# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_proffuruta
_database_code_depnum_ccdc_archive 'CCDC 2327547'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H11 F15 N4, C H Cl3'
_chemical_formula_sum            'C46 H12 Cl3 F15 N4'
_chemical_formula_weight         1011.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H14 Cu1 F15 N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6719(5)
_cell_length_b                   14.2671(8)
_cell_length_c                   15.0220(7)
_cell_angle_alpha                111.646(5)
_cell_angle_beta                 90.926(4)
_cell_angle_gamma                97.372(4)
_cell_volume                     1906.24(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1500
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.552
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       .
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0226587000
_diffrn_orient_matrix_UB_12      -0.0484942000
_diffrn_orient_matrix_UB_13      -0.0148518000
_diffrn_orient_matrix_UB_21      -0.0235865000
_diffrn_orient_matrix_UB_22      -0.0058123000
_diffrn_orient_matrix_UB_23      0.0423850000
_diffrn_orient_matrix_UB_31      -0.0665168000
_diffrn_orient_matrix_UB_32      -0.0231608000
_diffrn_orient_matrix_UB_33      -0.0239968000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6257
_reflns_number_total             9199
_reflns_odcompleteness_completeness 90.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.26
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.104
_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     613
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.052
_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)+(0.1093P)²+1.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C20(H20),
 C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Cl1 Cl 1.06781(13) -0.18072(10) 0.24709(9) 0.0529(3) Uani 1 1 d . . . . .
Cl2 Cl 1.03422(18) -0.18246(15) 0.05531(10) 0.0825(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8730(2) -0.06612(16) 0.20453(12) 0.1112(8) Uani 1 1 d . . . . .
C46 C 1.0393(9) -0.1108(6) 0.1805(5) 0.097(2) Uani 1 1 d . . . . .
H46 H 1.113352 -0.052113 0.197551 0.116 Uiso 1 1 calc R . . . .
F1 F 0.4840(2) -0.11119(14) 0.36793(13) 0.0229(4) Uani 1 1 d . . . . .
F2 F 0.4184(2) -0.31499(15) 0.29212(14) 0.0269(5) Uani 1 1 d . . . . .
F3 F 0.3520(3) -0.41273(15) 0.10067(15) 0.0345(5) Uani 1 1 d . . . . .
F4 F 0.3513(3) -0.30379(16) -0.01413(14) 0.0366(6) Uani 1 1 d . . . . .
F5 F 0.4129(2) -0.10018(14) 0.06103(13) 0.0279(5) Uani 1 1 d . . . . .
F6 F 0.7106(2) 0.51278(13) 0.74226(13) 0.0217(4) Uani 1 1 d . . . . .
F7 F 0.6450(2) 0.61565(16) 0.92182(14) 0.0323(5) Uani 1 1 d . . . . .
F8 F 0.6647(3) 0.82089(17) 0.98964(15) 0.0385(6) Uani 1 1 d . . . . .
F9 F 0.7423(3) 0.92362(15) 0.87332(15) 0.0337(5) Uani 1 1 d . . . . .
F10 F 0.7982(2) 0.82208(14) 0.69189(13) 0.0217(4) Uani 1 1 d . . . . .
F11 F 0.9652(2) 0.31824(15) 0.20704(14) 0.0249(4) Uani 1 1 d . . . . .
F12 F 1.0702(2) 0.42938(17) 0.10727(15) 0.0310(5) Uani 1 1 d . . . . .
F13 F 0.9335(2) 0.57680(17) 0.08950(15) 0.0339(5) Uani 1 1 d . . . . .
F14 F 0.6848(2) 0.60877(16) 0.16972(15) 0.0317(5) Uani 1 1 d . . . . .
F15 F 0.5745(2) 0.49356(14) 0.26514(13) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.6014(3) 0.1703(2) 0.27898(18) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.4936(3) 0.2618(2) 0.42801(18) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.9480(3) 0.5609(2) 0.39626(19) 0.0184(6) Uani 1 1 d . . . . .
N4 N 0.7430(3) 0.48123(19) 0.45312(18) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.6717(3) 0.2368(2) 0.2408(2) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.6993(4) 0.1690(2) 0.1451(2) 0.0193(7) Uani 1 1 d . . . . .
H2 H 0.744179 0.189769 0.099769 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6498(4) 0.0709(3) 0.1320(2) 0.0211(7) Uani 1 1 d . . . . .
H3 H 0.657777 0.014056 0.077370 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5822(4) 0.0691(2) 0.2175(2) 0.0198(7) Uani 1 1 d . . . . .
C5 C 0.4946(3) 0.0129(2) 0.2584(2) 0.0183(7) Uani 1 1 d . . . . .
