# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_rah28_abs
_database_code_depnum_ccdc_archive 'CCDC 2373568'
loop_
_audit_author_name
_audit_author_address
'Aohan Hu'
;Cornell University
United States of America
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2022-04-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H34 In N6 O7, 2(F3 P0.5), 2(C H4 O), 0.25[C4H10O], 0.5[CH4O]'
_chemical_formula_sum            'C34 H42 F6 In N6 O9 P'
_chemical_formula_weight         938.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H43F6InN6O9P
_chemical_oxdiff_usercomment     'Crystallized from methanol/ether.'
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'
In In 0.0822 5.0449 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   23.5693(2)
_cell_length_b                   10.51590(10)
_cell_length_c                   16.23520(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.9750(10)
_cell_angle_gamma                90
_cell_volume                     3936.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34077
_cell_measurement_temperature    100.3(8)
_cell_measurement_theta_max      77.6810
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    5.968
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 3 0.0265
-13 0 -3 0.0355
8 5 4 0.1022
-13 3 -1 0.0838
-7 0 10 0.0533
7 0 -10 0.0562
5 6 -5 0.0993
-2 -7 -1 0.1115
-5 1 -9 0.0499
5 -1 9 0.0451
-15 0 1 0.0334

_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.4873 -0.4130 2.8934 0.9651 -0.2313 0.1230
-13.4626 0.3070 -2.9463 -0.9630 0.2308 -0.1392
8.0037 4.5382 4.3598 0.5584 -0.1337 0.8188
-12.6387 3.3307 -1.0850 -0.9132 0.2190 0.3437
-6.6985 -0.1528 10.2237 -0.2232 -0.9313 0.2878
6.8017 0.4774 -10.1787 0.2262 0.9438 -0.2411
5.3883 5.8583 -4.6206 0.1717 0.7151 0.6776
-1.7620 -6.6843 -1.4851 -0.0496 -0.2055 -0.9774
-5.3106 1.1916 -8.7396 -0.5588 0.8124 -0.1667
5.2649 -0.7966 8.8518 0.5523 -0.8029 0.2244
-15.2604 -0.0191 1.4887 -0.9823 -0.1824 -0.0433

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.047
_diffrn_reflns_theta_min         3.834
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -37.00   0.50    0.33    --  -48.30 -27.00-154.00  158
  2  ω    -23.00  20.00   0.50    0.33    --  -48.30  27.00   8.00   86
  3  ω    -21.00   4.00   0.50    0.33    --   48.30 -27.00-154.00   50
  4  ω     56.00  81.00   0.50    0.33    --   48.30  27.00   8.00   50
  5  ω   -141.00-115.00   0.50    1.32    --  -86.25 -27.00-154.00   52
  6  ω    105.00 135.00   0.50    1.32    --  107.75  27.00   8.00   60
  7  ω   -119.00 -74.00   0.50    0.33    --  -48.30-125.00 -90.00   90
  8  ω   -116.00 -74.00   0.50    0.33    --  -48.30-125.00-180.00   84
  9  ω    -10.00  16.00   0.50    0.33    --   48.30 -19.00   0.00   52
 10  ω    -22.00  26.00   0.50    0.33    --   48.30 -19.00  60.00   96
 11  ω    -49.00 -14.00   0.50    1.32    --  -86.25  45.00-180.00   70
 12  ω     36.00  69.00   0.50    1.32    --  107.75 -78.00 -51.72   66
 13  ω     36.00  61.00   0.50    1.32    --  107.75 -61.00 -60.00   50
 14  ω     36.00  71.00   0.50    1.32    --  107.75 -61.00   0.00   70
 15  ω     56.00  94.00   0.50    1.32    --  107.75 -77.00 120.00   76
 16  ω     97.00 136.00   0.50    1.32    --  107.75  15.00 -90.00   78
 17  ω     36.00  73.00   0.50    1.32    --  107.75 -73.00 -83.38   74
 18  ω    141.00 173.00   0.50    1.32    --  107.75  45.00  30.00   64
 19  ω    126.00 177.00   0.50    1.32    --  107.75  45.00 150.00  102
 20  ω     86.00 111.00   0.50    1.32    --  107.75 -78.00 -51.72   50
 21  ω     39.00  70.00   0.50    1.32    --  107.75 -61.00 120.00   62
 22  ω     66.00 103.00   0.50    1.32    --  107.75-125.00 -90.00   74
 23  ω     59.00 102.00   0.50    1.32    --  107.75 -77.00   0.00   86
 24  ω     37.00  70.00   0.50    1.32    --  107.75 -61.00 -30.00   66
 25  ω    117.00 143.00   0.50    1.32    --  107.75  62.00 156.27   52
 26  ω    139.00 165.00   0.50    1.32    --  107.75  15.00 -90.00   52
 27  ω     38.00  63.00   0.50    1.32    --  107.75-104.00  -7.42   50
 28  ω     81.00 107.00   0.50    1.32    --  107.75-104.00  -7.42   52
 29  ω     39.00  85.00   0.50    1.32    --  107.75-125.00  60.00   92
 30  ω    101.00 134.00   0.50    1.32    --  107.75  30.00-120.00   66
 31  ω    149.00 176.00   0.50    1.32    --  107.75  30.00-120.00   54
 32  ω     77.00 102.00   0.50    1.32    --  107.75 -77.00  60.00   50
 33  ω    146.00 171.00   0.50    1.32    --  107.75  15.00 150.00   50
 34  ω    111.00 157.00   0.50    1.32    --  107.75  61.00 120.00   92
 35  ω     98.00 144.00   0.50    1.32    --  107.75  15.00 150.00   92
 36  ω    122.00 167.00   0.50    1.32    --  107.75  45.00 -60.00   90
 37  ω     36.00  63.00   0.50    1.32    --  107.75 -77.00  60.00   54
 38  ω     59.00  97.00   0.50    1.32    --  107.75 -97.00-113.92   76
 39  ω     86.00 127.00   0.50    1.32    --  107.75-146.00 111.20   82
 40  ω     43.00  72.00   0.50    1.32    --  107.75 -94.00  90.00   58
 41  ω     36.00  61.00   0.50    1.32    --  107.75-109.00 174.15   50
 42  ω     76.00 103.00   0.50    1.32    --  107.75-109.00 174.15   54
 43  ω     37.00  70.00   0.50    1.32    --  107.75 -61.00 -90.00   66
 44  ω     38.00  63.00   0.50    1.32    --  107.75-125.00 -60.00   50
 45  ω     40.00  67.00   0.50    1.32    --  107.75 -61.00-120.00   54
 46  ω     99.00 177.00   0.50    1.32    --  107.75  77.00-180.00  156
 47  ω     38.00  64.00   0.50    1.32    --  107.75 -68.00-140.91   52
 48  ω     61.00  86.00   0.50    1.32    --  107.75 -77.00  90.00   50
 49  ω     57.00  99.00   0.50    1.32    --  107.75 -90.00  60.20   84
 50  ω    132.00 157.00   0.50    1.32    --  107.75  45.00-180.00   50
 51  ω    126.00 152.00   0.50    1.32    --  107.75  45.00 -30.00   52
 52  ω     89.00 131.00   0.50    1.32    --  107.75  77.00  90.00   84
 53  ω     86.00 111.00   0.50    1.32    --  107.75  77.00 111.80   50
 54  ω     52.00  78.00   0.50    1.32    --  107.75 -79.00  90.16   52
 55  ω     81.00 107.00   0.50    1.32    --  107.75 -79.00  90.16   52
 56  ω     37.00  71.00   0.50    1.32    --  107.75 -61.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0664841000
_diffrn_orient_matrix_UB_12      -0.0148837000
_diffrn_orient_matrix_UB_13      0.0215096000
_diffrn_orient_matrix_UB_21      0.0032865000
_diffrn_orient_matrix_UB_22      0.0494807000
_diffrn_orient_matrix_UB_23      -0.0882036000
_diffrn_orient_matrix_UB_31      0.0059950000
_diffrn_orient_matrix_UB_32      0.1370609000
_diffrn_orient_matrix_UB_33      0.0341230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7888
_reflns_number_total             8361
_reflns_odcompleteness_completeness 97.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.067
_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)+(0.0380P)²+3.7356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-H7B = O7-H7A = O2S-H2S = O1S-H1S
 0.84 with sigma of 0.02
 H1S-C1S
 1.8 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7C,H7D), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22),
 C23(H23), C28(H28), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.26373(2) 0.60035(2) 0.21352(2) 0.01789(6) Uani 1 1 d . . . . .
