C4 C3 H3 119.39(11) . . ?
C19 C18 C17 121.82(17) . . ?
H18 C18 C17 119.09(11) . . ?
H18 C18 C19 119.09(11) . . ?
C43 C42 H42 119.98(12) . . ?
C41 C42 H42 119.98(11) . . ?
C41 C42 C43 120.05(18) . . ?
C39 C40 H40 120.41(11) . . ?
C41 C40 H40 120.41(11) . . ?
C41 C40 C39 119.17(18) . . ?
C42 C43 C44 120.31(18) . . ?
H43 C43 C44 119.85(11) . . ?
H43 C43 C42 119.85(12) . . ?
C44 C39 S2 121.06(14) . . ?
C40 C39 S2 118.02(14) . . ?
C40 C39 C44 120.74(17) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H25 C25 C26 119.29(11) . . ?
C24 C25 C26 121.43(18) . . ?
C24 C25 H25 119.29(11) . . ?
C40 C41 C42 120.36(18) . . ?
H41 C41 C42 119.82(11) . . ?
H41 C41 C40 119.82(11) . . ?
C34 C33 S1 118.10(15) . . ?
C38 C33 S1 120.76(15) . . ?
C38 C33 C34 121.13(18) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H23 C23 C22 119.49(12) . . ?
C24 C23 C22 121.02(18) . . ?
C24 C23 H23 119.49(11) . . ?
C3 C4 C5 120.25(17) . . ?
H4 C4 C5 119.88(11) . . ?
H4 C4 C3 119.88(11) . . ?
H34 C34 C33 120.44(12) . . ?
C35 C34 C33 119.13(19) . . ?
C35 C34 H34 120.44(13) . . ?
C23 C24 C25 120.37(17) . . ?
H24 C24 C25 119.82(11) . . ?
H24 C24 C23 119.82(11) . . ?
H38 C38 C33 120.56(12) . . ?
C37 C38 C33 118.9(2) . . ?
C37 C38 H38 120.56(13) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H20a C20 C17 109.5 . . ?
H20b C20 C17 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C17 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H35 C35 C34 119.86(13) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.86(13) . . ?
H37 C37 C38 119.89(13) . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.89(13) . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C37 C36 C35 120.3(2) . . ?
H36 C36 C35 119.84(13) . . ?
H36 C36 C37 119.84(13) . . ?
F3 C45 S005 111.68(16) . . ?
F2 C45 S005 111.47(16) . . ?
F2 C45 F3 107.4(2) . . ?
F1 C45 S005 110.91(19) . . ?
F1 C45 F3 107.9(2) . . ?
F1 C45 F2 107.3(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
P2 S2 C39 C44 51.11(10) . . . . ?
P2 S2 C39 C40 -133.86(11) . . . . ?
P2 P1 N2 C13 -8.73(9) . . . . ?
P2 P1 N2 C1 175.83(9) . . . . ?
P2 N1 C21 C22 -82.54(13) . . . . ?
P2 N1 C21 C26 96.16(13) . . . . ?
P2 N1 C13 N2 12.14(14) . . . . ?
P2 N1 C13 C14 -162.72(12) . . . . ?
S2 P2 N1 C21 -105.57(9) . . . . ?
S2 P2 N1 C13 80.67(9) . . . . ?
S2 C39 C44 C43 176.29(15) . . . . ?
S2 C39 C40 C41 -174.59(14) . . . . ?
P1 P2 N1 C21 158.71(9) . . . . ?
P1 P2 N1 C13 -15.05(9) . . . . ?
P1 S1 C33 C34 104.99(11) . . . . ?
P1 S1 C33 C38 -76.31(12) . . . . ?
P1 N2 C13 N1 0.22(13) . . . . ?
P1 N2 C13 C14 175.05(12) . . . . ?
P1 N2 C1 C2 -72.88(13) . . . . ?
P1 N2 C1 C6 100.51(12) . . . . ?
S1 P1 N2 C13 91.39(9) . . . . ?
S1 P1 N2 C1 -84.05(9) . . . . ?
S1 C33 C34 C35 176.46(16) . . . . ?
S1 C33 C38 C37 -177.52(17) . . . . ?
O3 S005 C45 F3 -65.96(14) . . . . ?
O3 S005 C45 F2 54.15(13) . . . . ?
O3 S005 C45 F1 173.69(15) . . . . ?