C6 C 0.4579(3) 0.0864(2) 0.3490(2) 0.0167(6) Uani 1 1 d . . . . .
C7 C 0.5244(3) 0.1784(2) 0.3540(2) 0.0171(6) Uani 1 1 d . . . . .
C8 C 0.3734(3) 0.1109(2) 0.4311(2) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.2726(3) 0.0543(3) 0.4636(2) 0.0196(7) Uani 1 1 d . . . . .
H9 H 0.253151 -0.016117 0.432340 0.024 Uiso 1 1 calc R . . . .
C10 C 0.2016(4) 0.1041(3) 0.5430(2) 0.0237(7) Uani 1 1 d . . . . .
H10 H 0.134441 0.066561 0.564903 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2296(4) 0.2098(3) 0.5905(2) 0.0234(7) Uani 1 1 d . . . . .
H11 H 0.181773 0.241333 0.644220 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3275(3) 0.2685(3) 0.5589(2) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.345584 0.338974 0.590090 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3970(3) 0.2185(2) 0.4796(2) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.5831(3) 0.3556(2) 0.4540(2) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.5975(3) 0.4327(2) 0.5471(2) 0.0163(6) Uani 1 1 d . . . . .
H15 H 0.548531 0.431562 0.599614 0.020 Uiso 1 1 calc R . . . .
C16 C 0.6966(3) 0.5088(2) 0.5453(2) 0.0161(6) Uani 1 1 d . . . . .
C17 C 0.7776(3) 0.6066(2) 0.6071(2) 0.0168(6) Uani 1 1 d . . . . .
C18 C 0.8759(3) 0.6320(2) 0.5526(2) 0.0171(6) Uani 1 1 d . . . . .
C19 C 0.9951(3) 0.7019(2) 0.5463(2) 0.0181(6) Uani 1 1 d . . . . .
C20 C 1.0683(4) 0.7945(2) 0.6060(2) 0.0211(7) Uani 1 1 d . . . . .
H20 H 1.044420 0.825770 0.668812 0.025 Uiso 1 1 calc R . . . .
C21 C 1.1790(4) 0.8400(3) 0.5701(2) 0.0226(7) Uani 1 1 d . . . . .
H21 H 1.227835 0.902769 0.609309 0.027 Uiso 1 1 calc R . . . .
C22 C 1.2171(4) 0.7936(3) 0.4779(3) 0.0227(7) Uani 1 1 d . . . . .
H22 H 1.291777 0.825120 0.456129 0.027 Uiso 1 1 calc R . . . .
C23 C 1.1451(3) 0.6996(3) 0.4164(2) 0.0211(7) Uani 1 1 d . . . . .
H23 H 1.171168 0.668134 0.354242 0.025 Uiso 1 1 calc R . . . .
C24 C 1.0358(4) 0.6555(2) 0.4505(2) 0.0197(7) Uani 1 1 d . . . . .
C25 C 0.8598(3) 0.5522(2) 0.4562(2) 0.0169(6) Uani 1 1 d . . . . .
C26 C 0.6720(3) 0.3848(2) 0.3934(2) 0.0170(6) Uani 1 1 d . . . . .
C27 C 0.7025(3) 0.3384(2) 0.2920(2) 0.0151(6) Uani 1 1 d . . . . .
C28 C 0.4535(3) -0.0980(2) 0.2172(2) 0.0170(6) Uani 1 1 d . . . . .
C29 C 0.4512(3) -0.1569(2) 0.2730(2) 0.0179(6) Uani 1 1 d . . . . .
C30 C 0.4181(4) -0.2617(2) 0.2356(2) 0.0211(7) Uani 1 1 d . . . . .
C31 C 0.3847(4) -0.3117(2) 0.1377(2) 0.0242(7) Uani 1 1 d . . . . .
C32 C 0.3847(4) -0.2557(3) 0.0806(2) 0.0254(8) Uani 1 1 d . . . . .
C33 C 0.4178(4) -0.1513(3) 0.1195(2) 0.0216(7) Uani 1 1 d . . . . .
C34 C 0.7492(3) 0.6622(2) 0.7078(2) 0.0178(6) Uani 1 1 d . . . . .
C35 C 0.7119(3) 0.6133(2) 0.7705(2) 0.0189(7) Uani 1 1 d . . . . .
C36 C 0.6810(4) 0.6656(3) 0.8641(2) 0.0231(7) Uani 1 1 d . . . . .
C37 C 0.6909(4) 0.7699(3) 0.8984(2) 0.0269(8) Uani 1 1 d . . . . .