O1 O 0.15393(7) 0.86947(16) 0.12154(10) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.34234(8) 0.92054(16) 0.17082(10) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.20339(7) 0.59978(14) 0.09215(9) 0.0219(3) Uani 1 1 d . . . . .
O4 O 0.18768(7) 0.64394(15) -0.04469(10) 0.0268(3) Uani 1 1 d . . . . .
O5 O 0.32614(7) 0.43970(15) 0.23143(10) 0.0271(3) Uani 1 1 d . . . . .
O6 O 0.34356(9) 0.23277(18) 0.25290(12) 0.0422(5) Uani 1 1 d . . . . .
O7 O 0.25321(7) 0.80899(14) 0.21667(9) 0.0202(3) Uani 1 1 d D . . . .
H7A H 0.2230(9) 0.832(3) 0.1831(16) 0.024 Uiso 1 1 d D U . . .
H7B H 0.2819(10) 0.848(3) 0.2041(17) 0.024 Uiso 1 1 d D U . . .
N1 N 0.37314(8) 0.69280(18) 0.27804(11) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.27804(8) 0.62223(17) 0.35414(11) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.16091(8) 0.63043(18) 0.24879(11) 0.0227(4) Uani 1 1 d . . . . .
N4 N 0.24150(9) 0.96741(17) 0.06508(12) 0.0274(4) Uani 1 1 d . . . . .
N5 N 0.31613(8) 0.64194(16) 0.11280(11) 0.0193(3) Uani 1 1 d . . . . .
N6 N 0.21435(9) 0.41084(16) 0.21987(12) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.38220(10) 0.6190(2) 0.35693(14) 0.0287(5) Uani 1 1 d . . . . .
H1A H 0.418752 0.646332 0.394596 0.034 Uiso 1 1 calc R U . . .
H1B H 0.385732 0.527576 0.344282 0.034 Uiso 1 1 calc R U . . .
C2 C 0.33239(10) 0.6380(2) 0.40057(14) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.34138(12) 0.6670(2) 0.48567(14) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.379586 0.676648 0.518175 0.037 Uiso 1 1 calc R U . . .
C4 C 0.29376(13) 0.6816(2) 0.52251(15) 0.0361(6) Uani 1 1 d . . . . .
H4 H 0.299181 0.701979 0.580622 0.043 Uiso 1 1 calc R U . . .
C5 C 0.23857(12) 0.6665(2) 0.47497(14) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.205624 0.676949 0.499530 0.037 Uiso 1 1 calc R U . . .
C6 C 0.23205(10) 0.6355(2) 0.39003(14) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.17264(11) 0.6005(2) 0.34020(15) 0.0265(5) Uani 1 1 d . . . . .
H7C H 0.167002 0.507999 0.346639 0.032 Uiso 1 1 calc R U . . .
H7D H 0.143325 0.644806 0.365444 0.032 Uiso 1 1 calc R U . . .
C8 C 0.12746(10) 0.7521(2) 0.23644(15) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.151518 0.818787 0.269853 0.032 Uiso 1 1 calc R U . . .
H8B H 0.092476 0.741122 0.260534 0.032 Uiso 1 1 calc R U . . .
C9 C 0.10803(10) 0.8014(2) 0.14695(15) 0.0288(5) Uani 1 1 d . . . . .
H9A H 0.096080 0.729039 0.108209 0.035 Uiso 1 1 calc R U . . .
H9B H 0.074134 0.858150 0.143810 0.035 Uiso 1 1 calc R U . . .
C10 C 0.13854(12) 0.9176(3) 0.03788(16) 0.0352(5) Uani 1 1 d . . . . .
H10A H 0.112237 0.991354 0.036410 0.042 Uiso 1 1 calc R U . . .
H10B H 0.117764 0.851153 0.000073 0.042 Uiso 1 1 calc R U . . .
C11 C 0.19205(12) 0.9576(2) 0.00771(15) 0.0307(5) Uani 1 1 d . . . . .
C12 C 0.18889(15) 0.9812(3) -0.07753(16) 0.0411(6) Uani 1 1 d . . . . .
H12 H 0.152880 0.976428 -0.116648 0.049 Uiso 1 1 calc R U . . .
C13 C 0.23910(16) 1.0116(3) -0.10388(16) 0.0442(7) Uani 1 1 d . . . . .
H13 H 0.238029 1.028885 -0.161619 0.053 Uiso 1 1 calc R U . . .
C14 C 0.29127(14) 1.0168(2) -0.04572(16) 0.0386(6) Uani 1 1 d . . . . .
H14 H 0.326650 1.034148 -0.062868 0.046 Uiso 1 1 calc R U . . .
C15 C 0.29010(12) 0.9959(2) 0.03836(15) 0.0298(5) Uani 1 1 d . . . . .
C16 C 0.34503(12) 1.0069(2) 0.10446(16) 0.0319(5) Uani 1 1 d . . . . .
H16A H 0.378933 0.986889 0.079569 0.038 Uiso 1 1 calc R U . . .
H16B H 0.349442 1.094898 0.126579 0.038 Uiso 1 1 calc R U . . .
C17 C 0.39431(11) 0.9181(2) 0.23360(16) 0.0318(5) Uani 1 1 d . . . . .
H17A H 0.403026 1.004389 0.257179 0.038 Uiso 1 1 calc R U . . .
H17B H 0.427077 0.890255 0.208425 0.038 Uiso 1 1 calc R U . . .
C18 C 0.38700(11) 0.8277(2) 0.30235(14) 0.0299(5) Uani 1 1 d . . . . .
H18A H 0.423270 0.828721 0.345912 0.036 Uiso 1 1 calc R U . . .
H18B H 0.355748 0.860940 0.328772 0.036 Uiso 1 1 calc R U . . .
C19 C 0.40644(10) 0.6442(2) 0.21747(15) 0.0289(5) Uani 1 1 d . . . . .
H19A H 0.414822 0.552768 0.228498 0.035 Uiso 1 1 calc R U . . .
H19B H 0.443908 0.689831 0.225307 0.035 Uiso 1 1 calc R U . . .
C20 C 0.37360(10) 0.6610(2) 0.12752(14) 0.0247(4) Uani 1 1 d . . . . .
C21 C 0.40097(11) 0.6925(2) 0.06200(16) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.441763 0.705054 0.072777 0.037 Uiso 1 1 calc R U . . .
C22 C 0.36823(11) 0.7055(2) -0.01909(15) 0.0313(5) Uani 1 1 d . . . . .
H22 H 0.386360 0.727170 -0.064268 0.038 Uiso 1 1 calc R U . . .
C23 C 0.30894(11) 0.6866(2) -0.03345(14) 0.0265(4) Uani 1 1 d . . . . .
H23 H 0.285567 0.695273 -0.088351 0.032 Uiso 1 1 calc R U . . .
C24 C 0.28453(9) 0.65463(19) 0.03431(13) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.22018(9) 0.63214(19) 0.02511(13) 0.0209(4) Uani 1 1 d . . . . .
C26 C 0.12435(10) 0.5270(2) 0.20419(15) 0.0274(5) Uani 1 1 d . . . . .
H26A H 0.110789 0.550866 0.144353 0.033 Uiso 1 1 calc R U . . .
H26B H 0.089805 0.515904 0.229284 0.033 Uiso 1 1 calc R U . . .
C27 C 0.15696(11) 0.4032(2) 0.20924(15) 0.0280(5) Uani 1 1 d . . . . .
C28 C 0.12883(13) 0.2860(2) 0.20097(17) 0.0364(6) Uani 1 1 d . . . . .
H28 H 0.087907 0.281544 0.194850 0.044 Uiso 1 1 calc R U . . .
C29 C 0.16121(15) 0.1766(3) 0.20179(18) 0.0436(7) Uani 1 1 d . . . . .
H29 H 0.142551 0.096087 0.193940 0.052 Uiso 1 1 calc R U . . .
C30 C 0.22089(14) 0.1845(2) 0.21407(16) 0.0366(6) Uani 1 1 d . . . . .
H30 H 0.243955 0.110077 0.215667 0.044 Uiso 1 1 calc R U . . .
C31 C 0.24613(11) 0.3039(2) 0.22397(13) 0.0269(5) Uani 1 1 d . . . . .
