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

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

data_DMQA_2
_database_code_depnum_ccdc_archive 'CCDC 2542615'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C27 H29 N2 O2'
_chemical_formula_sum            'C27 H29 F6 N2 O2 P'
_chemical_formula_weight         558.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H29 F6 N2 O2 P1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.6335(2)
_cell_length_b                   14.1547(2)
_cell_length_c                   20.4989(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.7470(10)
_cell_angle_gamma                90
_cell_volume                     5098.91(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19148
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      67.7180
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0487
1 0 0 0.0487
1 -1 1 0.2370
0 -1 -1 0.2902
0 1 1 0.2902
-1 0 -2 0.3181
1 0 2 0.2221
-1 1 -1 0.3752

_exptl_crystal_size_max          0.873
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9984 -0.0007 -0.0017 -0.0251 0.0524 -0.0655
0.9984 0.0007 0.0017 0.0251 -0.0524 0.0655
0.9981 -1.0001 1.0010 -0.0694 -0.0069 0.1465
0.0033 -0.9993 -1.0035 -0.1129 -0.0667 -0.0184
-0.0033 0.9993 1.0035 0.1129 0.0667 0.0184
-0.9949 0.0008 -2.0045 -0.0435 -0.0598 -0.1649
0.9949 -0.0008 2.0045 0.0435 0.0598 0.1649
-0.9981 1.0001 -1.0010 0.0694 0.0069 -0.1465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42476
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.717
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00   1.00   1.00    1.00    --  -35.90 -57.00  30.00  120
  2  ω   -123.00 -85.00   1.00    1.00    --  -35.90 -99.00 150.00   38
  3  ω    -25.00   2.00   1.00    1.00    --   35.90 -57.00-120.00   27
  4  ω     73.00 129.00   1.00    1.00    --   35.90 178.00  30.00   56
  5  ω    100.00 132.00   1.00    4.00    --  100.00 111.00 -30.00   32
  6  ω    104.00 175.00   1.00    4.00    --  100.00 111.00  60.00   71
  7  ω    102.00 162.00   1.00    4.00    --  100.00  61.00 -60.00   60
  8  ω    117.00 143.00   1.00    4.00    --  100.00 178.00 150.00   26
  9  ω    101.00 178.00   1.00    4.00    --  100.00 111.00-150.00   77
 10  ω    108.00 165.00   1.00    4.00    --  100.00  30.00  60.00   57
 11  ω     19.00  95.00   1.00    4.00    --  100.00 -64.00-168.00   76
 12  ω     32.00 112.00   1.00    4.00    --  100.00-111.00-180.00   80
 13  ω     40.00  65.00   1.00    4.00    --  100.00-111.00 120.00   25
 14  ω     61.00  90.00   1.00    4.00    --  100.00  30.00  60.00   29
 15  ω     59.00 107.00   1.00    4.00    --  100.00 -94.00 -30.00   48
 16  ω     86.00 126.00   1.00    4.00    --  100.00 -45.00 -60.00   40
 17  ω     46.00  73.00   1.00    4.00    --  100.00 -45.00 -60.00   27
 18  ω    -61.00 -13.00   1.00    1.00    --  -35.90 -77.00 -30.00   48
 19  ω    -41.00  -4.00   1.00    1.00    --  -35.90 -77.00  30.00   37
 20  ω    -60.00  -6.00   1.00    1.00    --  -35.90 -38.00-120.00   54
 21  ω   -125.00 -86.00   1.00    1.00    --  -35.90 -99.00-120.00   39
 22  ω   -127.00 -91.00   1.00    1.00    --  -35.90 -77.00 -30.00   36
 23  ω   -117.00 -68.00   1.00    1.00    --  -35.90 -38.00-120.00   49
 24  ω    -37.00   1.00   1.00    1.00    --  -35.90 -64.00-168.00   38
 25  ω   -106.00   2.00   1.00    1.00    --  -35.90 -77.00 150.00  108
 26  ω   -126.00 -94.00   1.00    1.00    --  -35.90 -77.00  30.00   32
 27  ω   -105.00 -48.00   1.00    1.00    --  -35.90 -64.00-168.00   57
 28  ω    103.00 130.00   1.00    1.00    --   35.90 178.00  90.00   27
 29  ω     57.00  98.00   1.00    1.00    --   35.90 178.00  90.00   41
 30  ω     57.00 110.00   1.00    1.00    --   35.90 178.00-180.00   53
 31  ω     61.00 111.00   1.00    1.00    --   35.90 178.00 -90.00   50
 32  ω    109.00 152.00   1.00    4.00    --  100.00  77.00   0.00   43
 33  ω     61.00  96.00   1.00    4.00    --  100.00  77.00   0.00   35
 34  ω     63.00  94.00   1.00    4.00    --  100.00  64.00 -32.00   31
 35  ω     61.00  87.00   1.00    4.00    --  100.00  77.00 -60.00   26
 36  ω     61.00  87.00   1.00    4.00    --  100.00  77.00-120.00   26
 37  ω     97.00 154.00   1.00    4.00    --  100.00  61.00-150.00   57
 38  ω     64.00 113.00   1.00    4.00    --  100.00  61.00 120.00   49
 39  ω     64.00  99.00   1.00    4.00    --  100.00  61.00   0.00   35
 40  ω     86.00 149.00   1.00    4.00    --  100.00 178.00-150.00   63
 41  ω    133.00 159.00   1.00    4.00    --  100.00  77.00-120.00   26
 42  ω     64.00 177.00   1.00    4.00    --  100.00  61.00 -90.00  113
 43  ω    124.00 159.00   1.00    4.00    --  100.00  77.00 -60.00   35
 44  ω     61.00  93.00   1.00    4.00    --  100.00  77.00 -30.00   32
 45  ω     61.00  92.00   1.00    4.00    --  100.00  77.00-150.00   31
 46  ω     61.00 113.00   1.00    4.00    --  100.00  77.00  30.00   52
 47  ω    127.00 178.00   1.00    4.00    --  100.00  77.00  30.00   51
 48  ω     65.00  92.00   1.00    4.00    --  100.00  61.00-150.00   27
 49  ω     64.00 103.00   1.00    4.00    --  100.00  61.00 -60.00   39
 50  ω     61.00  87.00   1.00    4.00    --  100.00  77.00  60.00   26
 51  ω     61.00 111.00   1.00    4.00    --  100.00  77.00-180.00   50
 52  ω    127.00 164.00   1.00    4.00    --  100.00  61.00  60.00   37
 53  ω    115.00 177.00   1.00    4.00    --  100.00  77.00 150.00   62
 54  ω     61.00  87.00   1.00    4.00    --  100.00  77.00 150.00   26
 55  ω    140.00 168.00   1.00    4.00    --  100.00  61.00  90.00   28
 56  ω     98.00 124.00   1.00    4.00    --  100.00  77.00 120.00   26
 57  ω     61.00  87.00   1.00    4.00    --  100.00  77.00 120.00   26
 58  ω     64.00 113.00   1.00    4.00    --  100.00  61.00  90.00   49
 59  ω     65.00 110.00   1.00    4.00    --  100.00  61.00  30.00   45
 60  ω     64.00 118.00   1.00    4.00    --  100.00  61.00  60.00   54
 61  ω     92.00 139.00   1.00    4.00    --  100.00 -77.00  60.00   47
 62  ω     47.00  73.00   1.00    4.00    --  100.00 -77.00  60.00   26
 63  ω     66.00 141.00   1.00    4.00    --  100.00  61.00 150.00   75
 64  ω    153.00 178.00   1.00    4.00    --  100.00  77.00  90.00   25
 65  ω     64.00 130.00   1.00    4.00    --  100.00  61.00-120.00   66
 66  ω     61.00 132.00   1.00    4.00    --  100.00  77.00  90.00   71
 67  ω     61.00  87.00   1.00    4.00    --  100.00  77.00 -90.00   26
 68  ω    105.00 163.00   1.00    4.00    --  100.00  64.00 -32.00   58
 69  ω    132.00 177.00   1.00    4.00    --  100.00  61.00 120.00   45
 70  ω     16.00  59.00   1.00    4.00    --  100.00-111.00 -90.00   43
 71  ω     79.00 113.00   1.00    4.00    --  100.00-111.00 -90.00   34
 72  ω    118.00 165.00   1.00    4.00    --  100.00  61.00-180.00   47
 73  ω     64.00 107.00   1.00    4.00    --  100.00  61.00-180.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0250362000
_diffrn_orient_matrix_UB_12      0.1037214000
_diffrn_orient_matrix_UB_13      0.0093349000
_diffrn_orient_matrix_UB_21      -0.0525813000
_diffrn_orient_matrix_UB_22      0.0104480000
_diffrn_orient_matrix_UB_23      0.0559345000
_diffrn_orient_matrix_UB_31      0.0655373000
_diffrn_orient_matrix_UB_32      -0.0312918000
_diffrn_orient_matrix_UB_33      0.0496995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4074
_reflns_number_total             4590
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+3.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          
;
4 fluorine of the PF6 anion are disordered over two positions each. No restraints were used.

;
_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. Others
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C10(H10), C11(H11), C19(H19), C20(H20), C21(H21),
 C25(H25)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C)
;
_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 0.59213(3) 0.45344(3) 0.18955(2) 0.05193(16) Uani 1 1 d . . . . .
F1 F 0.66193(9) 0.45899(10) 0.14504(6) 0.0842(4) Uani 1 1 d . . . . .
F2 F 0.52432(8) 0.44808(12) 0.23549(7) 0.0919(5) Uani 1 1 d . . . . .
F3 F 0.5556(3) 0.5390(3) 0.15668(19) 0.103(2) Uani 0.548(8) 1 d . . P A 2
F4 F 0.6378(3) 0.5123(4) 0.2435(2) 0.099(2) Uani 0.548(8) 1 d . . P A 2
F5 F 0.6363(2) 0.3605(3) 0.22106(17) 0.0857(13) Uani 0.548(8) 1 d . . P A 2
F6 F 0.55268(18) 0.3856(3) 0.1360(2) 0.0896(17) Uani 0.548(8) 1 d . . P A 2
F7 F 0.5971(3) 0.5678(3) 0.1915(4) 0.105(2) Uani 0.452(8) 1 d . . P A 3
F8 F 0.6448(3) 0.4543(7) 0.2530(2) 0.115(3) Uani 0.452(8) 1 d . . P A 3
F9 F 0.5807(5) 0.3482(2) 0.1885(4) 0.130(4) Uani 0.452(8) 1 d . . P A 3
F10 F 0.5341(3) 0.4629(7) 0.1267(2) 0.138(4) Uani 0.452(8) 1 d . . P A 3
O8 O 0.19052(7) 0.16154(9) 0.30786(6) 0.0579(3) Uani 1 1 d . . . . .
O17 O 0.34031(7) 0.52479(9) 0.32444(6) 0.0522(3) Uani 1 1 d . . . . .
N4 N 0.38247(7) 0.25052(9) 0.47280(6) 0.0400(3) Uani 1 1 d . . . . .
N23 N 0.38844(8) 0.57067(10) 0.55302(7) 0.0471(3) Uani 1 1 d . . . . .
C1 C 0.48217(10) 0.35581(14) 0.61977(8) 0.0509(4) Uani 1 1 d . . . . .
H1 H 0.514784 0.336791 0.656634 0.061 Uiso 1 1 calc R . . . .
C2 C 0.45770(9) 0.28832(13) 0.57435(8) 0.0461(4) Uani 1 1 d . . . . .
H2 H 0.472759 0.224255 0.580363 0.055 Uiso 1 1 calc R . . . .
C3 C 0.41035(8) 0.31525(11) 0.51920(7) 0.0402(3) Uani 1 1 d . . . . .
C5 C 0.32567(8) 0.27546(11) 0.42483(7) 0.0395(3) Uani 1 1 d . . . . .
C6 C 0.28596(9) 0.20680(12) 0.38648(8) 0.0443(4) Uani 1 1 d . . . . .
H6 H 0.299842 0.142146 0.391089 0.053 Uiso 1 1 calc R . . . .
C7 C 0.22632(9) 0.23319(12) 0.34175(8) 0.0450(4) Uani 1 1 d . . . . .
C9 C 0.12647(11) 0.18517(16) 0.26262(10) 0.0614(5) Uani 1 1 d . . . . .
H9A H 0.142325 0.230957 0.230563 0.092 Uiso 1 1 calc GR . . . .
H9B H 0.086047 0.212716 0.286627 0.092 Uiso 1 1 calc GR . . . .
H9C H 0.107461 0.127920 0.239888 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.20420(9) 0.32783(12) 0.33437(8) 0.0454(4) Uani 1 1 d . . . . .
H10 H 0.161867 0.344766 0.305018 0.055 Uiso 1 1 calc R . . . .
C11 C 0.24415(9) 0.39509(12) 0.36980(8) 0.0430(4) Uani 1 1 d . . . . .
H11 H 0.229341 0.459333 0.364405 0.052 Uiso 1 1 calc R . . . .
C12 C 0.30739(8) 0.37257(11) 0.41467(7) 0.0387(3) Uani 1 1 d . . . . .
C13 C 0.34843(8) 0.44290(11) 0.45262(8) 0.0397(3) Uani 1 1 d . . . . .
C14 C 0.39171(8) 0.41292(11) 0.50977(7) 0.0393(3) Uani 1 1 d . . . . .
C15 C 0.34603(9) 0.54320(11) 0.43926(8) 0.0434(4) Uani 1 1 d . . . . .
C16 C 0.33342(9) 0.58422(12) 0.37534(9) 0.0481(4) Uani 1 1 d . . . . .
