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

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

data_04337
_database_code_depnum_ccdc_archive 'CCDC 2483851'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_audit_creation_date             2025-07-09
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '14bc-mmm 250K  / 4a'
_chemical_formula_moiety         'C65 H53 F12 N O6'
_chemical_formula_sum            'C65 H53 F12 N O6'
_chemical_formula_weight         1172.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H53F12NO6
_chemical_oxdiff_usercomment     '14bc-mmm 250K'
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'

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

_cell_length_a                   8.6217(2)
_cell_length_b                   18.0300(4)
_cell_length_c                   18.8439(3)
_cell_angle_alpha                106.197(2)
_cell_angle_beta                 92.734(2)
_cell_angle_gamma                96.796(2)
_cell_volume                     2783.21(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13119
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      68.1080
_cell_measurement_theta_min      2.4380
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_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            'clear intense red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.1014
-1 0 1 0.0903
-1 -1 -1 0.0878
-1 -1 0 0.0904
-1 -1 1 0.0849
0 1 1 0.0300
0 -1 -1 0.0217
0 -1 1 0.0208
0 1 -1 0.0208
0 0 -1 0.0301
0 -1 0 0.0132
1 -1 -1 0.0724
1 0 0 0.0897
1 -1 1 0.0770
1 0 -1 0.0790
1 1 0 0.0863
1 1 -1 0.0793

_exptl_crystal_recrystallization_method 'obtained from ethanol'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 1.0051 -0.9946 -0.0882 -0.1803 -0.0376
-1.0017 -0.0057 1.0020 0.0460 -0.1765 0.0645
-0.9988 -0.9901 -1.0089 0.0519 -0.1848 -0.1498
-0.9999 -0.9967 -0.0071 0.0840 -0.1818 -0.0707
-1.0010 -1.0033 0.9948 0.1161 -0.1788 0.0084
-0.0018 0.9910 1.0090 -0.0380 0.0053 0.1352
0.0018 -0.9910 -1.0090 0.0380 -0.0053 -0.1352
-0.0005 -1.0042 0.9947 0.1021 0.0008 0.0230
0.0005 1.0042 -0.9947 -0.1021 -0.0008 -0.0230
0.0011 0.0066 -1.0019 -0.0321 -0.0030 -0.0791
0.0006 -0.9976 -0.0072 0.0701 -0.0023 -0.0561
1.0023 -0.9919 -1.0091 0.0240 0.1743 -0.1206
1.0005 -0.0009 -0.0001 -0.0139 0.1795 0.0146
1.0000 -1.0051 0.9946 0.0882 0.1803 0.0376
1.0017 0.0057 -1.0020 -0.0460 0.1765 -0.0645
0.9999 0.9967 0.0071 -0.0840 0.1818 0.0707
1.0010 1.0033 -0.9948 -0.1161 0.1788 -0.0084

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.332
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -23.00   0.50    0.27    --  -88.35 125.00-180.00  178
  2  ω    -62.00 -22.00   0.50    0.27    --  -95.50 138.00 -90.93   80
  3  ω   -121.00 -66.00   0.50    0.27    --  -95.50 138.00 -90.93  110
  4  ω   -124.00 -93.00   0.50    0.27    --  -95.50 143.00  26.10   62
  5  ω   -124.00 -23.00   0.50    0.27    --  -95.50 142.00  69.49  202
  6  ω   -100.00 -69.00   0.50    0.27    --  -88.35  77.00  60.00   62
  7  ω    -62.00 -23.00   0.50    0.27    --  -88.35  77.00  60.00   78
  8  ω    -32.00  -6.00   0.50    0.27    --  -88.35  30.00 120.00   52
  9  ω    -31.00  -6.00   0.50    0.27    --  -88.35  30.00  60.00   50
 10  ω    -21.00   4.00   0.50    0.27    --  -47.32  28.00 -93.00   50
 11  ω    -31.00  -6.00   0.50    0.27    --  -88.35  30.00-150.00   50
 12  ω    -32.00  -6.00   0.50    0.27    --  -88.35  30.00 -90.00   52
 13  ω    -46.00  -9.00   0.50    0.27    --  -88.35  45.00-120.00   74
 14  ω   -154.00-128.00   0.50    0.27    --  -88.35 -61.00 -90.00   52
 15  ω   -114.00 -66.00   0.50    0.27    --  -88.35 -61.00 -90.00   96
 16  ω   -165.00 -57.00   0.50    0.27    --  -88.35 -28.00 105.00  216
 17  ω   -125.00 -98.00   0.50    0.27    --  -47.32 -28.00 105.00   54
 18  ω    -34.00  30.00   0.50    0.27    --   46.07 -28.00 105.00  128
 19  ω     29.00  54.00   0.50    0.27    --  105.50 -61.00 -30.00   50
 20  ω     44.00  70.00   0.50    0.27    --  113.15 -77.00 -60.00   52
 21  ω     73.00  98.00   0.50    0.27    --  113.15 -77.00 -60.00   50
 22  ω     45.00  92.00   0.50    0.27    --  113.15 -77.00-120.00   94
 23  ω     43.00  68.00   0.50    0.27    --  113.15 -61.00-120.00   50
 24  ω     25.00  51.00   0.50    0.27    --  105.50 -45.00 -90.00   52
 25  ω     25.00  54.00   0.50    0.27    --  105.50 -45.00-150.00   58
 26  ω     26.00  52.00   0.50    0.27    --  105.50 -45.00 -60.00   52
 27  ω     25.00  54.00   0.50    0.27    --  105.50 -45.00   0.00   58
 28  ω     25.00  50.00   0.50    0.27    --  105.50 -45.00  30.00   50
 29  ω     25.00  53.00   0.50    0.27    --  105.50 -45.00  60.00   56
 30  ω     40.00  96.00   0.50    0.27    --  113.15 -95.00 120.00  112
 31  ω     31.00  83.00   0.50    0.27    --  105.50-125.00 120.00  104
 32  ω     56.00  96.00   0.50    0.27    --  105.50 -95.00  30.00   80
 33  ω     85.00 112.00   0.50    0.27    --  113.15-125.00 -60.00   54
 34  ω     20.00 104.00   0.50    0.27    --   46.07-125.00-180.00  168
 35  ω     33.00 103.00   0.50    0.27    --  105.50 -95.00-150.00  140
 36  ω     46.00  88.00   0.50    0.27    --  113.15 -95.00-180.00   84
 37  ω    103.00 128.00   0.50    0.27    --  113.15  28.00 -93.00   50
 38  ω    119.00 175.00   0.50    0.27    --  105.50  45.00-180.00  112
 39  ω     86.00 116.00   0.50    0.27    --  105.50  45.00-180.00   60
 40  ω     79.00 131.00   0.50    0.27    --  105.50  28.00 -93.00  104
 41  ω    141.00 173.00   0.50    0.27    --  105.50  28.00 -93.00   64
 42  ω     10.00 129.00   0.50    0.27    --   46.07  28.00 -93.00  238
 43  ω     75.00 104.00   0.50    0.27    --  105.50  77.00   0.00   58
 44  ω    118.00 176.00   0.50    0.27    --  113.15  45.00 150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139852000
_diffrn_orient_matrix_UB_12      -0.0704548000
_diffrn_orient_matrix_UB_13      0.0315432000
_diffrn_orient_matrix_UB_21      0.1794550000
_diffrn_orient_matrix_UB_22      0.0023623000
_diffrn_orient_matrix_UB_23      0.0032466000
_diffrn_orient_matrix_UB_31      0.0146772000
_diffrn_orient_matrix_UB_32      0.0556707000
_diffrn_orient_matrix_UB_33      0.0793372000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7546
_reflns_number_total             10206
_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 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         10206
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.046
_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)+(0.1332P)²+2.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2557
_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
 C24A-C25A = C25A-C26A = C26A-C27A = C27A-C28A
 1.45 with sigma of 0.02
 C24B-C25B = C25B-C26B = C26B-C27B = C27B-C28B
 1.45 with sigma of 0.02
 C29A-C30A = C30A-C31A = C31A-C32A = C32A-C33A
 1.45 with sigma of 0.02
 C29B-C30B = C30B-C31B = C31B-C32B = C32B-C33B
 1.45 with sigma of 0.02
 C40-F1A = C40-F1B = C40-F2A = C40-F2B = C40-F3A = C40-F3B
 1.33 with sigma of 0.02
 C41-F4A = C41-F4B = C41-F5A = C41-F5B = C41-F6A = C41-F6B
 1.33 with sigma of 0.02
 C48-F7A = C48-F7B = C48-F8A = C48-F8B = C48-F9A = C48-F9B
 1.33 with sigma of 0.02
 C49-F10A = C49-F10B = C49-F11A = C49-F11B = C49-F12A = C49-F12B
 1.33 with sigma of 0.02
 C23-C25A = C24A-C26A = C25A-C27A = C26A-C28A
 2.5 with sigma of 0.04
 C23-C25B = C24B-C26B = C25B-C27B = C26B-C28B
 2.5 with sigma of 0.04
 C29A-C31A = C30A-C32A = C29B-C31B = C30B-C32B = C31A-C33A = C31B-C33B
 2.5 with sigma of 0.04
 F1A-F2A = F2A-F3A = F3A-F1A = F1B-F2B = F2B-F3B = F3B-F1B
 2.05 with sigma of 0.04
 F4A-F5A = F5A-F6A = F6A-F4A = F4B-F5B = F5B-F6B = F6B-F4B
 2.05 with sigma of 0.04
 F7A-F8A = F8A-F9A = F9A-F7A = F7B-F8B = F8B-F9B = F9B-F7B
 2.05 with sigma of 0.04
 F10A-F11A = F11A-F12A = F12A-F10A = F10B-F11B = F11B-F12B = F12B-F10B
 2.05 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F3B) = Uanis(F1B) = Uanis(F2B) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A)
Uanis(F5B) = Uanis(F5A) = Uanis(F4A) = Uanis(F4B) = Uanis(F6A) = Uanis(F6B)
Uanis(F8A) = Uanis(F7A) = Uanis(F9A) = Uanis(F8B) = Uanis(F7B) = Uanis(F9B)
Uanis(F11B) = Uanis(F10A) = Uanis(F10B) = Uanis(F11A) = Uanis(F12A) =
Uanis(F12B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H23B)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(4)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(4)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(5)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C23(H23A), C23(H23B)
6.b Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C29A(H29A,
 H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,H32B), C24B(H24C,H24D),
 C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C29B(H29C,H29D), C30B(H30C,
 H30D), C31B(H31C,H31D), C32B(H32C,H32D)
6.c Me refined with riding coordinates:
 C28A(H28A,H28B,H28C), C33A(H33A,H33B,H33C), C28B(H28D,H28E,H28F), C33B(H33D,
 H33E,H33F)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C16(H16), C18(H18), C20(H20), C35(H35), C37(H37),
 C39(H39), C43(H43), C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59),
  C61(H61), C63(H63)
6.e Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C)
;
_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
F1A F 0.3602(8) 0.4110(6) 0.0429(3) 0.1159(10) Uani 0.472(5) 1 d D . P A 1
F2A F 0.2222(10) 0.2960(5) -0.0124(4) 0.1159(10) Uani 0.472(5) 1 d D . P A 1
F3A F 0.1890(12) 0.4046(7) -0.0253(5) 0.1159(10) Uani 0.472(5) 1 d D . P A 1
F4A F -0.2531(9) 0.4934(6) 0.1206(4) 0.0880(7) Uani 0.431(8) 1 d D . P B 1
F5A F -0.2660(9) 0.4995(6) 0.2212(5) 0.0880(7) Uani 0.431(8) 1 d D . P B 1
F6A F -0.3605(8) 0.3929(5) 0.1525(5) 0.0880(7) Uani 0.431(8) 1 d D . P B 1
F7A F 0.8556(9) -0.0805(4) 0.4151(5) 0.1167(11) Uani 0.535(5) 1 d D . P C 1
F8A F 0.9210(9) 0.0212(5) 0.3852(4) 0.1167(11) Uani 0.535(5) 1 d D . P C 1
F9A F 0.8570(7) 0.0310(4) 0.4946(4) 0.1167(11) Uani 0.535(5) 1 d D . P C 1
F10A F 0.2904(10) -0.1841(4) 0.2773(5) 0.1289(12) Uani 0.573(8) 1 d D . P D 1
F11A F 0.2539(9) -0.1757(4) 0.3873(5) 0.1289(12) Uani 0.573(8) 1 d D . P D 1
F12A F 0.1231(8) -0.1187(3) 0.3418(6) 0.1289(12) Uani 0.573(8) 1 d D . P D 1
F1B F 0.3600(8) 0.3552(6) 0.0264(3) 0.1159(10) Uani 0.528(5) 1 d D . P A 2
F2B F 0.1484(9) 0.3038(5) -0.0331(3) 0.1159(10) Uani 0.528(5) 1 d D . P A 2
F3B F 0.1610(11) 0.4207(6) -0.0135(4) 0.1159(10) Uani 0.528(5) 1 d D . P A 2
F4B F -0.3024(7) 0.4627(4) 0.1077(3) 0.0880(7) Uani 0.569(8) 1 d D . P B 2
F5B F -0.2295(7) 0.5043(5) 0.2348(4) 0.0880(7) Uani 0.569(8) 1 d D . P B 2
F6B F -0.3552(6) 0.3918(4) 0.1839(4) 0.0880(7) Uani 0.569(8) 1 d D . P B 2
F7B F 0.8496(10) -0.0852(5) 0.3770(5) 0.1167(11) Uani 0.465(5) 1 d D . P C 2
F8B F 0.9259(10) 0.0389(5) 0.4215(5) 0.1167(11) Uani 0.465(5) 1 d D . P C 2
F9B F 0.8241(8) -0.0290(5) 0.4887(4) 0.1167(11) Uani 0.465(5) 1 d D . P C 2
F10B F 0.3291(12) -0.1976(5) 0.3083(7) 0.1289(12) Uani 0.427(8) 1 d D . P D 2
F11B F 0.2522(13) -0.1494(5) 0.4105(6) 0.1289(12) Uani 0.427(8) 1 d D . P D 2
F12B F 0.1463(13) -0.1284(5) 0.3002(7) 0.1289(12) Uani 0.427(8) 1 d D . P D 2
O1 O 0.0750(3) 0.20126(14) 0.14981(12) 0.0612(6) Uani 1 1 d . . . . .
O2 O 0.4040(3) 0.05513(13) 0.22623(13) 0.0624(6) Uani 1 1 d . . . . .
O3 O -0.0743(3) 0.71027(13) 0.46928(14) 0.0616(6) Uani 1 1 d . . . . .
O4 O 0.1759(4) 0.82135(14) 0.71108(14) 0.0754(8) Uani 1 1 d . . . . .
O5 O 0.7566(4) 0.4011(2) 0.90424(14) 0.0989(11) Uani 1 1 d . . . . .
O6 O 1.0964(3) 0.32255(19) 0.71486(16) 0.0837(9) Uani 1 1 d . . . . .
N1 N 0.2434(3) 0.12886(15) 0.18568(14) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.1732(4) 0.19637(18) 0.19620(16) 0.0473(7) Uani 1 1 d . . . . .
C2 C 0.2238(3) 0.25993(16) 0.26485(15) 0.0402(6) Uani 1 1 d . . . . .
C3 C 0.3061(3) 0.24376(15) 0.32482(15) 0.0377(6) Uani 1 1 d . . . . .
C4 C 0.3541(3) 0.16931(16) 0.31542(16) 0.0420(6) Uani 1 1 d . . . . .
C5 C 0.3379(4) 0.11286(17) 0.24065(17) 0.0484(7) Uani 1 1 d . . . . .
C6 C 0.1812(3) 0.33439(16) 0.27397(15) 0.0398(6) Uani 1 1 d . . . . .
C7 C 0.2080(3) 0.38930(16) 0.34361(15) 0.0388(6) Uani 1 1 d . . . . .
H7 H 0.174632 0.438289 0.349486 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2813(3) 0.37494(15) 0.40438(14) 0.0350(6) Uani 1 1 d . . . . .
C9 C 0.3386(3) 0.30214(15) 0.39436(14) 0.0351(6) Uani 1 1 d . . . . .
C10 C 0.4270(3) 0.28598(15) 0.45322(14) 0.0362(6) Uani 1 1 d . . . . .
C11 C 0.4656(3) 0.21178(16) 0.44234(16) 0.0417(6) Uani 1 1 d . . . . .
H11 H 0.519914 0.200369 0.481607 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4276(3) 0.15265(16) 0.37545(16) 0.0434(6) Uani 1 1 d . . . . .
C13 C 0.3035(3) 0.43213(15) 0.47827(14) 0.0352(6) Uani 1 1 d . . . . .
C14 C 0.2379(3) 0.50025(15) 0.49321(15) 0.0385(6) Uani 1 1 d . . . . .
H14 H 0.176093 0.509612 0.455005 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2592(3) 0.55689(15) 0.56333(15) 0.0377(6) Uani 1 1 d . . . . .
C16 C 0.3526(3) 0.54232(16) 0.61791(15) 0.0408(6) Uani 1 1 d . . . . .
H16 H 0.369382 0.579238 0.664877 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4240(3) 0.47381(16) 0.60568(15) 0.0387(6) Uani 1 1 d . . . . .
C18 C 0.5257(3) 0.46153(16) 0.66142(15) 0.0417(6) Uani 1 1 d . . . . .
H18 H 0.541030 0.498338 0.708466 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6024(3) 0.39706(16) 0.64825(15) 0.0408(6) Uani 1 1 d . . . . .
C20 C 0.5713(3) 0.33990(16) 0.57891(15) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.622202 0.295275 0.569926 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4678(3) 0.34761(15) 0.52369(14) 0.0363(6) Uani 1 1 d . . . . .
C22 C 0.3981(3) 0.41699(15) 0.53567(14) 0.0346(6) Uani 1 1 d . . . . .
C23 C 0.2152(5) 0.0689(2) 0.11110(19) 0.0645(9) Uani 1 1 d D . . . .
H23A H 0.143515 0.091543 0.082896 0.077 Uiso 0.505(10) 1 calc R U P E 1
H23B H 0.280211 0.028701 0.116281 0.077 Uiso 0.495(10) 1 calc R U P E 2
C24A C 0.1241(11) -0.0033(5) 0.1122(5) 0.066(2) Uani 0.505(10) 1 d D . P E 1
H24A H 0.188648 -0.029994 0.138621 0.080 Uiso 0.505(10) 1 calc R U P E 1
H24B H 0.101761 -0.036511 0.060973 0.080 Uiso 0.505(10) 1 calc R U P E 1
C25A C -0.0276(19) 0.0038(11) 0.1472(12) 0.082(5) Uani 0.505(10) 1 d D . P E 1
H25A H -0.003260 0.036333 0.198536 0.099 Uiso 0.505(10) 1 calc R U P E 1
H25B H -0.088855 0.032633 0.121671 0.099 Uiso 0.505(10) 1 calc R U P E 1
C26A C -0.131(3) -0.0672(15) 0.1489(18) 0.134(10) Uani 0.505(10) 1 d D . P E 1
H26A H -0.148568 -0.101741 0.098032 0.161 Uiso 0.505(10) 1 calc R U P E 1
H26B H -0.072956 -0.093862 0.178012 0.161 Uiso 0.505(10) 1 calc R U P E 1
C27A C -0.2839(16) -0.0599(9) 0.1781(9) 0.100(4) Uani 0.505(10) 1 d D . P E 1
H27A H -0.268489 -0.019028 0.225589 0.119 Uiso 0.505(10) 1 calc R U P E 1
H27B H -0.348484 -0.041382 0.144093 0.119 Uiso 0.505(10) 1 calc R U P E 1
C28A C -0.374(4) -0.1280(17) 0.190(2) 0.163(12) Uani 0.505(10) 1 d D . P E 1
H28A H -0.471890 -0.114471 0.209221 0.245 Uiso 0.505(10) 1 calc R U P E 1
H28B H -0.394583 -0.168809 0.143106 0.245 Uiso 0.505(10) 1 calc R U P E 1
H28C H -0.314191 -0.146345 0.225006 0.245 Uiso 0.505(10) 1 calc R U P E 1
C29A C 0.3647(12) 0.0666(5) 0.0681(4) 0.069(2) Uani 0.505(10) 1 d D . P E 1
H29A H 0.437994 0.040622 0.090876 0.083 Uiso 0.505(10) 1 calc R U P E 1
H29B H 0.334590 0.033216 0.017390 0.083 Uiso 0.505(10) 1 calc R U P E 1
C30A C 0.452(2) 0.1407(12) 0.0626(14) 0.083(6) Uani 0.505(10) 1 d D . P E 1
H30A H 0.378004 0.167817 0.041906 0.100 Uiso 0.505(10) 1 calc R U P E 1
H30B H 0.486731 0.173114 0.113231 0.100 Uiso 0.505(10) 1 calc R U P E 1
C31A C 0.5909(18) 0.1381(11) 0.0189(9) 0.096(4) Uani 0.505(10) 1 d D . P E 1
H31A H 0.662654 0.108596 0.038098 0.115 Uiso 0.505(10) 1 calc R U P E 1
H31B H 0.555239 0.107685 -0.032161 0.115 Uiso 0.505(10) 1 calc R U P E 1
C32A C 0.682(4) 0.2097(19) 0.016(2) 0.150(10) Uani 0.505(10) 1 d D . P E 1
H32A H 0.729356 0.236255 0.066041 0.181 Uiso 0.505(10) 1 calc R U P E 1
H32B H 0.606944 0.242404 0.004169 0.181 Uiso 0.505(10) 1 calc R U P E 1
C33A C 0.806(4) 0.211(2) -0.0337(18) 0.142(8) Uani 0.505(10) 1 d D . P E 1
H33A H 0.851699 0.265056 -0.027045 0.213 Uiso 0.505(10) 1 calc R U P E 1
H33B H 0.886522 0.182168 -0.022337 0.213 Uiso 0.505(10) 1 calc R U P E 1
H33C H 0.763094 0.188369 -0.084722 0.213 Uiso 0.505(10) 1 calc R U P E 1
C24B C 0.0458(13) 0.0257(5) 0.1002(4) 0.069(3) Uani 0.495(10) 1 d D . P E 2
H24C H -0.024412 0.061149 0.090016 0.083 Uiso 0.495(10) 1 calc R U P E 2
H24D H 0.038486 -0.018622 0.055461 0.083 Uiso 0.495(10) 1 calc R U P E 2
C25B C -0.015(2) -0.0036(14) 0.1592(13) 0.100(7) Uani 0.495(10) 1 d D . P E 2
H25C H -0.029082 0.041709 0.200312 0.120 Uiso 0.495(10) 1 calc R U P E 2
H25D H 0.066430 -0.029223 0.176878 0.120 Uiso 0.495(10) 1 calc R U P E 2
C26B C -0.162(3) -0.0580(14) 0.1454(11) 0.122(9) Uani 0.495(10) 1 d D . P E 2
H26C H -0.238922 -0.035246 0.120960 0.147 Uiso 0.495(10) 1 calc R U P E 2
H26D H -0.142412 -0.105738 0.108845 0.147 Uiso 0.495(10) 1 calc R U P E 2
C27B C -0.239(2) -0.0821(12) 0.2033(8) 0.121(6) Uani 0.495(10) 1 d D . P E 2
H27C H -0.266490 -0.035559 0.239125 0.146 Uiso 0.495(10) 1 calc R U P E 2
H27D H -0.164338 -0.104338 0.229266 0.146 Uiso 0.495(10) 1 calc R U P E 2
C28B C -0.382(2) -0.1390(15) 0.1795(18) 0.115(8) Uani 0.495(10) 1 d D . P E 2
H28D H -0.423950 -0.151022 0.222509 0.173 Uiso 0.495(10) 1 calc R U P E 2
H28E H -0.459212 -0.117305 0.155177 0.173 Uiso 0.495(10) 1 calc R U P E 2
H28F H -0.356743 -0.186297 0.145288 0.173 Uiso 0.495(10) 1 calc R U P E 2
C29B C 0.2803(12) 0.0953(6) 0.0542(4) 0.070(3) Uani 0.495(10) 1 d D . P E 2
H29C H 0.215226 0.132526 0.043502 0.084 Uiso 0.495(10) 1 calc R U P E 2
H29D H 0.269850 0.050543 0.009702 0.084 Uiso 0.495(10) 1 calc R U P E 2
C30B C 0.443(2) 0.1322(15) 0.0644(11) 0.098(8) Uani 0.495(10) 1 d D . P E 2
H30C H 0.448898 0.181147 0.104232 0.118 Uiso 0.495(10) 1 calc R U P E 2
H30D H 0.505225 0.098581 0.083478 0.118 Uiso 0.495(10) 1 calc R U P E 2
C31B C 0.5250(19) 0.1507(13) 0.0046(9) 0.102(5) Uani 0.495(10) 1 d D . P E 2
H31C H 0.463332 0.184224 -0.014614 0.123 Uiso 0.495(10) 1 calc R U P E 2
H31D H 0.520376 0.101755 -0.035139 0.123 Uiso 0.495(10) 1 calc R U P E 2
C32B C 0.687(3) 0.188(2) 0.0161(19) 0.177(16) Uani 0.495(10) 1 d D . P E 2
H32C H 0.748169 0.156617 0.039024 0.212 Uiso 0.495(10) 1 calc R U P E 2
H32D H 0.690902 0.238808 0.052651 0.212 Uiso 0.495(10) 1 calc R U P E 2
C33B C 0.769(5) 0.200(3) -0.047(2) 0.24(3) Uani 0.495(10) 1 d D . P E 2
H33D H 0.875631 0.225216 -0.029410 0.363 Uiso 0.495(10) 1 calc R U P E 2
H33E H 0.772427 0.150163 -0.082974 0.363 Uiso 0.495(10) 1 calc R U P E 2
H33F H 0.714810 0.232855 -0.069265 0.363 Uiso 0.495(10) 1 calc R U P E 2
C34 C 0.1128(3) 0.35974(17) 0.21172(15) 0.0432(6) Uani 1 1 d . . . . .
C35 C 0.1914(4) 0.3546(2) 0.14798(17) 0.0535(8) Uani 1 1 d . . . . .
H35 H 0.287604 0.334715 0.143902 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1283(4) 0.3789(2) 0.09053(18) 0.0612(9) Uani 1 1 d . . . . .
C37 C -0.0130(4) 0.4087(2) 0.09533(19) 0.0617(9) Uani 1 1 d . . . . .
H37 H -0.056195 0.424279 0.055920 0.074 Uiso 1 1 calc R U . . .
C38 C -0.0887(4) 0.4151(2) 0.15898(18) 0.0580(8) Uani 1 1 d . . . . .