C32 C 0.31049(11) 0.3252(2) 0.23801(13) 0.0276(5) Uani 1 1 d . . . . .
P1 P 0.500000 1.000000 0.500000 0.03127(19) Uani 1 2 d S . P . .
F11 F 0.53610(16) 1.1231(3) 0.49126(15) 0.1016(11) Uani 1 1 d . . . . .
F12 F 0.51463(7) 0.9453(2) 0.41518(11) 0.0596(6) Uani 1 1 d . . . . .
F13 F 0.44321(10) 1.0601(3) 0.44610(14) 0.0832(9) Uani 1 1 d . . . . .
P2 P 0.000000 1.04981(9) 0.250000 0.0354(2) Uani 1 2 d S T P . .
F21 F 0.000000 1.2015(2) 0.250000 0.0535(6) Uani 1 2 d S T P . .
F22 F 0.06699(8) 1.0493(3) 0.2882(2) 0.0933(10) Uani 1 1 d . . . . .
F23 F 0.01495(13) 1.0526(2) 0.15893(14) 0.0777(7) Uani 1 1 d . . . . .
F24 F 0.000000 0.8971(2) 0.250000 0.0543(7) Uani 1 2 d S T P . .
O1S O 0.09876(11) 0.2994(3) -0.00846(19) 0.0654(7) Uani 1 1 d D . . . .
H1S H 0.0865(17) 0.379(2) -0.006(3) 0.078 Uiso 1 1 d D U . . .
C1S C 0.04865(16) 0.2326(4) -0.0447(3) 0.0623(9) Uani 1 1 d D . . . .
H1SA H 0.028754 0.204765 -0.000471 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.059130 0.158109 -0.074642 0.093 Uiso 1 1 calc R U . . .
H1SC H 0.022870 0.287862 -0.084399 0.093 Uiso 1 1 calc R U . . .
O2S O 0.07976(9) 0.5608(2) -0.02007(14) 0.0467(5) Uani 1 1 d D . . . .
H2S H 0.1132(11) 0.584(4) -0.028(3) 0.056 Uiso 1 1 d D U . . .
C2S C 0.03863(15) 0.5975(4) -0.0927(2) 0.0634(10) Uani 1 1 d . . . . .
H2SA H 0.042398 0.542353 -0.139956 0.095 Uiso 1 1 calc R U . . .
H2SB H 0.045598 0.685985 -0.106735 0.095 Uiso 1 1 calc R U . . .
H2SC H -0.000559 0.589487 -0.081742 0.095 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
In O3 2.1776(15) . ?
In O5 2.2193(15) . ?
In O7 2.2098(14) . ?
In N2 2.2493(17) . ?
In N3 2.6223(19) . ?
In N5 2.2866(17) . ?
In N6 2.3208(18) . ?
O1 C9 1.428(3) . ?
O1 C10 1.424(3) . ?
O2 C16 1.421(3) . ?
O2 C17 1.422(3) . ?
O3 C25 1.279(3) . ?
O4 C25 1.235(3) . ?
O5 C32 1.270(3) . ?
O6 C32 1.238(3) . ?
O7 H7A 0.838(17) . ?
O7 H7B 0.850(17) . ?
N1 C1 1.475(3) . ?
N1 C18 1.490(3) . ?
N1 C19 1.471(3) . ?
N2 C2 1.355(3) . ?
N2 C6 1.340(3) . ?
N3 C7 1.486(3) . ?
N3 C8 1.494(3) . ?
N3 C26 1.480(3) . ?
N4 C11 1.336(3) . ?
N4 C15 1.340(3) . ?
N5 C20 1.341(3) . ?
N5 C24 1.343(3) . ?
N6 C27 1.330(3) . ?
N6 C31 1.346(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(3) . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.510(3) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(4) . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C16 1.505(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.503(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.515(3) . ?
C20 C21 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C25 1.512(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.505(3) . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 C32 1.503(4) . ?
P1 F11 1.572(2) . ?
P1 F11 1.572(2) 3_676 ?
P1 F12 1.5946(16) . ?
P1 F12 1.5946(16) 3_676 ?
P1 F13 1.5720(18) 3_676 ?
P1 F13 1.5720(18) . ?
P2 F21 1.595(3) . ?
P2 F22 1.5718(19) 2 ?
P2 F22 1.5719(19) . ?
P2 F23 1.590(2) 2 ?
P2 F23 1.590(2) . ?
P2 F24 1.606(3) . ?
O1S H1S 0.889(19) . ?
O1S C1S 1.395(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S H2S 0.856(19) . ?
O2S C2S 1.416(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
O3 In O5 114.03(6) . . ?
O3 In O7 88.19(5) . . ?
O3 In N2 148.31(6) . . ?
O3 In N3 74.83(6) . . ?
O3 In N5 72.65(6) . . ?
O3 In N6 78.37(6) . . ?
O5 In N2 89.38(6) . . ?
O5 In N3 132.90(6) . . ?
O5 In N5 78.32(6) . . ?
O5 In N6 70.45(7) . . ?
O7 In O5 145.82(6) . . ?
O7 In N2 82.46(6) . . ?
O7 In N3 76.22(6) . . ?
O7 In N5 84.64(6) . . ?
O7 In N6 142.35(6) . . ?
N2 In N3 73.55(6) . . ?
N2 In N5 135.78(7) . . ?
N2 In N6 90.79(6) . . ?
N5 In N3 142.55(6) . . ?
N5 In N6 123.11(6) . . ?
N6 In N3 66.38(6) . . ?
C10 O1 C9 113.29(19) . . ?
C16 O2 C17 112.83(18) . . ?
C25 O3 In 120.67(13) . . ?
C32 O5 In 122.43(15) . . ?
In O7 H7A 111(2) . . ?
In O7 H7B 112(2) . . ?
H7A O7 H7B 108(3) . . ?
C1 N1 C18 106.66(17) . . ?
C19 N1 C1 113.34(19) . . ?
C19 N1 C18 112.94(19) . . ?
C2 N2 In 120.17(15) . . ?
C6 N2 In 119.17(15) . . ?
C6 N2 C2 120.13(19) . . ?
C7 N3 In 101.76(13) . . ?
C7 N3 C8 107.41(17) . . ?
C8 N3 In 124.04(13) . . ?
C26 N3 In 105.96(13) . . ?
C26 N3 C7 107.55(17) . . ?
C26 N3 C8 109.04(17) . . ?
C11 N4 C15 118.2(2) . . ?
C20 N5 In 125.23(14) . . ?
C20 N5 C24 119.69(19) . . ?
C24 N5 In 114.96(14) . . ?
C27 N6 In 123.50(15) . . ?
C27 N6 C31 119.8(2) . . ?
C31 N6 In 116.17(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.62(18) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 117.48(19) . . ?
N2 C2 C3 120.8(2) . . ?
C3 C2 C1 121.7(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 121.4(2) . . ?
N2 C6 C7 119.04(19) . . ?
C5 C6 C7 119.1(2) . . ?
N3 C7 C6 116.30(18) . . ?
N3 C7 H7C 108.2 . . ?
N3 C7 H7D 108.2 . . ?
C6 C7 H7C 108.2 . . ?
C6 C7 H7D 108.2 . . ?
H7C C7 H7D 107.4 . . ?
N3 C8 H8A 107.9 . . ?
N3 C8 H8B 107.9 . . ?
N3 C8 C9 117.77(19) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
O1 C9 C8 110.54(19) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O1 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
O1 C10 C11 110.2(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N4 C11 C10 117.6(2) . . ?
N4 C11 C12 122.5(3) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(3) . . ?
C15 C14 H14 121.1 . . ?
N4 C15 C14 123.1(3) . . ?
N4 C15 C16 116.9(2) . . ?
C14 C15 C16 120.0(2) . . ?
O2 C16 C15 108.94(19) . . ?
O2 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O2 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
O2 C17 C18 109.24(19) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N1 C18 C17 117.25(19) . . ?
N1 C18 H18A 108.0 . . ?
N1 C18 H18B 108.0 . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
N1 C19 C20 111.53(18) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N5 C20 C19 116.7(2) . . ?
N5 C20 C21 120.7(2) . . ?
C21 C20 C19 122.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(2) . . ?
C24 C23 H23 120.9 . . ?
N5 C24 C23 122.6(2) . . ?
N5 C24 C25 115.22(18) . . ?
C23 C24 C25 122.2(2) . . ?
O3 C25 C24 116.02(18) . . ?