F3 C45 S005 O2 53.5(2) . . . . ?
F3 C45 S005 O1 174.24(18) . . . . ?
F2 C45 S005 O2 173.65(17) . . . . ?
F2 C45 S005 O1 -65.66(19) . . . . ?
N2 C13 N1 C21 -161.19(14) . . . . ?
N2 C13 C14 C15 -52.99(18) . . . . ?
N2 C13 C14 C19 131.71(17) . . . . ?
N2 C1 C2 C10 -6.59(19) . . . . ?
N2 C1 C2 C3 172.87(15) . . . . ?
N2 C1 C6 C5 -172.15(15) . . . . ?
N2 C1 C6 C7 9.19(19) . . . . ?
N1 C21 C22 C30 -0.16(18) . . . . ?
N1 C21 C22 C23 179.08(16) . . . . ?
N1 C21 C26 C27 1.45(19) . . . . ?
N1 C21 C26 C25 -178.98(16) . . . . ?
N1 C13 N2 C1 175.14(14) . . . . ?
N1 C13 C14 C15 121.61(17) . . . . ?
N1 C13 C14 C19 -53.69(19) . . . . ?
O2 S005 C45 F1 -66.81(14) . . . . ?
O1 S005 C45 F1 53.89(13) . . . . ?
C21 N1 C13 C14 23.95(18) . . . . ?
C21 C22 C30 C31 112.63(19) . . . . ?
C21 C22 C30 C32 -123.82(19) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C21 C26 C27 C28 -116.72(19) . . . . ?
C21 C26 C27 C29 119.95(19) . . . . ?
C21 C26 C25 C24 0.2(2) . . . . ?
C13 N2 C1 C2 111.98(18) . . . . ?
C13 N2 C1 C6 -74.64(18) . . . . ?
C13 N1 C21 C22 90.95(17) . . . . ?
C13 N1 C21 C26 -90.34(17) . . . . ?
C13 C14 C15 C16 -174.87(16) . . . . ?
C13 C14 C19 C18 175.39(17) . . . . ?
C14 C13 N2 C1 -10.0(2) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C14 C19 C18 C17 -0.9(2) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C15 C16 C17 C20 179.67(18) . . . . ?
C22 C21 C26 C27 -179.93(16) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C27 C26 C25 C24 179.83(17) . . . . ?
C30 C22 C21 C26 -178.81(16) . . . . ?
C30 C22 C23 C24 178.91(17) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C26 C25 C24 C23 -0.2(2) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C1 C6 C7 -177.79(16) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C1 C2 C10 C11 -127.46(19) . . . . ?
C1 C2 C10 C12 110.25(19) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C6 C5 C4 -0.46(19) . . . . ?
C1 C6 C7 C8 112.74(19) . . . . ?
C1 C6 C7 C9 -125.78(18) . . . . ?
C44 C43 C42 C41 1.2(2) . . . . ?
C44 C39 C40 C41 0.5(2) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C19 C18 C17 C16 0.9(2) . . . . ?
C19 C18 C17 C20 -178.87(18) . . . . ?
C5 C6 C7 C8 -65.91(18) . . . . ?
C5 C6 C7 C9 55.57(18) . . . . ?
C10 C2 C1 C6 -179.71(17) . . . . ?
C10 C2 C3 C4 178.66(17) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C6 C5 C4 C3 -0.6(2) . . . . ?
C7 C6 C5 C4 178.30(16) . . . . ?
C3 C2 C10 C11 53.09(19) . . . . ?
C3 C2 C10 C12 -69.20(19) . . . . ?
C42 C43 C44 C39 -2.2(2) . . . . ?
C42 C41 C40 C39 -1.5(2) . . . . ?
C40 C39 C44 C43 1.4(2) . . . . ?
C40 C41 C42 C43 0.7(2) . . . . ?
C25 C26 C27 C28 63.72(19) . . . . ?
C25 C26 C27 C29 -59.60(19) . . . . ?
C33 C34 C35 C36 1.8(2) . . . . ?
C33 C38 C37 C36 0.4(2) . . . . ?
C23 C22 C30 C31 -66.59(19) . . . . ?
C23 C22 C30 C32 56.96(19) . . . . ?
C34 C33 C38 C37 1.1(2) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C38 C33 C34 C35 -2.2(2) . . . . ?
C38 C37 C36 C35 -0.8(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 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.699