C38 C 0.7308(4) 0.8216(2) 0.8396(2) 0.0244(7) Uani 1 1 d . . . . .
C39 C 0.7598(3) 0.7685(3) 0.7461(2) 0.0197(7) Uani 1 1 d . . . . .
C40 C 0.7664(3) 0.4026(2) 0.2405(2) 0.0163(6) Uani 1 1 d . . . . .
C41 C 0.8923(3) 0.3885(2) 0.1977(2) 0.0191(7) Uani 1 1 d . . . . .
C42 C 0.9478(4) 0.4454(3) 0.1469(2) 0.0225(7) Uani 1 1 d . . . . .
C43 C 0.8787(4) 0.5205(3) 0.1381(2) 0.0233(7) Uani 1 1 d . . . . .
C44 C 0.7536(4) 0.5375(3) 0.1793(2) 0.0228(7) Uani 1 1 d . . . . .
C45 C 0.6997(3) 0.4777(2) 0.2286(2) 0.0185(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C46 1.694(7) . ?
Cl2 C46 1.775(8) . ?
Cl3 C46 1.799(8) . ?
F1 C29 1.344(4) . ?
F2 C30 1.333(4) . ?
F3 C31 1.331(4) . ?
F4 C32 1.345(4) . ?
F5 C33 1.337(4) . ?
F6 C35 1.336(4) . ?
F7 C36 1.335(4) . ?
F8 C37 1.340(4) . ?
F9 C38 1.342(4) . ?
F10 C39 1.334(4) . ?
F11 C41 1.343(4) . ?
F12 C42 1.342(4) . ?
F13 C43 1.341(4) . ?
F14 C44 1.333(4) . ?
F15 C45 1.349(4) . ?
N1 C1 1.393(4) . ?
N1 C4 1.383(4) . ?
N1 C7 1.338(4) . ?
N2 C7 1.365(4) . ?
N2 C13 1.443(4) . ?
N2 C14 1.414(4) . ?
N3 C24 1.442(4) . ?
N3 C25 1.278(4) . ?
N4 C16 1.392(4) . ?
N4 C25 1.406(4) . ?
N4 C26 1.413(4) . ?
C1 C2 1.458(4) . ?
C1 C27 1.357(4) . ?
C2 C3 1.360(5) . ?
C3 C4 1.457(4) . ?
C4 C5 1.394(5) . ?
C5 C6 1.462(4) . ?
C5 C28 1.467(4) . ?
C6 C7 1.361(4) . ?
C6 C8 1.449(4) . ?
C8 C9 1.395(5) . ?
C8 C13 1.421(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.397(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.380(4) . ?
C14 C15 1.416(4) . ?
C14 C26 1.398(4) . ?
C15 C16 1.362(4) . ?
C16 C17 1.471(4) . ?
C17 C18 1.364(4) . ?
C17 C34 1.475(4) . ?
C18 C19 1.453(5) . ?
C18 C25 1.466(4) . ?
C19 C20 1.384(5) . ?
C19 C24 1.431(4) . ?
C20 C21 1.399(5) . ?
C21 C22 1.376(5) . ?
C22 C23 1.401(5) . ?
C23 C24 1.363(5) . ?
C26 C27 1.472(4) . ?
C27 C40 1.488(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.380(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.372(5) . ?
C32 C33 1.375(5) . ?
C34 C35 1.392(4) . ?
C34 C39 1.398(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.374(5) . ?
C37 C38 1.376(5) . ?
C38 C39 1.381(4) . ?
C40 C41 1.390(5) . ?
C40 C45 1.381(4) . ?
C41 C42 1.375(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.376(5) . ?
C44 C45 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C46 Cl2 112.5(4) . . ?
Cl1 C46 Cl3 109.7(5) . . ?
Cl2 C46 Cl3 106.9(4) . . ?
C4 N1 C1 114.2(3) . . ?
C7 N1 C1 136.5(3) . . ?
C7 N1 C4 108.1(3) . . ?
C7 N2 C13 103.4(2) . . ?
C7 N2 C14 119.6(3) . . ?
C14 N2 C13 133.4(3) . . ?
C25 N3 C24 102.8(3) . . ?
C16 N4 C25 107.6(2) . . ?
C16 N4 C26 110.2(3) . . ?
C25 N4 C26 141.2(3) . . ?
N1 C1 C2 103.1(3) . . ?
C27 C1 N1 122.1(3) . . ?
C27 C1 C2 134.8(3) . . ?
C3 C2 C1 109.8(3) . . ?
C2 C3 C4 109.1(3) . . ?
N1 C4 C3 103.8(3) . . ?
N1 C4 C5 108.6(3) . . ?
C5 C4 C3 146.9(3) . . ?