O4 C25 O3 124.4(2) . . ?
O4 C25 C24 119.6(2) . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
N3 C26 C27 111.72(19) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N6 C27 C26 116.67(19) . . ?
N6 C27 C28 121.1(2) . . ?
C28 C27 C26 122.2(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.1(2) . . ?
C31 C30 H30 120.9 . . ?
N6 C31 C30 122.1(2) . . ?
N6 C31 C32 114.60(19) . . ?
C30 C31 C32 123.3(2) . . ?
O5 C32 C31 115.50(19) . . ?
O6 C32 O5 125.4(3) . . ?
O6 C32 C31 119.1(2) . . ?
F11 P1 F11 180.0(2) . 3_676 ?
F11 P1 F12 90.05(14) 3_676 3_676 ?
F11 P1 F12 90.05(14) . . ?
F11 P1 F12 89.95(14) 3_676 . ?
F11 P1 F12 89.95(14) . 3_676 ?
F11 P1 F13 91.87(18) . . ?
F11 P1 F13 91.88(18) 3_676 3_676 ?
F11 P1 F13 88.13(18) . 3_676 ?
F11 P1 F13 88.13(18) 3_676 . ?
F12 P1 F12 180.0 . 3_676 ?
F13 P1 F12 91.37(10) . 3_676 ?
F13 P1 F12 91.37(10) 3_676 . ?
F13 P1 F12 88.63(10) 3_676 3_676 ?
F13 P1 F12 88.63(10) . . ?
F13 P1 F13 180.0 . 3_676 ?
F21 P2 F24 180.0 . . ?
F22 P2 F21 90.18(11) 2 . ?
F22 P2 F21 90.18(11) . . ?
F22 P2 F22 179.6(2) 2 . ?
F22 P2 F23 88.19(17) 2 2 ?
F22 P2 F23 91.82(17) 2 . ?
F22 P2 F23 91.82(17) . 2 ?
F22 P2 F23 88.19(17) . . ?
F22 P2 F24 89.82(11) 2 . ?
F22 P2 F24 89.82(11) . . ?
F23 P2 F21 88.95(9) 2 . ?
F23 P2 F21 88.95(9) . . ?
F23 P2 F23 177.91(18) . 2 ?
F23 P2 F24 91.05(9) . . ?
F23 P2 F24 91.05(9) 2 . ?
C1S O1S H1S 104(3) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 107(3) . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O1 0.838(17) 1.769(18) 2.601(2) 172(3) .
O7 H7B O2 0.850(17) 1.797(18) 2.644(2) 175(3) .
C1 H1B O5 0.99 2.26 2.887(3) 120.0 .
O1S H1S O2S 0.889(19) 1.93(2) 2.785(4) 162(5) .
O2S H2S O4 0.856(19) 1.940(19) 2.796(3) 177(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In O3 C25 O4 -173.98(16) . . . . ?
In O3 C25 C24 7.0(2) . . . . ?
In O5 C32 O6 -175.58(18) . . . . ?
In O5 C32 C31 6.0(2) . . . . ?
In N2 C2 C1 -9.7(3) . . . . ?
In N2 C2 C3 172.14(16) . . . . ?
In N2 C6 C5 -171.20(17) . . . . ?
In N2 C6 C7 16.4(3) . . . . ?
In N3 C7 C6 32.5(2) . . . . ?
In N3 C8 C9 64.2(2) . . . . ?
In N3 C26 C27 40.5(2) . . . . ?
In N5 C20 C19 4.6(3) . . . . ?
In N5 C20 C21 -176.52(16) . . . . ?
In N5 C24 C23 176.49(16) . . . . ?
In N5 C24 C25 -3.2(2) . . . . ?
In N6 C27 C26 -8.1(3) . . . . ?
In N6 C27 C28 170.18(18) . . . . ?
In N6 C31 C30 -169.11(18) . . . . ?
In N6 C31 C32 9.5(2) . . . . ?
O1 C10 C11 N4 -13.1(3) . . . . ?
O1 C10 C11 C12 166.0(2) . . . . ?
O2 C17 C18 N1 59.0(3) . . . . ?
N1 C1 C2 N2 50.3(3) . . . . ?
N1 C1 C2 C3 -131.6(2) . . . . ?
N1 C19 C20 N5 -38.2(3) . . . . ?
N1 C19 C20 C21 142.9(2) . . . . ?
N2 C2 C3 C4 -1.0(3) . . . . ?
N2 C6 C7 N3 -36.8(3) . . . . ?
N3 C8 C9 O1 -82.7(2) . . . . ?
N3 C26 C27 N6 -25.9(3) . . . . ?
N3 C26 C27 C28 155.9(2) . . . . ?
N4 C11 C12 C13 2.2(4) . . . . ?
N4 C15 C16 O2 32.5(3) . . . . ?
N5 C20 C21 C22 0.7(4) . . . . ?
N5 C24 C25 O3 -2.1(3) . . . . ?
N5 C24 C25 O4 178.77(19) . . . . ?
N6 C27 C28 C29 -1.6(4) . . . . ?
N6 C31 C32 O5 -10.3(3) . . . . ?
N6 C31 C32 O6 171.2(2) . . . . ?
C1 N1 C18 C17 166.5(2) . . . . ?
C1 N1 C19 C20 145.8(2) . . . . ?
C1 C2 C3 C4 -179.1(2) . . . . ?
C2 N2 C6 C5 0.5(3) . . . . ?
C2 N2 C6 C7 -171.96(19) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 N2 -1.0(3) . . . . ?
C4 C5 C6 C7 171.4(2) . . . . ?
C5 C6 C7 N3 150.6(2) . . . . ?
C6 N2 C2 C1 178.7(2) . . . . ?
C6 N2 C2 C3 0.5(3) . . . . ?
C7 N3 C8 C9 -177.8(2) . . . . ?
C7 N3 C26 C27 -67.7(2) . . . . ?
C8 N3 C7 C6 -99.1(2) . . . . ?
C8 N3 C26 C27 176.15(18) . . . . ?
C9 O1 C10 C11 -165.46(19) . . . . ?
C10 O1 C9 C8 179.66(19) . . . . ?
C10 C11 C12 C13 -176.8(2) . . . . ?
C11 N4 C15 C14 0.6(3) . . . . ?
C11 N4 C15 C16 179.7(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -2.6(4) . . . . ?
C13 C14 C15 N4 2.1(4) . . . . ?
C13 C14 C15 C16 -177.0(2) . . . . ?
C14 C15 C16 O2 -148.4(2) . . . . ?
C15 N4 C11 C10 176.3(2) . . . . ?
C15 N4 C11 C12 -2.8(3) . . . . ?
C16 O2 C17 C18 178.2(2) . . . . ?
C17 O2 C16 C15 175.9(2) . . . . ?
C18 N1 C1 C2 76.9(2) . . . . ?
C18 N1 C19 C20 -92.7(2) . . . . ?
C19 N1 C1 C2 -158.16(19) . . . . ?
C19 N1 C18 C17 41.4(3) . . . . ?
C19 C20 C21 C22 179.5(2) . . . . ?
C20 N5 C24 C23 0.3(3) . . . . ?
C20 N5 C24 C25 -179.46(18) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 N5 0.2(3) . . . . ?
C22 C23 C24 C25 179.9(2) . . . . ?
C23 C24 C25 O3 178.13(19) . . . . ?
C23 C24 C25 O4 -0.9(3) . . . . ?
C24 N5 C20 C19 -179.61(19) . . . . ?
C24 N5 C20 C21 -0.7(3) . . . . ?
C26 N3 C7 C6 143.65(19) . . . . ?
C26 N3 C8 C9 -61.6(3) . . . . ?
C26 C27 C28 C29 176.6(2) . . . . ?
C27 N6 C31 C30 2.7(3) . . . . ?
C27 N6 C31 C32 -178.7(2) . . . . ?
C27 C28 C29 C30 2.5(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 N6 -1.7(4) . . . . ?
C29 C30 C31 C32 179.8(2) . . . . ?
C30 C31 C32 O5 168.3(2) . . . . ?
C30 C31 C32 O6 -10.1(3) . . . . ?
C31 N6 C27 C26 -179.3(2) . . . . ?
C31 N6 C27 C28 -1.0(3) . . . . ?

_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 0.374 0.750 13.2 0.0 ?
2 0.000 0.626 0.250 13.2 0.0 ?