C18 C 0.32716(15) 0.56262(17) 0.25926(10) 0.0737(6) Uani 1 1 d . . . . .
H18A H 0.327848 0.511164 0.227328 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.367175 0.608329 0.251496 0.111 Uiso 1 1 calc GR . . . .
H18C H 0.277512 0.594110 0.254605 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.32104(11) 0.67995(14) 0.36840(10) 0.0582(5) Uani 1 1 d . . . . .
H19 H 0.309344 0.706321 0.326146 0.070 Uiso 1 1 calc R . . . .
C20 C 0.32570(11) 0.73762(13) 0.42316(11) 0.0631(5) Uani 1 1 d . . . . .
H20 H 0.314109 0.802888 0.418086 0.076 Uiso 1 1 calc R . . . .
C21 C 0.34651(11) 0.70317(13) 0.48426(10) 0.0580(5) Uani 1 1 d . . . . .
H21 H 0.351613 0.744685 0.520775 0.070 Uiso 1 1 calc R . . . .
C22 C 0.36038(9) 0.60567(12) 0.49289(9) 0.0479(4) Uani 1 1 d . . . . .
C24 C 0.41583(9) 0.47915(12) 0.55960(8) 0.0437(4) Uani 1 1 d . . . . .
C25 C 0.46158(10) 0.44965(13) 0.61426(8) 0.0501(4) Uani 1 1 d . . . . .
H25 H 0.478454 0.493538 0.647398 0.060 Uiso 1 1 calc R . . . .
C26 C 0.40886(9) 0.15132(12) 0.47851(9) 0.0460(4) Uani 1 1 d . . . . .
H26A H 0.463182 0.150598 0.495157 0.055 Uiso 1 1 calc R . . . .
H26B H 0.404752 0.122067 0.434488 0.055 Uiso 1 1 calc R . . . .
C27 C 0.36348(10) 0.09251(13) 0.52392(10) 0.0549(4) Uani 1 1 d . . . . .
H27A H 0.368447 0.120757 0.568245 0.066 Uiso 1 1 calc R . . . .
H27B H 0.308993 0.093970 0.507808 0.066 Uiso 1 1 calc R . . . .
C28 C 0.39031(16) -0.00895(15) 0.52802(11) 0.0752(6) Uani 1 1 d . . . . .
H28A H 0.389659 -0.035523 0.483833 0.113 Uiso 1 1 calc GR . . . .
H28B H 0.356436 -0.045782 0.553811 0.113 Uiso 1 1 calc GR . . . .
H28C H 0.442239 -0.011297 0.549084 0.113 Uiso 1 1 calc GR . . . .
C29 C 0.39386(11) 0.63336(13) 0.61072(9) 0.0549(4) Uani 1 1 d . . . . .
H29A H 0.391832 0.594410 0.650648 0.066 Uiso 1 1 calc R . . . .
H29B H 0.349247 0.676076 0.607977 0.066 Uiso 1 1 calc R . . . .
C30 C 0.46629(12) 0.69285(15) 0.61712(10) 0.0630(5) Uani 1 1 d . . . . .
H30A H 0.510451 0.652053 0.630549 0.076 Uiso 1 1 calc R . . . .
H30B H 0.474792 0.721338 0.574221 0.076 Uiso 1 1 calc R . . . .
C31 C 0.45967(16) 0.77027(15) 0.66742(12) 0.0779(7) Uani 1 1 d . . . . .
H31A H 0.418478 0.813489 0.652330 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.507710 0.805272 0.673206 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.448551 0.742108 0.709250 0.117 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.5935(14) . ?
P1 F2 1.5839(14) . ?
P1 F3 1.504(3) . ?
P1 F4 1.555(3) . ?
P1 F5 1.634(3) . ?
P1 F6 1.577(2) . ?
P1 F7 1.621(4) . ?
P1 F8 1.534(5) . ?
P1 F9 1.504(3) . ?
P1 F10 1.583(4) . ?
O8 C7 1.355(2) . ?
O8 C9 1.440(2) . ?
O17 C16 1.354(2) . ?
O17 C18 1.440(2) . ?
N4 C3 1.381(2) . ?
N4 C5 1.390(2) . ?
N4 C26 1.481(2) . ?
N23 C22 1.382(2) . ?
N23 C24 1.385(2) . ?
N23 C29 1.475(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
C1 C25 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(2) . ?
C3 C14 1.431(2) . ?
C5 C6 1.401(2) . ?
C5 C12 1.423(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 C10 1.400(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.358(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(2) . ?
C12 C13 1.424(2) . ?
C13 C14 1.410(2) . ?
C13 C15 1.446(2) . ?
C14 C24 1.425(2) . ?
C15 C16 1.434(2) . ?
C15 C22 1.417(2) . ?
C16 C19 1.378(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(3) . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
F1 P1 F5 84.30(14) . . ?
F1 P1 F7 85.53(17) . . ?
F2 P1 F1 178.46(8) . . ?
F2 P1 F5 94.86(14) . . ?
F2 P1 F7 94.32(17) . . ?
F3 P1 F1 91.54(17) . . ?
F3 P1 F2 89.31(17) . . ?
F3 P1 F4 93.7(3) . . ?
F3 P1 F5 175.77(17) . . ?
F3 P1 F6 91.7(3) . . ?
F4 P1 F1 90.14(16) . . ?
F4 P1 F2 88.53(16) . . ?
F4 P1 F5 87.0(2) . . ?
F4 P1 F6 173.9(3) . . ?
F6 P1 F1 87.03(14) . . ?
F6 P1 F2 94.23(14) . . ?
F6 P1 F5 87.3(2) . . ?
F8 P1 F1 92.4(2) . . ?
F8 P1 F2 86.0(2) . . ?
F8 P1 F7 86.7(3) . . ?
F8 P1 F10 173.8(4) . . ?
F9 P1 F1 98.63(19) . . ?
F9 P1 F2 81.58(19) . . ?
F9 P1 F7 175.3(3) . . ?
F9 P1 F8 95.3(4) . . ?
F9 P1 F10 89.7(4) . . ?
F10 P1 F1 90.4(2) . . ?
F10 P1 F2 91.1(2) . . ?
F10 P1 F7 88.0(4) . . ?
C7 O8 C9 117.61(15) . . ?
C16 O17 C18 117.79(16) . . ?
C3 N4 C5 120.89(13) . . ?
C3 N4 C26 118.87(13) . . ?
C5 N4 C26 120.00(13) . . ?
C22 N23 C24 121.22(14) . . ?
C22 N23 C29 119.62(15) . . ?
C24 N23 C29 119.05(15) . . ?
C2 C1 H1 118.4 . . ?
C2 C1 C25 123.15(16) . . ?
C25 C1 H1 118.4 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.25(16) . . ?
C3 C2 H2 120.4 . . ?
N4 C3 C2 121.96(15) . . ?
N4 C3 C14 118.89(14) . . ?
C2 C3 C14 119.13(15) . . ?
N4 C5 C6 121.23(14) . . ?
N4 C5 C12 119.34(14) . . ?
C6 C5 C12 119.43(15) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.02(15) . . ?
C7 C6 H6 120.0 . . ?
O8 C7 C6 115.63(15) . . ?
O8 C7 C10 123.15(15) . . ?
C6 C7 C10 121.20(15) . . ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
O8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10 120.5 . . ?
C11 C10 C7 119.04(15) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.20(15) . . ?
C12 C11 H11 118.9 . . ?
C5 C12 C13 119.78(14) . . ?
C11 C12 C5 117.85(14) . . ?
C11 C12 C13 122.19(14) . . ?
C12 C13 C15 125.28(15) . . ?
C14 C13 C12 117.35(14) . . ?
C14 C13 C15 117.28(15) . . ?
C13 C14 C3 120.39(14) . . ?
C13 C14 C24 120.44(15) . . ?
C24 C14 C3 119.15(14) . . ?
C16 C15 C13 124.79(15) . . ?
C22 C15 C13 117.73(15) . . ?
C22 C15 C16 117.42(15) . . ?
O17 C16 C15 115.84(15) . . ?
O17 C16 C19 123.71(17) . . ?
C19 C16 C15 120.26(17) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19 120.1 . . ?
C16 C19 C20 119.85(18) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.75(18) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.68(19) . . ?
C22 C21 H21 120.2 . . ?
N23 C22 C15 119.74(15) . . ?
N23 C22 C21 120.56(17) . . ?
C21 C22 C15 119.70(17) . . ?
N23 C24 C14 117.67(15) . . ?
N23 C24 C25 122.28(16) . . ?
C25 C24 C14 119.94(16) . . ?
C1 C25 C24 119.13(16) . . ?
C1 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N4 C26 H26A 109.0 . . ?
N4 C26 H26B 109.0 . . ?
N4 C26 C27 112.87(13) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.03(16) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
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 . . ?
N23 C29 H29A 108.9 . . ?
N23 C29 H29B 108.9 . . ?
N23 C29 C30 113.51(14) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.26(17) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
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 . . ?

_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_DMQA_3
_database_code_depnum_ccdc_archive 'CCDC 2542616'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_audit_creation_date             2026-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, C27 H29 N2 O2, 0.25(H2 O)'
_chemical_formula_sum            'C27 H29.50 B F4 N2 O2.25'
_chemical_formula_weight         504.83
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H29.5 B1 F4 N2 O2.25'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   23.5293(5)
_cell_length_b                   13.6598(3)
_cell_length_c                   15.2276(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.633(2)
_cell_angle_gamma                90
_cell_volume                     4825.26(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22765
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.0560
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2116
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -1 0.0593
-2 1 1 0.0593
2 -1 0 0.0080
-2 1 0 0.0113
-1 -1 0 0.0168
1 1 0 0.0010

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9998 0.9996 -1.0005 -0.0910 -0.0748 -0.1498
-2.0004 0.9998 1.0006 0.0340 0.1833 -0.0394
2.0004 -0.9997 -0.0012 0.0646 -0.1602 0.0230
-2.0004 0.9997 0.0012 -0.0646 0.1602 -0.0230
-0.9997 -0.9997 0.0006 0.0105 -0.0013 0.1304
0.9997 0.9997 -0.0006 -0.0105 0.0013 -0.1304

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86343
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.163
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(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 1.000
_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      9.00  35.00   0.50   30.00    --    8.00  30.00  41.88   52
  2  ω      9.00  34.00   0.50   30.00    --    8.00  30.00  18.27   50
  3  ω    -44.00 -19.00   0.50   30.00    --  -24.00 -27.00 174.86   50
  4  ω    -44.00 -19.00   0.50   30.00    --  -24.00 -27.00-134.73   50
  5  ω    -48.00 -23.00   0.50   30.00    --  -28.00 -26.00-159.07   50
  6  ω    -51.00 -26.00   0.50   30.00    --  -36.00 -25.00 172.27   50
  7  ω    -56.00 -31.00   0.50   30.00    --  -44.00 -24.00-136.94   50
  8  ω    -53.00 -28.00   0.50   30.00    --  -44.00 -24.00 -99.48   50
  9  ω    -62.00 -37.00   0.50   30.00    --  -52.00 -23.00-108.92   50
 10  ω    -85.00 -35.00   0.50   30.00    --  -57.28 125.00-120.00  100
 11  ω    -86.00 -35.00   0.50   30.00    --  -57.28 125.00 150.00  102
 12  ω     34.00  60.00   0.50   30.00    --   60.24  15.00-150.00   52
 13  ω     79.00 107.00   0.50   30.00    --   60.24  15.00-150.00   56
 14  ω     54.00  91.00   0.50   30.00    --   60.24-125.00  90.00   74
 15  ω     23.00  48.00   0.50   30.00    --   60.24 -94.00 -60.00   50
 16  ω    -48.00 -20.00   0.50   30.00    --  -64.00  44.00  82.40   56
 17  ω    -55.00 -28.00   0.50   30.00    --  -64.50  57.00 128.91   54
 18  ω    -48.00 -18.00   0.50   30.00    --  -64.50  45.00-174.94   60
 19  ω    -71.00 -46.00   0.50   30.00    --  -64.50 -22.00-142.23   50
 20  ω    -48.00 -23.00   0.50   30.00    --  -64.50  64.00 147.50   50
 21  ω    -58.00 -23.00   0.50   30.00    --  -64.50  67.00  42.06   70
 22  ω    -48.00 -23.00   0.50   30.00    --  -64.50  44.00 115.02   50
 23  ω    -45.00 -17.00   0.50   30.00    --  -64.50  45.00 119.39   56
 24  ω    -52.00 -23.00   0.50   30.00    --  -64.50  61.00-103.96   58
 25  ω   -108.00 -34.00   0.50   30.00    --  -64.50 -20.00 153.74  148
 26  ω    -50.00 -18.00   0.50   30.00    --  -64.50  45.00 157.68   64
 27  ω    -48.00 -22.00   0.50   30.00    --  -64.50  55.00  83.92   52
 28  ω     43.00  69.00   0.50   30.00    --   67.50  21.00  18.22   52
 29  ω     74.00 117.00   0.50   30.00    --   67.50  21.00  18.22   86
 30  ω     64.00  90.00   0.50   30.00    --   67.50  21.00 -26.44   52
 31  ω     58.00  84.00   0.50   30.00    --   74.77 -94.00-180.00   52
 32  ω     58.00  83.00   0.50   30.00    --   74.77 -94.00  90.00   50
 33  ω     36.00  62.00   0.50   30.00    --   74.77 -94.00 -30.00   52
 34  ω     52.00  96.00   0.50   30.00    --   76.00  21.00 -38.30   88
 35  ω     52.00  85.00   0.50   30.00    --   79.86 -94.00  30.00   66
 36  ω     35.00  64.00   0.50   30.00    --   79.86-125.00-150.00   58
 37  ω     38.00  73.00   0.50   30.00    --   79.86-125.00 -30.00   70
 38  ω     62.00  87.00   0.50   30.00    --   79.86 -94.00  90.00   50
 39  ω     52.00  94.00   0.50   30.00    --   79.86-125.00 -60.00   84
 40  ω     36.00  94.00   0.50   30.00    --   79.86-125.00 -90.00  116
 41  ω     41.00  73.00   0.50   30.00    --   79.86-125.00 120.00   64
 42  ω     40.00  89.00   0.50   30.00    --   79.86 -94.00  60.00   98
 43  ω     37.00  62.00   0.50   30.00    --   79.86-125.00   0.00   50
 44  ω     35.00  68.00   0.50   30.00    --   79.86-125.00-180.00   66
 45  ω     40.00  86.00   0.50   30.00    --   79.86 -94.00 150.00   92
 46  ω     47.00 101.00   0.50   30.00    --   79.86  15.00-120.00  108
 47  ω     62.00  87.00   0.50   30.00    --   79.86 -94.00-180.00   50
 48  ω     44.00  70.00   0.50   30.00    --   79.86 -94.00 -30.00   52
 49  ω     82.00 111.00   0.50   30.00    --   79.86-125.00   0.00   58
 50  ω     76.00 101.00   0.50   30.00    --   79.86-125.00  60.00   50
 51  ω     35.00  60.00   0.50   30.00    --   79.86-125.00  60.00   50
 52  ω     48.00  76.00   0.50   30.00    --   79.86 -94.00 120.00   56
 53  ω     86.00 111.00   0.50   30.00    --   79.86-125.00 150.00   50
 54  ω     36.00  66.00   0.50   30.00    --   79.86-125.00 150.00   60
 55  ω     37.00 101.00   0.50   30.00    --   79.86-125.00-120.00  128
 56  ω     51.00 123.00   0.50   30.00    --   80.00  20.00  79.03  144
 57  ω     50.00  76.00   0.50   30.00    --   80.00  20.00 142.28   52
 58  ω     58.00 126.00   0.50   30.00    --   83.50   3.00 -18.57  136
 59  ω     53.00  79.00   0.50   30.00    --   83.50  19.00 -35.21   52
 60  ω     82.00 107.00   0.50   30.00    --   83.50   4.00  93.67   50
 61  ω     61.00  87.00   0.50   30.00    --   83.50  20.00  51.24   52
 62  ω     70.00 122.00   0.50   30.00    --   83.50   4.00  35.23  104
 63  ω     49.00  74.00   0.50   30.00    --   83.50  18.00 -78.12   50
 64  ω     63.00 105.00   0.50   30.00    --   83.50  22.00 -21.62   84
 65  ω     63.00  92.00   0.50   30.00    --   83.50  22.00  16.58   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180938000
_diffrn_orient_matrix_UB_12      -0.0285245000
_diffrn_orient_matrix_UB_13      0.0986109000
_diffrn_orient_matrix_UB_21      -0.0529556000
_diffrn_orient_matrix_UB_22      0.0542602000
_diffrn_orient_matrix_UB_23      0.0231257000
_diffrn_orient_matrix_UB_31      -0.0358259000
_diffrn_orient_matrix_UB_32      -0.0946252000
_diffrn_orient_matrix_UB_33      -0.0164368000
_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         0.704
_reflns_Friedel_fraction_full    0.749
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                11957
_reflns_number_total             16821
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.132a 64-bit (release 04-12-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 3710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         16821
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.6316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
4 macrocycles and one water  per asymmetric unit. 