C39 C -0.0254(4) 0.39159(18) 0.21708(16) 0.0485(7) Uani 1 1 d . . . . .
H39 H -0.077556 0.397491 0.260597 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2115(5) 0.3703(4) 0.0231(2) 0.0963(15) Uani 1 1 d D . . . .
C41 C -0.2410(5) 0.4457(3) 0.1660(2) 0.0762(11) Uani 1 1 d D . . . .
C42 C 0.4662(4) 0.07389(17) 0.37473(17) 0.0470(7) Uani 1 1 d . . . . .
C43 C 0.6164(4) 0.06523(19) 0.39574(19) 0.0555(8) Uani 1 1 d . . . . .
H43 H 0.695272 0.108501 0.407959 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6526(5) -0.0069(2) 0.3991(2) 0.0668(9) Uani 1 1 d . . . . .
C45 C 0.5397(5) -0.0702(2) 0.3819(2) 0.0722(10) Uani 1 1 d . . . . .
H45 H 0.565007 -0.118814 0.384143 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3879(5) -0.0626(2) 0.3610(2) 0.0688(10) Uani 1 1 d . . . . .
C47 C 0.3509(4) 0.00927(18) 0.3578(2) 0.0582(8) Uani 1 1 d . . . . .
H47 H 0.247266 0.014342 0.344096 0.070 Uiso 1 1 calc R U . . .
C48 C 0.8128(7) -0.0151(3) 0.4220(3) 0.0965(14) Uani 1 1 d D . . . .
C49 C 0.2725(7) -0.1321(3) 0.3408(4) 0.1080(17) Uani 1 1 d D . . . .
C50 C 0.1864(3) 0.63010(15) 0.57499(16) 0.0395(6) Uani 1 1 d . . . . .
C51 C 0.0860(3) 0.63994(16) 0.51965(17) 0.0434(6) Uani 1 1 d . . . . .
H51 H 0.060409 0.599088 0.475577 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0221(4) 0.70913(17) 0.52792(18) 0.0471(7) Uani 1 1 d . . . . .
C53 C 0.0553(4) 0.76918(17) 0.59289(19) 0.0513(7) Uani 1 1 d . . . . .
H53 H 0.012577 0.815930 0.598832 0.062 Uiso 1 1 calc R U . . .
C54 C 0.1528(4) 0.75924(18) 0.64917(18) 0.0522(7) Uani 1 1 d . . . . .
C55 C 0.2195(4) 0.69130(17) 0.64100(17) 0.0470(7) Uani 1 1 d . . . . .
H55 H 0.286839 0.686239 0.679605 0.056 Uiso 1 1 calc R U . . .
C56 C -0.1090(5) 0.7835(2) 0.4631(2) 0.0672(10) Uani 1 1 d . . . . .
H56A H -0.175133 0.775622 0.417809 0.101 Uiso 1 1 calc R U . . .
H56B H -0.012204 0.816482 0.461926 0.101 Uiso 1 1 calc R U . . .
H56C H -0.163179 0.808482 0.505388 0.101 Uiso 1 1 calc R U . . .
C57 C 0.2625(5) 0.8142(2) 0.7743(2) 0.0717(11) Uani 1 1 d . . . . .
H57A H 0.364061 0.799406 0.760751 0.108 Uiso 1 1 calc R U . . .
H57B H 0.205745 0.774486 0.792616 0.108 Uiso 1 1 calc R U . . .
H57C H 0.276917 0.863651 0.812738 0.108 Uiso 1 1 calc R U . . .
C58 C 0.7164(4) 0.38628(17) 0.70545(16) 0.0440(6) Uani 1 1 d . . . . .
C59 C 0.6783(4) 0.4010(2) 0.77904(17) 0.0542(8) Uani 1 1 d . . . . .
H59 H 0.582899 0.418831 0.792731 0.065 Uiso 1 1 calc R U . . .
C60 C 0.7827(4) 0.3890(2) 0.83122(18) 0.0632(9) Uani 1 1 d . . . . .
C61 C 0.9247(4) 0.3635(2) 0.8125(2) 0.0638(9) Uani 1 1 d . . . . .
H61 H 0.995024 0.355971 0.848709 0.077 Uiso 1 1 calc R U . . .
C62 C 0.9615(4) 0.3492(2) 0.74001(19) 0.0574(8) Uani 1 1 d . . . . .
C63 C 0.8567(4) 0.36043(19) 0.68634(17) 0.0503(7) Uani 1 1 d . . . . .
H63 H 0.882232 0.350263 0.636902 0.060 Uiso 1 1 calc R U . . .
C64 C 0.6004(6) 0.4045(5) 0.9224(3) 0.134(3) Uani 1 1 d . . . . .
H64A H 0.534900 0.357061 0.893690 0.201 Uiso 1 1 calc R U . . .
H64B H 0.563316 0.449032 0.911295 0.201 Uiso 1 1 calc R U . . .
H64C H 0.595435 0.409587 0.974891 0.201 Uiso 1 1 calc R U . . .
C65 C 1.2036(6) 0.3062(4) 0.7655(3) 0.1091(19) Uani 1 1 d . . . . .
H65A H 1.292293 0.286850 0.740076 0.164 Uiso 1 1 calc R U . . .
H65B H 1.152413 0.267083 0.786228 0.164 Uiso 1 1 calc R U . . .
H65C H 1.239976 0.353466 0.805149 0.164 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
F1A C40 1.379(9) . ?
F2A C40 1.337(9) . ?
F3A C40 1.256(10) . ?
F4A C41 1.381(8) . ?
F5A C41 1.255(10) . ?
F6A C41 1.281(8) . ?
F7A C48 1.252(8) . ?
F8A C48 1.395(9) . ?
F9A C48 1.395(8) . ?
F10A C49 1.327(9) . ?
F11A C49 1.334(9) . ?
F12A C49 1.338(9) . ?
F1B C40 1.343(7) . ?
F2B C40 1.392(9) . ?
F3B C40 1.379(9) . ?
F4B C41 1.324(6) . ?
F5B C41 1.415(8) . ?
F6B C41 1.419(8) . ?
F7B C48 1.393(9) . ?
F8B C48 1.296(10) . ?
F9B C48 1.350(8) . ?
F10B C49 1.331(10) . ?
F11B C49 1.446(11) . ?
F12B C49 1.319(10) . ?
O1 C1 1.216(4) . ?
O2 C5 1.216(4) . ?
O3 C52 1.356(4) . ?
O3 C56 1.423(4) . ?
O4 C54 1.361(4) . ?
O4 C57 1.421(5) . ?
O5 C60 1.366(4) . ?
O5 C64 1.410(6) . ?
O6 C62 1.366(4) . ?
O6 C65 1.411(5) . ?
N1 C1 1.392(4) . ?
N1 C5 1.401(4) . ?
N1 C23 1.503(4) . ?
C1 C2 1.476(4) . ?
C2 C3 1.422(4) . ?
C2 C6 1.400(4) . ?
C3 C4 1.418(4) . ?
C3 C9 1.425(4) . ?
C4 C5 1.479(4) . ?
C4 C12 1.392(4) . ?
C6 C7 1.396(4) . ?
C6 C34 1.493(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.383(4) . ?
C8 C9 1.424(4) . ?
C8 C13 1.472(4) . ?
C9 C10 1.431(4) . ?
C10 C11 1.379(4) . ?
C10 C21 1.470(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.400(4) . ?
C12 C42 1.493(4) . ?
C13 C14 1.376(4) . ?
C13 C22 1.430(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.415(4) . ?
C15 C16 1.377(4) . ?
C15 C50 1.494(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.412(4) . ?
C17 C18 1.417(4) . ?
C17 C22 1.416(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.373(4) . ?
C19 C20 1.411(4) . ?
C19 C58 1.492(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(4) . ?
C21 C22 1.418(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24A 1.444(9) . ?
C23 C29A 1.554(10) . ?
C23 C24B 1.547(11) . ?
C23 C29B 1.403(9) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A C25A 1.496(14) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A C26A 1.479(17) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A C27A 1.459(18) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A C28A 1.448(17) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A H28C 0.9700 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A C30A 1.486(16) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A C31A 1.481(15) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A C32A 1.447(19) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A C33A 1.455(17) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A H33C 0.9700 . ?
C24B H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B C25B 1.454(16) . ?
C25B H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B C26B 1.471(16) . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B C27B 1.444(15) . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B C28B 1.468(15) . ?
C28B H28D 0.9700 . ?
C28B H28E 0.9700 . ?
C28B H28F 0.9700 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B C30B 1.462(16) . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B C31B 1.451(15) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B C32B 1.456(18) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B C33B 1.463(18) . ?
C33B H33D 0.9700 . ?
C33B H33E 0.9700 . ?
C33B H33F 0.9700 . ?
C34 C35 1.393(4) . ?
C34 C39 1.379(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.387(5) . ?
C36 C37 1.385(5) . ?
C36 C40 1.469(5) . ?
C37 H37 0.9400 . ?
C37 C38 1.376(5) . ?
C38 C39 1.390(4) . ?
C38 C41 1.481(5) . ?
C39 H39 0.9400 . ?
C42 C43 1.375(5) . ?
C42 C47 1.391(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.390(5) . ?
C44 C45 1.362(6) . ?
C44 C48 1.464(6) . ?
C45 H45 0.9400 . ?
C45 C46 1.382(6) . ?
C46 C47 1.388(5) . ?
C46 C49 1.452(6) . ?
C47 H47 0.9400 . ?
C50 C51 1.386(4) . ?
C50 C55 1.404(4) . ?
C51 H51 0.9400 . ?
C51 C52 1.395(4) . ?
C52 C53 1.381(5) . ?
C53 H53 0.9400 . ?
C53 C54 1.386(5) . ?
C54 C55 1.388(4) . ?
C55 H55 0.9400 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 C59 1.400(4) . ?
C58 C63 1.376(4) . ?
C59 H59 0.9400 . ?
C59 C60 1.380(5) . ?
C60 C61 1.386(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.377(5) . ?
C62 C63 1.396(4) . ?
C63 H63 0.9400 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C52 O3 C56 118.5(3) . . ?
C54 O4 C57 118.2(3) . . ?
C60 O5 C64 117.0(3) . . ?
C62 O6 C65 118.3(4) . . ?
C1 N1 C5 124.0(2) . . ?
C1 N1 C23 118.2(3) . . ?
C5 N1 C23 117.8(3) . . ?
O1 C1 N1 120.1(3) . . ?
O1 C1 C2 122.7(3) . . ?
N1 C1 C2 117.1(3) . . ?
C3 C2 C1 119.5(3) . . ?
C6 C2 C1 120.9(3) . . ?
C6 C2 C3 119.4(2) . . ?
C2 C3 C9 119.9(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 C9 120.2(2) . . ?
C3 C4 C5 119.6(3) . . ?
C12 C4 C3 119.5(2) . . ?
C12 C4 C5 120.7(3) . . ?
O2 C5 N1 120.5(3) . . ?
O2 C5 C4 122.4(3) . . ?
N1 C5 C4 117.1(3) . . ?
C2 C6 C34 123.2(2) . . ?
C7 C6 C2 119.4(3) . . ?
C7 C6 C34 117.4(2) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 C13 122.6(2) . . ?
C9 C8 C13 119.1(2) . . ?
C3 C9 C10 119.2(2) . . ?
C8 C9 C3 119.6(2) . . ?
C8 C9 C10 121.2(2) . . ?
C9 C10 C21 119.2(2) . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 C21 122.5(2) . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C4 C12 C11 119.5(3) . . ?
C4 C12 C42 124.3(3) . . ?
C11 C12 C42 116.3(3) . . ?
C14 C13 C8 121.9(2) . . ?
C14 C13 C22 119.2(2) . . ?
C22 C13 C8 118.9(2) . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(3) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C50 120.1(2) . . ?
C16 C15 C14 117.2(2) . . ?
C16 C15 C50 122.7(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 C22 119.7(2) . . ?
C22 C17 C18 118.9(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C58 121.5(2) . . ?
C20 C19 C58 119.7(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C10 122.2(2) . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 C10 118.9(2) . . ?
C17 C22 C13 118.5(2) . . ?
C17 C22 C21 119.7(2) . . ?
C21 C22 C13 121.7(2) . . ?
N1 C23 H23A 103.3 . . ?
N1 C23 H23B 103.4 . . ?
N1 C23 C29A 111.4(4) . . ?
N1 C23 C24B 110.4(4) . . ?
C24A C23 N1 113.7(4) . . ?
C24A C23 H23A 103.3 . . ?
C24A C23 C29A 119.5(5) . . ?
C29A C23 H23A 103.3 . . ?
C24B C23 H23B 103.4 . . ?
C29B C23 N1 113.2(4) . . ?
C29B C23 H23B 103.4 . . ?
C29B C23 C24B 120.8(6) . . ?
C23 C24A H24A 108.3 . . ?
C23 C24A H24B 108.3 . . ?
C23 C24A C25A 116.1(10) . . ?
H24A C24A H24B 107.4 . . ?
C25A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
C24A C25A H25A 107.3 . . ?
C24A C25A H25B 107.3 . . ?
H25A C25A H25B 106.9 . . ?
C26A C25A C24A 119.9(15) . . ?
C26A C25A H25A 107.3 . . ?
C26A C25A H25B 107.3 . . ?
C25A C26A H26A 107.5 . . ?
C25A C26A H26B 107.5 . . ?
H26A C26A H26B 107.0 . . ?
C27A C26A C25A 119(2) . . ?
C27A C26A H26A 107.5 . . ?
C27A C26A H26B 107.5 . . ?
C26A C27A H27A 107.6 . . ?
C26A C27A H27B 107.6 . . ?
H27A C27A H27B 107.1 . . ?
C28A C27A C26A 118.7(19) . . ?
C28A C27A H27A 107.6 . . ?
C28A C27A H27B 107.6 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23 C29A H29A 107.4 . . ?
C23 C29A H29B 107.4 . . ?
H29A C29A H29B 107.0 . . ?
C30A C29A C23 119.5(9) . . ?
C30A C29A H29A 107.4 . . ?
C30A C29A H29B 107.4 . . ?
C29A C30A H30A 107.5 . . ?
C29A C30A H30B 107.5 . . ?
H30A C30A H30B 107.0 . . ?
C31A C30A C29A 119.5(16) . . ?
C31A C30A H30A 107.5 . . ?
C31A C30A H30B 107.5 . . ?
C30A C31A H31A 107.2 . . ?
C30A C31A H31B 107.2 . . ?
H31A C31A H31B 106.9 . . ?
C32A C31A C30A 120.3(18) . . ?
C32A C31A H31A 107.2 . . ?
C32A C31A H31B 107.2 . . ?
C31A C32A H32A 106.6 . . ?
C31A C32A H32B 106.6 . . ?
C31A C32A C33A 123(3) . . ?
H32A C32A H32B 106.6 . . ?
C33A C32A H32A 106.6 . . ?
C33A C32A H32B 106.6 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C23 C24B H24C 107.5 . . ?
C23 C24B H24D 107.5 . . ?
H24C C24B H24D 107.0 . . ?
C25B C24B C23 119.2(11) . . ?
C25B C24B H24C 107.5 . . ?
C25B C24B H24D 107.5 . . ?
C24B C25B H25C 107.2 . . ?
C24B C25B H25D 107.2 . . ?
C24B C25B C26B 120.4(19) . . ?
H25C C25B H25D 106.9 . . ?
C26B C25B H25C 107.2 . . ?
C26B C25B H25D 107.2 . . ?
C25B C26B H26C 106.5 . . ?
C25B C26B H26D 106.5 . . ?
H26C C26B H26D 106.5 . . ?
C27B C26B C25B 123.4(17) . . ?
C27B C26B H26C 106.5 . . ?
C27B C26B H26D 106.5 . . ?
C26B C27B H27C 108.2 . . ?
C26B C27B H27D 108.2 . . ?
C26B C27B C28B 116.4(16) . . ?
H27C C27B H27D 107.3 . . ?
C28B C27B H27C 108.2 . . ?
C28B C27B H27D 108.2 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C23 C29B H29C 107.4 . . ?
C23 C29B H29D 107.4 . . ?
C23 C29B C30B 119.7(11) . . ?
H29C C29B H29D 106.9 . . ?
C30B C29B H29C 107.4 . . ?
C30B C29B H29D 107.4 . . ?
C29B C30B H30C 106.7 . . ?
C29B C30B H30D 106.7 . . ?
H30C C30B H30D 106.6 . . ?
C31B C30B C29B 122.6(17) . . ?
C31B C30B H30C 106.7 . . ?
C31B C30B H30D 106.7 . . ?
C30B C31B H31C 106.9 . . ?
C30B C31B H31D 106.9 . . ?
C30B C31B C32B 121.7(18) . . ?
H31C C31B H31D 106.7 . . ?
C32B C31B H31C 106.9 . . ?
C32B C31B H31D 106.9 . . ?
C31B C32B H32C 107.3 . . ?
C31B C32B H32D 107.3 . . ?
C31B C32B C33B 120(3) . . ?
H32C C32B H32D 106.9 . . ?
C33B C32B H32C 107.3 . . ?
C33B C32B H32D 107.3 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35 C34 C6 120.4(3) . . ?
C39 C34 C6 121.0(3) . . ?
C39 C34 C35 118.5(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C40 118.9(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 C40 120.1(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 C41 120.4(3) . . ?
C39 C38 C41 118.9(3) . . ?
C34 C39 C38 120.9(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
F1A C40 C36 108.2(4) . . ?
F2A C40 F1A 109.1(6) . . ?
F2A C40 C36 112.9(5) . . ?
F3A C40 F1A 91.0(7) . . ?
F3A C40 F2A 107.4(6) . . ?
F3A C40 C36 125.4(5) . . ?
F1B C40 F2B 98.2(6) . . ?
F1B C40 F3B 123.6(6) . . ?
F1B C40 C36 117.4(4) . . ?
F2B C40 C36 112.0(5) . . ?
F3B C40 F2B 93.9(6) . . ?
F3B C40 C36 108.0(5) . . ?
F4A C41 C38 109.6(4) . . ?
F5A C41 F4A 90.7(6) . . ?
F5A C41 F6A 107.3(6) . . ?
F5A C41 C38 122.3(5) . . ?
F6A C41 F4A 110.1(5) . . ?
F6A C41 C38 114.2(5) . . ?
F4B C41 F5B 116.6(5) . . ?
F4B C41 F6B 106.7(4) . . ?
F4B C41 C38 117.1(4) . . ?
F5B C41 F6B 96.9(5) . . ?
F5B C41 C38 107.3(4) . . ?
F6B C41 C38 110.2(4) . . ?
C43 C42 C12 119.8(3) . . ?
C43 C42 C47 118.7(3) . . ?
C47 C42 C12 121.3(3) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C48 120.0(4) . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 C48 119.4(4) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 C49 117.9(4) . . ?
C47 C46 C49 122.1(4) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
F7A C48 F8A 104.0(6) . . ?
F7A C48 F9A 108.2(5) . . ?
F7A C48 C44 121.8(5) . . ?
F8A C48 C44 110.6(5) . . ?
F9A C48 F8A 99.1(5) . . ?
F9A C48 C44 110.7(5) . . ?
F7B C48 C44 108.2(5) . . ?
F8B C48 F7B 107.3(7) . . ?
F8B C48 F9B 108.1(6) . . ?
F8B C48 C44 119.0(5) . . ?
F9B C48 F7B 99.9(5) . . ?
F9B C48 C44 112.4(5) . . ?
F10A C49 F11A 102.7(5) . . ?
F10A C49 F12A 109.2(7) . . ?
F10A C49 C46 115.0(5) . . ?
F11A C49 F12A 92.7(6) . . ?
F11A C49 C46 119.6(6) . . ?
F12A C49 C46 114.9(4) . . ?
F10B C49 F11B 95.5(7) . . ?
F10B C49 C46 114.5(6) . . ?
F11B C49 C46 103.4(6) . . ?
F12B C49 F10B 108.3(8) . . ?
F12B C49 F11B 118.3(8) . . ?
F12B C49 C46 115.4(6) . . ?
C51 C50 C15 120.4(2) . . ?
C51 C50 C55 118.1(3) . . ?
C55 C50 C15 121.5(3) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
O3 C52 C51 114.9(3) . . ?
O3 C52 C53 124.9(3) . . ?
C53 C52 C51 120.2(3) . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
O4 C54 C53 114.0(3) . . ?
O4 C54 C55 124.5(3) . . ?
C53 C54 C55 121.5(3) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 119.9(3) . . ?
C54 C55 H55 120.0 . . ?
O3 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
O3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C19 119.5(3) . . ?
C63 C58 C19 120.7(3) . . ?
C63 C58 C59 119.7(3) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.4 . . ?
O5 C60 C59 123.8(4) . . ?
O5 C60 C61 114.8(3) . . ?
C59 C60 C61 121.4(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61 120.4 . . ?
O6 C62 C61 124.3(3) . . ?
O6 C62 C63 115.5(3) . . ?
C61 C62 C63 120.2(3) . . ?
C58 C63 C62 120.3(3) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
O5 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
O5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O6 C65 H65A 109.5 . . ?
O6 C65 H65B 109.5 . . ?
O6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
_geom_hbond_publ_flag
C23 H23A O1 0.99 2.19 2.735(4) 113.0 . yes
C23 H23B O2 0.99 2.19 2.735(5) 113.4 . yes
C24A H24A O2 0.98 2.48 3.032(9) 115.4 . yes
C29A H29A O2 0.98 2.53 3.051(9) 113.4 . yes
C24B H24C O1 0.98 2.49 3.015(10) 113.4 . yes
C29B H29C O1 0.98 2.49 3.036(10) 114.7 . yes
C56 H56B F11B 0.97 2.59 3.495(11) 154.6 1_565 yes
C64 H64B F1A 0.97 2.43 3.180(14) 134.3 2_666 yes
C64 H64C F1A 0.97 2.45 3.132(8) 127.2 1_556 yes
C64 H64C F1B 0.97 2.50 3.137(8) 122.8 1_556 yes
C64 H64C F4B 0.97 2.49 3.385(8) 153.0 1_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 163.6(3) . . . . ?
O1 C1 C2 C6 -11.3(5) . . . . ?
O3 C52 C53 C54 178.3(3) . . . . ?
O4 C54 C55 C50 179.2(3) . . . . ?
O5 C60 C61 C62 179.7(4) . . . . ?
O6 C62 C63 C58 179.2(3) . . . . ?
N1 C1 C2 C3 -16.6(4) . . . . ?
N1 C1 C2 C6 168.5(3) . . . . ?
N1 C23 C24A C25A 52.0(14) . . . . ?
N1 C23 C29A C30A -48.2(14) . . . . ?
N1 C23 C24B C25B -47.4(16) . . . . ?
N1 C23 C29B C30B 49.2(16) . . . . ?
C1 N1 C5 O2 -175.1(3) . . . . ?
C1 N1 C5 C4 4.2(5) . . . . ?
C1 N1 C23 C24A -112.8(6) . . . . ?
C1 N1 C23 C29A 108.6(5) . . . . ?
C1 N1 C23 C24B -72.8(6) . . . . ?
C1 N1 C23 C29B 65.9(7) . . . . ?
C1 C2 C3 C4 7.0(4) . . . . ?
C1 C2 C3 C9 -172.4(3) . . . . ?
C1 C2 C6 C7 169.3(3) . . . . ?
C1 C2 C6 C34 -13.0(4) . . . . ?
C2 C3 C4 C5 8.5(4) . . . . ?
C2 C3 C4 C12 -176.8(3) . . . . ?
C2 C3 C9 C8 3.2(4) . . . . ?
C2 C3 C9 C10 -177.5(2) . . . . ?
C2 C6 C7 C8 2.7(4) . . . . ?
C2 C6 C34 C35 -55.3(4) . . . . ?
C2 C6 C34 C39 127.5(3) . . . . ?
C3 C2 C6 C7 -5.6(4) . . . . ?
C3 C2 C6 C34 172.1(3) . . . . ?
C3 C4 C5 O2 165.1(3) . . . . ?
C3 C4 C5 N1 -14.3(4) . . . . ?
C3 C4 C12 C11 -5.6(4) . . . . ?
C3 C4 C12 C42 172.5(3) . . . . ?
C3 C9 C10 C11 -5.6(4) . . . . ?
C3 C9 C10 C21 176.8(2) . . . . ?
C4 C3 C9 C8 -176.1(2) . . . . ?
C4 C3 C9 C10 3.2(4) . . . . ?
C4 C12 C42 C43 127.6(3) . . . . ?
C4 C12 C42 C47 -56.6(4) . . . . ?
C5 N1 C1 O1 -169.3(3) . . . . ?
C5 N1 C1 C2 10.9(5) . . . . ?
C5 N1 C23 C24A 66.6(6) . . . . ?
C5 N1 C23 C29A -72.0(6) . . . . ?
C5 N1 C23 C24B 106.6(6) . . . . ?
C5 N1 C23 C29B -114.6(6) . . . . ?
C5 C4 C12 C11 169.0(3) . . . . ?
C5 C4 C12 C42 -12.9(5) . . . . ?
C6 C2 C3 C4 -178.0(3) . . . . ?
C6 C2 C3 C9 2.6(4) . . . . ?
C6 C7 C8 C9 3.1(4) . . . . ?
C6 C7 C8 C13 -177.5(3) . . . . ?
C6 C34 C35 C36 -179.4(3) . . . . ?
C6 C34 C39 C38 -180.0(3) . . . . ?
C7 C6 C34 C35 122.4(3) . . . . ?
C7 C6 C34 C39 -54.8(4) . . . . ?
C7 C8 C9 C3 -6.0(4) . . . . ?
C7 C8 C9 C10 174.7(2) . . . . ?
C7 C8 C13 C14 6.9(4) . . . . ?
C7 C8 C13 C22 -171.9(2) . . . . ?
C8 C9 C10 C11 173.6(3) . . . . ?
C8 C9 C10 C21 -4.0(4) . . . . ?
C8 C13 C14 C15 -179.0(2) . . . . ?
C8 C13 C22 C17 177.4(2) . . . . ?
C8 C13 C22 C21 -1.5(4) . . . . ?
C9 C3 C4 C5 -172.1(3) . . . . ?
C9 C3 C4 C12 2.5(4) . . . . ?
C9 C8 C13 C14 -173.7(2) . . . . ?
C9 C8 C13 C22 7.5(4) . . . . ?
C9 C10 C11 C12 2.6(4) . . . . ?
C9 C10 C21 C20 -170.6(3) . . . . ?
C9 C10 C21 C22 9.8(4) . . . . ?
C10 C11 C12 C4 3.1(5) . . . . ?