3 0.500 0.500 -0.968 327.6 81.2 '1 Et2O,2 MeOH'

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_rah22_abs
_database_code_depnum_ccdc_archive 'CCDC 2373569'
loop_
_audit_author_name
_audit_author_address
'Aohan Hu'
;Cornell University
United States of America
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 In N5 O7, F6 P, C3 H7 N O'
_chemical_formula_sum            'C32 H40 F6 In N6 O8 P'
_chemical_formula_weight         896.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H40F6InN6O8P
_chemical_oxdiff_usercomment     'Crystallized from DMF/ether.'
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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2106(2)
_cell_length_b                   14.4787(3)
_cell_length_c                   14.7558(2)
_cell_angle_alpha                65.421(2)
_cell_angle_beta                 85.7740(10)
_cell_angle_gamma                74.083(2)
_cell_volume                     1719.05(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22778
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      76.5200
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 -5 0.0526
2 -2 -9 0.0686
5 2 -4 0.0906
2 5 9 0.0274
0 -7 2 0.0094
-1 7 -1 0.0343
3 -6 -3 0.0542
-2 -9 -1 0.0265
-4 -1 6 0.0827
2 9 1 0.0362
2 -2 6 0.0185
-5 2 -2 0.0536
-2 2 -6 0.0586
0 8 0 0.0253
0 -8 0 0.0102

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.038
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.1873 -5.5976 -4.9498 0.9401 -0.2254 -0.2556
2.0551 -2.4273 -8.7248 0.3628 -0.0868 0.9278
5.2403 1.8615 -3.7262 -0.3493 0.0839 0.9332
2.3927 5.4794 8.9487 -0.8923 0.2138 -0.3977
0.3722 -7.1339 1.9717 -0.2282 -0.9518 -0.2050
-0.9564 7.3127 -1.0408 0.2327 0.9705 0.0630
3.1473 -6.3271 -3.0559 -0.1962 -0.8190 0.5392
-1.9506 -9.0078 -1.3769 0.2774 -0.9356 -0.2184
-4.0777 -1.2182 6.0959 0.0449 -0.1526 -0.9873
2.0276 8.9567 1.2239 -0.2760 0.9309 0.2393
2.2076 -2.3119 6.2881 -0.7270 -0.6213 -0.2923
-4.5958 2.4501 -2.1841 0.7203 0.6156 -0.3198
-2.3702 2.3439 -6.1134 0.7341 0.6274 0.2596
0.2634 8.2856 -0.1017 0.0256 0.9902 0.1376
-0.0400 -8.3522 -0.2757 -0.0258 -0.9963 -0.0815

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.286
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  17.00   0.50    0.31    --  -50.09  59.00 -82.00   80
  2  ω    -26.00  21.00   0.50    0.31    --  -50.09  19.00 -90.00   94
  3  ω    -19.00  21.00   0.50    0.31    --  -50.09  19.00-150.00   80
  4  ω    -52.00 -25.00   0.50    1.23    --  -82.50  59.00 -82.00   54
  5  ω   -121.00 -38.00   0.50    0.31    --  -50.09 -59.00 136.00  166
  6  ω     55.00 119.00   0.50    0.31    --   50.09  59.00 -82.00  128
  7  ω    142.00 167.00   0.50    1.23    --  104.00  59.00 -82.00   50
  8  ω    146.00 174.00   0.50    1.23    --  104.00  15.00-120.00   56
  9  ω    150.00 176.00   0.50    1.23    --  104.00  61.00-180.00   52
 10  ω    125.00 151.00   0.50    1.23    --  104.00 125.00 -90.00   52
 11  ω    134.00 165.00   0.50    1.23    --  104.00 125.00 -30.00   62
 12  ω    121.00 147.00   0.50    1.23    --  104.00  77.00 -60.00   52
 13  ω    138.00 164.00   0.50    1.23    --  104.00  30.00 -60.00   52
 14  ω    108.00 175.00   0.50    1.23    --  104.00  80.00-160.28  134
 15  ω    116.00 142.00   0.50    1.23    --  104.00  61.00-180.00   52
 16  ω    102.00 140.00   0.50    1.23    --  104.00  15.00-120.00   76
 17  ω    100.00 140.00   0.50    1.23    --  104.00  15.00 -30.00   80
 18  ω    120.00 150.00   0.50    1.23    --  104.00  77.00  30.00   60
 19  ω    132.00 176.00   0.50    1.23    --  104.00  77.00  90.00   88
 20  ω    139.00 165.00   0.50    1.23    --  104.00  30.00  90.00   52
 21  ω    108.00 173.00   0.50    1.23    --  104.00  61.00 150.00  130
 22  ω    120.00 146.00   0.50    1.23    --  104.00  15.00 120.00   52
 23  ω    103.00 129.00   0.50    1.23    --  104.00  15.00 150.00   52
 24  ω    100.00 155.00   0.50    1.23    --  104.00  30.00 150.00  110
 25  ω     91.00 120.00   0.50    1.23    --  104.00 -84.00  65.44   58
 26  ω     81.00 106.00   0.50    1.23    --  104.00 -94.00 150.00   50
 27  ω     76.00 111.00   0.50    1.23    --  104.00-125.00 120.00   70
 28  ω     85.00 111.00   0.50    1.23    --  104.00-125.00 150.00   52
 29  ω     74.00 126.00   0.50    1.23    --  104.00-144.00 172.72  104
 30  ω     74.00  99.00   0.50    1.23    --  104.00 -77.00 150.00   50
 31  ω     52.00  78.00   0.50    1.23    --  104.00 -94.00  60.00   52
 32  ω     66.00 107.00   0.50    1.23    --  104.00-102.00  42.63   82
 33  ω     79.00 112.00   0.50    1.23    --  104.00-125.00  30.00   66
 34  ω     77.00 107.00   0.50    1.23    --  104.00-125.00  60.00   60
 35  ω     52.00  91.00   0.50    1.23    --  104.00-125.00 -30.00   78
 36  ω     81.00 110.00   0.50    1.23    --  104.00-125.00 -90.00   58
 37  ω     81.00 107.00   0.50    1.23    --  104.00-106.00-151.44   52
 38  ω     78.00 104.00   0.50    1.23    --  104.00 -94.00-150.00   52
 39  ω     73.00  98.00   0.50    1.23    --  104.00-125.00-150.00   50
 40  ω     70.00 100.00   0.50    1.23    --  104.00 -94.00-180.00   60
 41  ω     60.00  87.00   0.50    1.23    --  104.00 -77.00-150.00   54
 42  ω     55.00 110.00   0.50    1.23    --  104.00-125.00-180.00  110
 43  ω     79.00 124.00   0.50    1.23    --  104.00 -79.00 -65.37   90
 44  ω     63.00 106.00   0.50    1.23    --  104.00 -94.00 -60.00   86
 45  ω     60.00 108.00   0.50    1.23    --  104.00-109.00 -56.82   96
 46  ω     39.00  76.00   0.50    1.23    --  104.00-125.00 -60.00   74
 47  ω     32.00  66.00   0.50    1.23    --  104.00 -94.00   0.00   68
 48  ω     37.00  62.00   0.50    1.23    --  104.00-125.00  30.00   50
 49  ω     37.00  91.00   0.50    1.23    --  104.00 -81.00  32.84  108
 50  ω     36.00  80.00   0.50    0.31    --   50.09-125.00   0.00   88
 51  ω     32.00  71.00   0.50    1.23    --  104.00 -61.00 -30.00   78
 52  ω     42.00  67.00   0.50    1.23    --  104.00 -61.00  30.00   50
 53  ω     34.00  60.00   0.50    1.23    --  104.00 -61.00   0.00   52
 54  ω     42.00  94.00   0.50    1.23    --  104.00 -91.00 -88.03  104
 55  ω     32.00  72.00   0.50    1.23    --  104.00 -94.00-150.00   80
 56  ω     32.00  67.00   0.50    1.23    --  104.00 -94.00 -90.00   70
 57  ω     33.00  78.00   0.50    1.23    --  104.00 -77.00-120.00   90
 58  ω     33.00  58.00   0.50    1.23    --  104.00 -77.00-180.00   50
 59  ω     64.00 102.00   0.50    1.23    --  104.00   0.00 -90.00   76
 60  ω     93.00 133.00   0.50    1.23    --  104.00  61.00 -90.00   80
 61  ω    107.00 136.00   0.50    1.23    --  104.00 117.00 -73.23   58
 62  ω     95.00 132.00   0.50    1.23    --  104.00 125.00   0.00   74
 63  ω     97.00 127.00   0.50    1.23    --  104.00 125.00 -30.00   60
 64  ω     98.00 176.00   0.50    1.23    --  104.00 125.00-150.00  156
 65  ω     32.00  66.00   0.50    1.23    --  104.00 -59.00 136.00   68