Non centrosymmetric space group but symmetry element of the second kind.
;
_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, All O(H,H) groups
2. Restrained distances
 O3-H3B = O3-H3A
 0.87 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9C(H9CA,H9CB), C29C(H29E,H29F), C8C(H8CA,H8CB), C30(H30G,H30H), C8(H8A,H8B),
 C29(H29G,H29H), C29D(H29A,H29B), C8D(H8DA,H8DB), C9D(H9DA,H9DB), C9(H9A,H9B),
 C30D(H30A,H30B), C30C(H30E,H30F), C29B(H29C,H29D), C8B(H8BA,H8BB), C30B(H30C,
 H30D), C9B(H9BA,H9BB)
3.b Aromatic/amide H refined with riding coordinates:
 C2C(H2C), C22(H22), C6B(H6B), C2D(H2D), C16C(H16C), C6D(H6D), C21B(H21B),
 C17D(H17D), C1D(H1D), C6(H6), C21C(H21C), C1B(H1B), C21D(H21D), C6C(H6C),
 C1C(H1C), C21(H21), C22C(H22C), C17C(H17C), C22D(H22D), C17(H17), C26(H26),
 C16(H16), C26D(H26D), C12(H12), C26B(H26B), C22B(H22B), C16B(H16B), C12B(H12B),
  C2(H2), C17B(H17B), C26C(H26C), C2B(H2B), C12C(H12C), C16D(H16D), C12D(H12D),
 C1(H1)
3.c Idealised Me refined as rotating group:
 C10D(H10A,H10B,H10C), C25(H25J,H25K,H25L), C31D(H31A,H31B,H31C), C15D(H15A,
 H15B,H15C), C15(H15J,H15K,H15L), C25D(H25A,H25B,H25C), C25B(H25D,H25E,H25F),
 C10B(H10D,H10E,H10F), C15C(H15G,H15H,H15I), C31(H31J,H31K,H31L), C25C(H25G,
 H25H,H25I), C31C(H31G,H31H,H31I), C10(H10J,H10K,H10L), C10C(H10G,H10H,H10I),
 C15B(H15D,H15E,H15F), C31B(H31D,H31E,H31F)
;
_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
F15 F 0.75949(14) 0.2054(2) 0.3551(2) 0.0643(10) Uani 1 1 d . . . . .
O14D O 1.11267(14) 0.1636(2) 0.5006(2) 0.0417(8) Uani 1 1 d . . . . .
O24D O 1.05588(15) 0.8773(2) 0.4885(2) 0.0408(8) Uani 1 1 d . . . . .
O24B O 1.17684(15) 0.2770(3) 0.7553(2) 0.0452(9) Uani 1 1 d . . . . .
O14C O 0.46843(17) 0.5740(3) 0.3261(3) 0.0514(10) Uani 1 1 d . . . . .
O14 O 0.29937(14) 1.2289(2) 0.5905(2) 0.0435(9) Uani 1 1 d . . . . .
F17 F 0.99327(16) 1.0108(2) 0.7114(2) 0.0631(9) Uani 1 1 d . . . . .
F19 F 0.96868(17) 0.9413(3) 0.8310(2) 0.0739(11) Uani 1 1 d . . . . .
O24 O 0.69465(14) 1.0008(3) 0.5478(3) 0.0462(9) Uani 1 1 d . . . . .
O24C O 0.17284(14) 1.0792(2) 0.3413(2) 0.0436(8) Uani 1 1 d . . . . .
F14 F 0.66988(16) 0.1702(3) 0.2852(3) 0.0771(11) Uani 1 1 d . . . . .
N7C N 0.50608(17) 0.9162(3) 0.2760(3) 0.0345(9) Uani 1 1 d . . . . .
F20 F 1.01293(16) 0.8508(2) 0.7388(3) 0.0682(10) Uani 1 1 d . . . . .
N28 N 0.54279(17) 0.7846(3) 0.5826(3) 0.0355(9) Uani 1 1 d . . . . .
N28B N 1.02601(17) 0.5112(3) 0.7780(2) 0.0328(9) Uani 1 1 d . . . . .
N28D N 0.90232(17) 0.6527(3) 0.5270(3) 0.0320(9) Uani 1 1 d . . . . .
N28C N 0.36902(17) 1.1597(3) 0.3429(3) 0.0344(9) Uani 1 1 d . . . . .
O14B O 0.77208(18) 0.0769(3) 0.7183(3) 0.0617(12) Uani 1 1 d . . . . .
F18 F 0.92175(17) 0.9003(3) 0.6947(3) 0.0868(13) Uani 1 1 d . . . . .
N7D N 0.92744(15) 0.3066(3) 0.4744(2) 0.0285(8) Uani 1 1 d . . . . .
F4 F 0.20090(19) 0.5165(3) 0.6027(3) 0.0898(13) Uani 1 1 d . . . . .
F7 F 0.54379(18) 0.4583(3) 0.5773(3) 0.0864(13) Uani 1 1 d . . . . .
F10 F 0.5303(2) 0.2986(3) 0.5944(3) 0.0901(13) Uani 1 1 d . . . . .
N7B N 0.82535(17) 0.4114(3) 0.7232(3) 0.0369(9) Uani 1 1 d . . . . .
F5 F 0.27785(17) 0.5388(3) 0.5372(4) 0.1138(19) Uani 1 1 d . . . . .
F2 F 0.2128(2) 0.6526(3) 0.5173(4) 0.1096(17) Uani 1 1 d . . . . .
N7 N 0.34486(17) 0.8960(3) 0.5489(3) 0.0363(9) Uani 1 1 d . . . . .
C27B C 1.0441(2) 0.4170(3) 0.7641(3) 0.0320(10) Uani 1 1 d . . . . .
F12 F 0.72330(18) 0.2791(4) 0.2263(3) 0.0964(15) Uani 1 1 d . . . . .
C4D C 0.91550(19) 0.4795(3) 0.5026(3) 0.0285(10) Uani 1 1 d . . . . .
C18D C 1.01163(19) 0.4107(3) 0.5107(3) 0.0284(10) Uani 1 1 d . . . . .
C5 C 0.4845(2) 0.7622(4) 0.5747(3) 0.0373(11) Uani 1 1 d . . . . .
C2C C 0.5328(2) 1.0883(4) 0.2838(3) 0.0383(11) Uani 1 1 d . . . . .
H2C H 0.570034 1.073643 0.270969 0.046 Uiso 1 1 calc R U . . .
C4B C 0.9260(2) 0.4603(3) 0.7517(3) 0.0335(11) Uani 1 1 d . . . . .
C3C C 0.4932(2) 1.0141(4) 0.2885(3) 0.0332(10) Uani 1 1 d . . . . .
C9C C 0.6110(2) 0.8744(4) 0.3156(4) 0.0465(13) Uani 1 1 d . . . . .
H9CA H 0.624931 0.938017 0.341877 0.056 Uiso 1 1 calc R U . . .
H9CB H 0.599263 0.833687 0.363364 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6369(2) 0.9885(4) 0.5401(3) 0.0381(11) Uani 1 1 d . . . . .
C22 C 0.5966(2) 1.0586(4) 0.5049(3) 0.0349(11) Uani 1 1 d . . . . .
H22 H 0.608564 1.117807 0.480810 0.042 Uiso 1 1 calc R U . . .
C6B C 0.9505(2) 0.6341(3) 0.7640(3) 0.0364(11) Uani 1 1 d . . . . .
H6B H 0.977825 0.685717 0.767616 0.044 Uiso 1 1 calc R U . . .
C5D C 0.8787(2) 0.5594(3) 0.5133(3) 0.0304(10) Uani 1 1 d . . . . .
C27C C 0.3251(2) 1.0908(3) 0.3319(3) 0.0334(10) Uani 1 1 d . . . . .
C2D C 0.8328(2) 0.3688(4) 0.4894(3) 0.0344(11) Uani 1 1 d . . . . .
H2D H 0.816620 0.305043 0.482049 0.041 Uiso 1 1 calc R U . . .
C16C C 0.4026(2) 0.6918(4) 0.3508(3) 0.0408(12) Uani 1 1 d . . . . .
H16C H 0.380458 0.641184 0.371421 0.049 Uiso 1 1 calc R U . . .
C18C C 0.4158(2) 0.8649(4) 0.3174(3) 0.0335(11) Uani 1 1 d . . . . .
C19C C 0.3960(2) 0.9636(3) 0.3107(3) 0.0311(10) Uani 1 1 d . . . . .
C6D C 0.8200(2) 0.5431(4) 0.5106(3) 0.0352(11) Uani 1 1 d . . . . .
H6D H 0.794828 0.596281 0.516494 0.042 Uiso 1 1 calc R U . . .
C21B C 1.0229(2) 0.2494(4) 0.7202(3) 0.0370(11) Uani 1 1 d . . . . .
H21B H 0.995768 0.199206 0.700706 0.044 Uiso 1 1 calc R U . . .
C13C C 0.4553(2) 0.6707(4) 0.3224(3) 0.0398(12) Uani 1 1 d . . . . .
C17D C 1.0721(2) 0.4144(3) 0.5388(3) 0.0328(10) Uani 1 1 d . . . . .
H17D H 1.089095 0.474929 0.559829 0.039 Uiso 1 1 calc R U . . .
C11D C 0.9868(2) 0.3168(3) 0.4892(3) 0.0295(10) Uani 1 1 d . . . . .
C13D C 1.0819(2) 0.2460(3) 0.5066(3) 0.0345(11) Uani 1 1 d . . . . .
C1D C 0.7986(2) 0.4486(4) 0.4994(3) 0.0352(11) Uani 1 1 d . . . . .
H1D H 0.758548 0.438327 0.498468 0.042 Uiso 1 1 calc R U . . .
C23D C 1.0318(2) 0.7869(3) 0.4913(3) 0.0335(11) Uani 1 1 d . . . . .
C6 C 0.4648(2) 0.6661(4) 0.5779(3) 0.0400(12) Uani 1 1 d . . . . .
H6 H 0.491298 0.613077 0.582811 0.048 Uiso 1 1 calc R U . . .