C4 C5 C6 105.9(3) . . ?
C4 C5 C28 125.4(3) . . ?
C6 C5 C28 128.7(3) . . ?
C7 C6 C5 105.2(3) . . ?
C7 C6 C8 104.2(3) . . ?
C8 C6 C5 150.0(3) . . ?
N1 C7 N2 131.3(3) . . ?
N1 C7 C6 112.1(3) . . ?
C6 C7 N2 116.3(3) . . ?
C9 C8 C6 134.0(3) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 C6 107.3(3) . . ?
C10 C9 C8 119.3(3) . . ?
C9 C10 C11 121.0(3) . . ?
C12 C11 C10 121.1(3) . . ?
C13 C12 C11 117.5(3) . . ?
C8 C13 N2 108.8(3) . . ?
C12 C13 N2 128.4(3) . . ?
C12 C13 C8 122.7(3) . . ?
N2 C14 C15 124.1(3) . . ?
C26 C14 N2 125.6(3) . . ?
C26 C14 C15 110.3(3) . . ?
C16 C15 C14 107.0(3) . . ?
N4 C16 C17 109.0(3) . . ?
C15 C16 N4 108.4(3) . . ?
C15 C16 C17 142.4(3) . . ?
C16 C17 C34 123.6(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 C34 129.6(3) . . ?
C17 C18 C19 148.6(3) . . ?
C17 C18 C25 108.7(3) . . ?
C19 C18 C25 102.7(3) . . ?
C20 C19 C18 136.6(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 C18 104.3(3) . . ?
C19 C20 C21 118.7(3) . . ?
C22 C21 C20 121.2(3) . . ?
C21 C22 C23 121.1(3) . . ?
C24 C23 C22 118.0(3) . . ?
C19 C24 N3 112.7(3) . . ?
C23 C24 N3 125.3(3) . . ?
C23 C24 C19 121.9(3) . . ?
N3 C25 N4 135.0(3) . . ?
N3 C25 C18 117.5(3) . . ?
N4 C25 C18 107.6(3) . . ?
N4 C26 C27 120.8(3) . . ?
C14 C26 N4 104.1(3) . . ?
C14 C26 C27 135.1(3) . . ?
C1 C27 C26 122.3(3) . . ?
C1 C27 C40 117.0(3) . . ?
C26 C27 C40 120.7(3) . . ?
C29 C28 C5 121.9(3) . . ?
C29 C28 C33 115.7(3) . . ?
C33 C28 C5 122.4(3) . . ?
F1 C29 C28 119.3(3) . . ?
F1 C29 C30 117.6(3) . . ?
C30 C29 C28 123.1(3) . . ?
F2 C30 C29 120.8(3) . . ?
F2 C30 C31 119.9(3) . . ?
C29 C30 C31 119.3(3) . . ?
F3 C31 C30 119.9(3) . . ?
F3 C31 C32 120.9(3) . . ?
C32 C31 C30 119.1(3) . . ?
F4 C32 C31 119.3(3) . . ?
F4 C32 C33 120.1(3) . . ?
C31 C32 C33 120.6(3) . . ?
F5 C33 C28 119.6(3) . . ?
F5 C33 C32 118.1(3) . . ?
C32 C33 C28 122.3(3) . . ?
C35 C34 C17 122.7(3) . . ?
C35 C34 C39 115.9(3) . . ?
C39 C34 C17 121.4(3) . . ?
F6 C35 C34 119.8(3) . . ?
F6 C35 C36 117.6(3) . . ?
C36 C35 C34 122.5(3) . . ?
F7 C36 C35 120.6(3) . . ?
F7 C36 C37 119.8(3) . . ?
C37 C36 C35 119.6(3) . . ?
F8 C37 C36 119.8(3) . . ?
F8 C37 C38 120.4(3) . . ?
C36 C37 C38 119.8(3) . . ?
F9 C38 C37 119.9(3) . . ?
F9 C38 C39 120.1(3) . . ?
C37 C38 C39 120.0(3) . . ?
F10 C39 C34 120.2(3) . . ?
F10 C39 C38 117.7(3) . . ?
C38 C39 C34 122.1(3) . . ?
C41 C40 C27 122.8(3) . . ?
C45 C40 C27 121.4(3) . . ?
C45 C40 C41 115.7(3) . . ?
F11 C41 C40 119.6(3) . . ?
F11 C41 C42 117.9(3) . . ?
C42 C41 C40 122.4(3) . . ?
F12 C42 C41 120.3(3) . . ?
F12 C42 C43 119.9(3) . . ?
C41 C42 C43 119.8(3) . . ?
F13 C43 C42 119.9(3) . . ?