 66  ω     40.00  66.00   0.50    1.23    --  104.00 -94.00 150.00   52
 67  ω     38.00  72.00   0.50    1.23    --  104.00-125.00 120.00   68
 68  ω     45.00  70.00   0.50    1.23    --  104.00-125.00 150.00   50
 69  ω     42.00  68.00   0.50    1.23    --  104.00 -77.00 120.00   52
 70  ω     33.00  70.00   0.50    1.23    --  104.00 -61.00  90.00   74
 71  ω     34.00  59.00   0.50    1.23    --  104.00 -61.00 150.00   50
 72  ω    -19.00  59.00   0.50    0.31    --   50.09 -59.00 136.00  156
 73  ω    -18.00  25.00   0.50    0.31    --   50.09 -19.00  30.00   86
 74  ω     33.00  78.00   0.50    1.23    --  104.00 -65.00 -65.18   90
 75  ω   -101.00 -76.00   0.50    0.31    --  -50.09-125.00  60.00   50
 76  ω   -136.00-111.00   0.50    1.23    --  -82.50 -59.00 136.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195771000
_diffrn_orient_matrix_UB_12      0.0060141000
_diffrn_orient_matrix_UB_13      -0.0714189000
_diffrn_orient_matrix_UB_21      -0.0524742000
_diffrn_orient_matrix_UB_22      0.1207302000
_diffrn_orient_matrix_UB_23      -0.0360001000
_diffrn_orient_matrix_UB_31      0.1151658000
_diffrn_orient_matrix_UB_32      0.0119290000
_diffrn_orient_matrix_UB_33      -0.0825352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6930
_reflns_number_total             7224
_reflns_odcompleteness_completeness 98.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.83
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.096
_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)+(0.0523P)²+1.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0978
_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
 F5A-F4A \\sim F5A-F6A \\sim F4A-F3A \\sim F3A-F6A \\sim F3B-F4B \\sim F3B-F6B
\\sim F4B-F5B \\sim F5B-F6B
 with sigma of 0.04
 P-F1 \\sim P-F2 \\sim P-F5A \\sim P-F4A \\sim P-F3A \\sim P-F6A \\sim P-F3B
\\sim P-F4B \\sim P-F5B \\sim P-F6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P \\sim F1 \\sim F2 \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim F3B \\sim F4B
\\sim F5B \\sim F6B: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P, F1, F2, F5A, F4A, F3A, F6A, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26),
 C27(H27), C1S(H1S)
6.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
;
_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
In In 0.67609(2) 0.53345(2) 0.71359(2) 0.02228(8) Uani 1 1 d . . . . .
O1 O 0.9680(2) 0.44394(16) 0.71746(15) 0.0267(4) Uani 1 1 d . . . . .
O2 O 1.1225(2) 0.22515(17) 0.81633(16) 0.0321(4) Uani 1 1 d . . . . .
O3 O 1.0537(2) 0.17950(17) 1.02827(16) 0.0300(4) Uani 1 1 d . . . . .
O4 O 0.7075(2) 0.54730(16) 0.55981(14) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.6873(2) 0.48475(18) 0.44688(16) 0.0318(4) Uani 1 1 d . . . . .
O6 O 0.4449(2) 0.54497(16) 0.77179(15) 0.0271(4) Uani 1 1 d . . . . .
O7 O 0.2094(2) 0.64542(18) 0.76620(16) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.6989(3) 0.37582(19) 0.88643(17) 0.0239(5) Uani 1 1 d . . . . .
N2 N 0.7493(3) 0.57002(19) 0.83623(17) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.8243(3) 0.66725(19) 0.63568(18) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.6401(2) 0.38586(19) 0.70604(17) 0.0237(4) Uani 1 1 d . . . . .
N5 N 0.5261(3) 0.70151(19) 0.62908(17) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.6537(3) 0.4261(2) 0.9558(2) 0.0258(5) Uani 1 1 d . . . . .
H1A H 0.681674 0.374032 1.023690 0.031 Uiso 1 1 calc R U . . .
H1B H 0.544856 0.455192 0.950475 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7298(3) 0.5127(2) 0.9324(2) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.7734(3) 0.5333(2) 1.0089(2) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.760580 0.492054 1.075248 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8363(3) 0.6171(3) 0.9835(2) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.863795 0.633829 1.033054 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8581(3) 0.6756(2) 0.8846(2) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.902490 0.730872 0.866946 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8123(3) 0.6504(2) 0.8122(2) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.8251(3) 0.7182(2) 0.7038(2) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.741797 0.781634 0.683670 0.034 Uiso 1 1 calc R U . . .
H7B H 0.918034 0.739355 0.696458 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9813(3) 0.6202(2) 0.6159(2) 0.0282(6) Uani 1 1 d . . . . .
H8A H 1.041262 0.669688 0.602385 0.034 Uiso 1 1 calc R U . . .
H8B H 0.980819 0.605202 0.557660 0.034 Uiso 1 1 calc R U . . .
C9 C 1.0502(3) 0.5198(2) 0.7049(2) 0.0267(5) Uani 1 1 d . . . . .
H9A H 1.155651 0.492408 0.694635 0.032 Uiso 1 1 calc R U . . .
H9B H 1.044658 0.533534 0.764226 0.032 Uiso 1 1 calc R U . . .
C10 C 1.0383(3) 0.3770(2) 0.6676(2) 0.0288(6) Uani 1 1 d . . . . .
H10A H 1.068906 0.419501 0.602646 0.035 Uiso 1 1 calc R U . . .
H10B H 0.965744 0.344327 0.657450 0.035 Uiso 1 1 calc R U . . .
C11 C 1.1750(4) 0.2922(2) 0.7277(2) 0.0324(6) Uani 1 1 d . . . . .
H11A H 1.227157 0.252664 0.690135 0.039 Uiso 1 1 calc R U . . .
H11B H 1.244687 0.323655 0.743334 0.039 Uiso 1 1 calc R U . . .
C12 C 1.2305(4) 0.1677(3) 0.8977(2) 0.0331(6) Uani 1 1 d . . . . .
H12A H 1.274868 0.215390 0.909711 0.040 Uiso 1 1 calc R U . . .
H12B H 1.310746 0.117200 0.882961 0.040 Uiso 1 1 calc R U . . .
C13 C 1.1511(4) 0.1112(3) 0.9886(2) 0.0343(6) Uani 1 1 d . . . . .
H13A H 1.091986 0.074291 0.971233 0.041 Uiso 1 1 calc R U . . .
H13B H 1.226430 0.058804 1.039885 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8963(3) 0.2104(3) 1.0029(2) 0.0324(6) Uani 1 1 d . . . . .
H14A H 0.839027 0.224214 1.055894 0.039 Uiso 1 1 calc R U . . .
H14B H 0.868617 0.153675 0.995847 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8574(3) 0.3097(2) 0.9051(2) 0.0256(5) Uani 1 1 d . . . . .
H15A H 0.921919 0.353462 0.902673 0.031 Uiso 1 1 calc R U . . .
H15B H 0.883499 0.288255 0.850468 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5943(3) 0.3175(2) 0.8821(2) 0.0252(5) Uani 1 1 d . . . . .
H16A H 0.491428 0.355043 0.887370 0.030 Uiso 1 1 calc R U . . .
H16B H 0.617500 0.248432 0.937435 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6089(3) 0.3058(2) 0.7845(2) 0.0250(5) Uani 1 1 d . . . . .
C18 C 0.5883(3) 0.2185(2) 0.7750(2) 0.0288(6) Uani 1 1 d . . . . .
H18 H 0.568628 0.162602 0.830392 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5974(4) 0.2159(3) 0.6813(3) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.583765 0.158324 0.673393 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6271(3) 0.3004(3) 0.6001(2) 0.0307(6) Uani 1 1 d . . . . .
H20 H 0.632519 0.301025 0.536703 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6485(3) 0.3837(2) 0.6157(2) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.6834(3) 0.4792(2) 0.5324(2) 0.0254(5) Uani 1 1 d . . . . .