C10 C11 C12 C42 -175.2(3) . . . . ?
C10 C21 C22 C13 -7.0(4) . . . . ?
C10 C21 C22 C17 174.0(2) . . . . ?
C11 C10 C21 C20 11.9(4) . . . . ?
C11 C10 C21 C22 -167.7(3) . . . . ?
C11 C12 C42 C43 -54.2(4) . . . . ?
C11 C12 C42 C47 121.6(3) . . . . ?
C12 C4 C5 O2 -9.6(5) . . . . ?
C12 C4 C5 N1 171.1(3) . . . . ?
C12 C42 C43 C44 176.7(3) . . . . ?
C12 C42 C47 C46 -176.8(3) . . . . ?
C13 C8 C9 C3 174.6(2) . . . . ?
C13 C8 C9 C10 -4.6(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C13 C14 C15 C50 179.0(3) . . . . ?
C14 C13 C22 C17 -1.4(4) . . . . ?
C14 C13 C22 C21 179.6(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C50 C51 6.0(4) . . . . ?
C14 C15 C50 C55 -172.7(3) . . . . ?
C15 C16 C17 C18 177.0(3) . . . . ?
C15 C16 C17 C22 -1.0(4) . . . . ?
C15 C50 C51 C52 -177.1(3) . . . . ?
C15 C50 C55 C54 178.4(3) . . . . ?
C16 C15 C50 C51 -176.2(3) . . . . ?
C16 C15 C50 C55 5.1(4) . . . . ?
C16 C17 C18 C19 -176.2(3) . . . . ?
C16 C17 C22 C13 2.0(4) . . . . ?
C16 C17 C22 C21 -179.0(2) . . . . ?
C17 C18 C19 C20 -3.8(4) . . . . ?
C17 C18 C19 C58 176.5(3) . . . . ?
C18 C17 C22 C13 -176.1(2) . . . . ?
C18 C17 C22 C21 2.9(4) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C18 C19 C58 C59 44.9(4) . . . . ?
C18 C19 C58 C63 -136.6(3) . . . . ?
C19 C20 C21 C10 -175.9(3) . . . . ?
C19 C20 C21 C22 3.7(4) . . . . ?
C19 C58 C59 C60 178.4(3) . . . . ?
C19 C58 C63 C62 -178.9(3) . . . . ?
C20 C19 C58 C59 -134.9(3) . . . . ?
C20 C19 C58 C63 43.7(4) . . . . ?
C20 C21 C22 C13 173.4(2) . . . . ?
C20 C21 C22 C17 -5.6(4) . . . . ?
C21 C10 C11 C12 -179.9(3) . . . . ?
C22 C13 C14 C15 -0.1(4) . . . . ?
C22 C17 C18 C19 1.8(4) . . . . ?
C23 N1 C1 O1 10.1(5) . . . . ?
C23 N1 C1 C2 -169.7(3) . . . . ?
C23 N1 C5 O2 5.5(5) . . . . ?
C23 N1 C5 C4 -175.2(3) . . . . ?
C23 C24A C25A C26A 178.2(19) . . . . ?
C23 C29A C30A C31A -177.4(13) . . . . ?
C23 C24B C25B C26B -167.7(18) . . . . ?
C23 C29B C30B C31B 170.9(18) . . . . ?
C24A C23 C29A C30A 175.9(13) . . . . ?
C24A C25A C26A C27A -175(2) . . . . ?
C25A C26A C27A C28A -171(2) . . . . ?
C29A C23 C24A C25A -173.1(12) . . . . ?
C29A C30A C31A C32A -177(2) . . . . ?
C30A C31A C32A C33A -172(3) . . . . ?
C24B C23 C29B C30B -176.7(14) . . . . ?
C24B C25B C26B C27B -172(2) . . . . ?
C25B C26B C27B C28B -178(2) . . . . ?
C29B C23 C24B C25B 177.4(14) . . . . ?
C29B C30B C31B C32B 180(3) . . . . ?
C30B C31B C32B C33B 175(4) . . . . ?
C34 C6 C7 C8 -175.1(3) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C34 C35 C36 C40 -178.0(4) . . . . ?
C35 C34 C39 C38 2.7(5) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C35 C36 C40 F1A -58.2(7) . . . . ?
C35 C36 C40 F2A 62.6(6) . . . . ?
C35 C36 C40 F3A -163.1(8) . . . . ?
C35 C36 C40 F1B -14.0(9) . . . . ?
C35 C36 C40 F2B 98.5(5) . . . . ?
C35 C36 C40 F3B -159.5(6) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36 C37 C38 C41 -179.2(4) . . . . ?
C37 C36 C40 F1A 123.6(6) . . . . ?
C37 C36 C40 F2A -115.6(6) . . . . ?
C37 C36 C40 F3A 18.7(10) . . . . ?
C37 C36 C40 F1B 167.8(6) . . . . ?
C37 C36 C40 F2B -79.7(6) . . . . ?
C37 C36 C40 F3B 22.3(8) . . . . ?
C37 C38 C39 C34 -1.5(5) . . . . ?
C37 C38 C41 F4A -25.4(7) . . . . ?
C37 C38 C41 F5A -129.2(7) . . . . ?
C37 C38 C41 F6A 98.7(6) . . . . ?
C37 C38 C41 F4B 3.1(7) . . . . ?
C37 C38 C41 F5B -130.3(5) . . . . ?
C37 C38 C41 F6B 125.2(5) . . . . ?
C39 C34 C35 C36 -2.1(5) . . . . ?
C39 C38 C41 F4A 155.8(5) . . . . ?
C39 C38 C41 F5A 52.0(8) . . . . ?
C39 C38 C41 F6A -80.0(6) . . . . ?
C39 C38 C41 F4B -175.7(5) . . . . ?
C39 C38 C41 F5B 50.9(6) . . . . ?
C39 C38 C41 F6B -53.5(5) . . . . ?
C40 C36 C37 C38 179.2(4) . . . . ?
C41 C38 C39 C34 177.3(3) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C42 C43 C44 C48 -179.6(4) . . . . ?
C43 C42 C47 C46 -1.0(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C48 F7A -169.0(6) . . . . ?
C43 C44 C48 F8A -46.6(7) . . . . ?
C43 C44 C48 F9A 62.2(7) . . . . ?
C43 C44 C48 F7B -139.4(6) . . . . ?
C43 C44 C48 F8B -16.6(9) . . . . ?
C43 C44 C48 F9B 111.2(6) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C44 C45 C46 C49 178.1(5) . . . . ?
C45 C44 C48 F7A 11.6(9) . . . . ?
C45 C44 C48 F8A 134.1(5) . . . . ?
C45 C44 C48 F9A -117.1(5) . . . . ?
C45 C44 C48 F7B 41.3(7) . . . . ?
C45 C44 C48 F8B 164.0(7) . . . . ?
C45 C44 C48 F9B -68.2(6) . . . . ?
C45 C46 C47 C42 0.7(6) . . . . ?
C45 C46 C49 F10A -70.1(8) . . . . ?
C45 C46 C49 F11A 52.9(7) . . . . ?
C45 C46 C49 F12A 161.8(7) . . . . ?
C45 C46 C49 F10B -32.9(10) . . . . ?
C45 C46 C49 F11B 69.6(7) . . . . ?
C45 C46 C49 F12B -159.6(8) . . . . ?
C47 C42 C43 C44 0.8(5) . . . . ?
C47 C46 C49 F10A 108.0(7) . . . . ?
C47 C46 C49 F11A -129.0(6) . . . . ?
C47 C46 C49 F12A -20.1(9) . . . . ?
C47 C46 C49 F10B 145.2(8) . . . . ?
C47 C46 C49 F11B -112.2(7) . . . . ?
C47 C46 C49 F12B 18.5(10) . . . . ?
C48 C44 C45 C46 179.3(4) . . . . ?
C49 C46 C47 C42 -177.4(4) . . . . ?
C50 C15 C16 C17 -178.4(3) . . . . ?
C50 C51 C52 O3 -179.9(3) . . . . ?
C50 C51 C52 C53 -1.5(5) . . . . ?
C51 C50 C55 C54 -0.3(4) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C53 C54 O4 -179.0(3) . . . . ?
C52 C53 C54 C55 1.3(5) . . . . ?
C53 C54 C55 C50 -1.2(5) . . . . ?
C55 C50 C51 C52 1.6(4) . . . . ?
C56 O3 C52 C51 -162.4(3) . . . . ?
C56 O3 C52 C53 19.2(5) . . . . ?
C57 O4 C54 C53 174.4(3) . . . . ?
C57 O4 C54 C55 -5.9(5) . . . . ?
C58 C19 C20 C21 -179.2(3) . . . . ?
C58 C59 C60 O5 -179.6(4) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C59 C58 C63 C62 -0.3(5) . . . . ?
C59 C60 C61 C62 -0.6(6) . . . . ?
C60 C61 C62 O6 -178.7(4) . . . . ?
C60 C61 C62 C63 0.0(6) . . . . ?
C61 C62 C63 C58 0.4(5) . . . . ?
C63 C58 C59 C60 -0.2(5) . . . . ?
C64 O5 C60 C59 18.4(7) . . . . ?
C64 O5 C60 C61 -161.9(5) . . . . ?
C65 O6 C62 C61 1.9(6) . . . . ?
C65 O6 C62 C63 -176.8(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04337
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_04471
_database_code_depnum_ccdc_archive 'CCDC 2483852'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_audit_creation_date             2025-07-09
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'JG-10c 200K / 2a 200K'
_chemical_formula_moiety         'C49 H37 F12 N O2'
_chemical_formula_sum            'C49 H37 F12 N O2'
_chemical_formula_weight         899.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49H37NO2F12 '
_chemical_oxdiff_usercomment     'JG-10c 200K'
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'

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

_cell_length_a                   8.0976(3)
_cell_length_b                   36.4931(14)
_cell_length_c                   28.4083(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.970(3)
_cell_angle_gamma                90
_cell_volume                     8363.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10383
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      68.0600
_cell_measurement_theta_min      1.9940
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.116a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0235
0 -1 1 0.0010
0 1 -1 0.0186
0 0 -1 0.0083
0 1 1 0.0157
-1 1 -1 0.1297
1 1 -1 0.0646
0 0 1 0.0103
0 -1 -1 0.0010

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'obtained from methanol'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.9989 0.0059 -0.0041 -0.0177 -0.0381
-0.0018 -1.0057 0.9977 0.0578 0.0232 0.0296
0.0018 1.0057 -0.9977 -0.0578 -0.0232 -0.0296
0.0013 0.0068 -1.0037 -0.0537 -0.0055 0.0084
-0.0008 0.9920 1.0096 0.0495 -0.0123 -0.0465
-0.9991 1.0187 -0.9904 -0.1024 0.1472 -0.1039
1.0027 0.9927 -1.0050 -0.0132 -0.1935 0.0446
-0.0014 -0.0093 1.0032 0.0536 0.0055 -0.0083
0.0009 -0.9896 -1.0091 -0.0495 0.0122 0.0464

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.860
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  42.00   0.50   20.00    --   52.46 -33.00 176.00  132
  2  ω     37.00 122.00   0.50   20.00    --   52.46  33.00 -25.00  170
  3  ω   -108.00 -83.00   0.50   20.00    --  -53.71 -33.00 176.00   50
  4  ω    -29.00  15.00   0.50   20.00    --  -53.71  33.00 -25.00   88
  5  ω   -137.00 -72.00   0.50   50.00    --  -86.93 -33.00 176.00  130
  6  ω    103.00 151.00   0.50   50.00    --  102.30  33.00 -25.00   96
  7  ω    -22.00  22.00   0.50   20.00    --  -53.71  19.00-120.00   88
  8  ω   -122.00 -84.00   0.50   20.00    --  -53.71-125.00 -60.00   76
  9  ω    -40.00 -12.00   0.50   50.00    --  -86.93  38.00  60.00   56
 10  ω    -37.00 -10.00   0.50   50.00    --  -86.93  38.00 -60.00   54
 11  ω   -101.00 -26.00   0.50   50.00    --  -86.93  77.00  60.00  150
 12  ω    -40.00 -12.00   0.50   50.00    --  -86.93  38.00 150.00   56
 13  ω    -61.00 -16.00   0.50   50.00    --  -86.93  57.00 120.00   90
 14  ω    -37.00 -11.00   0.50   50.00    --  -86.93  38.00 -90.00   52
 15  ω    -39.00 -11.00   0.50   50.00    --  -86.93  38.00  30.00   56
 16  ω     33.00  67.00   0.50   50.00    --  102.30 -57.00 150.00   68
 17  ω     33.00  65.00   0.50   50.00    --  102.30 -57.00  90.00   64
 18  ω     29.00  55.00   0.50   50.00    --  102.30 -57.00 -30.00   52
 19  ω     29.00  54.00   0.50   50.00    --  102.30 -57.00 -90.00   50
 20  ω     43.00  69.00   0.50   50.00    --  102.30 -99.00  30.00   52
 21  ω     91.00 123.00   0.50   50.00    --  102.30  57.00  90.00   64
 22  ω     79.00 106.00   0.50   50.00    --  102.30 -99.00  30.00   54
 23  ω    127.00 160.00   0.50   50.00    --  102.30  57.00  90.00   66
 24  ω     33.00  69.00   0.50   50.00    --  102.30 -57.00  30.00   72
 25  ω     77.00 103.00   0.50   50.00    --  102.30 -77.00  60.00   52
 26  ω     36.00 108.00   0.50   50.00    --  102.30 -77.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0449009000
_diffrn_orient_matrix_UB_12      -0.0044631000
_diffrn_orient_matrix_UB_13      0.0534987000
_diffrn_orient_matrix_UB_21      -0.1703741000
_diffrn_orient_matrix_UB_22      -0.0176693000
_diffrn_orient_matrix_UB_23      0.0050920000
_diffrn_orient_matrix_UB_31      0.0736197000
_diffrn_orient_matrix_UB_32      -0.0381000000
_diffrn_orient_matrix_UB_33      -0.0085612000
_diffrn_oxdiff_digest_hkl        
;
43ecff8e359e89990953a8e3295b88071abd6d
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 04471_rep.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7098
_reflns_number_total             15281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.116a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.116a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         15281
_refine_ls_number_restraints     1484
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      0.983
_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)+(0.1553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H28D,H28E,H28F} of C28B, All C(H,H) groups
 At 1.5 times of:
  {H28A,H28B,H28C} of C28A, {H33A,H33B,H33C} of C33A, {H77A,H77B,H77C} of
  C77A, {H82A,H82B,H82C} of C82A, {H33D,H33E,H33F} of C33B, {H77D,H77E,H77F} of
  C77B, {H82D,H82E,H82F} of C82B
2. Restrained distances
 C36-C40 = C38-C41 = C44-C48 = C46-C49
 1.45 with sigma of 0.02
 C85-C89 = C87-C90 = C93-C97 = C95-C98
 1.45 with sigma of 0.02
 C40-F1 = C40-F2 = C40-F3
 1.33 with sigma of 0.02
 C41-F4 = C41-F5 = C41-F6
 1.33 with sigma of 0.02
 C97-F19 = C97-F20 = C97-F21
 1.33 with sigma of 0.02
 C98-F22 = C98-F23 = C98-F24
 1.33 with sigma of 0.02
 C48-F7A = C48-F8A = C48-F9A
 1.33 with sigma of 0.02
 C48-F7B = C48-F8B = C48-F9B
 1.33 with sigma of 0.02
 C49-F10A = C49-F11A = C49-F12A
 1.33 with sigma of 0.02
 C49-F10B = C49-F11B = C49-F12B
 1.33 with sigma of 0.02
 C89-F13A = C89-F14A = C89-F15A
 1.33 with sigma of 0.02
 C89-F13B = C89-F14B = C89-F15B
 1.33 with sigma of 0.02
 C90-F16A = C90-F17A = C90-F18A
 1.33 with sigma of 0.02
 C90-F16B = C90-F17B = C90-F18B
 1.33 with sigma of 0.02
 C23-C24A = C24A-C25A = C25A-C26A = C26A-C27A = C27A-C28A
 1.55 with sigma of 0.02
 C23-C24B = C24B-C25B = C25B-C26B = C26B-C27B = C27B-C28B
 1.55 with sigma of 0.02
 C23-C29A = C29A-C30A = C30A-C31A = C31A-C32A = C32A-C33A
 1.55 with sigma of 0.02
 C23-C29B = C29B-C30B = C30B-C31B = C31B-C32B = C32B-C33B
 1.55 with sigma of 0.02
 C72-C73A = C73A-C74A = C74A-C75A = C75A-C76A = C76A-C77A
 1.55 with sigma of 0.02
 C72-C78A = C78A-C79A = C79A-C80A = C80A-C81A = C81A-C82A
 1.55 with sigma of 0.02
 C72-C73B = C73B-C74B = C74B-C75B = C75B-C76B = C76B-C77B
 1.55 with sigma of 0.02
 C72-C78B = C78B-C79B = C79B-C80B = C80B-C81B = C81B-C82B
 1.55 with sigma of 0.02
 F1-F2 = F1-F3 = F2-F3
 2.03 with sigma of 0.04
 F4-F5 = F4-F6 = F5-F6
 2.03 with sigma of 0.04
 F19-F20 = F19-F21 = F20-F21
 2.03 with sigma of 0.04
 F22-F23 = F22-F24 = F23-F24
 2.03 with sigma of 0.04
 F7A-F8A = F7A-F9A = F8A-F9A
 2.03 with sigma of 0.04
 F7B-F8B = F7B-F9B = F8B-F9B
 2.03 with sigma of 0.04
 F10A-F11A = F10A-F12A = F11A-F12A
 2.03 with sigma of 0.04
 F10B-F11B = F10B-F12B = F11B-F12B
 2.03 with sigma of 0.04
 F13A-F14A = F13A-F15A = F14A-F15A
 2.03 with sigma of 0.04
 F13B-F14B = F13B-F15B = F14B-F15B
 2.03 with sigma of 0.04
 F16A-F17A = F16A-F18A = F17A-F18A
 2.03 with sigma of 0.04
 F16B-F17B = F16B-F18B = F17B-F18B
 2.03 with sigma of 0.04
 C23-C25A = C24A-C26A = C25A-C27A = C26A-C28A
 2.5 with sigma of 0.04
 C23-C25B = C24B-C26B = C25B-C27B = C26B-C28B
 2.5 with sigma of 0.04
 C23-C30A = C30A-C32A = C29A-C31A = C31A-C33A
 2.5 with sigma of 0.04
 C23-C30B = C30B-C32B = C29B-C31B = C31B-C33B
 2.5 with sigma of 0.04
 C72-C74A = C74A-C76A = C73A-C75A = C75A-C77A
 2.5 with sigma of 0.04
 C72-C79A = C79A-C81A = C78A-C80A = C80A-C82A
 2.5 with sigma of 0.04
 C72-C74B = C74B-C76B = C73B-C75B = C75B-C77B
 2.5 with sigma of 0.04
 C72-C79B = C79B-C81B = C78B-C80B = C80B-C82B
 2.5 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(3)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(4)
 Sof(H23B)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(5)
 Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(5)
 Sof(C73B)=Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74C)=Sof(H74D)=Sof(C75B)=
 Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=Sof(C77B)=Sof(H77D)=
 Sof(H77E)=Sof(H77F)=Sof(C78B)=Sof(H78C)=Sof(H78D)=Sof(C79B)=Sof(H79C)=
 Sof(H79D)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=Sof(H81D)=
 Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(6)
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(C75A)=
 Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(C77A)=Sof(H77A)=
 Sof(H77B)=Sof(H77C)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(C79A)=Sof(H79A)=
 Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=Sof(H81B)=
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(6)
 Sof(H72B)=1-FVAR(7)
 Sof(H72A)=FVAR(7)
5.a Ternary CH refined with riding coordinates:
 C23(H23A), C23(H23B), C72(H72A), C72(H72B)
5.b Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C29A(H29A,
 H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,H32B), C73A(H73A,H73B),
 C74A(H74A,H74B), C75A(H75A,H75B), C76A(H76A,H76B), C78A(H78A,H78B), C79A(H79A,
 H79B), C80A(H80A,H80B), C81A(H81A,H81B), C24B(H24C,H24D), C25B(H25C,H25D),
 C26B(H26C,H26D), C27B(H27C,H27D), C29B(H29C,H29D), C30B(H30C,H30D), C31B(H31C,
 H31D), C32B(H32C,H32D), C73B(H73C,H73D), C74B(H74C,H74D), C75B(H75C,H75D),
 C76B(H76C,H76D), C78B(H78C,H78D), C79B(H79C,H79D), C80B(H80C,H80D), C81B(H81C,
 H81D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C35(H35), C37(H37), C39(H39), C43(H43), C45(H45), C47(H47), C56(H56), C60(H60),
  C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C84(H84),
 C86(H86), C88(H88), C92(H92), C94(H94), C96(H96)
5.d Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C33A(H33A,H33B,H33C), C77A(H77A,H77B,H77C), C82A(H82A,
 H82B,H82C), C28B(H28D,H28E,H28F), C33B(H33D,H33E,H33F), C77B(H77D,H77E,H77F),
 C82B(H82D,H82E,H82F)
;
_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
F1 F 1.3996(3) 0.44434(10) 0.52982(9) 0.1091(10) Uani 1 1 d D . . . .
F2 F 1.2714(5) 0.48741(12) 0.49483(15) 0.1519(15) Uani 1 1 d D . . . .
F3 F 1.2613(4) 0.43407(12) 0.46463(9) 0.1356(13) Uani 1 1 d D . . . .
F4 F 0.6223(5) 0.37548(11) 0.54643(12) 0.1392(13) Uani 1 1 d D . . . .
F5 F 0.8045(5) 0.35286(11) 0.50617(18) 0.1729(18) Uani 1 1 d D . . . .
F6 F 0.6551(5) 0.39387(12) 0.47962(12) 0.1549(15) Uani 1 1 d D . . . .
F7A F 0.304(4) 0.5403(7) 0.9047(13) 0.158(9) Uani 0.23(3) 1 d D . P A 1
F7B F 0.353(2) 0.5420(3) 0.9276(8) 0.203(5) Uani 0.77(3) 1 d D . P A 2
F8A F 0.305(6) 0.5060(15) 0.9616(7) 0.144(13) Uani 0.23(3) 1 d D . P A 1
F8B F 0.3016(16) 0.4919(5) 0.9585(3) 0.156(5) Uani 0.77(3) 1 d D . P A 2
F9A F 0.210(5) 0.4885(14) 0.8961(17) 0.170(14) Uani 0.23(3) 1 d D . P A 1
F9B F 0.2115(17) 0.5030(7) 0.8869(5) 0.210(6) Uani 0.77(3) 1 d D . P A 2
F10A F 0.8442(17) 0.3974(3) 0.9351(6) 0.156(5) Uani 0.516(18) 1 d D . P B 1
F10B F 0.952(3) 0.4130(7) 0.9277(4) 0.228(13) Uani 0.484(18) 1 d D . P B 2
F11A F 1.0209(15) 0.4364(5) 0.9425(7) 0.198(9) Uani 0.516(18) 1 d D . P B 1
F11B F 0.9483(17) 0.4545(4) 0.9783(5) 0.164(6) Uani 0.484(18) 1 d D . P B 2
F12A F 0.842(3) 0.4328(6) 0.9921(3) 0.242(12) Uani 0.516(18) 1 d D . P B 1
F12B F 0.7717(19) 0.4151(5) 0.9772(5) 0.175(8) Uani 0.484(18) 1 d D . P B 2
O1 O 0.9770(4) 0.40485(9) 0.67080(11) 0.0864(9) Uani 1 1 d . . . . .
O2 O 0.6536(4) 0.42212(9) 0.79152(10) 0.0875(9) Uani 1 1 d . . . . .
N1 N 0.8188(5) 0.41231(10) 0.73177(12) 0.0754(9) Uani 1 1 d . . . . .
C1 C 0.8969(5) 0.42573(13) 0.69348(15) 0.0719(11) Uani 1 1 d . . . . .
C2 C 0.8784(4) 0.46525(11) 0.68213(13) 0.0615(9) Uani 1 1 d . . . . .
C3 C 0.8292(4) 0.48906(11) 0.71752(12) 0.0595(9) Uani 1 1 d . . . . .
C4 C 0.7719(5) 0.47501(12) 0.75932(12) 0.0643(10) Uani 1 1 d . . . . .
C5 C 0.7404(5) 0.43511(13) 0.76294(15) 0.0726(11) Uani 1 1 d . . . . .
C6 C 0.9224(4) 0.47879(12) 0.63910(12) 0.0624(10) Uani 1 1 d . . . . .
C7 C 0.9356(5) 0.51665(12) 0.63410(13) 0.0626(10) Uani 1 1 d . . . . .
H7 H 0.969771 0.525945 0.605247 0.075 Uiso 1 1 calc R U . . .
C8 C 0.9018(4) 0.54145(12) 0.66887(12) 0.0608(9) Uani 1 1 d . . . . .
C9 C 0.8397(4) 0.52771(11) 0.71084(12) 0.0596(9) Uani 1 1 d . . . . .
C10 C 0.7896(4) 0.55165(12) 0.74594(13) 0.0633(10) Uani 1 1 d . . . . .
C11 C 0.7415(5) 0.53652(13) 0.78767(13) 0.0706(11) Uani 1 1 d . . . . .
H11 H 0.713421 0.552615 0.812024 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7327(5) 0.49856(13) 0.79541(13) 0.0685(10) Uani 1 1 d . . . . .
C13 C 0.9253(5) 0.58112(12) 0.66343(13) 0.0632(10) Uani 1 1 d . . . . .
C14 C 1.0022(5) 0.59598(13) 0.62605(14) 0.0694(11) Uani 1 1 d . . . . .
H14 H 1.043595 0.579919 0.603534 0.083 Uiso 1 1 calc R U . . .
C15 C 1.0207(5) 0.63356(14) 0.62035(15) 0.0767(12) Uani 1 1 d . . . . .
H15 H 1.074493 0.642914 0.594459 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9612(5) 0.65670(14) 0.65220(16) 0.0807(12) Uani 1 1 d . . . . .
H16 H 0.971835 0.682366 0.647801 0.097 Uiso 1 1 calc R U . . .
C17 C 0.8840(5) 0.64384(13) 0.69160(15) 0.0742(11) Uani 1 1 d . . . . .
C18 C 0.8209(6) 0.66781(14) 0.72466(17) 0.0837(13) Uani 1 1 d . . . . .
H18 H 0.830485 0.693552 0.720686 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7461(6) 0.65426(15) 0.76242(17) 0.0831(13) Uani 1 1 d . . . . .
H19 H 0.703716 0.670739 0.784301 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7310(5) 0.61615(14) 0.76925(15) 0.0763(12) Uani 1 1 d . . . . .