C5B C 0.9681(2) 0.5360(3) 0.7638(3) 0.0344(11) Uani 1 1 d . . . . .
C21C C 0.2899(2) 0.9296(4) 0.2851(3) 0.0363(11) Uani 1 1 d . . . . .
H21C H 0.296635 0.866790 0.262063 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5615(2) 0.8774(3) 0.5641(3) 0.0320(10) Uani 1 1 d . . . . .
C19 C 0.4622(2) 0.9382(3) 0.5549(3) 0.0319(10) Uani 1 1 d . . . . .
C1B C 0.8924(2) 0.6541(4) 0.7587(3) 0.0412(12) Uani 1 1 d . . . . .
H1B H 0.880789 0.720480 0.761742 0.049 Uiso 1 1 calc R U . . .
C19B C 0.9437(2) 0.3612(3) 0.7500(3) 0.0339(11) Uani 1 1 d . . . . .
C13 C 0.3418(2) 1.1629(3) 0.5820(3) 0.0331(11) Uani 1 1 d . . . . .
C29C C 0.3577(2) 1.2602(3) 0.3721(3) 0.0363(11) Uani 1 1 d . . . . .
H29E H 0.393918 1.287833 0.405251 0.044 Uiso 1 1 calc R U . . .
H29F H 0.329492 1.256903 0.413590 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4438(2) 0.8407(3) 0.5645(3) 0.0337(11) Uani 1 1 d . . . . .
C21D C 1.0481(2) 0.6169(3) 0.4724(3) 0.0330(10) Uani 1 1 d . . . . .
H21D H 1.071839 0.565428 0.457231 0.040 Uiso 1 1 calc R U . . .
C19D C 0.9749(2) 0.4948(3) 0.5048(3) 0.0303(10) Uani 1 1 d . . . . .
C3D C 0.8915(2) 0.3831(3) 0.4903(3) 0.0293(10) Uani 1 1 d . . . . .
C20B C 1.0029(2) 0.3413(3) 0.7447(3) 0.0327(10) Uani 1 1 d . . . . .
C6C C 0.4640(2) 1.2101(4) 0.3161(3) 0.0408(12) Uani 1 1 d . . . . .
H6C H 0.455422 1.276873 0.325526 0.049 Uiso 1 1 calc R U . . .
C20D C 0.9944(2) 0.5933(3) 0.4977(3) 0.0303(10) Uani 1 1 d . . . . .
C1C C 0.5174(2) 1.1841(4) 0.2980(3) 0.0417(12) Uani 1 1 d . . . . .
H1C H 0.545025 1.234337 0.295185 0.050 Uiso 1 1 calc R U . . .
F13 F 0.6894(3) 0.3151(3) 0.3528(4) 0.126(2) Uani 1 1 d . . . . .
C8C C 0.5593(2) 0.8911(4) 0.2426(3) 0.0388(12) Uani 1 1 d . . . . .
H8CA H 0.568489 0.944562 0.203468 0.047 Uiso 1 1 calc R U . . .
H8CB H 0.552445 0.831010 0.205998 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5200(2) 0.9540(3) 0.5406(3) 0.0315(10) Uani 1 1 d . . . . .
C5C C 0.4228(2) 1.1387(4) 0.3207(3) 0.0348(11) Uani 1 1 d . . . . .
C21 C 0.5395(2) 1.0412(3) 0.5057(3) 0.0332(10) Uani 1 1 d . . . . .
H21 H 0.511988 1.089260 0.481897 0.040 Uiso 1 1 calc R U . . .
C23C C 0.2247(2) 1.0482(4) 0.3256(3) 0.0365(11) Uani 1 1 d . . . . .
C30 C 0.6022(2) 0.6633(4) 0.5168(3) 0.0445(13) Uani 1 1 d . . . . .
H30G H 0.568732 0.627082 0.484276 0.053 Uiso 1 1 calc R U . . .
H30H H 0.610893 0.717817 0.478242 0.053 Uiso 1 1 calc R U . . .
C22C C 0.2344(2) 0.9550(4) 0.2923(3) 0.0375(11) Uani 1 1 d . . . . .
H22C H 0.203455 0.910716 0.275136 0.045 Uiso 1 1 calc R U . . .
C17C C 0.3840(2) 0.7867(4) 0.3480(3) 0.0358(11) Uani 1 1 d . . . . .
H17C H 0.348527 0.801194 0.367220 0.043 Uiso 1 1 calc R U . . .
C11B C 0.8413(2) 0.3131(4) 0.7310(3) 0.0369(11) Uani 1 1 d . . . . .
C20C C 0.3371(2) 0.9923(3) 0.3102(3) 0.0321(10) Uani 1 1 d . . . . .
C22D C 1.0667(2) 0.7109(3) 0.4691(3) 0.0336(11) Uani 1 1 d . . . . .
H22D H 1.102860 0.724781 0.451925 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2817(2) 0.8758(4) 0.5286(4) 0.0426(12) Uani 1 1 d . . . . .
H8A H 0.275542 0.813569 0.495033 0.051 Uiso 1 1 calc R U . . .
H8B H 0.262800 0.928532 0.489772 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4220(2) 1.0155(3) 0.5621(3) 0.0314(10) Uani 1 1 d . . . . .
C17 C 0.4383(2) 1.1145(3) 0.5793(3) 0.0328(10) Uani 1 1 d . . . . .
H17 H 0.477991 1.131039 0.584814 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6200(2) 0.8975(4) 0.5665(3) 0.0360(11) Uani 1 1 d . . . . .
H26 H 0.648049 0.848880 0.586327 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5861(2) 0.7057(4) 0.6024(3) 0.0397(12) Uani 1 1 d . . . . .
H29G H 0.570489 0.652951 0.636026 0.048 Uiso 1 1 calc R U . . .
H29H H 0.621151 0.732011 0.640152 0.048 Uiso 1 1 calc R U . . .
C29D C 0.8654(2) 0.7317(3) 0.5501(3) 0.0339(11) Uani 1 1 d . . . . .
H29A H 0.889746 0.781932 0.584966 0.041 Uiso 1 1 calc R U . . .
H29B H 0.838946 0.704902 0.588314 0.041 Uiso 1 1 calc R U . . .
F3 F 0.1924(3) 0.5049(4) 0.4582(3) 0.129(2) Uani 1 1 d . . . . .
C3B C 0.8662(2) 0.4855(4) 0.7423(3) 0.0346(11) Uani 1 1 d . . . . .
C11C C 0.4707(2) 0.8420(4) 0.2975(3) 0.0347(11) Uani 1 1 d . . . . .
C16 C 0.3998(2) 1.1878(4) 0.5885(3) 0.0358(11) Uani 1 1 d . . . . .
H16 H 0.412255 1.253501 0.599017 0.043 Uiso 1 1 calc R U . . .
C26D C 0.9784(2) 0.7693(3) 0.5120(3) 0.0349(11) Uani 1 1 d . . . . .
H26D H 0.955310 0.822222 0.526240 0.042 Uiso 1 1 calc R U . . .
C27D C 0.95752(19) 0.6719(3) 0.5123(3) 0.0306(10) Uani 1 1 d . . . . .
C12 C 0.3231(2) 1.0677(4) 0.5676(3) 0.0363(11) Uani 1 1 d . . . . .
H12 H 0.283297 1.052606 0.562774 0.044 Uiso 1 1 calc R U . . .
C8D C 0.9016(2) 0.2099(3) 0.4482(3) 0.0312(10) Uani 1 1 d . . . . .
H8DA H 0.924807 0.177162 0.408187 0.037 Uiso 1 1 calc R U . . .
H8DB H 0.862263 0.219631 0.414559 0.037 Uiso 1 1 calc R U . . .
C9D C 0.8986(2) 0.1439(3) 0.5276(3) 0.0358(11) Uani 1 1 d . . . . .
H9DA H 0.937740 0.135005 0.562252 0.043 Uiso 1 1 calc R U . . .
H9DB H 0.874398 0.175355 0.566941 0.043 Uiso 1 1 calc R U . . .
C23B C 1.1209(2) 0.3036(4) 0.7523(3) 0.0375(11) Uani 1 1 d . . . . .
C26B C 1.1037(2) 0.3962(4) 0.7710(3) 0.0350(11) Uani 1 1 d . . . . .
H26B H 1.131489 0.446019 0.788348 0.042 Uiso 1 1 calc R U . . .
C18B C 0.9004(2) 0.2877(4) 0.7523(3) 0.0354(11) Uani 1 1 d . . . . .
C9 C 0.2534(2) 0.8686(4) 0.6095(3) 0.0422(12) Uani 1 1 d . . . . .
H9A H 0.267232 0.922569 0.651008 0.051 Uiso 1 1 calc R U . . .
H9B H 0.264325 0.805920 0.640443 0.051 Uiso 1 1 calc R U . . .
C30D C 0.8298(2) 0.7800(4) 0.4685(3) 0.0380(11) Uani 1 1 d . . . . .
H30A H 0.815095 0.729151 0.424223 0.046 Uiso 1 1 calc R U . . .
H30B H 0.854706 0.824973 0.440834 0.046 Uiso 1 1 calc R U . . .
C22B C 1.0801(2) 0.2307(4) 0.7237(3) 0.0383(11) Uani 1 1 d . . . . .
H22B H 1.092340 0.168273 0.706794 0.046 Uiso 1 1 calc R U . . .
C13B C 0.8155(2) 0.1425(4) 0.7343(4) 0.0455(13) Uani 1 1 d . . . . .
C16B C 0.8721(2) 0.1173(4) 0.7676(3) 0.0420(12) Uani 1 1 d . . . . .
H16B H 0.881877 0.051670 0.784281 0.050 Uiso 1 1 calc R U . . .
C12B C 0.7994(2) 0.2396(4) 0.7187(3) 0.0440(13) Uani 1 1 d . . . . .
H12B H 0.760002 0.256013 0.699731 0.053 Uiso 1 1 calc R U . . .
C30C C 0.3346(2) 1.3283(4) 0.2957(3) 0.0431(13) Uani 1 1 d . . . . .
H30E H 0.296804 1.303954 0.264987 0.052 Uiso 1 1 calc R U . . .
H30F H 0.361429 1.329300 0.252198 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3661(2) 0.7228(4) 0.5671(3) 0.0413(12) Uani 1 1 d . . . . .
H2 H 0.326516 0.708034 0.566153 0.050 Uiso 1 1 calc R U . . .
C4C C 0.4366(2) 1.0380(3) 0.3058(3) 0.0331(11) Uani 1 1 d . . . . .
C29B C 1.0701(2) 0.5879(3) 0.8049(3) 0.0356(11) Uani 1 1 d . . . . .
H29C H 1.102048 0.559341 0.847842 0.043 Uiso 1 1 calc R U . . .
H29D H 1.052700 0.641016 0.835726 0.043 Uiso 1 1 calc R U . . .
C17B C 0.9136(2) 0.1881(3) 0.7761(3) 0.0366(11) Uani 1 1 d . . . . .
H17B H 0.952426 0.170599 0.798579 0.044 Uiso 1 1 calc R U . . .
C26C C 0.2686(2) 1.1162(4) 0.3419(3) 0.0360(11) Uani 1 1 d . . . . .
H26C H 0.260661 1.180596 0.360099 0.043 Uiso 1 1 calc R U . . .
C2B C 0.8505(2) 0.5828(4) 0.7492(3) 0.0392(12) Uani 1 1 d . . . . .
H2B H 0.811235 0.600022 0.747490 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3840(2) 0.8190(4) 0.5615(3) 0.0357(11) Uani 1 1 d . . . . .
C10D C 0.8733(2) 0.0446(4) 0.4982(4) 0.0424(12) Uani 1 1 d . . . . .
H10A H 0.872830 0.003143 0.550518 0.064 Uiso 1 1 calc R U . . .
H10B H 0.896998 0.013619 0.458783 0.064 Uiso 1 1 calc R U . . .
H10C H 0.833914 0.053039 0.466112 0.064 Uiso 1 1 calc R U . . .
C12C C 0.4891(2) 0.7431(4) 0.2978(3) 0.0391(12) Uani 1 1 d . . . . .
H12C H 0.525022 0.727398 0.280769 0.047 Uiso 1 1 calc R U . . .
C16D C 1.1068(2) 0.3359(3) 0.5370(3) 0.0323(10) Uani 1 1 d . . . . .
H16D H 1.147270 0.341278 0.555995 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3630(2) 0.9928(4) 0.5600(3) 0.0345(11) Uani 1 1 d . . . . .
C25 C 0.7146(2) 1.0919(4) 0.5167(4) 0.0565(16) Uani 1 1 d . . . . .
H25J H 0.698952 1.146403 0.546996 0.085 Uiso 1 1 calc R U . . .
H25K H 0.701663 1.097490 0.452290 0.085 Uiso 1 1 calc R U . . .
H25L H 0.756820 1.093812 0.529589 0.085 Uiso 1 1 calc R U . . .
C8B C 0.7638(2) 0.4374(4) 0.7016(3) 0.0415(12) Uani 1 1 d . . . . .
H8BA H 0.743776 0.389137 0.658622 0.050 Uiso 1 1 calc R U . . .
H8BB H 0.759944 0.502503 0.672722 0.050 Uiso 1 1 calc R U . . .
C31D C 0.7790(2) 0.8374(4) 0.4941(4) 0.0484(14) Uani 1 1 d . . . . .
H31A H 0.792904 0.880101 0.544911 0.073 Uiso 1 1 calc R U . . .
H31B H 0.750486 0.791520 0.510385 0.073 Uiso 1 1 calc R U . . .
H31C H 0.761171 0.877279 0.443424 0.073 Uiso 1 1 calc R U . . .