C23 C 0.7432(3) 0.7468(2) 0.5409(2) 0.0294(6) Uani 1 1 d . . . . .
H23A H 0.760316 0.718280 0.490907 0.035 Uiso 1 1 calc R U . . .
H23B H 0.781283 0.808691 0.517053 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5772(3) 0.7771(2) 0.5567(2) 0.0275(6) Uani 1 1 d . . . . .
C25 C 0.4813(4) 0.8762(2) 0.5021(2) 0.0313(6) Uani 1 1 d . . . . .
H25 H 0.518149 0.927781 0.451870 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3309(4) 0.8966(3) 0.5236(2) 0.0346(6) Uani 1 1 d . . . . .
H26 H 0.264686 0.962018 0.487389 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2785(3) 0.8184(2) 0.6001(2) 0.0317(6) Uani 1 1 d . . . . .
H27 H 0.177624 0.830806 0.616536 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3807(3) 0.7218(2) 0.6510(2) 0.0258(5) Uani 1 1 d . . . . .
C29 C 0.3388(3) 0.6311(2) 0.7363(2) 0.0258(5) Uani 1 1 d . . . . .
P P 0.44529(9) 0.91795(7) 0.80903(6) 0.03465(18) Uani 1 1 d D U . . .
F1 F 0.3515(3) 0.93108(18) 0.90090(17) 0.0507(5) Uani 1 1 d D U . . .
F2 F 0.5363(3) 0.9064(2) 0.71628(19) 0.0666(7) Uani 1 1 d D U . . .
F3A F 0.5379(14) 0.8086(8) 0.8826(10) 0.106(4) Uani 0.59(2) 1 d D U P A 1
F4A F 0.3216(12) 0.8725(9) 0.7887(7) 0.088(3) Uani 0.59(2) 1 d D U P A 1
F5A F 0.3502(9) 1.0348(6) 0.7376(6) 0.0591(19) Uani 0.59(2) 1 d D U P A 1
F6A F 0.5581(9) 0.9750(8) 0.8299(5) 0.068(2) Uani 0.59(2) 1 d D U P A 1
F3B F 0.492(2) 0.7919(8) 0.8683(16) 0.084(4) Uani 0.41(2) 1 d D U P A 2
F4B F 0.3010(11) 0.9039(14) 0.7713(14) 0.091(4) Uani 0.41(2) 1 d D U P A 2
F5B F 0.402(2) 1.0384(7) 0.7484(13) 0.094(5) Uani 0.41(2) 1 d D U P A 2
F6B F 0.5999(13) 0.916(2) 0.8446(12) 0.106(5) Uani 0.41(2) 1 d D U P A 2
O1S O -0.0334(3) 0.9029(2) 0.4710(2) 0.0513(6) Uani 1 1 d . . . . .
N1S N 0.0315(3) 0.9593(2) 0.3084(2) 0.0361(6) Uani 1 1 d . . . . .
C1S C -0.0173(4) 0.8956(3) 0.3906(3) 0.0408(7) Uani 1 1 d . . . . .
H1S H -0.042234 0.838977 0.387335 0.049 Uiso 1 1 calc R U . . .
C2S C 0.0635(4) 1.0545(3) 0.2993(3) 0.0433(8) Uani 1 1 d . . . . .
H2SA H 0.159288 1.058253 0.269627 0.065 Uiso 1 1 calc R U . . .
H2SB H 0.067018 1.054420 0.364153 0.065 Uiso 1 1 calc R U . . .
H2SC H -0.014292 1.114382 0.257879 0.065 Uiso 1 1 calc R U . . .
C3S C 0.0297(4) 0.9460(3) 0.2151(3) 0.0432(8) Uani 1 1 d . . . . .
H3SA H -0.052884 0.999269 0.171711 0.065 Uiso 1 1 calc R U . . .
H3SB H 0.017562 0.877574 0.229562 0.065 Uiso 1 1 calc R U . . .
H3SC H 0.123119 0.952610 0.182995 0.065 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
In O4 2.1976(19) . ?
In O6 2.2260(18) . ?
In N1 2.594(2) . ?
In N2 2.277(2) . ?
In N3 2.511(2) . ?
In N4 2.298(2) . ?
In N5 2.296(2) . ?
O1 C9 1.442(3) . ?
O1 C10 1.441(3) . ?
O2 C11 1.412(4) . ?
O2 C12 1.420(4) . ?
O3 C13 1.430(4) . ?
O3 C14 1.423(4) . ?
O4 C22 1.284(4) . ?
O5 C22 1.229(4) . ?
O6 C29 1.284(4) . ?
O7 C29 1.233(4) . ?
N1 C1 1.464(3) . ?
N1 C15 1.482(3) . ?
N1 C16 1.465(4) . ?
N2 C2 1.341(4) . ?
N2 C6 1.347(4) . ?
N3 C7 1.475(4) . ?
N3 C8 1.485(3) . ?
N3 C23 1.477(4) . ?
N4 C17 1.336(4) . ?
N4 C21 1.343(4) . ?
N5 C24 1.340(4) . ?
N5 C28 1.336(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(4) . ?
C2 C3 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.506(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.532(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.511(4) . ?
C17 C18 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(4) . ?
C21 C22 1.516(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(4) . ?
C24 C25 1.391(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 C29 1.514(4) . ?
P F1 1.604(2) . ?
P F2 1.596(2) . ?
P F3A 1.543(6) . ?
P F4A 1.564(7) . ?
P F5A 1.606(6) . ?
P F6A 1.608(6) . ?
P F3B 1.606(10) . ?
P F4B 1.571(9) . ?
P F5B 1.541(9) . ?
P F6B 1.542(9) . ?
O1S C1S 1.229(5) . ?
N1S C1S 1.319(5) . ?
N1S C2S 1.438(5) . ?
N1S C3S 1.469(5) . ?
C1S H1S 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 In O6 118.66(8) . . ?
O4 In N1 134.09(7) . . ?
O4 In N2 146.04(8) . . ?
O4 In N3 74.84(8) . . ?
O4 In N4 71.51(8) . . ?
O4 In N5 80.43(8) . . ?
O6 In N1 73.10(7) . . ?
O6 In N2 89.98(8) . . ?
O6 In N3 132.29(8) . . ?
O6 In N4 81.99(8) . . ?
O6 In N5 70.76(8) . . ?
N2 In N1 68.59(8) . . ?
N2 In N3 72.15(8) . . ?
N2 In N4 134.75(9) . . ?
N2 In N5 93.73(8) . . ?
N3 In N1 132.77(8) . . ?
N4 In N1 66.45(8) . . ?
N4 In N3 141.12(8) . . ?
N5 In N1 139.56(7) . . ?
N5 In N3 66.90(8) . . ?
N5 In N4 124.35(8) . . ?
C10 O1 C9 111.3(2) . . ?
C11 O2 C12 115.3(2) . . ?
C14 O3 C13 117.5(2) . . ?
C22 O4 In 121.91(18) . . ?
C29 O6 In 121.59(18) . . ?
C1 N1 In 103.76(17) . . ?
C1 N1 C15 113.0(2) . . ?
C1 N1 C16 112.6(2) . . ?
C15 N1 In 108.61(16) . . ?
C16 N1 In 106.81(16) . . ?
C16 N1 C15 111.6(2) . . ?
C2 N2 In 120.76(19) . . ?
C2 N2 C6 119.5(2) . . ?
C6 N2 In 119.76(18) . . ?
C7 N3 In 107.63(16) . . ?
C7 N3 C8 110.4(2) . . ?
C7 N3 C23 109.1(2) . . ?
C8 N3 In 112.74(17) . . ?
C23 N3 In 107.26(17) . . ?
C23 N3 C8 109.6(2) . . ?
C17 N4 In 123.99(18) . . ?
C17 N4 C21 119.7(2) . . ?
C21 N4 In 116.28(19) . . ?
C24 N5 In 122.67(19) . . ?
C28 N5 In 117.62(19) . . ?
C28 N5 C24 119.6(3) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 110.0(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 C1 117.8(2) . . ?
N2 C2 C3 122.0(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 121.6(3) . . ?
N2 C6 C7 119.0(2) . . ?
C5 C6 C7 119.3(3) . . ?
N3 C7 C6 114.8(2) . . ?
N3 C7 H7A 108.6 . . ?
N3 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
N3 C8 C9 109.9(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
O1 C9 C8 108.6(2) . . ?
O1 C9 H9A 110.0 . . ?