H20 H 0.677020 0.607232 0.795342 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7943(5) 0.59164(12) 0.73824(13) 0.0668(10) Uani 1 1 d . . . . .
C22 C 0.8679(5) 0.60494(12) 0.69785(14) 0.0655(10) Uani 1 1 d . . . . .
C23 C 0.8181(6) 0.37203(14) 0.74115(19) 0.0915(13) Uani 1 1 d D . . . .
H23A H 0.890655 0.362522 0.717146 0.110 Uiso 0.557(10) 1 calc R U P C 1
H23B H 0.745485 0.370539 0.767820 0.110 Uiso 0.443(10) 1 calc R U P C 2
C34 C 0.9518(5) 0.45593(12) 0.59708(13) 0.0665(10) Uani 1 1 d . . . . .
C35 C 1.0886(5) 0.46306(13) 0.57173(13) 0.0689(11) Uani 1 1 d . . . . .
H35 H 1.166660 0.481283 0.582540 0.083 Uiso 1 1 calc R U . . .
C36 C 1.1108(5) 0.44356(13) 0.53077(13) 0.0716(11) Uani 1 1 d D . . . .
C37 C 0.9986(5) 0.41742(13) 0.51415(14) 0.0762(12) Uani 1 1 d . . . . .
H37 H 1.015469 0.404078 0.486253 0.091 Uiso 1 1 calc R U . . .
C38 C 0.8600(5) 0.41064(13) 0.53853(14) 0.0729(11) Uani 1 1 d D . . . .
C39 C 0.8368(5) 0.42984(12) 0.57983(14) 0.0724(11) Uani 1 1 d . . . . .
H39 H 0.741882 0.425087 0.596304 0.087 Uiso 1 1 calc R U . . .
C40 C 1.2578(6) 0.45206(17) 0.50487(15) 0.0869(13) Uani 1 1 d D . . . .
C41 C 0.7381(7) 0.38312(16) 0.51940(18) 0.0942(14) Uani 1 1 d D . . . .
C42 C 0.6848(6) 0.48703(13) 0.84250(13) 0.0769(12) Uani 1 1 d . . . . .
C43 C 0.5423(6) 0.50096(15) 0.85863(14) 0.0850(13) Uani 1 1 d . . . . .
H43 H 0.474795 0.517338 0.839406 0.102 Uiso 1 1 calc R U . . .
C44 C 0.4967(7) 0.49112(17) 0.90312(16) 0.1007(16) Uani 1 1 d D . . . .
C45 C 0.5980(8) 0.46904(18) 0.93219(16) 0.1087(18) Uani 1 1 d . . . . .
H45 H 0.567522 0.462534 0.962632 0.130 Uiso 1 1 calc R U . . .
C46 C 0.7448(7) 0.45639(16) 0.91669(15) 0.0976(15) Uani 1 1 d D . . . .
C47 C 0.7880(7) 0.46507(14) 0.87234(14) 0.0895(14) Uani 1 1 d . . . . .
H47 H 0.888752 0.456050 0.861984 0.107 Uiso 1 1 calc R U . . .
C48 C 0.3407(9) 0.5064(3) 0.9184(2) 0.134(2) Uani 1 1 d D . . . .
C49 C 0.8568(10) 0.4329(2) 0.9483(2) 0.128(2) Uani 1 1 d D . . . .
F13A F 1.300(2) 0.3836(8) 0.1072(7) 0.197(6) Uani 0.63(4) 1 d D . P D 1
F13B F 1.308(4) 0.3741(12) 0.0948(15) 0.213(13) Uani 0.37(4) 1 d D . P D 2
F14A F 1.161(3) 0.4289(3) 0.0779(8) 0.184(5) Uani 0.63(4) 1 d D . P D 1
F14B F 1.219(4) 0.4256(7) 0.0926(13) 0.201(10) Uani 0.37(4) 1 d D . P D 2
F15A F 1.215(3) 0.3834(7) 0.0349(5) 0.171(7) Uani 0.63(4) 1 d D . P D 1
F15B F 1.192(4) 0.3952(12) 0.0320(5) 0.138(8) Uani 0.37(4) 1 d D . P D 2
F16A F 0.5846(16) 0.2935(3) 0.0574(2) 0.180(6) Uani 0.760(19) 1 d D . P E 1
F16B F 0.685(4) 0.2854(5) 0.0355(13) 0.181(14) Uani 0.240(19) 1 d D . P E 2
F17A F 0.7457(9) 0.3020(3) 0.0053(3) 0.153(4) Uani 0.760(19) 1 d D . P E 1
F17B F 0.665(5) 0.3329(8) -0.0062(5) 0.181(15) Uani 0.240(19) 1 d D . P E 2
F18A F 0.5530(12) 0.3397(3) 0.0136(3) 0.175(5) Uani 0.760(19) 1 d D . P E 1
F18B F 0.5013(18) 0.3213(7) 0.0454(10) 0.139(9) Uani 0.240(19) 1 d D . P E 2
F19 F 0.2069(5) 0.34365(10) 0.48678(12) 0.1341(12) Uani 1 1 d D . . . .
F20 F 0.2242(5) 0.28924(11) 0.51595(11) 0.1352(13) Uani 1 1 d D . . . .
F21 F 0.0881(4) 0.29911(11) 0.45003(13) 0.1336(12) Uani 1 1 d D . . . .
F22 F 0.8427(5) 0.25021(13) 0.49573(15) 0.1597(15) Uani 1 1 d D . . . .
F23 F 0.6763(5) 0.21091(10) 0.47394(17) 0.1552(15) Uani 1 1 d D . . . .
F24 F 0.8472(7) 0.23060(14) 0.42779(16) 0.212(3) Uani 1 1 d D . . . .
O3 O 0.8585(4) 0.29907(9) 0.19285(10) 0.0852(9) Uani 1 1 d . . . . .
O4 O 0.5232(4) 0.27308(8) 0.30846(10) 0.0809(8) Uani 1 1 d . . . . .
N2 N 0.6919(4) 0.28507(10) 0.25052(12) 0.0714(9) Uani 1 1 d . . . . .
C50 C 0.7696(5) 0.30985(12) 0.22250(14) 0.0669(10) Uani 1 1 d . . . . .
C51 C 0.7369(5) 0.34929(12) 0.22990(13) 0.0654(10) Uani 1 1 d . . . . .
C52 C 0.6768(4) 0.36028(11) 0.27289(12) 0.0595(9) Uani 1 1 d . . . . .
C53 C 0.6254(4) 0.33376(11) 0.30531(12) 0.0605(9) Uani 1 1 d . . . . .
C54 C 0.6078(5) 0.29512(13) 0.28907(14) 0.0684(10) Uani 1 1 d . . . . .
C55 C 0.7762(5) 0.37539(12) 0.19705(12) 0.0629(10) Uani 1 1 d . . . . .
C56 C 0.7646(5) 0.41231(12) 0.20872(12) 0.0643(10) Uani 1 1 d . . . . .
H56 H 0.793641 0.430000 0.186331 0.077 Uiso 1 1 calc R U . . .
C57 C 0.7129(4) 0.42470(11) 0.25138(12) 0.0582(9) Uani 1 1 d . . . . .
C58 C 0.6647(4) 0.39878(11) 0.28403(12) 0.0561(9) Uani 1 1 d . . . . .
C59 C 0.6016(4) 0.40898(11) 0.32719(11) 0.0556(9) Uani 1 1 d . . . . .
C60 C 0.5660(4) 0.38185(11) 0.35882(12) 0.0587(9) Uani 1 1 d . . . . .
H60 H 0.531371 0.389047 0.388563 0.070 Uiso 1 1 calc R U . . .
C61 C 0.5781(4) 0.34470(11) 0.34937(12) 0.0591(9) Uani 1 1 d . . . . .
C62 C 0.7062(4) 0.46397(11) 0.26344(12) 0.0596(9) Uani 1 1 d . . . . .
C63 C 0.7644(5) 0.49087(13) 0.23485(14) 0.0717(11) Uani 1 1 d . . . . .
H63 H 0.817249 0.483972 0.207616 0.086 Uiso 1 1 calc R U . . .
C64 C 0.7468(6) 0.52827(13) 0.24538(16) 0.0791(12) Uani 1 1 d . . . . .
H64 H 0.785990 0.546252 0.224878 0.095 Uiso 1 1 calc R U . . .
C65 C 0.6746(5) 0.53895(13) 0.28443(16) 0.0770(12) Uani 1 1 d . . . . .
H65 H 0.663487 0.564333 0.290866 0.092 Uiso 1 1 calc R U . . .
C66 C 0.6155(5) 0.51282(12) 0.31578(14) 0.0666(10) Uani 1 1 d . . . . .
C67 C 0.5434(5) 0.52299(13) 0.35657(15) 0.0741(11) Uani 1 1 d . . . . .
H67 H 0.531389 0.548269 0.363519 0.089 Uiso 1 1 calc R U . . .
C68 C 0.4894(5) 0.49736(13) 0.38686(15) 0.0716(11) Uani 1 1 d . . . . .
H68 H 0.439206 0.504874 0.414287 0.086 Uiso 1 1 calc R U . . .
C69 C 0.5084(5) 0.45974(12) 0.37727(13) 0.0650(10) Uani 1 1 d . . . . .
H69 H 0.471484 0.442092 0.398588 0.078 Uiso 1 1 calc R U . . .
C70 C 0.5797(4) 0.44812(11) 0.33750(12) 0.0569(9) Uani 1 1 d . . . . .
C71 C 0.6342(4) 0.47434(11) 0.30533(12) 0.0581(9) Uani 1 1 d . . . . .
C72 C 0.6967(6) 0.24505(13) 0.2378(2) 0.0872(13) Uani 1 1 d D . . . .
H72A H 0.771245 0.244847 0.211526 0.105 Uiso 0.38(6) 1 calc R U P F 1
H72B H 0.625008 0.234212 0.261152 0.105 Uiso 0.62(6) 1 calc R U P F 2
C83 C 0.8262(5) 0.36725(12) 0.14906(12) 0.0692(11) Uani 1 1 d . . . . .
C84 C 0.9696(5) 0.38250(14) 0.13471(13) 0.0798(13) Uani 1 1 d . . . . .
H84 H 1.036379 0.397489 0.156051 0.096 Uiso 1 1 calc R U . . .
C85 C 1.0181(6) 0.37632(16) 0.08956(15) 0.0922(15) Uani 1 1 d D . . . .
C86 C 0.9193(7) 0.35546(16) 0.05753(14) 0.0940(15) Uani 1 1 d . . . . .
H86 H 0.951616 0.351230 0.026639 0.113 Uiso 1 1 calc R U . . .
C87 C 0.7722(7) 0.34080(15) 0.07115(14) 0.0890(14) Uani 1 1 d D . . . .
C88 C 0.7261(6) 0.34656(13) 0.11642(13) 0.0762(12) Uani 1 1 d . . . . .
H88 H 0.625504 0.336352 0.125369 0.091 Uiso 1 1 calc R U . . .
C89 C 1.1760(8) 0.3920(3) 0.0771(2) 0.132(2) Uani 1 1 d D . . . .
C90 C 0.6627(8) 0.31952(19) 0.03686(18) 0.1103(17) Uani 1 1 d D . . . .
C91 C 0.5441(5) 0.31900(11) 0.38823(12) 0.0617(10) Uani 1 1 d . . . . .
C92 C 0.4079(5) 0.32418(12) 0.41332(13) 0.0668(10) Uani 1 1 d . . . . .
H92 H 0.332146 0.343303 0.404279 0.080 Uiso 1 1 calc R U . . .
C93 C 0.3791(5) 0.30222(13) 0.45134(14) 0.0710(11) Uani 1 1 d D . . . .
C94 C 0.4877(6) 0.27430(13) 0.46564(15) 0.0801(12) Uani 1 1 d . . . . .
H94 H 0.467497 0.259111 0.491690 0.096 Uiso 1 1 calc R U . . .
C95 C 0.6274(6) 0.26893(13) 0.44099(15) 0.0794(12) Uani 1 1 d D . . . .
C96 C 0.6551(5) 0.29101(12) 0.40284(13) 0.0706(11) Uani 1 1 d . . . . .
H96 H 0.750812 0.287111 0.386358 0.085 Uiso 1 1 calc R U . . .
C97 C 0.2275(7) 0.30827(17) 0.47690(18) 0.0961(15) Uani 1 1 d D . . . .
C98 C 0.7492(8) 0.23989(17) 0.4570(2) 0.1065(17) Uani 1 1 d D . . . .
C24A C 0.6458(15) 0.3552(3) 0.7237(3) 0.081(3) Uani 0.557(10) 1 d D . P C 1
H24A H 0.657565 0.328230 0.725339 0.097 Uiso 0.557(10) 1 calc R U P C 1
H24B H 0.567105 0.362193 0.746971 0.097 Uiso 0.557(10) 1 calc R U P C 1
C25A C 0.5640(16) 0.3645(5) 0.6749(4) 0.076(4) Uani 0.557(10) 1 d D . P C 1
H25A H 0.634271 0.355070 0.650754 0.091 Uiso 0.557(10) 1 calc R U P C 1
H25B H 0.558187 0.391479 0.671514 0.091 Uiso 0.557(10) 1 calc R U P C 1
C26A C 0.3889(16) 0.3486(3) 0.6652(4) 0.084(3) Uani 0.557(10) 1 d D . P C 1
H26A H 0.321244 0.356810 0.690637 0.101 Uiso 0.557(10) 1 calc R U P C 1
H26B H 0.396274 0.321589 0.666832 0.101 Uiso 0.557(10) 1 calc R U P C 1
C27A C 0.2981(14) 0.3594(4) 0.6172(4) 0.092(3) Uani 0.557(10) 1 d D . P C 1
H27A H 0.277911 0.386143 0.616665 0.110 Uiso 0.557(10) 1 calc R U P C 1
H27B H 0.369438 0.353521 0.591633 0.110 Uiso 0.557(10) 1 calc R U P C 1
C28A C 0.1338(15) 0.3394(4) 0.6081(5) 0.089(3) Uani 0.557(10) 1 d D . P C 1
H28A H 0.085077 0.345017 0.576148 0.133 Uiso 0.557(10) 1 calc R U P C 1
H28B H 0.058061 0.347377 0.631207 0.133 Uiso 0.557(10) 1 calc R U P C 1
H28C H 0.152242 0.312939 0.611147 0.133 Uiso 0.557(10) 1 calc R U P C 1
C29A C 0.9017(14) 0.3599(3) 0.7835(3) 0.084(3) Uani 0.557(10) 1 d D . P C 1
H29A H 0.917299 0.333091 0.781742 0.101 Uiso 0.557(10) 1 calc R U P C 1
H29B H 0.831571 0.364893 0.809687 0.101 Uiso 0.557(10) 1 calc R U P C 1
C30A C 1.0726(18) 0.3782(7) 0.7953(5) 0.097(6) Uani 0.557(10) 1 d D . P C 1
H30A H 1.146826 0.371679 0.770623 0.116 Uiso 0.557(10) 1 calc R U P C 1
H30B H 1.059300 0.405127 0.795225 0.116 Uiso 0.557(10) 1 calc R U P C 1
C31A C 1.1516(17) 0.3656(4) 0.8439(4) 0.101(4) Uani 0.557(10) 1 d D . P C 1
H31A H 1.168069 0.338770 0.843383 0.121 Uiso 0.557(10) 1 calc R U P C 1
H31B H 1.074809 0.371215 0.868184 0.121 Uiso 0.557(10) 1 calc R U P C 1
C32A C 1.320(2) 0.3845(5) 0.8576(6) 0.118(6) Uani 0.557(10) 1 d D . P C 1
H32A H 1.404268 0.375634 0.836920 0.141 Uiso 0.557(10) 1 calc R U P C 1
H32B H 1.309218 0.411368 0.853487 0.141 Uiso 0.557(10) 1 calc R U P C 1
C33A C 1.375(3) 0.3754(9) 0.9097(6) 0.155(8) Uani 0.557(10) 1 d D . P C 1
H33A H 1.495521 0.371602 0.913340 0.232 Uiso 0.557(10) 1 calc R U P C 1
H33B H 1.319234 0.353018 0.918859 0.232 Uiso 0.557(10) 1 calc R U P C 1
H33C H 1.345924 0.395718 0.929872 0.232 Uiso 0.557(10) 1 calc R U P C 1
C73A C 0.5317(16) 0.2328(3) 0.2131(4) 0.085(3) Uani 0.546(11) 1 d D . P G 1
H73A H 0.450808 0.231576 0.237259 0.102 Uiso 0.546(11) 1 calc R U P G 1
H73B H 0.546302 0.207549 0.201523 0.102 Uiso 0.546(11) 1 calc R U P G 1
C74A C 0.4529(19) 0.2554(6) 0.1717(6) 0.093(5) Uani 0.546(11) 1 d D . P G 1
H74A H 0.446005 0.281349 0.181692 0.112 Uiso 0.546(11) 1 calc R U P G 1
H74B H 0.525448 0.254419 0.145399 0.112 Uiso 0.546(11) 1 calc R U P G 1
C75A C 0.280(2) 0.2422(6) 0.1538(5) 0.112(5) Uani 0.546(11) 1 d D . P G 1
H75A H 0.210205 0.240562 0.180723 0.134 Uiso 0.546(11) 1 calc R U P G 1
H75B H 0.287893 0.217322 0.140276 0.134 Uiso 0.546(11) 1 calc R U P G 1
C76A C 0.1935(19) 0.2680(6) 0.1155(5) 0.137(6) Uani 0.546(11) 1 d D . P G 1
H76A H 0.173820 0.292467 0.129085 0.164 Uiso 0.546(11) 1 calc R U P G 1
H76B H 0.262968 0.270977 0.088783 0.164 Uiso 0.546(11) 1 calc R U P G 1
C77A C 0.028(3) 0.2493(7) 0.0990(7) 0.121(6) Uani 0.546(11) 1 d D . P G 1
H77A H 0.049370 0.225174 0.085667 0.182 Uiso 0.546(11) 1 calc R U P G 1
H77B H -0.033201 0.264458 0.074854 0.182 Uiso 0.546(11) 1 calc R U P G 1
H77C H -0.038988 0.246327 0.125977 0.182 Uiso 0.546(11) 1 calc R U P G 1
C78A C 0.7829(15) 0.2216(3) 0.2723(4) 0.086(3) Uani 0.546(11) 1 d D . P G 1
H78A H 0.789707 0.196749 0.258519 0.103 Uiso 0.546(11) 1 calc R U P G 1
H78B H 0.716313 0.219613 0.299840 0.103 Uiso 0.546(11) 1 calc R U P G 1
C79A C 0.9567(17) 0.2337(6) 0.2898(5) 0.079(4) Uani 0.546(11) 1 d D . P G 1
H79A H 1.025202 0.235031 0.262646 0.094 Uiso 0.546(11) 1 calc R U P G 1
H79B H 0.951299 0.258644 0.303356 0.094 Uiso 0.546(11) 1 calc R U P G 1
C80A C 1.0401(16) 0.2083(4) 0.3269(4) 0.089(4) Uani 0.546(11) 1 d D . P G 1
H80A H 1.054623 0.183885 0.312577 0.106 Uiso 0.546(11) 1 calc R U P G 1
H80B H 0.967459 0.205312 0.352886 0.106 Uiso 0.546(11) 1 calc R U P G 1
C81A C 1.2098(19) 0.2227(6) 0.3472(6) 0.112(6) Uani 0.546(11) 1 d D . P G 1
H81A H 1.196361 0.246433 0.363201 0.134 Uiso 0.546(11) 1 calc R U P G 1
H81B H 1.282780 0.226451 0.321380 0.134 Uiso 0.546(11) 1 calc R U P G 1
C82A C 1.288(3) 0.1943(8) 0.3829(11) 0.161(12) Uani 0.546(11) 1 d D . P G 1
H82A H 1.323216 0.172678 0.365744 0.242 Uiso 0.546(11) 1 calc R U P G 1
H82B H 1.206449 0.186940 0.404553 0.242 Uiso 0.546(11) 1 calc R U P G 1
H82C H 1.384658 0.205147 0.400866 0.242 Uiso 0.546(11) 1 calc R U P G 1
C24B C 0.7347(18) 0.3491(4) 0.7078(5) 0.092(4) Uani 0.443(10) 1 d D . P C 2
H24C H 0.727753 0.324111 0.720965 0.110 Uiso 0.443(10) 1 calc R U P C 2
H24D H 0.796775 0.347735 0.679312 0.110 Uiso 0.443(10) 1 calc R U P C 2
C25B C 0.5575(19) 0.3639(7) 0.6940(6) 0.091(6) Uani 0.443(10) 1 d D . P C 2
H25C H 0.494968 0.365153 0.722390 0.109 Uiso 0.443(10) 1 calc R U P C 2
H25D H 0.564241 0.389012 0.680974 0.109 Uiso 0.443(10) 1 calc R U P C 2
C26B C 0.467(2) 0.3390(6) 0.6573(6) 0.114(6) Uani 0.443(10) 1 d D . P C 2
H26C H 0.453734 0.314256 0.670829 0.137 Uiso 0.443(10) 1 calc R U P C 2
H26D H 0.532469 0.336574 0.629496 0.137 Uiso 0.443(10) 1 calc R U P C 2
C27B C 0.294(2) 0.3561(7) 0.6421(8) 0.147(9) Uani 0.443(10) 1 d D . P C 2
H27C H 0.228423 0.357561 0.669944 0.176 Uiso 0.443(10) 1 calc R U P C 2
H27D H 0.308730 0.381343 0.630424 0.176 Uiso 0.443(10) 1 calc R U P C 2
C28B C 0.198(4) 0.3339(10) 0.6039(11) 0.231(19) Uani 0.443(10) 1 d D . P C 2
H28D H 0.276319 0.319695 0.586615 0.277 Uiso 0.443(10) 1 calc R U P C 2
H28E H 0.134775 0.350408 0.581999 0.277 Uiso 0.443(10) 1 calc R U P C 2
H28F H 0.122621 0.317172 0.618287 0.277 Uiso 0.443(10) 1 calc R U P C 2
C29B C 0.9896(18) 0.3601(4) 0.7660(4) 0.087(4) Uani 0.443(10) 1 d D . P C 2
H29C H 0.982402 0.333641 0.773330 0.104 Uiso 0.443(10) 1 calc R U P C 2
H29D H 1.072906 0.362758 0.742715 0.104 Uiso 0.443(10) 1 calc R U P C 2
C30B C 1.057(2) 0.3796(7) 0.8112(6) 0.084(5) Uani 0.443(10) 1 d D . P C 2
H30C H 0.984983 0.373954 0.836637 0.101 Uiso 0.443(10) 1 calc R U P C 2
H30D H 1.053693 0.406360 0.805783 0.101 Uiso 0.443(10) 1 calc R U P C 2
C31B C 1.237(2) 0.3680(6) 0.8273(5) 0.124(7) Uani 0.443(10) 1 d D . P C 2
H31C H 1.312363 0.374081 0.802717 0.149 Uiso 0.443(10) 1 calc R U P C 2
H31D H 1.243304 0.341310 0.833399 0.149 Uiso 0.443(10) 1 calc R U P C 2
C32B C 1.288(3) 0.3899(9) 0.8738(8) 0.161(13) Uani 0.443(10) 1 d D . P C 2
H32C H 1.300326 0.416332 0.867043 0.193 Uiso 0.443(10) 1 calc R U P C 2
H32D H 1.203767 0.386910 0.896843 0.193 Uiso 0.443(10) 1 calc R U P C 2
C33B C 1.456(3) 0.3729(11) 0.8930(8) 0.148(9) Uani 0.443(10) 1 d D . P C 2
H33D H 1.529045 0.371109 0.867333 0.223 Uiso 0.443(10) 1 calc R U P C 2
H33E H 1.437145 0.348390 0.905569 0.223 Uiso 0.443(10) 1 calc R U P C 2
H33F H 1.508034 0.388461 0.918204 0.223 Uiso 0.443(10) 1 calc R U P C 2
C73B C 0.6091(17) 0.2347(4) 0.1944(4) 0.082(4) Uani 0.454(11) 1 d D . P G 2
H73C H 0.601189 0.207679 0.193060 0.099 Uiso 0.454(11) 1 calc R U P G 2
H73D H 0.672963 0.242803 0.168059 0.099 Uiso 0.454(11) 1 calc R U P G 2
C74B C 0.432(2) 0.2511(7) 0.1872(6) 0.088(6) Uani 0.454(11) 1 d D . P G 2
H74C H 0.368484 0.243625 0.213827 0.106 Uiso 0.454(11) 1 calc R U P G 2
H74D H 0.439496 0.278189 0.187292 0.106 Uiso 0.454(11) 1 calc R U P G 2
C75B C 0.341(2) 0.2383(8) 0.1407(6) 0.113(7) Uani 0.454(11) 1 d D . P G 2
H75C H 0.330976 0.211245 0.140539 0.136 Uiso 0.454(11) 1 calc R U P G 2
H75D H 0.404001 0.245623 0.113809 0.136 Uiso 0.454(11) 1 calc R U P G 2
C76B C 0.1687(19) 0.2559(7) 0.1358(7) 0.138(8) Uani 0.454(11) 1 d D . P G 2
H76C H 0.102467 0.245468 0.160292 0.165 Uiso 0.454(11) 1 calc R U P G 2
H76D H 0.180669 0.282494 0.142003 0.165 Uiso 0.454(11) 1 calc R U P G 2
C77B C 0.076(4) 0.2506(13) 0.0886(9) 0.209(19) Uani 0.454(11) 1 d D . P G 2
H77D H 0.153450 0.251873 0.063992 0.314 Uiso 0.454(11) 1 calc R U P G 2
H77E H -0.007825 0.269833 0.083327 0.314 Uiso 0.454(11) 1 calc R U P G 2
H77F H 0.021839 0.226559 0.087560 0.314 Uiso 0.454(11) 1 calc R U P G 2
C78B C 0.8651(17) 0.2284(3) 0.2541(4) 0.074(3) Uani 0.454(11) 1 d D . P G 2
H78C H 0.946778 0.237615 0.232944 0.089 Uiso 0.454(11) 1 calc R U P G 2
H78D H 0.857115 0.201564 0.249531 0.089 Uiso 0.454(11) 1 calc R U P G 2
C79B C 0.935(2) 0.2356(7) 0.3057(5) 0.069(5) Uani 0.454(11) 1 d D . P G 2
H79C H 0.858615 0.225659 0.327764 0.083 Uiso 0.454(11) 1 calc R U P G 2
H79D H 0.946096 0.262339 0.311221 0.083 Uiso 0.454(11) 1 calc R U P G 2
C80B C 1.1078(17) 0.2171(4) 0.3150(5) 0.074(4) Uani 0.454(11) 1 d D . P G 2
H80C H 1.096140 0.190326 0.310218 0.088 Uiso 0.454(11) 1 calc R U P G 2
H80D H 1.183117 0.226529 0.292165 0.088 Uiso 0.454(11) 1 calc R U P G 2
C81B C 1.183(2) 0.2248(8) 0.3657(5) 0.092(6) Uani 0.454(11) 1 d D . P G 2
H81C H 1.209831 0.251180 0.368515 0.110 Uiso 0.454(11) 1 calc R U P G 2
H81D H 1.098688 0.219299 0.387866 0.110 Uiso 0.454(11) 1 calc R U P G 2
C82B C 1.338(3) 0.2030(7) 0.3806(11) 0.099(6) Uani 0.454(11) 1 d D . P G 2
H82D H 1.432071 0.213070 0.365191 0.148 Uiso 0.454(11) 1 calc R U P G 2
H82E H 1.321546 0.177301 0.371243 0.148 Uiso 0.454(11) 1 calc R U P G 2
H82F H 1.361761 0.204468 0.414959 0.148 Uiso 0.454(11) 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C40 1.326(5) . ?