F9 F 0.4591(2) 0.3971(4) 0.5419(7) 0.189(4) Uani 1 1 d . . . . .
C15D C 1.1740(2) 0.1699(4) 0.5288(4) 0.0474(13) Uani 1 1 d . . . . .
H15A H 1.182263 0.189273 0.591654 0.071 Uiso 1 1 calc R U . . .
H15B H 1.190009 0.218756 0.492632 0.071 Uiso 1 1 calc R U . . .
H15C H 1.191558 0.106009 0.521494 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3161(2) 1.3307(4) 0.6039(4) 0.0473(13) Uani 1 1 d . . . . .
H15J H 0.343108 1.337367 0.659975 0.071 Uiso 1 1 calc R U . . .
H15K H 0.281757 1.370594 0.606412 0.071 Uiso 1 1 calc R U . . .
H15L H 0.334606 1.352897 0.554418 0.071 Uiso 1 1 calc R U . . .
C25D C 1.0268(3) 0.9589(4) 0.5188(5) 0.0561(16) Uani 1 1 d . . . . .
H25A H 1.019265 0.945818 0.579043 0.084 Uiso 1 1 calc R U . . .
H25B H 0.990243 0.969534 0.478600 0.084 Uiso 1 1 calc R U . . .
H25C H 1.050996 1.017393 0.519530 0.084 Uiso 1 1 calc R U . . .
C25B C 1.2211(2) 0.3495(4) 0.7822(4) 0.0535(15) Uani 1 1 d . . . . .
H25D H 1.218323 0.373360 0.841953 0.080 Uiso 1 1 calc R U . . .
H25E H 1.215995 0.404264 0.740041 0.080 Uiso 1 1 calc R U . . .
H25F H 1.259132 0.319842 0.782684 0.080 Uiso 1 1 calc R U . . .
C12D C 1.0231(2) 0.2372(3) 0.4836(3) 0.0318(10) Uani 1 1 d . . . . .
H12D H 1.006876 0.175822 0.463651 0.038 Uiso 1 1 calc R U . . .
C10B C 0.6709(3) 0.4646(5) 0.7601(4) 0.0633(18) Uani 1 1 d . . . . .
H10D H 0.653320 0.463133 0.814055 0.095 Uiso 1 1 calc R U . . .
H10E H 0.651726 0.416663 0.717201 0.095 Uiso 1 1 calc R U . . .
H10F H 0.666575 0.530197 0.733710 0.095 Uiso 1 1 calc R U . . .
C30B C 1.0948(2) 0.6316(4) 0.7274(3) 0.0429(12) Uani 1 1 d . . . . .
H30C H 1.105520 0.578443 0.689211 0.052 Uiso 1 1 calc R U . . .
H30D H 1.065183 0.672780 0.690890 0.052 Uiso 1 1 calc R U . . .
B1 B 0.2215(3) 0.5527(5) 0.5305(5) 0.0497(16) Uani 1 1 d . . . . .
C9B C 0.7347(2) 0.4395(5) 0.7839(4) 0.0510(14) Uani 1 1 d . . . . .
H9BA H 0.739021 0.374767 0.813422 0.061 Uiso 1 1 calc R U . . .
H9BB H 0.754103 0.488719 0.826415 0.061 Uiso 1 1 calc R U . . .
C15C C 0.5207(3) 0.5433(4) 0.2993(4) 0.0549(15) Uani 1 1 d . . . . .
H15G H 0.553397 0.575484 0.336516 0.082 Uiso 1 1 calc R U . . .
H15H H 0.520150 0.561023 0.236753 0.082 Uiso 1 1 calc R U . . .
H15I H 0.524655 0.472128 0.306027 0.082 Uiso 1 1 calc R U . . .
C1 C 0.4065(2) 0.6485(4) 0.5740(3) 0.0446(13) Uani 1 1 d . . . . .
H1 H 0.393788 0.582669 0.576131 0.054 Uiso 1 1 calc R U . . .
B16 B 0.9742(3) 0.9253(4) 0.7442(4) 0.0439(15) Uani 1 1 d . . . . .
C31 C 0.6537(3) 0.5953(4) 0.5341(4) 0.0513(14) Uani 1 1 d . . . . .
H31J H 0.644220 0.538352 0.568027 0.077 Uiso 1 1 calc R U . . .
H31K H 0.686600 0.630008 0.568180 0.077 Uiso 1 1 calc R U . . .
H31L H 0.663504 0.573468 0.477152 0.077 Uiso 1 1 calc R U . . .
C25C C 0.1239(2) 1.0157(4) 0.3231(4) 0.0543(15) Uani 1 1 d . . . . .
H25G H 0.132056 0.954779 0.356912 0.081 Uiso 1 1 calc R U . . .
H25H H 0.115849 1.000808 0.259285 0.081 Uiso 1 1 calc R U . . .
H25I H 0.090361 1.047921 0.340734 0.081 Uiso 1 1 calc R U . . .
B11 B 0.7104(3) 0.2415(5) 0.3039(5) 0.0547(18) Uani 1 1 d . . . . .
C31C C 0.3276(3) 1.4322(4) 0.3302(5) 0.0629(17) Uani 1 1 d . . . . .
H31G H 0.300544 1.431278 0.372692 0.094 Uiso 1 1 calc R U . . .
H31H H 0.312627 1.475163 0.280129 0.094 Uiso 1 1 calc R U . . .
H31I H 0.365065 1.456588 0.359913 0.094 Uiso 1 1 calc R U . . .
C10 C 0.1880(2) 0.8741(4) 0.5847(4) 0.0542(15) Uani 1 1 d . . . . .
H10J H 0.170721 0.871141 0.638956 0.081 Uiso 1 1 calc R U . . .
H10K H 0.174057 0.818971 0.545857 0.081 Uiso 1 1 calc R U . . .
H10L H 0.177122 0.935763 0.553495 0.081 Uiso 1 1 calc R U . . .
C10C C 0.6582(3) 0.8245(7) 0.2790(6) 0.106(3) Uani 1 1 d . . . . .
H10G H 0.688454 0.804535 0.328130 0.158 Uiso 1 1 calc R U . . .
H10H H 0.674503 0.869510 0.239695 0.158 Uiso 1 1 calc R U . . .
H10I H 0.642892 0.766499 0.245194 0.158 Uiso 1 1 calc R U . . .
C15B C 0.7843(3) -0.0246(4) 0.7386(4) 0.072(2) Uani 1 1 d . . . . .
H15D H 0.799699 -0.031492 0.802256 0.108 Uiso 1 1 calc R U . . .
H15E H 0.812861 -0.048418 0.703619 0.108 Uiso 1 1 calc R U . . .
H15F H 0.748836 -0.062969 0.723960 0.108 Uiso 1 1 calc R U . . .
C31B C 1.1473(3) 0.6932(5) 0.7617(5) 0.0689(19) Uani 1 1 d . . . . .
H31D H 1.136102 0.748241 0.796300 0.103 Uiso 1 1 calc R U . . .
H31E H 1.163939 0.718154 0.711204 0.103 Uiso 1 1 calc R U . . .
H31F H 1.175959 0.652929 0.799670 0.103 Uiso 1 1 calc R U . . .
B6 B 0.5140(3) 0.3795(5) 0.5441(5) 0.0506(17) Uani 1 1 d . . . . .
F8 F 0.5286(5) 0.3661(5) 0.4631(4) 0.202(4) Uani 1 1 d . . . . .
O3 O 0.6654(3) 0.3233(4) 0.5290(5) 0.106(2) Uani 1 1 d D . . . .
H3A H 0.655(5) 0.305(8) 0.473(3) 0.159 Uiso 1 1 d D U . . .
H3B H 0.6283(16) 0.333(8) 0.528(8) 0.159 Uiso 1 1 d D 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
F15 B11 1.373(7) . ?
O14D C13D 1.350(6) . ?
O14D C15D 1.438(6) . ?
O24D C23D 1.362(5) . ?
O24D C25D 1.424(6) . ?
O24B C23B 1.359(6) . ?
O24B C25B 1.446(6) . ?
O14C C13C 1.355(6) . ?
O14C C15C 1.423(6) . ?
O14 C13 1.367(5) . ?
O14 C15 1.449(6) . ?
F17 B16 1.375(7) . ?
F19 B16 1.368(7) . ?
O24 C23 1.354(6) . ?
O24 C25 1.438(7) . ?
O24C C23C 1.349(6) . ?
O24C C25C 1.431(6) . ?
F14 B11 1.360(8) . ?
N7C C3C 1.391(6) . ?
N7C C8C 1.468(6) . ?
N7C C11C 1.385(6) . ?
F20 B16 1.377(7) . ?
N28 C5 1.390(6) . ?
N28 C27 1.386(6) . ?
N28 C29 1.480(6) . ?
N28B C27B 1.382(6) . ?
N28B C5B 1.386(6) . ?
N28B C29B 1.484(6) . ?
N28D C5D 1.392(6) . ?
N28D C29D 1.464(6) . ?
N28D C27D 1.380(6) . ?
N28C C27C 1.386(6) . ?
N28C C29C 1.481(6) . ?
N28C C5C 1.394(6) . ?
O14B C13B 1.351(6) . ?
O14B C15B 1.439(7) . ?
F18 B16 1.376(7) . ?
N7D C11D 1.384(6) . ?
N7D C3D 1.390(6) . ?
N7D C8D 1.480(5) . ?
F4 B1 1.367(8) . ?
F7 B6 1.338(7) . ?
F10 B6 1.362(7) . ?
N7B C11B 1.394(6) . ?
N7B C3B 1.392(6) . ?
N7B C8B 1.475(6) . ?
F5 B1 1.326(8) . ?
F2 B1 1.389(8) . ?
N7 C8 1.491(6) . ?
N7 C3 1.389(6) . ?
N7 C11 1.391(6) . ?
C27B C20B 1.415(6) . ?
C27B C26B 1.417(7) . ?
F12 B11 1.368(8) . ?
C4D C5D 1.421(6) . ?
C4D C19D 1.408(6) . ?
C4D C3D 1.433(6) . ?
C18D C17D 1.417(6) . ?
C18D C11D 1.425(6) . ?
C18D C19D 1.432(6) . ?
C5 C6 1.395(7) . ?
C5 C4 1.430(7) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.387(7) . ?
C2C C1C 1.384(7) . ?
C4B C5B 1.423(6) . ?
C4B C19B 1.418(6) . ?
C4B C3B 1.432(7) . ?
C3C C4C 1.438(7) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C8C 1.521(7) . ?
C9C C10C 1.490(8) . ?
C23 C22 1.391(7) . ?
C23 C26 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.366(7) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.403(7) . ?
C6B C1B 1.383(7) . ?
C5D C6D 1.393(7) . ?
C27C C20C 1.425(6) . ?
C27C C26C 1.407(7) . ?
C2D H2D 0.9500 . ?
C2D C1D 1.379(7) . ?
C2D C3D 1.393(7) . ?
C16C H16C 0.9500 . ?
C16C C13C 1.411(7) . ?
C16C C17C 1.366(7) . ?
C18C C19C 1.425(7) . ?
C18C C17C 1.426(7) . ?
C18C C11C 1.410(7) . ?
C19C C20C 1.439(6) . ?
C19C C4C 1.406(7) . ?
C6D H6D 0.9500 . ?
C6D C1D 1.386(7) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.413(7) . ?
C21B C22B 1.361(7) . ?
C13C C12C 1.359(7) . ?
C17D H17D 0.9500 . ?
C17D C16D 1.351(7) . ?
C11D C12D 1.393(6) . ?
C13D C16D 1.406(6) . ?
C13D C12D 1.375(6) . ?
C1D H1D 0.9500 . ?
C23D C22D 1.401(7) . ?
C23D C26D 1.366(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.384(8) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.372(7) . ?
C21C C20C 1.404(7) . ?
C27 C20 1.434(6) . ?
C27 C26 1.397(7) . ?
C19 C4 1.416(7) . ?
C19 C20 1.431(6) . ?
C19 C18 1.434(6) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.375(7) . ?
C19B C20B 1.433(7) . ?
C19B C18B 1.436(7) . ?
C13 C16 1.393(7) . ?
C13 C12 1.379(7) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C29C C30C 1.518(7) . ?
C4 C3 1.432(7) . ?
C21D H21D 0.9500 . ?
C21D C20D 1.419(6) . ?
C21D C22D 1.360(6) . ?
C19D C20D 1.431(6) . ?
C6C H6C 0.9500 . ?
C6C C1C 1.378(7) . ?
C6C C5C 1.385(7) . ?
C20D C27D 1.421(6) . ?
C1C H1C 0.9500 . ?
F13 B11 1.390(8) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C20 C21 1.412(7) . ?
C5C C4C 1.440(7) . ?
C21 H21 0.9500 . ?
C23C C22C 1.403(7) . ?
C23C C26C 1.382(7) . ?
C30 H30G 0.9900 . ?
C30 H30H 0.9900 . ?
C30 C29 1.530(7) . ?
C30 C31 1.514(7) . ?
C22C H22C 0.9500 . ?
C17C H17C 0.9500 . ?
C11B C18B 1.416(7) . ?
C11B C12B 1.399(7) . ?
C22D H22D 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.499(7) . ?
C18 C17 1.419(6) . ?
C18 C11 1.416(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(6) . ?
C26 H26 0.9500 . ?
C29 H29G 0.9900 . ?
C29 H29H 0.9900 . ?
C29D H29A 0.9900 . ?
C29D H29B 0.9900 . ?
C29D C30D 1.527(7) . ?
F3 B1 1.362(8) . ?
C3B C2B 1.389(7) . ?
C11C C12C 1.418(7) . ?