F13 C43 C44 120.2(3) . . ?
C44 C43 C42 120.0(3) . . ?
F14 C44 C43 120.3(3) . . ?
F14 C44 C45 120.9(3) . . ?
C43 C44 C45 118.7(3) . . ?
F15 C45 C40 119.3(3) . . ?
F15 C45 C44 117.4(3) . . ?
C40 C45 C44 123.3(3) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.595
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_proffuruta_autored
_database_code_depnum_ccdc_archive 'CCDC 2327548'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H20 F30 N8, 2.273(C6 H14), 0.5(C6 H12)'
_chemical_formula_sum            'C106.64 H57.83 F30 N8'
_chemical_formula_weight         2021.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         F29N8C90H19
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   13.2666(4)
_cell_length_b                   19.1346(5)
_cell_length_c                   21.0002(6)
_cell_angle_alpha                84.990(2)
_cell_angle_beta                 76.702(3)
_cell_angle_gamma                84.645(2)
_cell_volume                     5153.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30670
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2530
_cell_measurement_theta_min      1.4920
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2047
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_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   -110.00  70.00   0.50   40.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       .
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297534000
_diffrn_orient_matrix_UB_12      0.0279198000
_diffrn_orient_matrix_UB_13      -0.0162364000
_diffrn_orient_matrix_UB_21      -0.0400872000
_diffrn_orient_matrix_UB_22      0.0247592000
_diffrn_orient_matrix_UB_23      0.0144400000
_diffrn_orient_matrix_UB_31      0.0233087000
_diffrn_orient_matrix_UB_32      0.0002783000
_diffrn_orient_matrix_UB_33      0.0271661000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13563
_reflns_number_total             24848
_reflns_odcompleteness_completeness 91.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.19
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         24848
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      0.995
_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)+(0.1250P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2498
_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
 C91-C92 = C92-C93 = C93-C94 = C94-C95 = C95-C96
 1.54 with sigma of 0.02
 C291-C292 = C292-C293 = C293-C294 = C294-C295 = C295-C296
 1.54 with sigma of 0.02
 C97-C98 = C98-C99 = C99-C100 = C100-C101 = C101-C102
 1.54 with sigma of 0.02
 C297-C298 = C298-C299 = C299-C300 = C300-C301 = C301-C302
 1.54 with sigma of 0.02
 C103-C104 = C104-C105 = C105-C106 = C106-C107 = C107-C108
 1.54 with sigma of 0.02
 C303-C304 = C304-C305 = C305-C306 = C306-C307 = C307-C308
 1.54 with sigma of 0.02
 C109-C110 = C110-C111 = C111-C112 = C112-C113 = C113-C114
 1.54 with sigma of 0.02
 C115-C116 = C116-C117 = C117-C118 = C118-C119 = C119-C120
 1.54 with sigma of 0.02
 C91-C93 = C92-C94 = C93-C95 = C94-C96
 2.5 with sigma of 0.04
 C291-C293 = C292-C294 = C293-C295 = C294-C296
 2.5 with sigma of 0.04
 C97-C99 = C98-C100 = C99-C101 = C100-C102
 2.5 with sigma of 0.04
 C297-C299 = C298-C300 = C299-C301 = C300-C302
 2.5 with sigma of 0.04
 C103-C105 = C104-C106 = C105-C107 = C106-C108
 2.5 with sigma of 0.04
 C303-C305 = C304-C306 = C305-C307 = C306-C308
 2.5 with sigma of 0.04
 C109-C111 = C110-C112 = C111-C113 = C112-C114
 2.5 with sigma of 0.04
 C115-C117 = C116-C118 = C117-C119 = C118-C120
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C291 \\sim C292 \\sim C293 \\sim C294 \\sim C295 \\sim C296: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C297 \\sim C298 \\sim C299 \\sim C300 \\sim C301 \\sim C302: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C303 \\sim C304 \\sim C305 \\sim C306 \\sim C307 \\sim C308: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C291) \\sim Ueq, Uanis(C292) \\sim Ueq, Uanis(C293) \\sim Ueq,