F2 C40 1.328(6) . ?
F3 C40 1.321(5) . ?
F4 C41 1.293(6) . ?
F5 C41 1.298(6) . ?
F6 C41 1.323(6) . ?
F7A C48 1.322(18) . ?
F7B C48 1.331(11) . ?
F8A C48 1.287(18) . ?
F8B C48 1.321(10) . ?
F9A C48 1.349(18) . ?
F9B C48 1.321(11) . ?
F10A C49 1.350(11) . ?
F10B C49 1.243(12) . ?
F11A C49 1.360(14) . ?
F11B C49 1.337(11) . ?
F12A C49 1.260(11) . ?
F12B C49 1.291(13) . ?
O1 C1 1.220(5) . ?
O2 C5 1.215(5) . ?
N1 C1 1.394(6) . ?
N1 C5 1.406(6) . ?
N1 C23 1.494(6) . ?
C1 C2 1.482(6) . ?
C2 C3 1.412(5) . ?
C2 C6 1.393(5) . ?
C3 C4 1.409(5) . ?
C3 C9 1.427(5) . ?
C4 C5 1.483(6) . ?
C4 C12 1.395(6) . ?
C6 C7 1.394(6) . ?
C6 C34 1.492(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 C9 1.424(5) . ?
C8 C13 1.470(6) . ?
C9 C10 1.411(5) . ?
C10 C11 1.394(6) . ?
C10 C21 1.477(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(6) . ?
C12 C42 1.486(6) . ?
C13 C14 1.387(6) . ?
C13 C22 1.416(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(6) . ?
C17 C18 1.411(6) . ?
C17 C22 1.438(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 C22 1.423(6) . ?
C23 H23A 1.0000 . ?
C23 H23B 1.0000 . ?
C23 C24A 1.565(11) . ?
C23 C29A 1.401(9) . ?
C23 C24B 1.394(12) . ?
C23 C29B 1.564(12) . ?
C34 C35 1.397(6) . ?
C34 C39 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 C37 1.373(6) . ?
C36 C40 1.485(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C38 C39 1.393(6) . ?
C38 C41 1.479(6) . ?
C39 H39 0.9500 . ?
C42 C43 1.375(6) . ?
C42 C47 1.391(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(6) . ?
C44 C45 1.374(8) . ?
C44 C48 1.479(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(8) . ?
C46 C47 1.374(7) . ?
C46 C49 1.492(8) . ?
C47 H47 0.9500 . ?
F13A C89 1.297(13) . ?
F13B C89 1.311(17) . ?
F14A C89 1.354(13) . ?
F14B C89 1.338(17) . ?
F15A C89 1.305(12) . ?
F15B C89 1.305(16) . ?
F16A C90 1.306(8) . ?
F16B C90 1.259(15) . ?
F17A C90 1.330(7) . ?
F17B C90 1.320(14) . ?
F18A C90 1.292(8) . ?
F18B C90 1.351(15) . ?
F19 C97 1.335(6) . ?
F20 C97 1.311(5) . ?
F21 C97 1.349(6) . ?
F22 C98 1.335(7) . ?
F23 C98 1.322(6) . ?
F24 C98 1.244(6) . ?
O3 C50 1.219(5) . ?
O4 C54 1.219(5) . ?
N2 C50 1.391(5) . ?
N2 C54 1.389(5) . ?
N2 C72 1.505(6) . ?
C50 C51 1.482(6) . ?
C51 C52 1.412(5) . ?
C51 C55 1.390(6) . ?
C52 C53 1.423(5) . ?
C52 C58 1.445(5) . ?
C53 C54 1.486(6) . ?
C53 C61 1.399(5) . ?
C55 C56 1.392(6) . ?
C55 C83 1.485(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(5) . ?
C57 C58 1.404(5) . ?
C57 C62 1.476(5) . ?
C58 C59 1.418(5) . ?
C59 C60 1.384(5) . ?
C59 C70 1.472(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(5) . ?
C61 C91 1.493(5) . ?
C62 C63 1.383(6) . ?
C62 C71 1.421(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.407(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.355(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.416(6) . ?
C66 C67 1.392(6) . ?
C66 C71 1.446(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.411(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(5) . ?
C70 C71 1.420(5) . ?
C72 H72A 1.0000 . ?
C72 H72B 1.0000 . ?
C72 C73A 1.521(11) . ?
C72 C78A 1.437(10) . ?
C72 C73B 1.420(10) . ?
C72 C78B 1.527(11) . ?
C83 C84 1.381(6) . ?
C83 C88 1.399(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.392(6) . ?
C85 C86 1.386(7) . ?
C85 C89 1.472(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.391(7) . ?
C87 C88 1.386(6) . ?
C87 C90 1.479(7) . ?
C88 H88 0.9500 . ?
C91 C92 1.377(5) . ?
C91 C96 1.400(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.381(6) . ?
C93 C94 1.384(6) . ?
C93 C97 1.495(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.395(6) . ?
C95 C96 1.384(6) . ?
C95 C98 1.491(6) . ?
C96 H96 0.9500 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.523(12) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.534(14) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.543(12) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.519(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.545(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.540(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.549(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.545(16) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.530(15) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.530(16) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.556(16) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76A C77A 1.545(17) . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78A C79A 1.518(15) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79A C80A 1.517(15) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C80A C81A 1.536(16) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.547(17) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.552(16) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.523(16) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.567(16) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.511(18) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.526(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.550(17) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.568(17) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.552(18) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.549(16) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.531(17) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.533(16) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C76B C77B 1.491(18) . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79B 1.548(14) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.552(15) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C80B C81B 1.540(15) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.516(17) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 122.9(4) . . ?
C1 N1 C23 119.6(4) . . ?
C5 N1 C23 117.5(4) . . ?
O1 C1 N1 119.4(4) . . ?
O1 C1 C2 122.8(4) . . ?
N1 C1 C2 117.9(4) . . ?
C3 C2 C1 118.2(4) . . ?
C6 C2 C1 120.5(4) . . ?
C6 C2 C3 121.1(4) . . ?
C2 C3 C9 119.3(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C9 120.0(4) . . ?
C3 C4 C5 119.1(4) . . ?
C12 C4 C3 120.5(4) . . ?
C12 C4 C5 120.1(4) . . ?
O2 C5 N1 120.6(4) . . ?
O2 C5 C4 122.9(4) . . ?
N1 C5 C4 116.6(4) . . ?
C2 C6 C7 117.9(4) . . ?
C2 C6 C34 125.0(4) . . ?
C7 C6 C34 117.0(4) . . ?
C6 C7 H7 118.2 . . ?
C8 C7 C6 123.6(4) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C13 122.2(4) . . ?
C9 C8 C13 119.5(4) . . ?
C8 C9 C3 119.2(4) . . ?
C10 C9 C3 119.6(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C21 119.6(4) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 C21 122.0(4) . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C4 C12 C11 118.3(4) . . ?
C4 C12 C42 125.5(4) . . ?
C11 C12 C42 116.2(4) . . ?
C14 C13 C8 122.4(4) . . ?
C14 C13 C22 119.0(4) . . ?
C22 C13 C8 118.6(4) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(4) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 122.2(5) . . ?
C16 C17 C22 118.6(4) . . ?
C18 C17 C22 119.2(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C10 121.9(4) . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 C10 118.3(4) . . ?
C13 C22 C17 118.8(4) . . ?
C13 C22 C21 122.2(4) . . ?
C21 C22 C17 119.0(4) . . ?
N1 C23 H23A 102.0 . . ?
N1 C23 H23B 101.5 . . ?
N1 C23 C24A 110.3(5) . . ?
N1 C23 C29B 109.8(7) . . ?
C24A C23 H23A 102.0 . . ?
C29A C23 N1 117.0(6) . . ?
C29A C23 H23A 102.0 . . ?
C29A C23 C24A 120.0(7) . . ?
C24B C23 N1 118.5(7) . . ?
C24B C23 H23B 101.5 . . ?
C24B C23 C29B 119.9(9) . . ?
C29B C23 H23B 101.5 . . ?
C35 C34 C6 119.8(4) . . ?
C39 C34 C6 121.1(4) . . ?
C39 C34 C35 118.8(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C40 118.4(4) . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 C40 120.6(4) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 C41 118.7(4) . . ?
C39 C38 C41 121.1(4) . . ?
C34 C39 C38 120.4(4) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
F1 C40 F2 103.7(4) . . ?
F1 C40 C36 112.6(4) . . ?
F2 C40 C36 113.2(4) . . ?
F3 C40 F1 105.9(4) . . ?
F3 C40 F2 106.8(4) . . ?
F3 C40 C36 113.8(4) . . ?
F4 C41 F5 109.2(5) . . ?
F4 C41 F6 103.3(5) . . ?
F4 C41 C38 115.1(4) . . ?
F5 C41 F6 101.4(4) . . ?
F5 C41 C38 113.8(4) . . ?
F6 C41 C38 112.7(5) . . ?
C43 C42 C12 119.2(4) . . ?
C43 C42 C47 119.1(4) . . ?
C47 C42 C12 121.5(4) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C48 117.9(5) . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 C48 121.7(5) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C49 119.7(5) . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 C49 119.7(6) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
F7A C48 F9A 100(2) . . ?
F7A C48 C44 116.1(17) . . ?
F7B C48 C44 111.9(9) . . ?
F8A C48 F7A 103(2) . . ?
F8A C48 F9A 102(2) . . ?
F8A C48 C44 123.0(19) . . ?
F8B C48 F7B 104.0(9) . . ?
F8B C48 F9B 108.2(10) . . ?
F8B C48 C44 112.2(10) . . ?
F9A C48 C44 110(2) . . ?
F9B C48 F7B 105.4(12) . . ?
F9B C48 C44 114.5(10) . . ?
F10A C49 F11A 96.2(10) . . ?
F10A C49 C46 110.9(8) . . ?
F10B C49 F11B 108.2(14) . . ?
F10B C49 F12B 113.2(15) . . ?
F10B C49 C46 115.0(8) . . ?
F11A C49 C46 114.9(8) . . ?
F11B C49 C46 108.6(8) . . ?
F12A C49 F10A 105.1(13) . . ?
F12A C49 F11A 107.5(13) . . ?
F12A C49 C46 119.3(10) . . ?
F12B C49 F11B 100.9(9) . . ?
F12B C49 C46 110.0(9) . . ?
C50 N2 C72 118.1(4) . . ?
C54 N2 C50 123.8(4) . . ?
C54 N2 C72 118.0(4) . . ?
O3 C50 N2 120.6(4) . . ?
O3 C50 C51 122.3(4) . . ?
N2 C50 C51 117.1(4) . . ?
C52 C51 C50 118.6(4) . . ?
C55 C51 C50 121.1(4) . . ?
C55 C51 C52 120.2(4) . . ?
C51 C52 C53 120.6(4) . . ?
C51 C52 C58 120.0(4) . . ?
C53 C52 C58 119.4(3) . . ?
C52 C53 C54 118.0(3) . . ?
C61 C53 C52 120.2(4) . . ?
C61 C53 C54 121.5(4) . . ?
O4 C54 N2 121.0(4) . . ?
O4 C54 C53 121.9(4) . . ?
N2 C54 C53 117.1(4) . . ?
C51 C55 C56 118.6(4) . . ?
C51 C55 C83 125.2(4) . . ?
C56 C55 C83 116.2(4) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 C55 123.6(4) . . ?
C57 C56 H56 118.2 . . ?
C56 C57 C58 118.6(4) . . ?
C56 C57 C62 122.5(4) . . ?
C58 C57 C62 118.9(3) . . ?
C57 C58 C52 118.9(3) . . ?
C57 C58 C59 122.4(4) . . ?
C59 C58 C52 118.7(3) . . ?
C58 C59 C70 119.0(3) . . ?
C60 C59 C58 119.0(4) . . ?
C60 C59 C70 122.0(3) . . ?
C59 C60 H60 118.3 . . ?
C59 C60 C61 123.4(4) . . ?
C61 C60 H60 118.3 . . ?
C53 C61 C91 124.4(4) . . ?
C60 C61 C53 118.8(4) . . ?
C60 C61 C91 116.8(3) . . ?
C63 C62 C57 122.1(4) . . ?
C63 C62 C71 119.2(4) . . ?
C71 C62 C57 118.6(4) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(5) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C71 118.5(4) . . ?
C67 C66 C65 122.2(4) . . ?
C67 C66 C71 119.3(4) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.4(4) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.2(4) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C59 121.8(4) . . ?
C69 C70 C71 119.7(4) . . ?
C71 C70 C59 118.5(3) . . ?
C62 C71 C66 119.2(4) . . ?
C70 C71 C62 122.2(4) . . ?
C70 C71 C66 118.6(4) . . ?
N2 C72 H72A 102.5 . . ?
N2 C72 H72B 101.3 . . ?
N2 C72 C73A 110.8(6) . . ?
N2 C72 C78B 110.7(5) . . ?
C73A C72 H72A 102.5 . . ?
C78A C72 N2 115.9(6) . . ?
C78A C72 H72A 102.5 . . ?
C78A C72 C73A 119.7(7) . . ?
C73B C72 N2 116.4(7) . . ?
C73B C72 H72B 101.3 . . ?
C73B C72 C78B 121.6(8) . . ?
C78B C72 H72B 101.3 . . ?
C84 C83 C55 119.6(4) . . ?
C84 C83 C88 118.4(4) . . ?
C88 C83 C55 121.9(4) . . ?
C83 C84 H84 119.4 . . ?
C83 C84 C85 121.2(4) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 C89 118.6(5) . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 C89 121.3(5) . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.2(4) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 C90 119.8(5) . . ?
C88 C87 C86 120.4(4) . . ?
C88 C87 C90 119.8(5) . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.6(4) . . ?
C87 C88 H88 119.7 . . ?
F13A C89 F14A 106.9(14) . . ?
F13A C89 F15A 108.4(13) . . ?
F13A C89 C85 112.8(13) . . ?
F13B C89 F14B 98.7(18) . . ?
F13B C89 C85 114.1(19) . . ?
F14A C89 C85 107.5(10) . . ?
F14B C89 C85 118.8(11) . . ?
F15A C89 F14A 106.6(13) . . ?
F15A C89 C85 114.3(12) . . ?
F15B C89 F13B 106.0(19) . . ?
F15B C89 F14B 101.3(17) . . ?
F15B C89 C85 115.6(14) . . ?
F16A C90 F17A 104.2(7) . . ?
F16A C90 C87 111.9(5) . . ?
F16B C90 F17B 108.8(16) . . ?
F16B C90 F18B 101.5(16) . . ?
F16B C90 C87 117.3(12) . . ?
F17A C90 C87 112.8(6) . . ?
F17B C90 F18B 104.0(17) . . ?
F17B C90 C87 111.1(11) . . ?
F18A C90 F16A 107.8(8) . . ?
F18A C90 F17A 107.1(6) . . ?
F18A C90 C87 112.6(6) . . ?
F18B C90 C87 113.0(9) . . ?
C92 C91 C61 120.3(4) . . ?
C92 C91 C96 118.0(4) . . ?
C96 C91 C61 121.5(4) . . ?
C91 C92 H92 119.2 . . ?
C91 C92 C93 121.5(4) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C94 120.7(4) . . ?
C92 C93 C97 119.7(4) . . ?
C94 C93 C97 119.6(4) . . ?
C93 C94 H94 120.7 . . ?
C93 C94 C95 118.6(4) . . ?
C95 C94 H94 120.7 . . ?
C94 C95 C98 119.4(4) . . ?
C96 C95 C94 120.3(4) . . ?
C96 C95 C98 120.3(4) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 C91 120.9(4) . . ?
C95 C96 H96 119.6 . . ?
F19 C97 F21 104.2(5) . . ?
F19 C97 C93 111.6(5) . . ?
F20 C97 F19 108.8(4) . . ?
F20 C97 F21 105.7(5) . . ?
F20 C97 C93 114.3(4) . . ?
F21 C97 C93 111.7(4) . . ?
F22 C98 C95 111.3(5) . . ?
F23 C98 F22 99.5(4) . . ?
F23 C98 C95 112.0(5) . . ?
F24 C98 F22 106.1(6) . . ?
F24 C98 F23 110.8(6) . . ?
F24 C98 C95 115.7(4) . . ?
C23 C24A H24A 107.2 . . ?
C23 C24A H24B 107.2 . . ?
H24A C24A H24B 106.8 . . ?
C25A C24A C23 120.4(9) . . ?
C25A C24A H24A 107.2 . . ?
C25A C24A H24B 107.2 . . ?
C24A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
C24A C25A C26A 113.7(11) . . ?
H25A C25A H25B 107.7 . . ?
C26A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C25A C26A H26A 108.5 . . ?
C25A C26A H26B 108.5 . . ?
C25A C26A C27A 115.2(10) . . ?
H26A C26A H26B 107.5 . . ?
C27A C26A H26A 108.5 . . ?
C27A C26A H26B 108.5 . . ?
C26A C27A H27A 109.3 . . ?
C26A C27A H27B 109.3 . . ?
H27A C27A H27B 107.9 . . ?
C28A C27A C26A 111.8(10) . . ?
C28A C27A H27A 109.3 . . ?
C28A C27A H27B 109.3 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23 C29A H29A 108.7 . . ?
C23 C29A H29B 108.7 . . ?
C23 C29A C30A 114.0(9) . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C29A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A C29A 111.1(13) . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C30A C31A H31A 109.1 . . ?
C30A C31A H31B 109.1 . . ?
C30A C31A C32A 112.5(11) . . ?
H31A C31A H31B 107.8 . . ?
C32A C31A H31A 109.1 . . ?
C32A C31A H31B 109.1 . . ?
C31A C32A H32A 110.0 . . ?
C31A C32A H32B 110.0 . . ?
H32A C32A H32B 108.3 . . ?
C33A C32A C31A 108.6(14) . . ?
C33A C32A H32A 110.0 . . ?
C33A C32A H32B 110.0 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C72 C73A H73A 107.5 . . ?
C72 C73A H73B 107.5 . . ?
C72 C73A C74A 119.2(11) . . ?
H73A C73A H73B 107.0 . . ?
C74A C73A H73A 107.5 . . ?
C74A C73A H73B 107.5 . . ?
C73A C74A H74A 108.9 . . ?
C73A C74A H74B 108.9 . . ?
H74A C74A H74B 107.7 . . ?
C75A C74A C73A 113.3(15) . . ?
C75A C74A H74A 108.9 . . ?
C75A C74A H74B 108.9 . . ?
C74A C75A H75A 109.1 . . ?
C74A C75A H75B 109.1 . . ?
C74A C75A C76A 112.6(14) . . ?
H75A C75A H75B 107.8 . . ?
C76A C75A H75A 109.1 . . ?
C76A C75A H75B 109.1 . . ?
C75A C76A H76A 110.6 . . ?
C75A C76A H76B 110.6 . . ?
H76A C76A H76B 108.7 . . ?
C77A C76A C75A 105.6(14) . . ?
C77A C76A H76A 110.6 . . ?
C77A C76A H76B 110.6 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77B 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C72 C78A H78A 108.4 . . ?
C72 C78A H78B 108.4 . . ?
C72 C78A C79A 115.5(10) . . ?
H78A C78A H78B 107.5 . . ?
C79A C78A H78A 108.4 . . ?
C79A C78A H78B 108.4 . . ?
C78A C79A H79A 109.0 . . ?
C78A C79A H79B 109.0 . . ?
H79A C79A H79B 107.8 . . ?
C80A C79A C78A 113.1(14) . . ?
C80A C79A H79A 109.0 . . ?
C80A C79A H79B 109.0 . . ?
C79A C80A H80A 109.1 . . ?
C79A C80A H80B 109.1 . . ?
C79A C80A C81A 112.5(12) . . ?
H80A C80A H80B 107.8 . . ?
C81A C80A H80A 109.1 . . ?
C81A C80A H80B 109.1 . . ?
C80A C81A H81A 110.0 . . ?
C80A C81A H81B 110.0 . . ?
C80A C81A C82A 108.7(16) . . ?
H81A C81A H81B 108.3 . . ?
C82A C81A H81A 110.0 . . ?
C82A C81A H81B 110.0 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C23 C24B H24C 109.6 . . ?
C23 C24B H24D 109.6 . . ?
C23 C24B C25B 110.2(11) . . ?
H24C C24B H24D 108.1 . . ?
C25B C24B H24C 109.6 . . ?
C25B C24B H24D 109.6 . . ?
C24B C25B H25C 109.7 . . ?
C24B C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
C26B C25B C24B 110.0(14) . . ?
C26B C25B H25C 109.7 . . ?
C26B C25B H25D 109.7 . . ?
C25B C26B H26C 110.0 . . ?
C25B C26B H26D 110.0 . . ?
C25B C26B C27B 108.4(14) . . ?
H26C C26B H26D 108.4 . . ?
C27B C26B H26C 110.0 . . ?
C27B C26B H26D 110.0 . . ?
C26B C27B H27C 109.2 . . ?
C26B C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?
C28B C27B C26B 111.9(18) . . ?
C28B C27B H27C 109.2 . . ?
C28B C27B H27D 109.2 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C23 C29B H29C 107.5 . . ?
C23 C29B H29D 107.5 . . ?
H29C C29B H29D 107.0 . . ?
C30B C29B C23 119.3(12) . . ?
C30B C29B H29C 107.5 . . ?
C30B C29B H29D 107.5 . . ?
C29B C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
C29B C30B C31B 112.5(16) . . ?
H30C C30B H30D 107.8 . . ?
C31B C30B H30C 109.1 . . ?
C31B C30B H30D 109.1 . . ?
C30B C31B H31C 110.5 . . ?
C30B C31B H31D 110.5 . . ?
C30B C31B C32B 106.3(14) . . ?
H31C C31B H31D 108.7 . . ?
C32B C31B H31C 110.5 . . ?
C32B C31B H31D 110.5 . . ?
C31B C32B H32C 110.9 . . ?
C31B C32B H32D 110.9 . . ?
H32C C32B H32D 108.9 . . ?
C33B C32B C31B 104.4(17) . . ?
C33B C32B H32C 110.9 . . ?
C33B C32B H32D 110.9 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C72 C73B H73C 108.9 . . ?
C72 C73B H73D 108.9 . . ?
C72 C73B C74B 113.5(11) . . ?
H73C C73B H73D 107.7 . . ?
C74B C73B H73C 108.9 . . ?
C74B C73B H73D 108.9 . . ?
C73B C74B H74C 109.3 . . ?
C73B C74B H74D 109.3 . . ?
H74C C74B H74D 108.0 . . ?
C75B C74B C73B 111.5(14) . . ?
C75B C74B H74C 109.3 . . ?
C75B C74B H74D 109.3 . . ?
C74B C75B H75C 110.0 . . ?
C74B C75B H75D 110.0 . . ?
C74B C75B C76B 108.5(14) . . ?
H75C C75B H75D 108.4 . . ?
C76B C75B H75C 110.0 . . ?
C76B C75B H75D 110.0 . . ?
C75B C76B H76C 108.7 . . ?
C75B C76B H76D 108.7 . . ?
H76C C76B H76D 107.6 . . ?
C77B C76B C75B 114.2(19) . . ?
C77B C76B H76C 108.7 . . ?
C77B C76B H76D 108.7 . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77E 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C72 C78B H78C 107.9 . . ?
C72 C78B H78D 107.9 . . ?
C72 C78B C79B 117.7(10) . . ?
H78C C78B H78D 107.2 . . ?
C79B C78B H78C 107.9 . . ?
C79B C78B H78D 107.9 . . ?
C78B C79B H79C 109.7 . . ?
C78B C79B H79D 109.7 . . ?
C78B C79B C80B 109.8(12) . . ?
H79C C79B H79D 108.2 . . ?
C80B C79B H79C 109.7 . . ?
C80B C79B H79D 109.7 . . ?
C79B C80B H80C 109.4 . . ?
C79B C80B H80D 109.4 . . ?
H80C C80B H80D 108.0 . . ?
C81B C80B C79B 111.0(12) . . ?
C81B C80B H80C 109.4 . . ?
C81B C80B H80D 109.4 . . ?
C80B C81B H81C 108.6 . . ?
C80B C81B H81D 108.6 . . ?
H81C C81B H81D 107.6 . . ?
C82B C81B C80B 114.7(17) . . ?
C82B C81B H81C 108.6 . . ?
C82B C81B H81D 108.6 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 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
_geom_hbond_publ_flag
C23 H23A O1 1.00 2.18 2.744(6) 113.8 . yes
C23 H23B O2 1.00 2.15 2.737(6) 115.5 . yes
C72 H72A O3 1.00 2.18 2.743(7) 113.8 . yes
C72 H72B O4 1.00 2.17 2.745(7) 115.3 . yes
C24A H24B O2 0.99 2.59 3.107(11) 112.4 . yes
C29A H29B O2 0.99 2.56 3.052(13) 110.3 . yes
C73A H73A O4 0.99 2.55 3.088(12) 113.7 . yes
C78A H78B O4 0.99 2.53 3.064(14) 113.9 . yes
C24B H24D O1 0.99 2.57 3.073(17) 111.6 . yes
C29B H29D O1 0.99 2.62 3.154(13) 113.9 . yes
C73B H73D O3 0.99 2.60 3.099(16) 110.9 . yes
C78B H78C O3 0.99 2.59 3.108(14) 112.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -160.8(4) . . . . ?
O1 C1 C2 C6 13.7(6) . . . . ?