C16 H16 0.9500 . ?
C26D H26D 0.9500 . ?
C26D C27D 1.419(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.406(7) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D C9D 1.520(6) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C10D 1.517(6) . ?
C23B C26B 1.373(7) . ?
C23B C22B 1.401(7) . ?
C26B H26B 0.9500 . ?
C18B C17B 1.429(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(7) . ?
C30D H30A 0.9900 . ?
C30D H30B 0.9900 . ?
C30D C31D 1.534(7) . ?
C22B H22B 0.9500 . ?
C13B C16B 1.387(8) . ?
C13B C12B 1.389(8) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.364(7) . ?
C12B H12B 0.9500 . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C30C C31C 1.531(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C2 C1 1.383(7) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.520(7) . ?
C17B H17B 0.9500 . ?
C26C H26C 0.9500 . ?
C2B H2B 0.9500 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
C12C H12C 0.9500 . ?
C16D H16D 0.9500 . ?
C25 H25J 0.9800 . ?
C25 H25K 0.9800 . ?
C25 H25L 0.9800 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.524(7) . ?
C31D H31A 0.9800 . ?
C31D H31B 0.9800 . ?
C31D H31C 0.9800 . ?
F9 B6 1.310(9) . ?
C15D H15A 0.9800 . ?
C15D H15B 0.9800 . ?
C15D H15C 0.9800 . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C12D H12D 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C9B 1.524(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.514(8) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C1 H1 0.9500 . ?
C31 H31J 0.9800 . ?
C31 H31K 0.9800 . ?
C31 H31L 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C10 H10J 0.9800 . ?
C10 H10K 0.9800 . ?
C10 H10L 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
B6 F8 1.347(9) . ?
O3 H3A 0.89(3) . ?
O3 H3B 0.88(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13D O14D C15D 116.9(4) . . ?
C23D O24D C25D 118.3(4) . . ?
C23B O24B C25B 118.3(4) . . ?
C13C O14C C15C 118.5(4) . . ?
C13 O14 C15 117.5(4) . . ?
C23 O24 C25 117.2(4) . . ?
C23C O24C C25C 119.8(4) . . ?
C3C N7C C8C 119.3(4) . . ?
C11C N7C C3C 121.2(4) . . ?
C11C N7C C8C 119.4(4) . . ?
C5 N28 C29 119.6(4) . . ?
C27 N28 C5 121.7(4) . . ?
C27 N28 C29 118.4(4) . . ?
C27B N28B C5B 121.6(4) . . ?
C27B N28B C29B 118.7(4) . . ?
C5B N28B C29B 119.6(4) . . ?
C5D N28D C29D 118.1(4) . . ?
C27D N28D C5D 120.9(4) . . ?
C27D N28D C29D 120.8(4) . . ?
C27C N28C C29C 119.8(4) . . ?
C27C N28C C5C 121.3(4) . . ?
C5C N28C C29C 118.7(4) . . ?
C13B O14B C15B 118.8(5) . . ?
C11D N7D C3D 121.5(4) . . ?
C11D N7D C8D 119.4(4) . . ?
C3D N7D C8D 118.9(4) . . ?
C11B N7B C8B 119.4(4) . . ?
C3B N7B C11B 121.0(4) . . ?
C3B N7B C8B 119.3(4) . . ?
C3 N7 C8 120.1(4) . . ?
C3 N7 C11 121.3(4) . . ?
C11 N7 C8 118.5(4) . . ?
N28B C27B C20B 119.6(4) . . ?
N28B C27B C26B 120.1(4) . . ?
C20B C27B C26B 120.3(4) . . ?
C5D C4D C3D 119.2(4) . . ?
C19D C4D C5D 120.3(4) . . ?
C19D C4D C3D 120.5(4) . . ?
C17D C18D C11D 117.0(4) . . ?
C17D C18D C19D 123.8(4) . . ?
C11D C18D C19D 119.2(4) . . ?
N28 C5 C6 122.2(5) . . ?
N28 C5 C4 118.5(4) . . ?
C6 C5 C4 119.3(5) . . ?
C3C C2C H2C 120.4 . . ?
C1C C2C H2C 120.4 . . ?
C1C C2C C3C 119.2(5) . . ?
C5B C4B C3B 119.3(4) . . ?
C19B C4B C5B 119.7(4) . . ?
C19B C4B C3B 121.0(4) . . ?
N7C C3C C4C 118.2(4) . . ?
C2C C3C N7C 122.2(4) . . ?
C2C C3C C4C 119.6(4) . . ?
H9CA C9C H9CB 108.1 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C10C C9C H9CA 109.5 . . ?
C10C C9C H9CB 109.5 . . ?
C10C C9C C8C 110.6(5) . . ?
O24 C23 C22 123.9(5) . . ?
O24 C23 C26 114.8(4) . . ?
C26 C23 C22 121.2(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C5B C6B H6B 120.7 . . ?
C1B C6B H6B 120.7 . . ?
C1B C6B C5B 118.6(5) . . ?
N28D C5D C4D 119.0(4) . . ?
N28D C5D C6D 121.4(4) . . ?
C6D C5D C4D 119.7(4) . . ?
N28C C27C C20C 119.8(4) . . ?
N28C C27C C26C 121.2(4) . . ?
C26C C27C C20C 119.0(4) . . ?
C1D C2D H2D 120.5 . . ?
C1D C2D C3D 119.0(4) . . ?
C3D C2D H2D 120.5 . . ?
C13C C16C H16C 120.7 . . ?
C17C C16C H16C 120.7 . . ?
C17C C16C C13C 118.5(5) . . ?
C19C C18C C17C 123.3(4) . . ?
C11C C18C C19C 119.7(4) . . ?
C11C C18C C17C 117.0(4) . . ?
C18C C19C C20C 124.2(4) . . ?
C4C C19C C18C 118.1(4) . . ?
C4C C19C C20C 117.7(4) . . ?
C5D C6D H6D 120.3 . . ?
C1D C6D C5D 119.4(5) . . ?
C1D C6D H6D 120.3 . . ?
C20B C21B H21B 119.1 . . ?
C22B C21B H21B 119.1 . . ?
C22B C21B C20B 121.8(5) . . ?
O14C C13C C16C 113.1(5) . . ?
O14C C13C C12C 125.5(5) . . ?
C12C C13C C16C 121.4(5) . . ?
C18D C17D H17D 118.5 . . ?
C16D C17D C18D 123.1(4) . . ?
C16D C17D H17D 118.5 . . ?
N7D C11D C18D 119.4(4) . . ?
N7D C11D C12D 121.6(4) . . ?
C12D C11D C18D 119.0(4) . . ?
O14D C13D C16D 123.5(4) . . ?
O14D C13D C12D 116.0(4) . . ?
C12D C13D C16D 120.4(4) . . ?
C2D C1D C6D 122.9(5) . . ?
C2D C1D H1D 118.6 . . ?
C6D C1D H1D 118.6 . . ?
O24D C23D C22D 113.6(4) . . ?
O24D C23D C26D 124.8(4) . . ?
C26D C23D C22D 121.7(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 H6 120.2 . . ?
N28B C5B C4B 119.2(4) . . ?
N28B C5B C6B 121.1(4) . . ?
C6B C5B C4B 119.6(5) . . ?
C22C C21C H21C 118.6 . . ?
C22C C21C C20C 122.9(5) . . ?
C20C C21C H21C 118.6 . . ?
N28 C27 C20 119.5(4) . . ?
N28 C27 C26 121.3(4) . . ?
C26 C27 C20 119.2(4) . . ?
C4 C19 C20 118.1(4) . . ?
C4 C19 C18 117.9(4) . . ?
C20 C19 C18 123.9(4) . . ?
C6B C1B H1B 118.3 . . ?
C2B C1B C6B 123.3(5) . . ?
C2B C1B H1B 118.3 . . ?
C4B C19B C20B 118.3(4) . . ?
C4B C19B C18B 117.0(4) . . ?
C20B C19B C18B 124.6(4) . . ?
O14 C13 C16 123.7(4) . . ?
O14 C13 C12 114.8(4) . . ?
C12 C13 C16 121.5(4) . . ?
N28C C29C H29E 108.9 . . ?
N28C C29C H29F 108.9 . . ?
N28C C29C C30C 113.4(4) . . ?
H29E C29C H29F 107.7 . . ?
C30C C29C H29E 108.9 . . ?
C30C C29C H29F 108.9 . . ?
C5 C4 C3 119.1(4) . . ?
C19 C4 C5 120.4(4) . . ?
C19 C4 C3 120.5(4) . . ?
C20D C21D H21D 119.0 . . ?
C22D C21D H21D 119.0 . . ?
C22D C21D C20D 122.1(5) . . ?
C4D C19D C18D 117.9(4) . . ?
C4D C19D C20D 117.9(4) . . ?
C20D C19D C18D 124.1(4) . . ?
N7D C3D C4D 118.4(4) . . ?
N7D C3D C2D 121.6(4) . . ?
C2D C3D C4D 119.9(4) . . ?
C27B C20B C19B 119.1(4) . . ?
C21B C20B C27B 117.2(4) . . ?
C21B C20B C19B 123.7(4) . . ?
C1C C6C H6C 120.1 . . ?
C1C C6C C5C 119.9(5) . . ?
C5C C6C H6C 120.1 . . ?
C21D C20D C19D 123.1(4) . . ?
C21D C20D C27D 117.7(4) . . ?
C27D C20D C19D 119.1(4) . . ?
C2C C1C H1C 118.5 . . ?
C6C C1C C2C 123.1(5) . . ?
C6C C1C H1C 118.5 . . ?
N7C C8C C9C 113.9(4) . . ?
N7C C8C H8CA 108.8 . . ?
N7C C8C H8CB 108.8 . . ?
C9C C8C H8CA 108.8 . . ?
C9C C8C H8CB 108.8 . . ?
H8CA C8C H8CB 107.7 . . ?
C19 C20 C27 118.5(4) . . ?
C21 C20 C27 117.4(4) . . ?
C21 C20 C19 124.1(4) . . ?
N28C C5C C4C 118.2(4) . . ?
C6C C5C N28C 122.6(4) . . ?
C6C C5C C4C 119.1(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O24C C23C C22C 123.8(4) . . ?
O24C C23C C26C 115.4(4) . . ?
C26C C23C C22C 120.8(4) . . ?
H30G C30 H30H 107.8 . . ?
C29 C30 H30G 109.0 . . ?
C29 C30 H30H 109.0 . . ?
C31 C30 H30G 109.0 . . ?
C31 C30 H30H 109.0 . . ?
C31 C30 C29 112.9(4) . . ?
C21C C22C C23C 118.3(5) . . ?
C21C C22C H22C 120.8 . . ?
C23C C22C H22C 120.8 . . ?
C16C C17C C18C 122.5(5) . . ?
C16C C17C H17C 118.7 . . ?
C18C C17C H17C 118.7 . . ?
N7B C11B C18B 119.8(4) . . ?
N7B C11B C12B 120.4(5) . . ?
C12B C11B C18B 119.9(5) . . ?
C27C C20C C19C 118.9(4) . . ?
C21C C20C C27C 117.5(4) . . ?
C21C C20C C19C 123.5(4) . . ?
C23D C22D H22D 120.5 . . ?
C21D C22D C23D 119.1(4) . . ?
C21D C22D H22D 120.5 . . ?
N7 C8 H8A 108.7 . . ?
N7 C8 H8B 108.7 . . ?
N7 C8 C9 114.0(4) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C17 C18 C19 123.6(4) . . ?
C11 C18 C19 119.5(4) . . ?
C11 C18 C17 116.6(4) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 C18 123.3(4) . . ?
C16 C17 H17 118.3 . . ?
C23 C26 C27 119.9(5) . . ?
C23 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N28 C29 C30 111.2(4) . . ?
N28 C29 H29G 109.4 . . ?
N28 C29 H29H 109.4 . . ?
C30 C29 H29G 109.4 . . ?
C30 C29 H29H 109.4 . . ?
H29G C29 H29H 108.0 . . ?
N28D C29D H29A 109.0 . . ?
N28D C29D H29B 109.0 . . ?
N28D C29D C30D 112.9(4) . . ?
H29A C29D H29B 107.8 . . ?
C30D C29D H29A 109.0 . . ?
C30D C29D H29B 109.0 . . ?
N7B C3B C4B 118.6(4) . . ?
C2B C3B N7B 122.0(5) . . ?
C2B C3B C4B 119.4(5) . . ?
N7C C11C C18C 119.8(4) . . ?
N7C C11C C12C 120.2(4) . . ?
C18C C11C C12C 120.0(5) . . ?
C13 C16 H16 120.9 . . ?
C17 C16 C13 118.1(4) . . ?
C17 C16 H16 120.9 . . ?
C23D C26D H26D 120.1 . . ?
C23D C26D C27D 119.8(4) . . ?
C27D C26D H26D 120.1 . . ?
N28D C27D C20D 119.9(4) . . ?
N28D C27D C26D 120.9(4) . . ?
C26D C27D C20D 119.2(4) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
N7D C8D H8DA 109.0 . . ?
N7D C8D H8DB 109.0 . . ?
N7D C8D C9D 112.8(4) . . ?
H8DA C8D H8DB 107.8 . . ?
C9D C8D H8DA 109.0 . . ?
C9D C8D H8DB 109.0 . . ?
C8D C9D H9DA 109.4 . . ?
C8D C9D H9DB 109.4 . . ?
H9DA C9D H9DB 108.0 . . ?
C10D C9D C8D 111.3(4) . . ?
C10D C9D H9DA 109.4 . . ?
C10D C9D H9DB 109.4 . . ?
O24B C23B C26B 123.9(5) . . ?