Uanis(C294) \\sim Ueq, Uanis(C295) \\sim Ueq, Uanis(C296) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C297) \\sim Ueq, Uanis(C298) \\sim Ueq, Uanis(C299) \\sim Ueq,
Uanis(C300) \\sim Ueq, Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.016
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq, Uanis(C305) \\sim Ueq,
Uanis(C306) \\sim Ueq, Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C291, C292, C293, C294, C295, C296
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C99, C100, C101, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C297, C298, C299, C300, C301, C302
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C103, C104, C105, C106, C107, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C303, C304, C305, C306, C307, C308
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C109, C110, C111, C112, C113, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C115, C116, C117, C118, C119, C120
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C291)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C292)=Sof(H29D)=Sof(H29E)=
 Sof(C293)=Sof(H29F)=Sof(H29G)=Sof(C294)=Sof(H29H)=Sof(H29I)=Sof(C295)=
 Sof(H29J)=Sof(H29K)=Sof(C296)=Sof(H29L)=Sof(H29M)=Sof(H29N)=1-FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=
 Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(1)
 Sof(C297)=Sof(H29O)=Sof(H29P)=Sof(H29Q)=Sof(C298)=Sof(H29R)=Sof(H29S)=
 Sof(C299)=Sof(H29T)=Sof(H29U)=Sof(C300)=Sof(H30A)=Sof(H30B)=Sof(C301)=
 Sof(H30C)=Sof(H30D)=Sof(C302)=Sof(H30E)=Sof(H30F)=Sof(H30G)=0.5*(1-FVAR(3))
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=
 Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=
 Sof(H10D)=Sof(C102)=Sof(H10E)=Sof(H10F)=Sof(H10G)=Sof(C109)=Sof(H10H)=
 Sof(H10I)=Sof(H10J)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)=
 Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=
 Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(H11K)=0.5*FVAR(3)
 Sof(C303)=Sof(H30H)=Sof(H30I)=Sof(H30J)=Sof(C304)=Sof(H30K)=Sof(H30L)=
 Sof(C305)=Sof(H30M)=Sof(H30N)=Sof(C306)=Sof(H30O)=Sof(H30P)=Sof(C307)=
 Sof(C308)=Sof(H30Q)=Sof(H30R)=Sof(H30S)=0.5*(1-FVAR(4))
 Sof(C103)=Sof(H10K)=Sof(H10L)=Sof(H10M)=Sof(C104)=Sof(H10N)=Sof(H10O)=
 Sof(C105)=Sof(H10P)=Sof(H10Q)=Sof(C106)=Sof(H10R)=Sof(H10S)=Sof(C107)=
 Sof(C108)=Sof(H10T)=Sof(H10U)=Sof(H10V)=Sof(C115)=Sof(H11L)=Sof(H11M)=
 Sof(H11N)=Sof(C116)=Sof(H11O)=Sof(H11P)=Sof(C117)=Sof(H11Q)=Sof(H11R)=
 Sof(C118)=Sof(H11S)=Sof(H11T)=Sof(C119)=Sof(H11U)=Sof(H11V)=Sof(C120)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=0.5*FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C292(H29D,
 H29E), C293(H29F,H29G), C294(H29H,H29I), C295(H29J,H29K), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C110(H11A,H11B), C111(H11C,
 H11D), C112(H11E,H11F), C113(H11G,H11H), C298(H29R,H29S), C299(H29T,H29U),
 C300(H30A,H30B), C301(H30C,H30D), C104(H10N,H10O), C105(H10P,H10Q), C106(H10R,
 H10S), C116(H11O,H11P), C117(H11Q,H11R), C118(H11S,H11T), C119(H11U,H11V),
 C304(H30K,H30L), C305(H30M,H30N), C306(H30O,H30P)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19), C20(H20),
 C21(H21), C26(H26), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37), C45(H45),
  C46(H46), C47(H47), C48(H48), C53(H53)
6.c Idealised Me refined with riding coordinates:
 C91(H91A,H91B,H91C), C96(H96A,H96B,H96C), C291(H29A,H29B,H29C), C296(H29L,
 H29M,H29N), C97(H97A,H97B,H97C), C102(H10E,H10F,H10G), C109(H10H,H10I,H10J),
 C114(H11I,H11J,H11K), C297(H29O,H29P,H29Q), C302(H30E,H30F,H30G), C103(H10K,
 H10L,H10M), C108(H10T,H10U,H10V), C115(H11L,H11M,H11N), C120(H12A,H12B,H12C),
 C303(H30H,H30I,H30J), C308(H30Q,H30R,H30S)
;
_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 0.82807(17) 0.23298(14) 0.95372(11) 0.0509(6) Uani 1 1 d . . . . .
F2 F 0.9052(2) 0.1446(2) 1.04045(15) 0.1010(13) Uani 1 1 d . . . . .
F3 F 1.1047(3) 0.0862(3) 1.0074(2) 0.1341(18) Uani 1 1 d . . . . .
F4 F 1.2274(2) 0.1214(2) 0.88839(17) 0.0974(12) Uani 1 1 d . . . . .
F5 F 1.15081(17) 0.20779(14) 0.80167(12) 0.0526(6) Uani 1 1 d . . . . .