O1 C9 H9B 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O1 C10 H10A 109.4 . . ?
O1 C10 H10B 109.4 . . ?
O1 C10 C11 111.3(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
O2 C11 C10 107.3(2) . . ?
O2 C11 H11A 110.3 . . ?
O2 C11 H11B 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
O2 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
O2 C12 C13 108.2(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
O3 C13 C12 113.7(3) . . ?
O3 C13 H13A 108.8 . . ?
O3 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O3 C14 H14A 109.6 . . ?
O3 C14 H14B 109.6 . . ?
O3 C14 C15 110.4(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N1 C15 C14 117.5(2) . . ?
N1 C15 H15A 107.9 . . ?
N1 C15 H15B 107.9 . . ?
C14 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
N1 C16 C17 109.3(2) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N4 C17 C16 116.0(2) . . ?
N4 C17 C18 121.2(3) . . ?
C18 C17 C16 122.8(3) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
N4 C21 C20 122.4(3) . . ?
N4 C21 C22 114.9(2) . . ?
C20 C21 C22 122.8(3) . . ?
O4 C22 C21 115.1(2) . . ?
O5 C22 O4 126.2(3) . . ?
O5 C22 C21 118.6(3) . . ?
N3 C23 H23A 109.7 . . ?
N3 C23 H23B 109.7 . . ?
N3 C23 C24 109.8(2) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N5 C24 C23 115.1(3) . . ?
N5 C24 C25 121.4(3) . . ?
C25 C24 C23 123.5(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 H27 120.9 . . ?
N5 C28 C27 122.3(3) . . ?
N5 C28 C29 114.4(2) . . ?
C27 C28 C29 123.3(3) . . ?
O6 C29 C28 115.5(2) . . ?
O7 C29 O6 125.9(3) . . ?
O7 C29 C28 118.6(3) . . ?
F1 P F5A 88.8(4) . . ?
F1 P F6A 87.5(3) . . ?
F1 P F3B 91.1(9) . . ?
F2 P F1 179.01(16) . . ?
F2 P F5A 90.2(4) . . ?
F2 P F6A 92.8(3) . . ?
F2 P F3B 89.6(9) . . ?
F3A P F1 88.5(6) . . ?
F3A P F2 92.4(6) . . ?
F3A P F4A 92.9(6) . . ?
F3A P F5A 176.3(8) . . ?
F3A P F6A 91.7(5) . . ?
F4A P F1 88.7(3) . . ?
F4A P F2 91.0(3) . . ?
F4A P F5A 89.7(5) . . ?
F4A P F6A 173.9(5) . . ?
F5A P F6A 85.5(4) . . ?
F4B P F1 88.3(7) . . ?
F4B P F2 91.1(7) . . ?
F4B P F3B 85.4(7) . . ?
F5B P F1 91.0(5) . . ?
F5B P F2 88.3(5) . . ?
F5B P F3B 177.8(10) . . ?
F5B P F4B 94.0(8) . . ?
F5B P F6B 92.8(7) . . ?
F6B P F1 97.2(6) . . ?
F6B P F2 83.5(6) . . ?
F6B P F3B 87.6(8) . . ?
F6B P F4B 171.2(9) . . ?
C1S N1S C2S 123.0(3) . . ?
C1S N1S C3S 120.4(3) . . ?
C2S N1S C3S 115.6(3) . . ?
O1S C1S N1S 127.1(4) . . ?
O1S C1S H1S 116.4 . . ?
N1S C1S H1S 116.4 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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
In O4 C22 O5 174.3(2) . . . . ?
In O4 C22 C21 -6.2(3) . . . . ?
In O6 C29 O7 -177.4(2) . . . . ?
In O6 C29 C28 1.9(3) . . . . ?
In N1 C1 C2 -45.6(2) . . . . ?
In N1 C15 C14 -179.0(2) . . . . ?
In N1 C16 C17 44.3(2) . . . . ?
In N2 C2 C1 -1.9(3) . . . . ?
In N2 C2 C3 -179.9(2) . . . . ?
In N2 C6 C5 179.8(2) . . . . ?
In N2 C6 C7 3.3(3) . . . . ?
In N3 C7 C6 28.2(3) . . . . ?
In N3 C8 C9 -44.7(3) . . . . ?
In N3 C23 C24 44.8(3) . . . . ?
In N4 C17 C16 1.3(3) . . . . ?
In N4 C17 C18 180.0(2) . . . . ?
In N4 C21 C20 -179.1(2) . . . . ?
In N4 C21 C22 1.0(3) . . . . ?
In N5 C24 C23 -5.2(3) . . . . ?
In N5 C24 C25 175.5(2) . . . . ?
In N5 C28 C27 -175.8(2) . . . . ?
In N5 C28 C29 5.0(3) . . . . ?
O1 C10 C11 O2 65.9(3) . . . . ?
O2 C12 C13 O3 -72.3(3) . . . . ?
O3 C14 C15 N1 -157.2(2) . . . . ?
N1 C1 C2 N2 36.3(3) . . . . ?
N1 C1 C2 C3 -145.6(3) . . . . ?
N1 C16 C17 N4 -33.7(3) . . . . ?
N1 C16 C17 C18 147.7(3) . . . . ?
N2 C2 C3 C4 1.1(4) . . . . ?
N2 C6 C7 N3 -23.4(4) . . . . ?
N3 C8 C9 O1 64.9(3) . . . . ?
N3 C23 C24 N5 -29.2(3) . . . . ?
N3 C23 C24 C25 150.1(3) . . . . ?
N4 C17 C18 C19 -1.3(4) . . . . ?
N4 C21 C22 O4 3.2(3) . . . . ?
N4 C21 C22 O5 -177.3(2) . . . . ?
N5 C24 C25 C26 0.3(5) . . . . ?
N5 C28 C29 O6 -4.5(4) . . . . ?
N5 C28 C29 O7 174.9(3) . . . . ?
C1 N1 C15 C14 66.5(3) . . . . ?
C1 N1 C16 C17 157.5(2) . . . . ?
C1 C2 C3 C4 -176.9(3) . . . . ?
C2 N2 C6 C5 0.0(4) . . . . ?
C2 N2 C6 C7 -176.4(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 N2 -0.7(4) . . . . ?
C4 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 N3 160.1(3) . . . . ?
C6 N2 C2 C1 177.8(2) . . . . ?
C6 N2 C2 C3 -0.2(4) . . . . ?
C7 N3 C8 C9 75.7(3) . . . . ?
C7 N3 C23 C24 -71.5(3) . . . . ?
C8 N3 C7 C6 -95.2(3) . . . . ?
C8 N3 C23 C24 167.5(2) . . . . ?
C9 O1 C10 C11 78.3(3) . . . . ?
C10 O1 C9 C8 93.5(3) . . . . ?
C11 O2 C12 C13 173.2(2) . . . . ?
C12 O2 C11 C10 -156.5(2) . . . . ?
C13 O3 C14 C15 -87.8(3) . . . . ?
C14 O3 C13 C12 99.4(3) . . . . ?
C15 N1 C1 C2 71.8(3) . . . . ?
C15 N1 C16 C17 -74.2(3) . . . . ?
C16 N1 C1 C2 -160.7(2) . . . . ?
C16 N1 C15 C14 -61.6(3) . . . . ?
C16 C17 C18 C19 177.3(3) . . . . ?
C17 N4 C21 C20 -0.5(4) . . . . ?
C17 N4 C21 C22 179.6(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 N4 -0.7(4) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C20 C21 C22 O4 -176.7(3) . . . . ?
C20 C21 C22 O5 2.8(4) . . . . ?
C21 N4 C17 C16 -177.2(2) . . . . ?
C21 N4 C17 C18 1.5(4) . . . . ?
C23 N3 C7 C6 144.3(2) . . . . ?
C23 N3 C8 C9 -164.1(2) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C24 N5 C28 C27 1.2(4) . . . . ?
C24 N5 C28 C29 -178.0(2) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 N5 -0.1(4) . . . . ?
C26 C27 C28 C29 179.1(3) . . . . ?
C27 C28 C29 O6 176.3(3) . . . . ?
C27 C28 C29 O7 -4.3(4) . . . . ?
C28 N5 C24 C23 178.0(2) . . . . ?
C28 N5 C24 C25 -1.3(4) . . . . ?
C2S N1S C1S O1S -4.8(6) . . . . ?
C3S N1S C1S O1S -173.7(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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.840