O24B C23B C22B 115.5(4) . . ?
C26B C23B C22B 120.6(5) . . ?
C27B C26B H26B 120.3 . . ?
C23B C26B C27B 119.5(5) . . ?
C23B C26B H26B 120.3 . . ?
C11B C18B C19B 119.7(4) . . ?
C11B C18B C17B 117.1(4) . . ?
C17B C18B C19B 123.2(5) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.3(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C29D C30D H30A 109.4 . . ?
C29D C30D H30B 109.4 . . ?
C29D C30D C31D 111.0(4) . . ?
H30A C30D H30B 108.0 . . ?
C31D C30D H30A 109.4 . . ?
C31D C30D H30B 109.4 . . ?
C21B C22B C23B 120.1(5) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
O14B C13B C16B 123.6(5) . . ?
O14B C13B C12B 115.2(5) . . ?
C16B C13B C12B 121.2(5) . . ?
C13B C16B H16B 120.4 . . ?
C17B C16B C13B 119.2(5) . . ?
C17B C16B H16B 120.4 . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B C11B 119.7(5) . . ?
C13B C12B H12B 120.1 . . ?
C29C C30C H30E 109.5 . . ?
C29C C30C H30F 109.5 . . ?
C29C C30C C31C 110.5(4) . . ?
H30E C30C H30F 108.1 . . ?
C31C C30C H30E 109.5 . . ?
C31C C30C H30F 109.5 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3C C4C C5C 119.1(4) . . ?
C19C C4C C3C 120.3(4) . . ?
C19C C4C C5C 120.6(4) . . ?
N28B C29B H29C 108.8 . . ?
N28B C29B H29D 108.8 . . ?
N28B C29B C30B 113.8(4) . . ?
H29C C29B H29D 107.7 . . ?
C30B C29B H29C 108.8 . . ?
C30B C29B H29D 108.8 . . ?
C18B C17B H17B 119.1 . . ?
C16B C17B C18B 121.9(5) . . ?
C16B C17B H17B 119.1 . . ?
C27C C26C H26C 119.8 . . ?
C23C C26C C27C 120.5(4) . . ?
C23C C26C H26C 119.8 . . ?
C1B C2B C3B 119.5(5) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
N7 C3 C4 118.2(4) . . ?
C2 C3 N7 121.7(5) . . ?
C2 C3 C4 120.0(5) . . ?
C9D C10D H10A 109.5 . . ?
C9D C10D H10B 109.5 . . ?
C9D C10D H10C 109.5 . . ?
H10A C10D H10B 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C13C C12C C11C 120.1(5) . . ?
C13C C12C H12C 119.9 . . ?
C11C C12C H12C 119.9 . . ?
C17D C16D C13D 118.7(4) . . ?
C17D C16D H16D 120.7 . . ?
C13D C16D H16D 120.7 . . ?
N7 C11 C18 119.4(4) . . ?
N7 C11 C12 120.3(4) . . ?
C12 C11 C18 120.3(4) . . ?
O24 C25 H25J 109.5 . . ?
O24 C25 H25K 109.5 . . ?
O24 C25 H25L 109.5 . . ?
H25J C25 H25K 109.5 . . ?
H25J C25 H25L 109.5 . . ?
H25K C25 H25L 109.5 . . ?
N7B C8B H8BA 109.1 . . ?
N7B C8B H8BB 109.1 . . ?
N7B C8B C9B 112.3(4) . . ?
H8BA C8B H8BB 107.9 . . ?
C9B C8B H8BA 109.1 . . ?
C9B C8B H8BB 109.1 . . ?
C30D C31D H31A 109.5 . . ?
C30D C31D H31B 109.5 . . ?
C30D C31D H31C 109.5 . . ?
H31A C31D H31B 109.5 . . ?
H31A C31D H31C 109.5 . . ?
H31B C31D H31C 109.5 . . ?
O14D C15D H15A 109.5 . . ?
O14D C15D H15B 109.5 . . ?
O14D C15D H15C 109.5 . . ?
H15A C15D H15B 109.5 . . ?
H15A C15D H15C 109.5 . . ?
H15B C15D H15C 109.5 . . ?
O14 C15 H15J 109.5 . . ?
O14 C15 H15K 109.5 . . ?
O14 C15 H15L 109.5 . . ?
H15J C15 H15K 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
O24D C25D H25A 109.5 . . ?
O24D C25D H25B 109.5 . . ?
O24D C25D H25C 109.5 . . ?
H25A C25D H25B 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
O24B C25B H25D 109.5 . . ?
O24B C25B H25E 109.5 . . ?
O24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C11D C12D H12D 119.4 . . ?
C13D C12D C11D 121.2(4) . . ?
C13D C12D H12D 119.4 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
C29B C30B H30C 109.6 . . ?
C29B C30B H30D 109.6 . . ?
H30C C30B H30D 108.1 . . ?
C31B C30B C29B 110.3(5) . . ?
C31B C30B H30C 109.6 . . ?
C31B C30B H30D 109.6 . . ?
F4 B1 F2 114.1(6) . . ?
F5 B1 F4 111.7(6) . . ?
F5 B1 F2 105.9(5) . . ?
F5 B1 F3 110.8(6) . . ?
F3 B1 F4 106.1(5) . . ?
F3 B1 F2 108.2(6) . . ?
C8B C9B H9BA 109.3 . . ?
C8B C9B H9BB 109.3 . . ?
C10B C9B C8B 111.6(4) . . ?
C10B C9B H9BA 109.3 . . ?
C10B C9B H9BB 109.3 . . ?
H9BA C9B H9BB 108.0 . . ?
O14C C15C H15G 109.5 . . ?
O14C C15C H15H 109.5 . . ?
O14C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C6 C1 H1 118.6 . . ?
C2 C1 C6 122.7(5) . . ?
C2 C1 H1 118.6 . . ?
F17 B16 F20 110.3(5) . . ?
F17 B16 F18 109.2(5) . . ?
F19 B16 F17 107.7(5) . . ?
F19 B16 F20 110.3(5) . . ?
F19 B16 F18 110.3(5) . . ?
F18 B16 F20 109.0(5) . . ?
C30 C31 H31J 109.5 . . ?
C30 C31 H31K 109.5 . . ?
C30 C31 H31L 109.5 . . ?
H31J C31 H31K 109.5 . . ?
H31J C31 H31L 109.5 . . ?
H31K C31 H31L 109.5 . . ?
O24C C25C H25G 109.5 . . ?
O24C C25C H25H 109.5 . . ?
O24C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
F15 B11 F13 107.3(6) . . ?
F14 B11 F15 110.8(5) . . ?
F14 B11 F12 109.8(6) . . ?
F14 B11 F13 109.3(6) . . ?
F12 B11 F15 109.8(6) . . ?
F12 B11 F13 109.9(6) . . ?
C30C C31C H31G 109.5 . . ?
C30C C31C H31H 109.5 . . ?
C30C C31C H31I 109.5 . . ?
H31G C31C H31H 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C9 C10 H10J 109.5 . . ?
C9 C10 H10K 109.5 . . ?
C9 C10 H10L 109.5 . . ?
H10J C10 H10K 109.5 . . ?
H10J C10 H10L 109.5 . . ?
H10K C10 H10L 109.5 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
O14B C15B H15D 109.5 . . ?
O14B C15B H15E 109.5 . . ?
O14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
F7 B6 F10 111.1(5) . . ?
F7 B6 F8 104.9(6) . . ?
F9 B6 F7 108.3(6) . . ?
F9 B6 F10 110.4(6) . . ?
F9 B6 F8 113.8(8) . . ?
F8 B6 F10 108.3(6) . . ?
H3A O3 H3B 86(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14D C13D C16D C17D 178.8(4) . . . . ?
O14D C13D C12D C11D 178.5(4) . . . . ?
O24D C23D C22D C21D 177.8(4) . . . . ?
O24D C23D C26D C27D 179.6(4) . . . . ?
O24B C23B C26B C27B 178.6(4) . . . . ?
O24B C23B C22B C21B 178.6(4) . . . . ?
O14C C13C C12C C11C -179.4(5) . . . . ?
O14 C13 C16 C17 179.5(4) . . . . ?
O14 C13 C12 C11 -178.4(4) . . . . ?
O24 C23 C22 C21 -175.7(5) . . . . ?
O24 C23 C26 C27 178.1(4) . . . . ?
O24C C23C C22C C21C -175.4(5) . . . . ?
O24C C23C C26C C27C 177.1(4) . . . . ?
N7C C3C C4C C19C 0.6(6) . . . . ?
N7C C3C C4C C5C 178.7(4) . . . . ?
N7C C11C C12C C13C 177.3(4) . . . . ?
N28 C5 C6 C1 176.9(5) . . . . ?
N28 C5 C4 C19 5.4(7) . . . . ?
N28 C5 C4 C3 -176.3(4) . . . . ?
N28 C27 C20 C19 12.9(6) . . . . ?
N28 C27 C20 C21 -167.9(4) . . . . ?
N28 C27 C26 C23 174.3(4) . . . . ?
N28B C27B C20B C21B 172.4(4) . . . . ?
N28B C27B C20B C19B -7.2(6) . . . . ?
N28B C27B C26B C23B -176.6(4) . . . . ?
N28B C29B C30B C31B -168.4(5) . . . . ?
N28D C5D C6D C1D -178.1(4) . . . . ?
N28D C29D C30D C31D 161.9(4) . . . . ?
N28C C27C C20C C19C 7.4(7) . . . . ?
N28C C27C C20C C21C -169.4(4) . . . . ?
N28C C27C C26C C23C 176.1(4) . . . . ?
N28C C29C C30C C31C -176.3(5) . . . . ?
N28C C5C C4C C3C -176.0(4) . . . . ?
N28C C5C C4C C19C 2.1(7) . . . . ?
O14B C13B C16B C17B 175.8(5) . . . . ?
O14B C13B C12B C11B -178.3(5) . . . . ?
N7D C11D C12D C13D -173.8(4) . . . . ?
N7D C8D C9D C10D -178.5(4) . . . . ?
N7B C11B C18B C19B -11.2(7) . . . . ?
N7B C11B C18B C17B 168.2(4) . . . . ?
N7B C11B C12B C13B -174.3(5) . . . . ?
N7B C3B C2B C1B -173.1(4) . . . . ?
N7B C8B C9B C10B -179.0(5) . . . . ?
N7 C8 C9 C10 165.4(4) . . . . ?
C27B N28B C5B C4B 12.6(6) . . . . ?
C27B N28B C5B C6B -169.5(4) . . . . ?
C27B N28B C29B C30B 81.8(5) . . . . ?
C4D C5D C6D C1D 1.3(7) . . . . ?
C4D C19D C20D C21D -160.4(4) . . . . ?
C4D C19D C20D C27D 16.3(6) . . . . ?
C18D C17D C16D C13D -0.5(7) . . . . ?
C18D C11D C12D C13D 6.2(7) . . . . ?
C18D C19D C20D C21D 17.3(7) . . . . ?
C18D C19D C20D C27D -166.0(4) . . . . ?
C5 N28 C27 C20 3.3(6) . . . . ?
C5 N28 C27 C26 -175.7(4) . . . . ?
C5 N28 C29 C30 93.2(5) . . . . ?
C5 C6 C1 C2 -0.2(8) . . . . ?
C5 C4 C3 N7 -178.1(4) . . . . ?
C5 C4 C3 C2 -1.1(7) . . . . ?
C2C C3C C4C C19C -180.0(4) . . . . ?
C2C C3C C4C C5C -1.9(6) . . . . ?
C4B C19B C20B C27B 16.0(6) . . . . ?
C4B C19B C20B C21B -163.5(4) . . . . ?
C4B C19B C18B C11B 17.8(6) . . . . ?
C4B C19B C18B C17B -161.6(4) . . . . ?
C4B C3B C2B C1B 4.7(7) . . . . ?
C3C N7C C8C C9C 90.9(5) . . . . ?
C3C N7C C11C C18C 11.2(6) . . . . ?
C3C N7C C11C C12C -169.9(4) . . . . ?
C3C C2C C1C C6C -0.5(8) . . . . ?
C23 C22 C21 C20 -0.3(7) . . . . ?
C22 C23 C26 C27 -4.6(7) . . . . ?
C6B C1B C2B C3B -1.7(8) . . . . ?
C5D N28D C29D C30D -85.7(5) . . . . ?
C5D N28D C27D C20D -10.9(6) . . . . ?
C5D N28D C27D C26D 169.6(4) . . . . ?
C5D C4D C19D C18D 168.4(4) . . . . ?
C5D C4D C19D C20D -13.7(6) . . . . ?
C5D C4D C3D N7D 176.0(4) . . . . ?
C5D C4D C3D C2D -0.3(6) . . . . ?
C5D C6D C1D C2D -0.8(7) . . . . ?
C27C N28C C29C C30C -87.3(5) . . . . ?
C27C N28C C5C C6C 168.6(4) . . . . ?
C27C N28C C5C C4C -14.2(6) . . . . ?
C16C C13C C12C C11C -2.1(7) . . . . ?
C18C C19C C20C C27C 160.1(4) . . . . ?
C18C C19C C20C C21C -23.2(7) . . . . ?
C18C C19C C4C C3C 13.2(6) . . . . ?
C18C C19C C4C C5C -164.8(4) . . . . ?
C18C C11C C12C C13C -3.9(7) . . . . ?
C19C C18C C17C C16C 177.5(5) . . . . ?
C19C C18C C11C N7C 3.3(7) . . . . ?
C19C C18C C11C C12C -175.5(4) . . . . ?
C13C C16C C17C C18C 0.1(7) . . . . ?