N1 C1 C2 C3 19.1(5) . . . . ?
N1 C1 C2 C6 -166.4(3) . . . . ?
N1 C23 C24A C25A 47.3(14) . . . . ?
N1 C23 C29A C30A -43.9(16) . . . . ?
N1 C23 C24B C25B -49.5(19) . . . . ?
N1 C23 C29B C30B 54.2(18) . . . . ?
C1 N1 C5 O2 169.2(4) . . . . ?
C1 N1 C5 C4 -11.8(5) . . . . ?
C1 N1 C23 C24A -102.2(6) . . . . ?
C1 N1 C23 C29A 116.0(8) . . . . ?
C1 N1 C23 C24B -64.4(10) . . . . ?
C1 N1 C23 C29B 78.6(7) . . . . ?
C1 C2 C3 C4 -10.8(5) . . . . ?
C1 C2 C3 C9 168.6(3) . . . . ?
C1 C2 C6 C7 -166.9(3) . . . . ?
C1 C2 C6 C34 15.1(5) . . . . ?
C2 C3 C4 C5 -8.9(5) . . . . ?
C2 C3 C4 C12 176.2(3) . . . . ?
C2 C3 C9 C8 -0.8(5) . . . . ?
C2 C3 C9 C10 179.5(3) . . . . ?
C2 C6 C7 C8 -2.4(5) . . . . ?
C2 C6 C34 C35 -135.6(4) . . . . ?
C2 C6 C34 C39 50.6(5) . . . . ?
C3 C2 C6 C7 7.5(5) . . . . ?
C3 C2 C6 C34 -170.5(3) . . . . ?
C3 C4 C5 O2 -160.8(4) . . . . ?
C3 C4 C5 N1 20.2(5) . . . . ?
C3 C4 C12 C11 4.0(5) . . . . ?
C3 C4 C12 C42 -174.6(4) . . . . ?
C3 C9 C10 C11 4.2(5) . . . . ?
C3 C9 C10 C21 -177.6(3) . . . . ?
C4 C3 C9 C8 178.5(3) . . . . ?
C4 C3 C9 C10 -1.1(5) . . . . ?
C4 C12 C42 C43 -128.3(5) . . . . ?
C4 C12 C42 C47 57.5(6) . . . . ?
C5 N1 C1 O1 172.5(4) . . . . ?
C5 N1 C1 C2 -7.5(6) . . . . ?
C5 N1 C23 C24A 78.4(6) . . . . ?
C5 N1 C23 C29A -63.4(8) . . . . ?
C5 N1 C23 C24B 116.2(9) . . . . ?
C5 N1 C23 C29B -100.8(7) . . . . ?
C5 C4 C12 C11 -170.8(3) . . . . ?
C5 C4 C12 C42 10.5(6) . . . . ?
C6 C2 C3 C4 174.8(3) . . . . ?
C6 C2 C3 C9 -5.9(5) . . . . ?
C6 C7 C8 C9 -4.2(5) . . . . ?
C6 C7 C8 C13 176.7(3) . . . . ?
C6 C34 C35 C36 -175.7(4) . . . . ?
C6 C34 C39 C38 175.2(4) . . . . ?
C7 C6 C34 C35 46.4(5) . . . . ?
C7 C6 C34 C39 -127.4(4) . . . . ?
C7 C8 C9 C3 5.7(5) . . . . ?
C7 C8 C9 C10 -174.7(3) . . . . ?
C7 C8 C13 C14 -8.3(5) . . . . ?
C7 C8 C13 C22 172.0(3) . . . . ?
C8 C9 C10 C11 -175.4(3) . . . . ?
C8 C9 C10 C21 2.8(5) . . . . ?
C8 C13 C14 C15 178.4(3) . . . . ?
C8 C13 C22 C17 -177.3(3) . . . . ?
C8 C13 C22 C21 2.5(5) . . . . ?
C9 C3 C4 C5 171.8(3) . . . . ?
C9 C3 C4 C12 -3.1(5) . . . . ?
C9 C8 C13 C14 172.6(3) . . . . ?
C9 C8 C13 C22 -7.1(5) . . . . ?
C9 C10 C11 C12 -3.3(5) . . . . ?
C9 C10 C21 C20 173.4(3) . . . . ?
C9 C10 C21 C22 -7.3(5) . . . . ?
C10 C11 C12 C4 -0.8(6) . . . . ?
C10 C11 C12 C42 177.9(3) . . . . ?
C10 C21 C22 C13 4.6(5) . . . . ?
C10 C21 C22 C17 -175.7(3) . . . . ?
C11 C10 C21 C20 -8.6(5) . . . . ?
C11 C10 C21 C22 170.8(3) . . . . ?
C11 C12 C42 C43 53.0(5) . . . . ?
C11 C12 C42 C47 -121.2(5) . . . . ?
C12 C4 C5 O2 14.1(6) . . . . ?
C12 C4 C5 N1 -164.9(3) . . . . ?
C12 C42 C43 C44 -178.7(4) . . . . ?
C12 C42 C47 C46 176.6(5) . . . . ?
C13 C8 C9 C3 -175.2(3) . . . . ?
C13 C8 C9 C10 4.4(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C22 C17 3.0(5) . . . . ?
C14 C13 C22 C21 -177.3(3) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C15 C16 C17 C22 -0.2(6) . . . . ?
C16 C17 C18 C19 179.7(4) . . . . ?
C16 C17 C22 C13 -2.0(5) . . . . ?
C16 C17 C22 C21 178.3(3) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C17 C22 C13 177.4(3) . . . . ?
C18 C17 C22 C21 -2.4(5) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 C10 176.3(3) . . . . ?
C19 C20 C21 C22 -3.1(5) . . . . ?
C20 C21 C22 C13 -176.0(3) . . . . ?
C20 C21 C22 C17 3.7(5) . . . . ?
C21 C10 C11 C12 178.6(3) . . . . ?
C22 C13 C14 C15 -1.9(5) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C23 N1 C1 O1 -6.9(6) . . . . ?
C23 N1 C1 C2 173.2(3) . . . . ?
C23 N1 C5 O2 -11.4(6) . . . . ?
C23 N1 C5 C4 167.6(3) . . . . ?
C23 C24A C25A C26A -174.6(10) . . . . ?
C23 C29A C30A C31A 176.0(12) . . . . ?
C23 C24B C25B C26B 179.6(14) . . . . ?
C23 C29B C30B C31B -172.4(15) . . . . ?
C34 C6 C7 C8 175.8(3) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C34 C35 C36 C40 179.9(4) . . . . ?
C35 C34 C39 C38 1.4(6) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C35 C36 C40 F1 64.2(6) . . . . ?
C35 C36 C40 F2 -53.1(5) . . . . ?
C35 C36 C40 F3 -175.2(4) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C36 C37 C38 C41 178.3(4) . . . . ?
C37 C36 C40 F1 -116.7(5) . . . . ?
C37 C36 C40 F2 126.0(5) . . . . ?
C37 C36 C40 F3 3.9(6) . . . . ?
C37 C38 C39 C34 0.0(6) . . . . ?
C37 C38 C41 F4 173.0(5) . . . . ?
C37 C38 C41 F5 45.8(7) . . . . ?
C37 C38 C41 F6 -68.9(6) . . . . ?
C39 C34 C35 C36 -1.8(6) . . . . ?
C39 C38 C41 F4 -7.8(7) . . . . ?
C39 C38 C41 F5 -134.9(5) . . . . ?
C39 C38 C41 F6 110.4(5) . . . . ?
C40 C36 C37 C38 -178.5(4) . . . . ?
C41 C38 C39 C34 -179.3(4) . . . . ?
C42 C43 C44 C45 3.5(8) . . . . ?
C42 C43 C44 C48 -178.9(6) . . . . ?
C43 C42 C47 C46 2.3(7) . . . . ?
C43 C44 C45 C46 -0.6(9) . . . . ?
C43 C44 C48 F7A -35.9(19) . . . . ?
C43 C44 C48 F7B -70.8(13) . . . . ?
C43 C44 C48 F8A -164(3) . . . . ?
C43 C44 C48 F8B 172.9(9) . . . . ?
C43 C44 C48 F9A 76(3) . . . . ?
C43 C44 C48 F9B 49.0(15) . . . . ?
C44 C45 C46 C47 -1.4(9) . . . . ?
C44 C45 C46 C49 179.0(6) . . . . ?
C45 C44 C48 F7A 141.7(18) . . . . ?
C45 C44 C48 F7B 106.8(13) . . . . ?
C45 C44 C48 F8A 14(3) . . . . ?
C45 C44 C48 F8B -9.6(13) . . . . ?
C45 C44 C48 F9A -106(3) . . . . ?
C45 C44 C48 F9B -133.4(13) . . . . ?
C45 C46 C47 C42 0.5(8) . . . . ?
C45 C46 C49 F10A 103.2(10) . . . . ?
C45 C46 C49 F10B 156.6(19) . . . . ?
C45 C46 C49 F11A -149.0(13) . . . . ?
C45 C46 C49 F11B -82.1(11) . . . . ?
C45 C46 C49 F12A -19(2) . . . . ?
C45 C46 C49 F12B 27.4(13) . . . . ?
C47 C42 C43 C44 -4.3(7) . . . . ?
C47 C46 C49 F10A -76.4(11) . . . . ?
C47 C46 C49 F10B -23(2) . . . . ?
C47 C46 C49 F11A 31.4(15) . . . . ?
C47 C46 C49 F11B 98.3(10) . . . . ?
C47 C46 C49 F12A 161.3(18) . . . . ?
C47 C46 C49 F12B -152.2(11) . . . . ?
C48 C44 C45 C46 -178.2(6) . . . . ?
C49 C46 C47 C42 -179.9(6) . . . . ?
O3 C50 C51 C52 -161.1(4) . . . . ?
O3 C50 C51 C55 14.0(5) . . . . ?
N2 C50 C51 C52 20.0(5) . . . . ?
N2 C50 C51 C55 -165.0(3) . . . . ?
N2 C72 C73A C74A 49.5(16) . . . . ?
N2 C72 C78A C79A -51.3(16) . . . . ?
N2 C72 C73B C74B -46.8(19) . . . . ?
N2 C72 C78B C79B 49.2(19) . . . . ?
C50 N2 C54 O4 169.9(4) . . . . ?
C50 N2 C54 C53 -9.9(5) . . . . ?
C50 N2 C72 C73A -102.7(7) . . . . ?
C50 N2 C72 C78A 116.6(8) . . . . ?
C50 N2 C72 C73B -66.3(9) . . . . ?
C50 N2 C72 C78B 78.0(8) . . . . ?
C50 C51 C52 C53 -9.2(5) . . . . ?
C50 C51 C52 C58 171.6(3) . . . . ?
C50 C51 C55 C56 -171.1(3) . . . . ?
C50 C51 C55 C83 10.7(6) . . . . ?
C51 C52 C53 C54 -11.0(5) . . . . ?
C51 C52 C53 C61 175.1(3) . . . . ?
C51 C52 C58 C57 0.3(5) . . . . ?
C51 C52 C58 C59 179.1(3) . . . . ?
C51 C55 C56 C57 -1.1(5) . . . . ?
C51 C55 C83 C84 -128.0(5) . . . . ?
C51 C55 C83 C88 56.6(6) . . . . ?
C52 C51 C55 C56 3.9(5) . . . . ?
C52 C51 C55 C83 -174.3(3) . . . . ?
C52 C53 C54 O4 -159.2(4) . . . . ?
C52 C53 C54 N2 20.7(5) . . . . ?
C52 C53 C61 C60 6.5(5) . . . . ?
C52 C53 C61 C91 -171.5(3) . . . . ?
C52 C58 C59 C60 5.0(5) . . . . ?
C52 C58 C59 C70 -176.4(3) . . . . ?
C53 C52 C58 C57 -178.8(3) . . . . ?
C53 C52 C58 C59 0.0(5) . . . . ?
C53 C61 C91 C92 -135.9(4) . . . . ?
C53 C61 C91 C96 49.5(5) . . . . ?
C54 N2 C50 O3 170.9(3) . . . . ?
C54 N2 C50 C51 -10.1(5) . . . . ?
C54 N2 C72 C73A 76.2(7) . . . . ?
C54 N2 C72 C78A -64.4(8) . . . . ?
C54 N2 C72 C73B 112.6(9) . . . . ?
C54 N2 C72 C78B -103.0(8) . . . . ?
C54 C53 C61 C60 -167.2(3) . . . . ?
C54 C53 C61 C91 14.7(5) . . . . ?
C55 C51 C52 C53 175.7(3) . . . . ?
C55 C51 C52 C58 -3.5(5) . . . . ?
C55 C56 C57 C58 -2.0(5) . . . . ?
C55 C56 C57 C62 178.2(3) . . . . ?
C55 C83 C84 C85 -178.2(4) . . . . ?
C55 C83 C88 C87 177.0(4) . . . . ?
C56 C55 C83 C84 53.7(5) . . . . ?
C56 C55 C83 C88 -121.6(4) . . . . ?
C56 C57 C58 C52 2.4(5) . . . . ?
C56 C57 C58 C59 -176.4(3) . . . . ?
C56 C57 C62 C63 -5.7(5) . . . . ?
C56 C57 C62 C71 172.9(3) . . . . ?
C57 C58 C59 C60 -176.2(3) . . . . ?
C57 C58 C59 C70 2.3(5) . . . . ?
C57 C62 C63 C64 175.7(3) . . . . ?
C57 C62 C71 C66 -175.4(3) . . . . ?
C57 C62 C71 C70 4.6(5) . . . . ?
C58 C52 C53 C54 168.2(3) . . . . ?
C58 C52 C53 C61 -5.8(5) . . . . ?
C58 C57 C62 C63 174.6(3) . . . . ?
C58 C57 C62 C71 -6.8(4) . . . . ?
C58 C59 C60 C61 -4.5(5) . . . . ?
C58 C59 C70 C69 175.5(3) . . . . ?
C58 C59 C70 C71 -4.6(4) . . . . ?
C59 C60 C61 C53 -1.4(5) . . . . ?
C59 C60 C61 C91 176.8(3) . . . . ?
C59 C70 C71 C62 1.0(5) . . . . ?
C59 C70 C71 C66 -178.9(3) . . . . ?
C60 C59 C70 C69 -6.0(5) . . . . ?
C60 C59 C70 C71 173.9(3) . . . . ?
C60 C61 C91 C92 46.1(5) . . . . ?
C60 C61 C91 C96 -128.6(4) . . . . ?
C61 C53 C54 O4 14.7(6) . . . . ?
C61 C53 C54 N2 -165.4(3) . . . . ?
C61 C91 C92 C93 -175.9(4) . . . . ?
C61 C91 C96 C95 175.6(4) . . . . ?
C62 C57 C58 C52 -177.9(3) . . . . ?
C62 C57 C58 C59 3.4(5) . . . . ?
C62 C63 C64 C65 1.2(6) . . . . ?
C63 C62 C71 C66 3.3(5) . . . . ?
C63 C62 C71 C70 -176.7(3) . . . . ?
C63 C64 C65 C66 0.2(6) . . . . ?
C64 C65 C66 C67 178.9(4) . . . . ?
C64 C65 C66 C71 0.2(6) . . . . ?
C65 C66 C67 C68 -178.9(4) . . . . ?
C65 C66 C71 C62 -1.9(5) . . . . ?
C65 C66 C71 C70 178.1(3) . . . . ?
C66 C67 C68 C69 0.8(6) . . . . ?
C67 C66 C71 C62 179.3(3) . . . . ?
C67 C66 C71 C70 -0.7(5) . . . . ?
C67 C68 C69 C70 -0.5(5) . . . . ?
C68 C69 C70 C59 179.5(3) . . . . ?
C68 C69 C70 C71 -0.4(5) . . . . ?
C69 C70 C71 C62 -179.0(3) . . . . ?
C69 C70 C71 C66 1.0(5) . . . . ?
C70 C59 C60 C61 177.0(3) . . . . ?
C71 C62 C63 C64 -2.9(5) . . . . ?
C71 C66 C67 C68 -0.2(5) . . . . ?
C72 N2 C50 O3 -10.2(5) . . . . ?
C72 N2 C50 C51 168.8(3) . . . . ?
C72 N2 C54 O4 -9.0(5) . . . . ?
C72 N2 C54 C53 171.2(3) . . . . ?
C72 C73A C74A C75A -174.0(12) . . . . ?
C72 C78A C79A C80A 178.8(10) . . . . ?
C72 C73B C74B C75B -178.3(17) . . . . ?
C72 C78B C79B C80B -179.0(12) . . . . ?
C83 C55 C56 C57 177.2(3) . . . . ?
C83 C84 C85 C86 2.0(8) . . . . ?
C83 C84 C85 C89 -177.3(5) . . . . ?
C84 C83 C88 C87 1.6(7) . . . . ?
C84 C85 C86 C87 -0.2(8) . . . . ?
C84 C85 C89 F13A 52.6(16) . . . . ?
C84 C85 C89 F13B 77(3) . . . . ?
C84 C85 C89 F14A -65.0(12) . . . . ?
C84 C85 C89 F14B -39(2) . . . . ?
C84 C85 C89 F15A 177.0(15) . . . . ?
C84 C85 C89 F15B -160(2) . . . . ?
C85 C86 C87 C88 -0.9(8) . . . . ?
C85 C86 C87 C90 177.9(5) . . . . ?
C86 C85 C89 F13A -126.7(14) . . . . ?
C86 C85 C89 F13B -103(3) . . . . ?
C86 C85 C89 F14A 115.7(12) . . . . ?
C86 C85 C89 F14B 142(2) . . . . ?
C86 C85 C89 F15A -2.3(17) . . . . ?
C86 C85 C89 F15B 21(3) . . . . ?
C86 C87 C88 C83 0.2(7) . . . . ?
C86 C87 C90 F16A 147.4(9) . . . . ?
C86 C87 C90 F16B 91(2) . . . . ?
C86 C87 C90 F17A 30.3(9) . . . . ?
C86 C87 C90 F17B -35(2) . . . . ?
C86 C87 C90 F18A -91.0(9) . . . . ?
C86 C87 C90 F18B -151.5(17) . . . . ?
C88 C83 C84 C85 -2.7(7) . . . . ?
C88 C87 C90 F16A -33.8(11) . . . . ?
C88 C87 C90 F16B -90(2) . . . . ?
C88 C87 C90 F17A -150.9(7) . . . . ?
C88 C87 C90 F17B 144(2) . . . . ?
C88 C87 C90 F18A 87.8(9) . . . . ?
C88 C87 C90 F18B 27.3(18) . . . . ?
C89 C85 C86 C87 179.1(6) . . . . ?
C90 C87 C88 C83 -178.6(5) . . . . ?
C91 C92 C93 C94 0.5(6) . . . . ?
C91 C92 C93 C97 -178.6(4) . . . . ?
C92 C91 C96 C95 0.9(6) . . . . ?
C92 C93 C94 C95 0.3(7) . . . . ?
C92 C93 C97 F19 -47.4(6) . . . . ?
C92 C93 C97 F20 -171.3(5) . . . . ?
C92 C93 C97 F21 68.7(6) . . . . ?
C93 C94 C95 C96 -0.5(7) . . . . ?
C93 C94 C95 C98 177.7(5) . . . . ?
C94 C93 C97 F19 133.5(5) . . . . ?
C94 C93 C97 F20 9.6(7) . . . . ?
C94 C93 C97 F21 -110.3(5) . . . . ?
C94 C95 C96 C91 -0.1(7) . . . . ?
C94 C95 C98 F22 -75.4(7) . . . . ?
C94 C95 C98 F23 35.0(7) . . . . ?
C94 C95 C98 F24 163.4(6) . . . . ?
C96 C91 C92 C93 -1.0(6) . . . . ?
C96 C95 C98 F22 102.8(6) . . . . ?
C96 C95 C98 F23 -146.7(5) . . . . ?
C96 C95 C98 F24 -18.4(9) . . . . ?
C97 C93 C94 C95 179.4(5) . . . . ?
C98 C95 C96 C91 -178.3(5) . . . . ?
C24A C23 C29A C30A 178.1(12) . . . . ?
C24A C25A C26A C27A 176.5(11) . . . . ?
C25A C26A C27A C28A 173.9(12) . . . . ?
C29A C23 C24A C25A -172.2(11) . . . . ?
C29A C30A C31A C32A -177.9(14) . . . . ?
C30A C31A C32A C33A 170.6(17) . . . . ?
C73A C72 C78A C79A 171.8(11) . . . . ?
C73A C74A C75A C76A 173.6(14) . . . . ?
C74A C75A C76A C77A 176.0(16) . . . . ?
C78A C72 C73A C74A -171.5(12) . . . . ?
C78A C79A C80A C81A -175.2(13) . . . . ?
C79A C80A C81A C82A -177.6(19) . . . . ?
C24B C23 C29B C30B -163.4(15) . . . . ?
C24B C25B C26B C27B -176.6(17) . . . . ?
C25B C26B C27B C28B 177(2) . . . . ?
C29B C23 C24B C25B 171.3(13) . . . . ?
C29B C30B C31B C32B -180(2) . . . . ?
C30B C31B C32B C33B 171(2) . . . . ?
C73B C72 C78B C79B -168.6(15) . . . . ?
C73B C74B C75B C76B -179.3(19) . . . . ?
C74B C75B C76B C77B 171(3) . . . . ?
C78B C72 C73B C74B 173.0(14) . . . . ?
C78B C79B C80B C81B 178.4(17) . . . . ?
C79B C80B C81B C82B 171(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 'JG-10 200K'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.912
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_04423c
_database_code_depnum_ccdc_archive 'CCDC 2483853'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_04423c              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The structure shows disorder in the CF3 groups as well as in the aliphatic chains, which have been modeled in two sets of alternative positions. In the case of the C32 and C33 atoms, the disorder is so pronounced that only 75% of the expected electron density for carbons can be located. There are also molecules of very disordered solvent in the interstices that could not be included in the model, so we have applied a correction by means of a solvent mask (SQUEEZE).