F6 F 0.74050(15) 0.48451(10) 0.67379(9) 0.0324(4) Uani 1 1 d . . . . .
F7 F 0.84615(16) 0.54823(11) 0.56139(11) 0.0429(5) Uani 1 1 d . . . . .
F8 F 0.92546(16) 0.47237(14) 0.45520(10) 0.0497(6) Uani 1 1 d . . . . .
F9 F 0.89776(17) 0.33304(14) 0.46125(10) 0.0505(6) Uani 1 1 d . . . . .
F10 F 0.79216(16) 0.26899(11) 0.57379(10) 0.0385(5) Uani 1 1 d . . . . .
F11 F 0.23261(14) 0.41302(10) 0.56219(9) 0.0324(5) Uani 1 1 d . . . . .
F12 F 0.04506(15) 0.37168(12) 0.56383(11) 0.0429(5) Uani 1 1 d . . . . .
F13 F -0.01368(15) 0.24538(12) 0.62416(12) 0.0482(6) Uani 1 1 d . . . . .
F14 F 0.12170(17) 0.15897(12) 0.67913(12) 0.0490(6) Uani 1 1 d . . . . .
F15 F 0.31327(15) 0.19699(11) 0.67397(11) 0.0394(5) Uani 1 1 d . . . . .
F16 F 0.4712(2) 0.07402(14) 0.68787(13) 0.0687(8) Uani 1 1 d . . . . .
F17 F 0.5219(3) -0.01924(18) 0.59476(16) 0.1017(13) Uani 1 1 d . . . . .
F18 F 0.6268(3) -0.14452(16) 0.61794(15) 0.0858(10) Uani 1 1 d . . . . .
F19 F 0.6831(2) -0.17450(13) 0.73361(13) 0.0655(8) Uani 1 1 d . . . . .
F20 F 0.63173(19) -0.08159(11) 0.82736(11) 0.0493(6) Uani 1 1 d . . . . .
F21 F 0.24437(18) 0.26937(17) 0.92436(12) 0.0671(8) Uani 1 1 d . . . . .
F22 F 0.1281(2) 0.2386(2) 1.04516(15) 0.1023(13) Uani 1 1 d . . . . .
F23 F 0.2196(2) 0.21731(18) 1.14975(12) 0.0760(9) Uani 1 1 d . . . . .
F24 F 0.4271(2) 0.22665(13) 1.13218(10) 0.0501(6) Uani 1 1 d . . . . .
F25 F 0.54275(16) 0.25511(12) 1.01096(10) 0.0432(5) Uani 1 1 d . . . . .
F26 F 0.26537(18) 0.64094(11) 0.92313(11) 0.0467(6) Uani 1 1 d . . . . .
F27 F 0.2709(2) 0.77246(13) 0.86912(14) 0.0696(8) Uani 1 1 d . . . . .
F28 F 0.4234(2) 0.80630(12) 0.76271(14) 0.0689(8) Uani 1 1 d . . . . .
F29 F 0.5725(2) 0.70584(12) 0.71287(11) 0.0547(6) Uani 1 1 d . . . . .
F30 F 0.57422(16) 0.57596(10) 0.76997(9) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.9435(2) 0.40672(16) 0.70630(13) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.83437(19) 0.30843(14) 0.75464(13) 0.0243(6) Uani 1 1 d . . . . .
N3 N 0.53778(19) 0.34946(14) 0.64370(12) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.6141(2) 0.40828(15) 0.53595(13) 0.0271(6) Uani 1 1 d . . . . .
N5 N 0.4085(2) 0.10180(14) 0.97061(14) 0.0299(6) Uani 1 1 d . . . . .
N6 N 0.5055(2) 0.15396(14) 0.86516(13) 0.0251(6) Uani 1 1 d . . . . .
N7 N 0.4362(2) 0.40952(14) 0.89679(13) 0.0250(6) Uani 1 1 d . . . . .
N8 N 0.3719(2) 0.40875(15) 1.01759(13) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.6840(2) 0.25977(17) 0.78798(15) 0.0229(7) Uani 1 1 d . . . . .
C2 C 0.7513(2) 0.22913(17) 0.82833(16) 0.0248(7) Uani 1 1 d . . . . .
H2 H 0.735393 0.194037 0.863254 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8437(2) 0.25992(17) 0.80721(16) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.9431(3) 0.26746(18) 0.82455(17) 0.0302(8) Uani 1 1 d . . . . .
C5 C 0.9877(2) 0.32158(18) 0.78460(17) 0.0290(7) Uani 1 1 d . . . . .
C6 C 1.0700(2) 0.36962(19) 0.76967(17) 0.0307(8) Uani 1 1 d . . . . .