C17D C18D C11D N7D 170.4(4) . . . . ?
C17D C18D C11D C12D -9.6(6) . . . . ?
C17D C18D C19D C4D -161.1(4) . . . . ?
C17D C18D C19D C20D 21.2(7) . . . . ?
C11D N7D C3D C4D 14.3(6) . . . . ?
C11D N7D C3D C2D -169.5(4) . . . . ?
C11D N7D C8D C9D 84.4(5) . . . . ?
C11D C18D C17D C16D 7.0(7) . . . . ?
C11D C18D C19D C4D 17.5(6) . . . . ?
C11D C18D C19D C20D -160.2(4) . . . . ?
C1D C2D C3D N7D -175.4(4) . . . . ?
C1D C2D C3D C4D 0.8(7) . . . . ?
C23D C26D C27D N28D -175.6(4) . . . . ?
C23D C26D C27D C20D 4.9(7) . . . . ?
C6 C5 C4 C19 -175.7(4) . . . . ?
C6 C5 C4 C3 2.6(7) . . . . ?
C5B N28B C27B C20B -7.3(6) . . . . ?
C5B N28B C27B C26B 173.9(4) . . . . ?
C5B N28B C29B C30B -95.4(5) . . . . ?
C5B C4B C19B C20B -10.8(6) . . . . ?
C5B C4B C19B C18B 170.1(4) . . . . ?
C5B C4B C3B N7B 174.8(4) . . . . ?
C5B C4B C3B C2B -3.1(7) . . . . ?
C5B C6B C1B C2B -3.0(7) . . . . ?
C27 N28 C5 C6 168.6(4) . . . . ?
C27 N28 C5 C4 -12.5(7) . . . . ?
C27 N28 C29 C30 -80.7(5) . . . . ?
C27 C20 C21 C22 -8.7(7) . . . . ?
C19 C4 C3 N7 0.2(7) . . . . ?
C19 C4 C3 C2 177.2(4) . . . . ?
C19 C20 C21 C22 170.4(5) . . . . ?
C19 C18 C17 C16 -178.1(5) . . . . ?
C19 C18 C11 N7 -1.7(7) . . . . ?
C19 C18 C11 C12 179.6(4) . . . . ?
C1B C6B C5B N28B -173.4(4) . . . . ?
C1B C6B C5B C4B 4.6(7) . . . . ?
C19B C4B C5B N28B -3.2(6) . . . . ?
C19B C4B C5B C6B 178.9(4) . . . . ?
C19B C4B C3B N7B -5.7(6) . . . . ?
C19B C4B C3B C2B 176.5(4) . . . . ?
C19B C18B C17B C16B -172.0(4) . . . . ?
C13 C12 C11 N7 177.6(4) . . . . ?
C13 C12 C11 C18 -3.6(7) . . . . ?
C29C N28C C27C C20C -175.3(4) . . . . ?
C29C N28C C27C C26C 4.6(7) . . . . ?
C29C N28C C5C C6C -6.7(7) . . . . ?
C29C N28C C5C C4C 170.5(4) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
C4 C19 C20 C27 -19.5(6) . . . . ?
C4 C19 C20 C21 161.5(4) . . . . ?
C4 C19 C18 C17 161.3(4) . . . . ?
C4 C19 C18 C11 -12.7(6) . . . . ?
C21D C20D C27D N28D 172.6(4) . . . . ?
C21D C20D C27D C26D -7.8(6) . . . . ?
C19D C4D C5D N28D -0.9(6) . . . . ?
C19D C4D C5D C6D 179.7(4) . . . . ?
C19D C4D C3D N7D -4.5(6) . . . . ?
C19D C4D C3D C2D 179.2(4) . . . . ?
C19D C18D C17D C16D -174.4(4) . . . . ?
C19D C18D C11D N7D -8.4(6) . . . . ?
C19D C18D C11D C12D 171.7(4) . . . . ?
C19D C20D C27D N28D -4.3(6) . . . . ?
C19D C20D C27D C26D 175.3(4) . . . . ?
C3D N7D C11D C18D -7.9(6) . . . . ?
C3D N7D C11D C12D 172.1(4) . . . . ?
C3D N7D C8D C9D -90.6(5) . . . . ?
C3D C4D C5D N28D 178.7(4) . . . . ?
C3D C4D C5D C6D -0.7(6) . . . . ?
C3D C4D C19D C18D -11.2(6) . . . . ?
C3D C4D C19D C20D 166.7(4) . . . . ?
C3D C2D C1D C6D -0.2(7) . . . . ?
C20B C27B C26B C23B 4.7(7) . . . . ?
C20B C21B C22B C23B 0.1(7) . . . . ?
C20B C19B C18B C11B -161.2(5) . . . . ?
C20B C19B C18B C17B 19.4(7) . . . . ?
C6C C5C C4C C3C 1.3(7) . . . . ?
C6C C5C C4C C19C 179.4(4) . . . . ?
C20D C21D C22D C23D 0.0(7) . . . . ?
C1C C2C C3C N7C -179.1(4) . . . . ?
C1C C2C C3C C4C 1.5(7) . . . . ?
C1C C6C C5C N28C 176.9(5) . . . . ?
C1C C6C C5C C4C -0.3(7) . . . . ?
C8C N7C C3C C2C -10.3(6) . . . . ?
C8C N7C C3C C4C 169.1(4) . . . . ?
C8C N7C C11C C18C -171.0(4) . . . . ?
C8C N7C C11C C12C 7.8(6) . . . . ?
C20 C27 C26 C23 -4.7(7) . . . . ?
C20 C19 C4 C5 10.5(7) . . . . ?
C20 C19 C4 C3 -167.8(4) . . . . ?
C20 C19 C18 C17 -17.4(7) . . . . ?
C20 C19 C18 C11 168.6(4) . . . . ?
C5C N28C C27C C20C 9.5(7) . . . . ?
C5C N28C C27C C26C -170.7(4) . . . . ?
C5C N28C C29C C30C 88.1(5) . . . . ?
C5C C6C C1C C2C -0.1(8) . . . . ?
C22C C21C C20C C27C -9.1(7) . . . . ?
C22C C21C C20C C19C 174.1(5) . . . . ?
C22C C23C C26C C27C -4.8(7) . . . . ?
C17C C16C C13C O14C -178.4(5) . . . . ?
C17C C16C C13C C12C 4.0(7) . . . . ?
C17C C18C C19C C20C -17.6(7) . . . . ?
C17C C18C C19C C4C 161.4(4) . . . . ?
C17C C18C C11C N7C -173.5(4) . . . . ?
C17C C18C C11C C12C 7.6(7) . . . . ?
C11B N7B C3B C4B 12.9(6) . . . . ?
C11B N7B C3B C2B -169.3(4) . . . . ?
C11B N7B C8B C9B 83.9(6) . . . . ?
C11B C18B C17B C16B 8.5(7) . . . . ?
C20C C27C C26C C23C -4.0(7) . . . . ?
C20C C19C C4C C3C -167.7(4) . . . . ?
C20C C19C C4C C5C 14.2(6) . . . . ?
C20C C21C C22C C23C 0.5(7) . . . . ?
C22D C23D C26D C27D 0.7(7) . . . . ?
C22D C21D C20D C19D -177.7(4) . . . . ?
C22D C21D C20D C27D 5.5(7) . . . . ?
C8 N7 C3 C4 168.7(4) . . . . ?
C8 N7 C3 C2 -8.2(7) . . . . ?
C8 N7 C11 C18 -167.9(4) . . . . ?
C8 N7 C11 C12 10.9(7) . . . . ?
C18 C19 C4 C5 -168.3(4) . . . . ?
C18 C19 C4 C3 13.5(7) . . . . ?
C18 C19 C20 C27 159.2(4) . . . . ?
C18 C19 C20 C21 -19.9(7) . . . . ?
C18 C17 C16 C13 1.1(7) . . . . ?
C17 C18 C11 N7 -176.1(4) . . . . ?
C17 C18 C11 C12 5.1(7) . . . . ?
C26 C23 C22 C21 7.2(7) . . . . ?
C26 C27 C20 C19 -168.0(4) . . . . ?
C26 C27 C20 C21 11.1(6) . . . . ?
C29 N28 C5 C6 -5.1(7) . . . . ?
C29 N28 C5 C4 173.8(4) . . . . ?
C29 N28 C27 C20 177.1(4) . . . . ?
C29 N28 C27 C26 -2.0(6) . . . . ?
C29D N28D C5D C4D -171.7(4) . . . . ?
C29D N28D C5D C6D 7.7(6) . . . . ?
C29D N28D C27D C20D 174.5(4) . . . . ?
C29D N28D C27D C26D -5.1(6) . . . . ?
C3B N7B C11B C18B -4.6(7) . . . . ?
C3B N7B C11B C12B 174.8(4) . . . . ?
C3B N7B C8B C9B -91.2(5) . . . . ?
C3B C4B C5B N28B 176.4(4) . . . . ?
C3B C4B C5B C6B -1.6(7) . . . . ?
C3B C4B C19B C20B 169.6(4) . . . . ?
C3B C4B C19B C18B -9.4(6) . . . . ?
C11C N7C C3C C2C 167.5(4) . . . . ?
C11C N7C C3C C4C -13.1(6) . . . . ?
C11C N7C C8C C9C -86.9(5) . . . . ?
C11C C18C C19C C20C 165.8(4) . . . . ?
C11C C18C C19C C4C -15.2(6) . . . . ?
C11C C18C C17C C16C -5.8(7) . . . . ?
C16 C13 C12 C11 0.6(7) . . . . ?
C26D C23D C22D C21D -3.2(7) . . . . ?
C27D N28D C5D C4D 13.5(6) . . . . ?
C27D N28D C5D C6D -167.1(4) . . . . ?
C27D N28D C29D C30D 89.1(5) . . . . ?
C12 C13 C16 C17 0.7(7) . . . . ?
C8D N7D C11D C18D 177.4(4) . . . . ?
C8D N7D C11D C12D -2.7(6) . . . . ?
C8D N7D C3D C4D -170.9(4) . . . . ?
C8D N7D C3D C2D 5.3(6) . . . . ?
C26B C27B C20B C21B -8.9(6) . . . . ?
C26B C27B C20B C19B 171.6(4) . . . . ?
C26B C23B C22B C21B -4.6(7) . . . . ?
C18B C19B C20B C27B -165.0(4) . . . . ?
C18B C19B C20B C21B 15.5(7) . . . . ?
C18B C11B C12B C13B 5.1(7) . . . . ?
C22B C21B C20B C27B 6.6(7) . . . . ?
C22B C21B C20B C19B -173.9(5) . . . . ?
C22B C23B C26B C27B 2.2(7) . . . . ?
C13B C16B C17B C18B 0.4(8) . . . . ?
C16B C13B C12B C11B 4.3(8) . . . . ?
C12B C11B C18B C19B 169.4(4) . . . . ?
C12B C11B C18B C17B -11.1(7) . . . . ?
C12B C13B C16B C17B -7.0(8) . . . . ?
C4C C19C C20C C27C -18.9(6) . . . . ?
C4C C19C C20C C21C 157.8(4) . . . . ?
C29B N28B C27B C20B 175.5(4) . . . . ?
C29B N28B C27B C26B -3.2(6) . . . . ?
C29B N28B C5B C4B -170.3(4) . . . . ?
C29B N28B C5B C6B 7.6(6) . . . . ?
C26C C27C C20C C19C -172.4(4) . . . . ?
C26C C27C C20C C21C 10.7(6) . . . . ?
C26C C23C C22C C21C 6.6(7) . . . . ?
C3 N7 C8 C9 90.5(6) . . . . ?
C3 N7 C11 C18 16.1(7) . . . . ?
C3 N7 C11 C12 -165.1(4) . . . . ?
C3 C2 C1 C6 1.7(8) . . . . ?
C16D C13D C12D C11D 0.5(7) . . . . ?
C11 N7 C8 C9 -85.5(6) . . . . ?
C11 N7 C3 C4 -15.3(7) . . . . ?
C11 N7 C3 C2 167.7(4) . . . . ?
C11 C18 C17 C16 -3.9(7) . . . . ?
C25 O24 C23 C22 -0.6(7) . . . . ?
C25 O24 C23 C26 176.7(5) . . . . ?
C8B N7B C11B C18B -179.6(4) . . . . ?
C8B N7B C11B C12B -0.3(7) . . . . ?
C8B N7B C3B C4B -172.0(4) . . . . ?
C8B N7B C3B C2B 5.8(7) . . . . ?
C15D O14D C13D C16D 1.1(7) . . . . ?
C15D O14D C13D C12D -176.7(4) . . . . ?
C15 O14 C13 C16 2.3(7) . . . . ?
C15 O14 C13 C12 -178.8(4) . . . . ?
C25D O24D C23D C22D -173.6(5) . . . . ?
C25D O24D C23D C26D 7.5(7) . . . . ?
C25B O24B C23B C26B 1.9(7) . . . . ?
C25B O24B C23B C22B 178.5(5) . . . . ?
C12D C13D C16D C17D -3.5(7) . . . . ?
C15C O14C C13C C16C -179.9(5) . . . . ?
C15C O14C C13C C12C -2.4(8) . . . . ?
C1 C2 C3 N7 175.9(5) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C31 C30 C29 N28 169.9(5) . . . . ?
C25C O24C C23C C22C -0.5(7) . . . . ?
C25C O24C C23C C26C 177.6(5) . . . . ?
C10C C9C C8C N7C 165.1(6) . . . . ?
C15B O14B C13B C16B 1.7(8) . . . . ?
C15B O14B C13B C12B -175.7(5) . . . . ?

_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 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.708