;
# Added during the CSD deposition process: Saturday 30 August 2025 11:38 AM
# end Validation Reply Form

_audit_creation_date             2025-07-09
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'JG162 150K / 4b 150K'
_chemical_formula_moiety         'C64.5 H51.75 F12 N O6'
_chemical_formula_sum            'C64.50 H51.75 F12 N O6'
_chemical_formula_weight         1164.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5665(16)
_cell_length_b                   21.8949(10)
_cell_length_c                   17.2854(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.319(10)
_cell_angle_gamma                90
_cell_volume                     6273.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      67.6640
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_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            'clear intense orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2407
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0718
0 1 -1 0.0535
0 0 -1 0.0593
0 0 1 0.0750
0 -1 -1 0.0683
1 1 1 0.0504
-1 -1 -1 0.0484
1 0 0 0.0040
-1 0 0 0.0010
1 1 0 0.0335
1 -1 0 0.0404

_exptl_crystal_recrystallization_method 'obtained from methanol'
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_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    -24.00  28.00   0.50    0.84    --   50.52 -10.00 -61.00  104
  2  ω    -16.00 126.00   0.50    0.84    --   50.52  10.00 111.00  284
  3  ω   -127.00  15.00   0.50    0.84    --  -51.77 -10.00 -61.00  284
  4  ω   -162.00 -21.00   0.50   11.15    --  -87.38 -10.00 -61.00  282
  5  ω     36.00 177.00   0.50   11.15    --  102.49  10.00 111.00  282
  6  ω     19.00 103.00   0.50    0.84    --   50.52-125.00-180.00  168
  7  ω    -45.00 -13.00   0.50   11.15    --  -87.38  45.00  90.00   64
  8  ω    -43.00 -12.00   0.50   11.15    --  -87.38  45.00-120.00   62
  9  ω    -68.00 -24.00   0.50   11.15    --  -87.38  61.00-150.00   88
 10  ω    -46.00 -12.00   0.50   11.15    --  -87.38  45.00 120.00   68
 11  ω    -66.00 -25.00   0.50   11.15    --  -87.38  77.00 -60.00   82
 12  ω   -101.00 -69.00   0.50   11.15    --  -87.38  77.00 -60.00   64
 13  ω     77.00 105.00   0.50   11.15    --  102.49 -95.00-150.00   56
 14  ω     36.00  62.00   0.50   11.15    --  102.49 -95.00-150.00   52
 15  ω     28.00  53.00   0.50   11.15    --  102.49 -45.00-120.00   50
 16  ω     34.00  59.00   0.50   11.15    --  102.49-125.00  30.00   50
 17  ω     26.00  51.00   0.50   11.15    --  102.49 -45.00-180.00   50
 18  ω     69.00 111.00   0.50   11.15    --  102.49-125.00-120.00   84
 19  ω     71.00  99.00   0.50   11.15    --  102.49-125.00-150.00   56
 20  ω     29.00  74.00   0.50   11.15    --  102.49 -61.00 -60.00   90
 21  ω     29.00  57.00   0.50   11.15    --  102.49 -61.00-120.00   56
 22  ω     35.00  62.00   0.50   11.15    --  102.49 -61.00-150.00   54
 23  ω     40.00  88.00   0.50   11.15    --  102.49 -95.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5797
_reflns_number_total             11042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     966
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.1196
_refine_ls_restrained_S_all      1.063
_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)+(0.2300P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3437
_refine_ls_wR_factor_ref         0.3921
_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
 C23-C24A = C24A-C25A = C25A-C26A = C26A-C27A = C27A-C28A
 1.5 with sigma of 0.02
 C23-C24B = C24B-C25B = C25B-C26B = C26B-C27B = C27B-C28B
 1.5 with sigma of 0.02
 C23-C29A = C29A-C30A = C30A-C31A = C31A-C32A = C32A-C33A
 1.5 with sigma of 0.02
 C23-C29B = C29B-C30B = C30B-C31B = C31B-C32B = C32B-C33B
 1.5 with sigma of 0.02
 C56-F1A = C56-F1B = C56-F2A = C56-F2B = C56-F3A = C56-F3B
 1.33 with sigma of 0.02
 C57-F4A = C57-F4B = C57-F5A = C57-F5B = C57-F6A = C57-F6B
 1.33 with sigma of 0.02
 C64-F7A = C64-F7B = C64-F8A = C64-F8B = C64-F9A = C64-F9B
 1.33 with sigma of 0.02
 C65-F10A = C65-F10B = C65-F11A = C65-F11B = C65-F12A = C65-F12B
 1.33 with sigma of 0.02
 C23-C25A = C24A-C26A = C25A-C27A = C26A-C28A
 2.5 with sigma of 0.04
 C23-C25B = C24B-C26B = C25B-C27B = C26B-C28B
 2.5 with sigma of 0.04
 C23-C30A = C29A-C31A = C30A-C32A = C31A-C33A
 2.5 with sigma of 0.04
 C23-C30B = C29B-C31B = C30B-C32B = C31B-C33B
 2.5 with sigma of 0.04
 F1A-F2A = F2A-F3A = F3A-F1A = F1B-F2B = F2B-F3B = F3B-F1B
 2.05 with sigma of 0.04
 F4A-F5A = F5A-F6A = F6A-F4A = F4B-F5B = F5B-F6B = F6B-F4B
 2.05 with sigma of 0.04
 F7A-F8A = F8A-F9A = F9A-F7A = F7B-F8B = F8B-F9B = F9B-F7B
 2.05 with sigma of 0.04
 F10A-F11A = F11A-F12A = F12A-F10A = F10B-F11B = F11B-F12B = F12B-F10B
 2.05 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F1B) = Uanis(F2B) = Uanis(F3B)
Uanis(F4A) = Uanis(F5A) = Uanis(F6A) = Uanis(F4B) = Uanis(F5B) = Uanis(F6B)
Uanis(F9B) = Uanis(F7B) = Uanis(F8B) = Uanis(F9A) = Uanis(F7A) = Uanis(F8A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(3)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(4)
 Sof(H23B)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=1-FVAR(5)
 Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=0.75*(1-
 FVAR(6))
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=0.75*
 FVAR(6)
 Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C23(H23A), C23(H23B)
6.b Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C24B(H24C,H24D), C25A(H25A,H25B), C25B(H25C,H25D), C26A(H26A,
 H26B), C26B(H26C,H26D), C27A(H27A,H27B), C27B(H27C,H27D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D)
6.c Me refined with riding coordinates:
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C16(H16), C18(H18), C20(H20), C35(H35), C37(H37),
 C39(H39), C43(H43), C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59),
  C61(H61), C63(H63)
6.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.1956(7) 0.2097(6) 0.5525(8) 0.1220(15) Uani 0.493(6) 1 d D . P A 1
F1B F 0.1762(8) 0.2244(6) 0.5555(8) 0.1220(15) Uani 0.507(6) 1 d D . P A 2
F2A F 0.1445(7) 0.1504(4) 0.4531(6) 0.1220(15) Uani 0.493(6) 1 d D . P A 1
F2B F 0.1947(7) 0.1588(4) 0.4757(6) 0.1220(15) Uani 0.507(6) 1 d D . P A 2
F3A F 0.0681(5) 0.2112(5) 0.4866(7) 0.1220(15) Uani 0.493(6) 1 d D . P A 1
F3B F 0.0765(6) 0.1765(5) 0.4586(6) 0.1220(15) Uani 0.507(6) 1 d D . P A 2
F4A F 0.0650(13) 0.2322(7) 0.1530(11) 0.1141(12) Uani 0.300(11) 1 d D . P B 1
F4B F 0.1018(5) 0.2396(3) 0.1632(5) 0.1141(12) Uani 0.700(11) 1 d D . P B 2
F5A F -0.0207(8) 0.2883(10) 0.1782(10) 0.1141(12) Uani 0.300(11) 1 d D . P B 1
F5B F -0.0096(4) 0.2549(4) 0.1810(4) 0.1141(12) Uani 0.700(11) 1 d D . P B 2
F6A F 0.0779(11) 0.3287(9) 0.1484(13) 0.1141(12) Uani 0.300(11) 1 d D . P B 1
F6B F 0.0529(5) 0.3297(4) 0.1459(6) 0.1141(12) Uani 0.700(11) 1 d D . P B 2
F7A F 0.2317(9) 0.8379(8) 0.5004(9) 0.1381(17) Uani 0.489(9) 1 d D . P C 1
F7B F 0.2583(8) 0.8397(7) 0.5034(8) 0.1381(17) Uani 0.511(9) 1 d D . P C 2
F8A F 0.2687(8) 0.8859(5) 0.4131(9) 0.1381(17) Uani 0.489(9) 1 d D . P C 1
F8B F 0.2323(9) 0.8969(4) 0.3991(8) 0.1381(17) Uani 0.511(9) 1 d D . P C 2
F9A F 0.1479(7) 0.8817(5) 0.3883(8) 0.1381(17) Uani 0.489(9) 1 d D . P C 1
F9B F 0.1379(7) 0.8576(4) 0.4297(8) 0.1381(17) Uani 0.511(9) 1 d D . P C 2
F10A F 0.1104(17) 0.6994(9) 0.1124(17) 0.190(12) Uani 0.42(3) 1 d D . P D 1
F10B F 0.1413(16) 0.6964(6) 0.1107(7) 0.159(6) Uani 0.58(3) 1 d D . P D 2
F11A F 0.0936(19) 0.7927(13) 0.1199(16) 0.159(10) Uani 0.42(3) 1 d D . P D 1
F11B F 0.0745(7) 0.7720(9) 0.1221(13) 0.135(5) Uani 0.58(3) 1 d D . P D 2
F12A F 0.2017(16) 0.7590(16) 0.1128(19) 0.153(8) Uani 0.42(3) 1 d D . P D 1
F12B F 0.1893(12) 0.7850(13) 0.1174(15) 0.185(9) Uani 0.58(3) 1 d D . P D 2
O1 O 0.6975(2) 0.40073(15) 0.8145(3) 0.0795(11) Uani 1 1 d . . . . .
O2 O 0.7269(2) 0.60155(15) 0.7988(2) 0.0759(10) Uani 1 1 d . . . . .
O3 O 0.6136(3) 0.18471(14) 0.6847(3) 0.0869(12) Uani 1 1 d . . . . .
O4 O 0.5799(2) 0.26279(14) 0.9289(2) 0.0724(10) Uani 1 1 d . . . . .
O5 O 0.7049(3) 0.80929(16) 0.6574(3) 0.0907(13) Uani 1 1 d . . . . .
O6 O 0.6353(3) 0.76650(14) 0.8969(2) 0.0741(10) Uani 1 1 d . . . . .
N1 N 0.6989(3) 0.50367(18) 0.8193(3) 0.0707(11) Uani 1 1 d . . . . .
C1 C 0.6638(3) 0.4479(2) 0.7865(3) 0.0628(12) Uani 1 1 d . . . . .
C2 C 0.5886(3) 0.4500(2) 0.7167(3) 0.0599(11) Uani 1 1 d . . . . .
C3 C 0.5603(3) 0.50646(19) 0.6777(3) 0.0564(11) Uani 1 1 d . . . . .
C4 C 0.6040(3) 0.5617(2) 0.7091(3) 0.0589(11) Uani 1 1 d . . . . .
C5 C 0.6805(3) 0.5583(2) 0.7776(3) 0.0637(12) Uani 1 1 d . . . . .
C6 C 0.5435(3) 0.39716(19) 0.6907(3) 0.0607(12) Uani 1 1 d . . . . .
C7 C 0.4738(3) 0.4006(2) 0.6229(3) 0.0631(12) Uani 1 1 d . . . . .
H7 H 0.444175 0.364151 0.603728 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4456(3) 0.4543(2) 0.5821(3) 0.0595(11) Uani 1 1 d . . . . .
C9 C 0.4880(3) 0.50927(19) 0.6098(3) 0.0563(11) Uani 1 1 d . . . . .
C10 C 0.4612(3) 0.56679(19) 0.5727(3) 0.0575(11) Uani 1 1 d . . . . .
C11 C 0.5041(3) 0.61852(19) 0.6052(3) 0.0579(11) Uani 1 1 d . . . . .
H11 H 0.485686 0.656641 0.579542 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5740(3) 0.61756(19) 0.6748(3) 0.0577(11) Uani 1 1 d . . . . .
C13 C 0.3713(3) 0.4560(2) 0.5103(3) 0.0605(11) Uani 1 1 d . . . . .
C14 C 0.3248(3) 0.4052(2) 0.4803(3) 0.0660(13) Uani 1 1 d . . . . .
H14 H 0.343084 0.367038 0.505889 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2527(3) 0.4061(2) 0.4149(3) 0.0678(13) Uani 1 1 d . . . . .
C16 C 0.2273(4) 0.4618(2) 0.3776(4) 0.0754(14) Uani 1 1 d . . . . .
H16 H 0.178870 0.463651 0.332048 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2713(3) 0.5159(2) 0.4056(3) 0.0697(13) Uani 1 1 d . . . . .
C18 C 0.2413(4) 0.5733(2) 0.3697(4) 0.0774(15) Uani 1 1 d . . . . .
H18 H 0.192434 0.574696 0.324558 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2812(3) 0.6263(2) 0.3989(4) 0.0691(13) Uani 1 1 d . . . . .
C20 C 0.3531(3) 0.6239(2) 0.4658(3) 0.0672(13) Uani 1 1 d . . . . .
H20 H 0.380289 0.661046 0.486338 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3860(3) 0.5696(2) 0.5031(3) 0.0606(12) Uani 1 1 d . . . . .
C22 C 0.3427(3) 0.5135(2) 0.4726(3) 0.0620(12) Uani 1 1 d . . . . .
C23 C 0.7609(4) 0.5030(3) 0.9034(4) 0.0924(17) Uani 1 1 d D . . . .
H23A H 0.750601 0.547247 0.910567 0.111 Uiso 0.456(11) 1 calc R U P E 1
H23B H 0.742345 0.461882 0.914886 0.111 Uiso 0.544(11) 1 calc R U P E 2
C24A C 0.7362(8) 0.4877(6) 0.9721(8) 0.087(4) Uani 0.456(11) 1 d D . P E 1
H24A H 0.784271 0.488819 1.022278 0.104 Uiso 0.456(11) 1 calc R U P E 1
H24B H 0.715742 0.445238 0.965123 0.104 Uiso 0.456(11) 1 calc R U P E 1
C24B C 0.7234(9) 0.5341(7) 0.9643(8) 0.102(4) Uani 0.544(11) 1 d D . P E 2
H24C H 0.752701 0.517863 1.019613 0.122 Uiso 0.544(11) 1 calc R U P E 2
H24D H 0.736237 0.578177 0.965436 0.122 Uiso 0.544(11) 1 calc R U P E 2
C25A C 0.6735(11) 0.5277(10) 0.9848(11) 0.095(5) Uani 0.456(11) 1 d D . P E 1
H25A H 0.626125 0.527393 0.934059 0.115 Uiso 0.456(11) 1 calc R U P E 1
H25B H 0.694628 0.570043 0.992933 0.115 Uiso 0.456(11) 1 calc R U P E 1
C25B C 0.6344(10) 0.5290(9) 0.9520(9) 0.102(5) Uani 0.544(11) 1 d D . P E 2
H25C H 0.620161 0.485126 0.945396 0.122 Uiso 0.544(11) 1 calc R U P E 2
H25D H 0.604966 0.549128 0.899249 0.122 Uiso 0.544(11) 1 calc R U P E 2
C26A C 0.6458(11) 0.5118(7) 1.0548(10) 0.104(5) Uani 0.456(11) 1 d D . P E 1
H26A H 0.625979 0.469118 1.046366 0.125 Uiso 0.456(11) 1 calc R U P E 1
H26B H 0.693902 0.511940 1.104914 0.125 Uiso 0.456(11) 1 calc R U P E 1
C26B C 0.6011(13) 0.5547(7) 1.0163(10) 0.134(6) Uani 0.544(11) 1 d D . P E 2
H26C H 0.624247 0.595907 1.031737 0.161 Uiso 0.544(11) 1 calc R U P E 2
H26D H 0.542068 0.559589 0.990582 0.161 Uiso 0.544(11) 1 calc R U P E 2
C27A C 0.5827(14) 0.5488(9) 1.0727(15) 0.125(7) Uani 0.456(11) 1 d D . P E 1
H27A H 0.530616 0.542521 1.028327 0.150 Uiso 0.456(11) 1 calc R U P E 1
H27B H 0.596934 0.592556 1.072986 0.150 Uiso 0.456(11) 1 calc R U P E 1
C27B C 0.6163(14) 0.5185(8) 1.0925(10) 0.122(6) Uani 0.544(11) 1 d D . P E 2
H27C H 0.600933 0.475607 1.076612 0.146 Uiso 0.544(11) 1 calc R U P E 2
H27D H 0.675076 0.518919 1.122352 0.146 Uiso 0.544(11) 1 calc R U P E 2
C28A C 0.573(3) 0.5331(12) 1.153(2) 0.153(16) Uani 0.456(11) 1 d D . P E 1
H28A H 0.530517 0.558860 1.161343 0.230 Uiso 0.456(11) 1 calc R U P E 1
H28B H 0.557351 0.490063 1.152605 0.230 Uiso 0.456(11) 1 calc R U P E 1
H28C H 0.623705 0.540127 1.197290 0.230 Uiso 0.456(11) 1 calc R U P E 1
C28B C 0.5747(15) 0.5377(15) 1.1505(12) 0.129(11) Uani 0.544(11) 1 d D . P E 2
H28D H 0.589836 0.510202 1.197917 0.193 Uiso 0.544(11) 1 calc R U P E 2
H28E H 0.590690 0.579542 1.168935 0.193 Uiso 0.544(11) 1 calc R U P E 2
H28F H 0.516230 0.536046 1.123000 0.193 Uiso 0.544(11) 1 calc R U P E 2
C29A C 0.8439(8) 0.5161(7) 0.9149(10) 0.091(4) Uani 0.456(11) 1 d D . P E 1
H29A H 0.877326 0.508090 0.972509 0.109 Uiso 0.456(11) 1 calc R U P E 1
H29B H 0.850138 0.559566 0.902581 0.109 Uiso 0.456(11) 1 calc R U P E 1
C29B C 0.8431(8) 0.4785(9) 0.9128(13) 0.118(5) Uani 0.544(11) 1 d D . P E 2
H29C H 0.877400 0.486738 0.970060 0.142 Uiso 0.544(11) 1 calc R U P E 2
H29D H 0.837730 0.433546 0.907192 0.142 Uiso 0.544(11) 1 calc R U P E 2
C30A C 0.8712(10) 0.4754(10) 0.8577(13) 0.085(5) Uani 0.456(11) 1 d D . P E 1
H30A H 0.857013 0.432819 0.866363 0.103 Uiso 0.456(11) 1 calc R U P E 1
H30B H 0.838943 0.486572 0.800710 0.103 Uiso 0.456(11) 1 calc R U P E 1
C30B C 0.8893(14) 0.4987(11) 0.8596(15) 0.128(8) Uani 0.544(11) 1 d D . P E 2
H30C H 0.889639 0.543868 0.859044 0.154 Uiso 0.544(11) 1 calc R U P E 2
H30D H 0.859903 0.484937 0.802949 0.154 Uiso 0.544(11) 1 calc R U P E 2
C31A C 0.9559(10) 0.476(2) 0.8637(13) 0.142(13) Uani 0.456(11) 1 d D . P E 1
H31A H 0.979449 0.507216 0.906785 0.171 Uiso 0.456(11) 1 calc R U P E 1
H31B H 0.976124 0.436563 0.889845 0.171 Uiso 0.456(11) 1 calc R U P E 1
C31B C 0.9739(14) 0.4772(15) 0.8818(17) 0.169(11) Uani 0.544(11) 1 d D . P E 2
H31C H 1.010706 0.512452 0.900307 0.203 Uiso 0.544(11) 1 calc R U P E 2
H31D H 0.985098 0.448085 0.928106 0.203 Uiso 0.544(11) 1 calc R U P E 2
C32A C 1.0010(14) 0.4849(15) 0.8083(17) 0.116(10) Uani 0.342(9) 1 d D . P E 1
H32A H 1.006409 0.529451 0.801640 0.140 Uiso 0.342(9) 1 calc R U P E 1
H32B H 0.967824 0.468734 0.754106 0.140 Uiso 0.342(9) 1 calc R U P E 1
C32B C 0.9901(13) 0.4470(11) 0.8122(14) 0.118(7) Uani 0.408(9) 1 d D . P E 2
H32C H 0.946686 0.458014 0.760849 0.142 Uiso 0.408(9) 1 calc R U P E 2
H32D H 0.988337 0.402210 0.819121 0.142 Uiso 0.408(9) 1 calc R U P E 2
C33A C 1.0833(13) 0.457(2) 0.829(2) 0.101(10) Uani 0.342(9) 1 d D . P E 1
H33A H 1.105925 0.467232 0.785628 0.151 Uiso 0.342(9) 1 calc R U P E 1
H33B H 1.118368 0.474026 0.881218 0.151 Uiso 0.342(9) 1 calc R U P E 1
H33C H 1.079573 0.412977 0.833424 0.151 Uiso 0.342(9) 1 calc R U P E 1
C33B C 1.0694(15) 0.464(2) 0.8041(19) 0.142(13) Uani 0.408(9) 1 d D . P E 2
H33D H 1.076134 0.442235 0.757024 0.212 Uiso 0.408(9) 1 calc R U P E 2
H33E H 1.071249 0.507912 0.795742 0.212 Uiso 0.408(9) 1 calc R U P E 2
H33F H 1.112948 0.452043 0.854082 0.212 Uiso 0.408(9) 1 calc R U P E 2
C34 C 0.5624(3) 0.3361(2) 0.7327(3) 0.0625(12) Uani 1 1 d . . . . .
C35 C 0.5787(3) 0.2878(2) 0.6902(3) 0.0653(13) Uani 1 1 d . . . . .
H35 H 0.576308 0.291912 0.634733 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5995(3) 0.2310(2) 0.7325(3) 0.0664(13) Uani 1 1 d . . . . .
C37 C 0.5994(3) 0.2244(2) 0.8109(3) 0.0641(12) Uani 1 1 d . . . . .
H37 H 0.612760 0.186207 0.838225 0.077 Uiso 1 1 calc R U . . .
C38 C 0.5794(3) 0.2743(2) 0.8507(3) 0.0630(12) Uani 1 1 d . . . . .
C39 C 0.5594(3) 0.3303(2) 0.8113(3) 0.0626(12) Uani 1 1 d . . . . .
H39 H 0.544045 0.363857 0.837832 0.075 Uiso 1 1 calc R U . . .
C40 C 0.6363(6) 0.1275(3) 0.7258(5) 0.114(3) Uani 1 1 d . . . . .
H40A H 0.649341 0.098465 0.688917 0.170 Uiso 1 1 calc R U . . .
H40B H 0.591436 0.111598 0.741636 0.170 Uiso 1 1 calc R U . . .
H40C H 0.683569 0.133350 0.774866 0.170 Uiso 1 1 calc R U . . .
C41 C 0.5543(5) 0.3111(3) 0.9697(4) 0.0876(18) Uani 1 1 d . . . . .
H41A H 0.498486 0.322062 0.938560 0.131 Uiso 1 1 calc R U . . .
H41B H 0.589269 0.346642 0.973766 0.131 Uiso 1 1 calc R U . . .
H41C H 0.557591 0.297712 1.024819 0.131 Uiso 1 1 calc R U . . .
C42 C 0.6076(3) 0.67764(19) 0.7100(3) 0.0605(12) Uani 1 1 d . . . . .
C43 C 0.6405(3) 0.7177(2) 0.6683(3) 0.0658(13) Uani 1 1 d . . . . .
H43 H 0.641426 0.707704 0.615151 0.079 Uiso 1 1 calc R U . . .
C44 C 0.6725(4) 0.7736(2) 0.7048(4) 0.0704(13) Uani 1 1 d . . . . .
C45 C 0.6697(3) 0.7885(2) 0.7804(4) 0.0690(13) Uani 1 1 d . . . . .
H45 H 0.690686 0.826443 0.804789 0.083 Uiso 1 1 calc R U . . .
C46 C 0.6357(3) 0.7476(2) 0.8218(3) 0.0621(12) Uani 1 1 d . . . . .
C47 C 0.6040(3) 0.6920(2) 0.7876(3) 0.0626(12) Uani 1 1 d . . . . .
H47 H 0.580607 0.664591 0.815856 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7545(5) 0.8585(3) 0.6981(5) 0.104(2) Uani 1 1 d . . . . .
H48A H 0.781255 0.876390 0.661955 0.156 Uiso 1 1 calc R U . . .
H48B H 0.795196 0.843450 0.748201 0.156 Uiso 1 1 calc R U . . .
H48C H 0.721178 0.889557 0.712281 0.156 Uiso 1 1 calc R U . . .
C49 C 0.6093(5) 0.7226(3) 0.9449(4) 0.095(2) Uani 1 1 d . . . . .
H49A H 0.552713 0.711919 0.916493 0.143 Uiso 1 1 calc R U . . .
H49B H 0.614744 0.740167 0.998603 0.143 Uiso 1 1 calc R U . . .
H49C H 0.642688 0.685787 0.952241 0.143 Uiso 1 1 calc R U . . .
C50 C 0.2025(4) 0.3502(2) 0.3878(4) 0.0752(14) Uani 1 1 d . . . . .
C51 C 0.1976(4) 0.3060(2) 0.4449(4) 0.0749(14) Uani 1 1 d . . . . .
H51 H 0.228293 0.310615 0.501209 0.090 Uiso 1 1 calc R U . . .
C52 C 0.1476(4) 0.2553(3) 0.4189(4) 0.0821(15) Uani 1 1 d . . . . .
C53 C 0.1007(4) 0.2478(3) 0.3360(4) 0.0871(17) Uani 1 1 d . . . . .
H53 H 0.065337 0.213988 0.318351 0.105 Uiso 1 1 calc R U . . .
C54 C 0.1082(4) 0.2915(3) 0.2813(4) 0.0839(15) Uani 1 1 d . . . . .
C55 C 0.1588(3) 0.3422(3) 0.3050(4) 0.0788(15) Uani 1 1 d . . . . .
H55 H 0.163279 0.370739 0.265347 0.095 Uiso 1 1 calc R U . . .
C56 C 0.1425(5) 0.2090(3) 0.4774(5) 0.110(2) Uani 1 1 d D . . . .
C57 C 0.0615(4) 0.2818(4) 0.1948(5) 0.1067(19) Uani 1 1 d D . . . .
C58 C 0.2475(4) 0.6862(3) 0.3620(4) 0.0781(15) Uani 1 1 d . . . . .
C59 C 0.2144(3) 0.6900(3) 0.2754(4) 0.0811(16) Uani 1 1 d . . . . .
H59 H 0.214954 0.655477 0.242286 0.097 Uiso 1 1 calc R U . . .
C60 C 0.1810(4) 0.7451(3) 0.2396(5) 0.0918(17) Uani 1 1 d . . . . .
C61 C 0.1804(4) 0.7958(3) 0.2886(5) 0.1008(19) Uani 1 1 d . . . . .
H61 H 0.157637 0.833239 0.263654 0.121 Uiso 1 1 calc R U . . .
C62 C 0.2131(4) 0.7919(3) 0.3737(5) 0.0970(18) Uani 1 1 d . . . . .
C63 C 0.2466(4) 0.7369(2) 0.4086(4) 0.0843(17) Uani 1 1 d . . . . .
H63 H 0.269618 0.734190 0.466517 0.101 Uiso 1 1 calc R U . . .
C64 C 0.2101(6) 0.8443(3) 0.4219(6) 0.131(2) Uani 1 1 d D . . . .
C65 C 0.1480(4) 0.7497(3) 0.1500(5) 0.108(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A C56 1.324(13) . ?
F1B C56 1.326(13) . ?
F2A C56 1.354(11) . ?
F2B C56 1.437(11) . ?
F3A C56 1.368(11) . ?
F3B C56 1.306(10) . ?
F4A C57 1.317(14) . ?
F4B C57 1.382(9) . ?
F5A C57 1.383(14) . ?
F5B C57 1.330(9) . ?
F6A C57 1.392(16) . ?
F6B C57 1.324(10) . ?
F7A C64 1.290(14) . ?
F7B C64 1.387(14) . ?
F8A C64 1.420(13) . ?
F8B C64 1.316(12) . ?
F9A C64 1.334(11) . ?
F9B C64 1.351(12) . ?
F10A C65 1.335(16) . ?
F10B C65 1.335(13) . ?
F11A C65 1.321(15) . ?
F11B C65 1.314(12) . ?
F12A C65 1.321(15) . ?
F12B C65 1.309(14) . ?
O1 C1 1.208(6) . ?
O2 C5 1.224(6) . ?
O3 C36 1.380(6) . ?
O3 C40 1.429(7) . ?
O4 C38 1.374(6) . ?
O4 C41 1.423(7) . ?
O5 C44 1.386(6) . ?
O5 C48 1.417(8) . ?
O6 C46 1.365(6) . ?
O6 C49 1.439(7) . ?
N1 C1 1.402(6) . ?
N1 C5 1.379(6) . ?
N1 C23 1.501(8) . ?
C1 C2 1.465(7) . ?
C2 C3 1.417(6) . ?
C2 C6 1.391(7) . ?
C3 C4 1.439(7) . ?
C3 C9 1.418(7) . ?
C4 C5 1.471(7) . ?
C4 C12 1.385(6) . ?
C6 C7 1.389(7) . ?
C6 C34 1.504(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(7) . ?
C8 C9 1.413(7) . ?
C8 C13 1.475(7) . ?
C9 C10 1.421(6) . ?
C10 C11 1.373(7) . ?
C10 C21 1.464(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(7) . ?
C12 C42 1.488(7) . ?
C13 C14 1.376(7) . ?
C13 C22 1.431(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(8) . ?
C15 C16 1.382(8) . ?
C15 C50 1.489(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(8) . ?
C17 C18 1.423(8) . ?
C17 C22 1.400(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(8) . ?
C19 C20 1.403(8) . ?
C19 C58 1.492(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(7) . ?
C21 C22 1.448(7) . ?
C23 H23A 1.0000 . ?
C23 H23B 1.0000 . ?
C23 C24A 1.432(13) . ?
C23 C24B 1.569(13) . ?
C23 C29A 1.433(14) . ?
C23 C29B 1.498(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.480(15) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.511(16) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.488(16) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.524(15) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.486(16) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.484(17) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.493(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.483(16) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.521(16) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.482(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.457(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.483(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.443(17) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.481(18) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.497(17) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.491(19) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.372(7) . ?
C34 C39 1.384(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.427(7) . ?
C36 C37 1.364(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(7) . ?
C38 C39 1.390(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.378(7) . ?
C42 C47 1.398(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(7) . ?
C44 C45 1.363(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(7) . ?
C46 C47 1.386(7) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.406(8) . ?
C50 C55 1.393(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(8) . ?
C52 C53 1.406(9) . ?
C52 C56 1.457(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(9) . ?
C54 C55 1.396(8) . ?
C54 C57 1.464(10) . ?
C55 H55 0.9500 . ?
C58 C59 1.418(9) . ?
C58 C63 1.374(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(8) . ?
C60 C61 1.399(10) . ?
C60 C65 1.467(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(11) . ?
C62 C63 1.387(8) . ?
C62 C64 1.431(11) . ?
C63 H63 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O3 C40 115.0(5) . . ?
C38 O4 C41 116.8(4) . . ?
C44 O5 C48 116.1(5) . . ?
C46 O6 C49 116.6(4) . . ?
C1 N1 C23 117.7(4) . . ?
C5 N1 C1 123.3(5) . . ?
C5 N1 C23 118.9(4) . . ?
O1 C1 N1 119.4(5) . . ?
O1 C1 C2 123.1(4) . . ?
N1 C1 C2 117.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C6 C2 C1 120.1(4) . . ?
C6 C2 C3 120.0(5) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 C9 120.6(4) . . ?
C9 C3 C4 119.7(4) . . ?
C3 C4 C5 119.5(4) . . ?
C12 C4 C3 120.1(5) . . ?
C12 C4 C5 120.4(4) . . ?
O2 C5 N1 119.8(5) . . ?
O2 C5 C4 122.9(4) . . ?
N1 C5 C4 117.3(4) . . ?
C2 C6 C34 124.9(5) . . ?
C7 C6 C2 118.5(4) . . ?
C7 C6 C34 116.6(4) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.1(5) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 C13 121.4(4) . . ?
C9 C8 C13 119.0(4) . . ?
C3 C9 C10 119.0(4) . . ?
C8 C9 C3 118.1(4) . . ?
C8 C9 C10 122.9(5) . . ?
C9 C10 C21 118.8(4) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 C21 121.7(4) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.9(4) . . ?
C12 C11 H11 118.6 . . ?
C4 C12 C11 118.7(4) . . ?
C4 C12 C42 124.2(5) . . ?
C11 C12 C42 117.0(4) . . ?
C14 C13 C8 123.2(4) . . ?
C14 C13 C22 117.7(5) . . ?
C22 C13 C8 119.0(4) . . ?
C13 C14 H14 117.9 . . ?
C13 C14 C15 124.2(5) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C50 121.9(5) . . ?
C16 C15 C14 117.2(5) . . ?
C16 C15 C50 120.8(5) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 120.7(5) . . ?
C22 C17 C16 119.5(5) . . ?
C22 C17 C18 119.7(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 C58 120.5(5) . . ?
C20 C19 C58 120.4(5) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(5) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C10 122.8(4) . . ?
C20 C21 C22 118.1(5) . . ?
C22 C21 C10 119.1(4) . . ?
C13 C22 C21 121.2(5) . . ?
C17 C22 C13 119.5(4) . . ?
C17 C22 C21 119.3(4) . . ?
N1 C23 H23A 90.4 . . ?
N1 C23 H23B 91.2 . . ?
N1 C23 C24B 108.4(7) . . ?
C24A C23 N1 119.0(7) . . ?
C24A C23 H23A 90.4 . . ?
C24A C23 C29A 120.3(10) . . ?
C24B C23 H23B 91.2 . . ?
C29A C23 N1 120.7(9) . . ?
C29A C23 H23A 90.4 . . ?
C29B C23 N1 118.2(9) . . ?
C29B C23 H23B 91.2 . . ?
C29B C23 C24B 133.3(11) . . ?
C23 C24A H24A 108.4 . . ?
C23 C24A H24B 108.4 . . ?
C23 C24A C25A 115.4(11) . . ?
H24A C24A H24B 107.5 . . ?
C25A C24A H24A 108.4 . . ?
C25A C24A H24B 108.4 . . ?
C23 C24B H24C 107.0 . . ?
C23 C24B H24D 107.0 . . ?
H24C C24B H24D 106.8 . . ?
C25B C24B C23 121.2(10) . . ?
C25B C24B H24C 107.0 . . ?
C25B C24B H24D 107.0 . . ?
C24A C25A H25A 108.2 . . ?
C24A C25A H25B 108.2 . . ?
C24A C25A C26A 116.2(13) . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A H25A 108.2 . . ?
C26A C25A H25B 108.2 . . ?
C24B C25B H25C 107.3 . . ?
C24B C25B H25D 107.3 . . ?
C24B C25B C26B 119.9(14) . . ?
H25C C25B H25D 106.9 . . ?
C26B C25B H25C 107.3 . . ?
C26B C25B H25D 107.3 . . ?
C25A C26A H26A 107.2 . . ?
C25A C26A H26B 107.2 . . ?
H26A C26A H26B 106.8 . . ?
C27A C26A C25A 120.5(14) . . ?
C27A C26A H26A 107.2 . . ?
C27A C26A H26B 107.2 . . ?
C25B C26B H26C 108.1 . . ?
C25B C26B H26D 108.1 . . ?
H26C C26B H26D 107.3 . . ?
C27B C26B C25B 116.8(14) . . ?
C27B C26B H26C 108.1 . . ?
C27B C26B H26D 108.1 . . ?
C26A C27A H27A 109.0 . . ?
C26A C27A H27B 109.0 . . ?
C26A C27A C28A 113.1(19) . . ?
H27A C27A H27B 107.8 . . ?
C28A C27A H27A 109.0 . . ?
C28A C27A H27B 109.0 . . ?
C26B C27B H27C 107.9 . . ?
C26B C27B H27D 107.9 . . ?
H27C C27B H27D 107.2 . . ?
C28B C27B C26B 117.7(18) . . ?
C28B C27B H27C 107.9 . . ?
C28B C27B H27D 107.9 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C23 C29A H29A 110.0 . . ?
C23 C29A H29B 110.0 . . ?
C23 C29A C30A 108.6(11) . . ?
H29A C29A H29B 108.4 . . ?
C30A C29A H29A 110.0 . . ?
C30A C29A H29B 110.0 . . ?
C23 C29B H29C 106.8 . . ?
C23 C29B H29D 106.8 . . ?
H29C C29B H29D 106.6 . . ?
C30B C29B C23 122.1(15) . . ?
C30B C29B H29C 106.8 . . ?
C30B C29B H29D 106.8 . . ?
C29A C30A H30A 107.6 . . ?
C29A C30A H30B 107.6 . . ?
H30A C30A H30B 107.1 . . ?
C31A C30A C29A 118.7(18) . . ?
C31A C30A H30A 107.6 . . ?
C31A C30A H30B 107.6 . . ?
C29B C30B H30C 108.1 . . ?
C29B C30B H30D 108.1 . . ?
C29B C30B C31B 117(2) . . ?
H30C C30B H30D 107.3 . . ?
C31B C30B H30C 108.1 . . ?
C31B C30B H30D 108.1 . . ?
C30A C31A H31A 103.0 . . ?
C30A C31A H31B 103.0 . . ?
H31A C31A H31B 105.1 . . ?
C32A C31A C30A 136.5(19) . . ?
C32A C31A H31A 103.0 . . ?
C32A C31A H31B 103.0 . . ?
C30B C31B H31C 109.2 . . ?
C30B C31B H31D 109.2 . . ?
H31C C31B H31D 107.9 . . ?
C32B C31B C30B 112.1(19) . . ?
C32B C31B H31C 109.2 . . ?
C32B C31B H31D 109.2 . . ?
C31A C32A H32A 107.5 . . ?
C31A C32A H32B 107.5 . . ?
C31A C32A C33A 119(2) . . ?
H32A C32A H32B 107.0 . . ?
C33A C32A H32A 107.5 . . ?
C33A C32A H32B 107.5 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
C31B C32B C33B 114(2) . . ?
H32C C32B H32D 107.7 . . ?
C33B C32B H32C 108.8 . . ?
C33B C32B H32D 108.8 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35 C34 C6 118.6(5) . . ?
C35 C34 C39 122.5(4) . . ?
C39 C34 C6 118.8(4) . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.5(5) . . ?
C36 C35 H35 121.3 . . ?
O3 C36 C35 113.5(5) . . ?
C37 C36 O3 125.2(4) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
O4 C38 C37 114.8(4) . . ?
O4 C38 C39 124.2(4) . . ?
C39 C38 C37 121.0(5) . . ?
C34 C39 C38 118.4(4) . . ?
C34 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C12 121.8(5) . . ?
C43 C42 C47 121.2(4) . . ?
C47 C42 C12 117.0(4) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
O5 C44 C43 114.0(5) . . ?
C45 C44 O5 125.8(5) . . ?
C45 C44 C43 120.2(5) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
O6 C46 C45 115.5(4) . . ?
O6 C46 C47 123.0(5) . . ?
C47 C46 C45 121.5(5) . . ?
C42 C47 H47 121.0 . . ?
C46 C47 C42 117.9(5) . . ?
C46 C47 H47 121.0 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C15 120.9(5) . . ?
C55 C50 C15 119.6(5) . . ?
C55 C50 C51 119.5(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(6) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 121.1(6) . . ?
C51 C52 C56 120.5(6) . . ?
C53 C52 C56 118.4(6) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 C52 117.4(6) . . ?
C54 C53 H53 121.3 . . ?
C53 C54 C55 123.1(6) . . ?
C53 C54 C57 116.8(6) . . ?
C55 C54 C57 120.1(6) . . ?
C50 C55 C54 118.8(6) . . ?
C50 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
F1A C56 F2A 103.5(8) . . ?
F1A C56 F3A 106.0(9) . . ?
F1A C56 C52 119.2(8) . . ?
F1B C56 F2B 98.1(9) . . ?
F1B C56 C52 114.9(8) . . ?
F2A C56 F3A 101.2(7) . . ?
F2A C56 C52 115.5(7) . . ?
F2B C56 C52 109.4(7) . . ?
F3A C56 C52 109.6(7) . . ?
F3B C56 F1B 116.9(9) . . ?
F3B C56 F2B 95.7(7) . . ?
F3B C56 C52 117.3(8) . . ?
F4A C57 F5A 101.9(10) . . ?
F4A C57 F6A 103.6(13) . . ?
F4A C57 C54 124.6(10) . . ?
F4B C57 C54 108.3(7) . . ?
F5A C57 F6A 101.9(11) . . ?
F5A C57 C54 113.0(9) . . ?
F5B C57 F4B 101.9(6) . . ?
F5B C57 C54 115.0(7) . . ?
F6A C57 C54 109.2(10) . . ?
F6B C57 F4B 104.0(8) . . ?
F6B C57 F5B 109.6(7) . . ?
F6B C57 C54 116.4(7) . . ?
C59 C58 C19 117.9(5) . . ?
C63 C58 C19 122.7(6) . . ?
C63 C58 C59 119.4(5) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(6) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 120.3(7) . . ?
C59 C60 C65 119.3(7) . . ?
C61 C60 C65 120.3(6) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(6) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C64 118.9(6) . . ?
C63 C62 C61 118.7(7) . . ?
C63 C62 C64 122.4(8) . . ?
C58 C63 C62 122.1(7) . . ?
C58 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
F7A C64 F8A 102.2(11) . . ?
F7A C64 F9A 116.0(11) . . ?
F7A C64 C62 118.0(9) . . ?
F7B C64 C62 113.9(9) . . ?
F8A C64 C62 106.6(9) . . ?
F8B C64 F7B 103.1(10) . . ?
F8B C64 F9B 103.0(7) . . ?
F8B C64 C62 117.1(9) . . ?
F9A C64 F8A 94.5(8) . . ?
F9A C64 C62 114.9(9) . . ?
F9B C64 F7B 101.1(11) . . ?
F9B C64 C62 116.5(8) . . ?
F10A C65 C60 114.6(13) . . ?
F10B C65 C60 114.5(7) . . ?
F11A C65 F10A 102.7(15) . . ?
F11A C65 C60 116.5(13) . . ?
F11B C65 F10B 103.2(12) . . ?
F11B C65 C60 114.2(11) . . ?
F12A C65 F10A 102.0(18) . . ?
F12A C65 F11A 103.8(17) . . ?
F12A C65 C60 115.4(16) . . ?
F12B C65 F10B 105.4(14) . . ?
F12B C65 F11B 103.8(12) . . ?
F12B C65 C60 114.5(12) . . ?

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
_geom_hbond_publ_flag
C23 H23A O2 1.00 2.19 2.750(7) 114.0 . yes
C23 H23B O1 1.00 2.13 2.737(8) 117.6 . yes
C24A H24B F7A 0.99 2.52 3.34(2) 139.1 2_646 yes
C24A H24B F8A 0.99 2.41 3.004(18) 117.9 2_646 yes
C24B H24D F2B 0.99 2.19 3.101(17) 151.9 2_656 yes
C29A H29B O2 0.99 2.49 3.004(17) 112.3 . yes
C29B H29D O1 0.99 2.56 3.075(19) 112.4 . yes
C40 H40A F8A 0.98 2.64 3.359(15) 130.3 3_666 yes
C41 H41B F7B 0.98 2.58 3.229(16) 123.9 2_646 yes
C41 H41C O3 0.98 2.64 3.514(8) 149.0 4_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -168.6(5) . . . . ?
O1 C1 C2 C6 13.9(8) . . . . ?
O3 C36 C37 C38 -176.2(5) . . . . ?
O4 C38 C39 C34 179.1(5) . . . . ?
O5 C44 C45 C46 -179.4(5) . . . . ?
O6 C46 C47 C42 179.8(5) . . . . ?
N1 C1 C2 C3 8.9(7) . . . . ?
N1 C1 C2 C6 -168.7(5) . . . . ?
N1 C23 C24A C25A -59.1(16) . . . . ?
N1 C23 C24B C25B 32.6(15) . . . . ?
N1 C23 C29A C30A -51.8(18) . . . . ?
N1 C23 C29B C30B 49(2) . . . . ?
C1 N1 C5 O2 -160.5(5) . . . . ?
C1 N1 C5 C4 20.1(8) . . . . ?
C1 N1 C23 C24A -66.6(9) . . . . ?
C1 N1 C23 C24B -109.2(8) . . . . ?
C1 N1 C23 C29A 111.9(9) . . . . ?
C1 N1 C23 C29B 74.5(10) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C1 C2 C3 C9 179.6(4) . . . . ?
C1 C2 C6 C7 -178.2(5) . . . . ?
C1 C2 C6 C34 4.5(8) . . . . ?
C2 C3 C4 C5 4.2(7) . . . . ?
C2 C3 C4 C12 -175.7(5) . . . . ?
C2 C3 C9 C8 -0.5(7) . . . . ?
C2 C3 C9 C10 179.5(4) . . . . ?
C2 C6 C7 C8 -2.5(8) . . . . ?
C2 C6 C34 C35 -118.5(6) . . . . ?
C2 C6 C34 C39 64.1(7) . . . . ?
C3 C2 C6 C7 4.3(7) . . . . ?
C3 C2 C6 C34 -173.0(5) . . . . ?
C3 C4 C5 O2 168.1(5) . . . . ?
C3 C4 C5 N1 -12.5(7) . . . . ?
C3 C4 C12 C11 -5.0(7) . . . . ?
C3 C4 C12 C42 170.6(5) . . . . ?
C3 C9 C10 C11 -2.5(7) . . . . ?
C3 C9 C10 C21 -179.4(4) . . . . ?
C4 C3 C9 C8 -178.4(4) . . . . ?
C4 C3 C9 C10 1.6(7) . . . . ?
C4 C12 C42 C43 117.5(6) . . . . ?
C4 C12 C42 C47 -63.0(7) . . . . ?
C5 N1 C1 O1 159.2(5) . . . . ?
C5 N1 C1 C2 -18.4(8) . . . . ?
C5 N1 C23 C24A 114.6(8) . . . . ?
C5 N1 C23 C24B 72.0(8) . . . . ?
C5 N1 C23 C29A -66.9(10) . . . . ?
C5 N1 C23 C29B -104.4(10) . . . . ?
C5 C4 C12 C11 175.0(4) . . . . ?
C5 C4 C12 C42 -9.4(7) . . . . ?
C6 C2 C3 C4 175.1(5) . . . . ?
C6 C2 C3 C9 -2.8(7) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C6 C7 C8 C13 180.0(5) . . . . ?
C6 C34 C35 C36 177.7(5) . . . . ?
C6 C34 C39 C38 -178.0(5) . . . . ?
C7 C6 C34 C35 64.1(7) . . . . ?
C7 C6 C34 C39 -113.2(6) . . . . ?
C7 C8 C9 C3 2.2(7) . . . . ?
C7 C8 C9 C10 -177.8(5) . . . . ?
C7 C8 C13 C14 1.3(8) . . . . ?
C7 C8 C13 C22 177.0(5) . . . . ?
C8 C9 C10 C11 177.5(5) . . . . ?
C8 C9 C10 C21 0.6(7) . . . . ?
C8 C13 C14 C15 177.1(5) . . . . ?
C8 C13 C22 C17 -178.5(5) . . . . ?
C8 C13 C22 C21 0.9(7) . . . . ?
C9 C3 C4 C5 -177.8(4) . . . . ?
C9 C3 C4 C12 2.2(7) . . . . ?
C9 C8 C13 C14 -178.0(5) . . . . ?
C9 C8 C13 C22 -2.3(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C21 C20 176.6(5) . . . . ?
C9 C10 C21 C22 -2.0(7) . . . . ?
C10 C11 C12 C4 4.3(7) . . . . ?
C10 C11 C12 C42 -171.7(5) . . . . ?
C10 C21 C22 C13 1.3(7) . . . . ?
C10 C21 C22 C17 -179.3(5) . . . . ?
C11 C10 C21 C20 -0.2(8) . . . . ?
C11 C10 C21 C22 -178.8(5) . . . . ?
C11 C12 C42 C43 -66.8(6) . . . . ?
C11 C12 C42 C47 112.7(5) . . . . ?
C12 C4 C5 O2 -12.0(8) . . . . ?
C12 C4 C5 N1 167.5(5) . . . . ?
C12 C42 C43 C44 -179.1(5) . . . . ?
C12 C42 C47 C46 179.4(5) . . . . ?
C13 C8 C9 C3 -178.5(4) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C13 C14 C15 C50 -176.7(5) . . . . ?
C14 C13 C22 C17 -2.5(7) . . . . ?
C14 C13 C22 C21 176.9(5) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C14 C15 C50 C51 34.6(8) . . . . ?
C14 C15 C50 C55 -146.6(6) . . . . ?
C15 C16 C17 C18 -175.9(6) . . . . ?
C15 C16 C17 C22 0.1(9) . . . . ?
C15 C50 C51 C52 177.2(5) . . . . ?
C15 C50 C55 C54 -176.0(5) . . . . ?
C16 C15 C50 C51 -142.7(6) . . . . ?
C16 C15 C50 C55 36.1(8) . . . . ?
C16 C17 C18 C19 176.7(6) . . . . ?
C16 C17 C22 C13 1.9(8) . . . . ?
C16 C17 C22 C21 -177.5(5) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C17 C18 C19 C58 -178.1(6) . . . . ?
C18 C17 C22 C13 177.9(5) . . . . ?
C18 C17 C22 C21 -1.5(8) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C18 C19 C58 C59 -42.8(8) . . . . ?
C18 C19 C58 C63 136.4(7) . . . . ?
C19 C20 C21 C10 179.6(5) . . . . ?
C19 C20 C21 C22 -1.7(8) . . . . ?
C19 C58 C59 C60 178.7(6) . . . . ?
C19 C58 C63 C62 -178.2(6) . . . . ?
C20 C19 C58 C59 139.4(6) . . . . ?
C20 C19 C58 C63 -41.4(9) . . . . ?
C20 C21 C22 C13 -177.4(5) . . . . ?
C20 C21 C22 C17 1.9(8) . . . . ?
C21 C10 C11 C12 176.3(4) . . . . ?
C22 C13 C14 C15 1.3(8) . . . . ?
C22 C17 C18 C19 0.7(9) . . . . ?
C23 N1 C1 O1 -19.6(8) . . . . ?
C23 N1 C1 C2 162.8(5) . . . . ?
C23 N1 C5 O2 18.3(8) . . . . ?
C23 N1 C5 C4 -161.1(5) . . . . ?
C23 C24A C25A C26A 178.7(15) . . . . ?
C23 C24B C25B C26B 174.4(13) . . . . ?
C23 C29A C30A C31A -174(2) . . . . ?
C23 C29B C30B C31B 172.2(18) . . . . ?
C24A C23 C29A C30A 126.7(16) . . . . ?
C24A C25A C26A C27A -179.7(19) . . . . ?
C24B C23 C29B C30B -126(2) . . . . ?
C24B C25B C26B C27B -76(2) . . . . ?
C25A C26A C27A C28A -170(2) . . . . ?
C25B C26B C27B C28B -171(2) . . . . ?
C29A C23 C24A C25A 122.4(15) . . . . ?
C29A C30A C31A C32A -127(5) . . . . ?
C29B C23 C24B C25B -151.9(14) . . . . ?
C29B C30B C31B C32B 127(3) . . . . ?
C30A C31A C32A C33A -154(4) . . . . ?
C30B C31B C32B C33B 138(3) . . . . ?
C34 C6 C7 C8 175.0(5) . . . . ?
C34 C35 C36 O3 179.0(5) . . . . ?
C34 C35 C36 C37 3.0(8) . . . . ?
C35 C34 C39 C38 4.7(8) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C36 C37 C38 O4 179.1(5) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C37 C38 C39 C34 -2.1(8) . . . . ?
C39 C34 C35 C36 -5.1(8) . . . . ?
C40 O3 C36 C35 178.7(6) . . . . ?
C40 O3 C36 C37 -5.5(9) . . . . ?
C41 O4 C38 C37 -175.7(5) . . . . ?
C41 O4 C38 C39 3.2(8) . . . . ?
C42 C43 C44 O5 178.9(5) . . . . ?
C42 C43 C44 C45 -1.3(8) . . . . ?
C43 C42 C47 C46 -1.0(8) . . . . ?
C43 C44 C45 C46 0.8(8) . . . . ?
C44 C45 C46 O6 -179.8(5) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 C42 0.6(8) . . . . ?
C47 C42 C43 C44 1.4(8) . . . . ?
C48 O5 C44 C43 -165.5(6) . . . . ?
C48 O5 C44 C45 14.7(8) . . . . ?
C49 O6 C46 C45 -173.1(5) . . . . ?
C49 O6 C46 C47 7.7(8) . . . . ?
C50 C15 C16 C17 176.0(5) . . . . ?
C50 C51 C52 C53 -0.9(9) . . . . ?
C50 C51 C52 C56 179.5(6) . . . . ?
C51 C50 C55 C54 2.8(9) . . . . ?
C51 C52 C53 C54 2.0(9) . . . . ?
C51 C52 C56 F1A -11.6(12) . . . . ?
C51 C52 C56 F1B 11.5(12) . . . . ?
C51 C52 C56 F2A -135.8(8) . . . . ?
C51 C52 C56 F2B -97.7(8) . . . . ?
C51 C52 C56 F3A 110.7(8) . . . . ?
C51 C52 C56 F3B 154.9(9) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C52 C53 C54 C57 177.6(6) . . . . ?
C53 C52 C56 F1A 168.8(9) . . . . ?
C53 C52 C56 F1B -168.1(9) . . . . ?
C53 C52 C56 F2A 44.6(10) . . . . ?
C53 C52 C56 F2B 82.7(8) . . . . ?
C53 C52 C56 F3A -68.9(9) . . . . ?
C53 C52 C56 F3B -24.7(12) . . . . ?
C53 C54 C55 C50 -1.6(9) . . . . ?
C53 C54 C57 F4A -55.2(14) . . . . ?
C53 C54 C57 F4B -79.3(8) . . . . ?
C53 C54 C57 F5A 69.2(12) . . . . ?
C53 C54 C57 F5B 34.0(10) . . . . ?
C53 C54 C57 F6A -178.1(11) . . . . ?
C53 C54 C57 F6B 164.0(7) . . . . ?
C55 C50 C51 C52 -1.6(9) . . . . ?
C55 C54 C57 F4A 123.3(13) . . . . ?
C55 C54 C57 F4B 99.1(8) . . . . ?
C55 C54 C57 F5A -112.4(12) . . . . ?
C55 C54 C57 F5B -147.6(7) . . . . ?
C55 C54 C57 F6A 0.3(13) . . . . ?
C55 C54 C57 F6B -17.5(10) . . . . ?
C56 C52 C53 C54 -178.4(6) . . . . ?
C57 C54 C55 C50 -179.9(6) . . . . ?
C58 C19 C20 C21 178.7(5) . . . . ?
C58 C59 C60 C61 0.1(10) . . . . ?
C58 C59 C60 C65 178.8(6) . . . . ?
C59 C58 C63 C62 0.9(10) . . . . ?
C59 C60 C61 C62 -0.1(10) . . . . ?
C59 C60 C65 F10A 37.1(19) . . . . ?
C59 C60 C65 F10B 10.5(15) . . . . ?
C59 C60 C65 F11A 157(2) . . . . ?
C59 C60 C65 F11B 129.2(12) . . . . ?
C59 C60 C65 F12A -81.0(19) . . . . ?
C59 C60 C65 F12B -111.3(18) . . . . ?
C60 C61 C62 C63 0.5(10) . . . . ?
C60 C61 C62 C64 -178.8(7) . . . . ?
C61 C60 C65 F10A -144.2(18) . . . . ?
C61 C60 C65 F10B -170.8(14) . . . . ?
C61 C60 C65 F11A -24(2) . . . . ?
C61 C60 C65 F11B -52.1(13) . . . . ?
C61 C60 C65 F12A 97.7(19) . . . . ?
C61 C60 C65 F12B 67.4(19) . . . . ?
C61 C62 C63 C58 -0.9(10) . . . . ?
C61 C62 C64 F7A 171.9(11) . . . . ?
C61 C62 C64 F7B -167.4(10) . . . . ?
C61 C62 C64 F8A -74.0(10) . . . . ?
C61 C62 C64 F8B -47.0(13) . . . . ?
C61 C62 C64 F9A 29.2(13) . . . . ?
C61 C62 C64 F9B 75.5(11) . . . . ?
C63 C58 C59 C60 -0.5(9) . . . . ?
C63 C62 C64 F7A -7.4(15) . . . . ?
C63 C62 C64 F7B 13.3(13) . . . . ?
C63 C62 C64 F8A 106.7(9) . . . . ?
C63 C62 C64 F8B 133.7(10) . . . . ?
C63 C62 C64 F9A -150.1(10) . . . . ?
C63 C62 C64 F9B -103.8(10) . . . . ?
C64 C62 C63 C58 178.4(7) . . . . ?
C65 C60 C61 C62 -178.8(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 294 electrons were 
found in a volume of 1014 A³ in 1 void per unit cell. 
This is consistent with the presence of 
7.5[H2O] per Asymmetric Unit 
which account for 300 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 506.7 147.4 '15 H2O'
2 0.000 0.500 0.500 506.7 147.4 '15 H2O'

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04423c
_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
- Detector area scaling
;