C7 C 1.1588(3) 0.3765(2) 0.79226(19) 0.0395(9) Uani 1 1 d . . . . .
H7 H 1.179229 0.343240 0.824069 0.047 Uiso 1 1 calc R U . . .
C8 C 1.2171(3) 0.4336(2) 0.76705(19) 0.0414(9) Uani 1 1 d . . . . .
H8 H 1.278951 0.438724 0.781179 0.050 Uiso 1 1 calc R U . . .
C9 C 1.1864(3) 0.4829(2) 0.72188(18) 0.0406(9) Uani 1 1 d . . . . .
H9 H 1.227226 0.521591 0.705921 0.049 Uiso 1 1 calc R U . . .
C10 C 1.0967(3) 0.4771(2) 0.69903(17) 0.0357(8) Uani 1 1 d . . . . .
H10 H 1.076110 0.511177 0.667891 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0394(2) 0.4206(2) 0.72297(16) 0.0304(8) Uani 1 1 d . . . . .
C12 C 0.9189(2) 0.35060(18) 0.74210(15) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.7360(2) 0.30787(17) 0.74227(15) 0.0221(6) Uani 1 1 d . . . . .
C14 C 0.6985(2) 0.34172(17) 0.68632(15) 0.0230(7) Uani 1 1 d . . . . .
C15 C 0.5977(2) 0.33479(16) 0.69003(15) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.5449(2) 0.37630(17) 0.57994(15) 0.0229(7) Uani 1 1 d . . . . .
C17 C 0.5650(2) 0.41872(19) 0.48135(16) 0.0277(7) Uani 1 1 d . . . . .
C18 C 0.6083(3) 0.4507(2) 0.42104(16) 0.0332(8) Uani 1 1 d . . . . .
H18 H 0.674472 0.469161 0.412955 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5512(3) 0.4550(2) 0.37211(17) 0.0372(9) Uani 1 1 d . . . . .
H19 H 0.579436 0.476512 0.330043 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4540(3) 0.4284(2) 0.38410(17) 0.0369(9) Uani 1 1 d . . . . .
H20 H 0.417117 0.432022 0.350003 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4100(3) 0.39699(19) 0.44452(16) 0.0309(8) Uani 1 1 d . . . . .
H21 H 0.343448 0.379132 0.452303 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4651(2) 0.39203(18) 0.49363(15) 0.0264(7) Uani 1 1 d . . . . .
C23 C 0.4481(2) 0.36364(17) 0.56144(15) 0.0239(7) Uani 1 1 d . . . . .
C24 C 0.3845(2) 0.32933(17) 0.61294(15) 0.0242(7) Uani 1 1 d . . . . .
C25 C 0.4396(2) 0.31941(17) 0.66659(15) 0.0232(7) Uani 1 1 d . . . . .
C26 C 0.4289(2) 0.29298(17) 0.72830(15) 0.0239(7) Uani 1 1 d . . . . .
H26 H 0.371253 0.269253 0.753123 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5243(2) 0.30706(16) 0.75254(15) 0.0219(6) Uani 1 1 d . . . . .
C28 C 0.5744(2) 0.24211(17) 0.78699(15) 0.0227(7) Uani 1 1 d . . . . .
C29 C 0.5798(2) 0.17263(17) 0.75600(16) 0.0250(7) Uani 1 1 d . . . . .
H29 H 0.605443 0.164985 0.710856 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5423(2) 0.12413(17) 0.80304(16) 0.0272(7) Uani 1 1 d . . . . .
C31 C 0.5219(3) 0.04903(17) 0.81232(18) 0.0303(8) Uani 1 1 d . . . . .
C32 C 0.4721(3) 0.03783(17) 0.87697(18) 0.0304(8) Uani 1 1 d . . . . .
C33 C 0.4178(3) -0.01069(19) 0.92723(19) 0.0339(8) Uani 1 1 d . . . . .
C34 C 0.3948(3) -0.08045(19) 0.9299(2) 0.0433(10) Uani 1 1 d . . . . .
H34 H 0.421351 -0.108337 0.893558 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3322(3) -0.1081(2) 0.9868(2) 0.0502(11) Uani 1 1 d . . . . .
H35 H 0.314159 -0.155366 0.989178 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2953(3) -0.0681(2) 1.0402(2) 0.0509(12) Uani 1 1 d . . . . .
H36 H 0.252793 -0.088600 1.078691 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3191(3) 0.0022(2) 1.0393(2) 0.0397(9) Uani 1 1 d . . . . .
H37 H 0.293799 0.029366 1.076221 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3808(3) 0.03009(18) 0.98212(18) 0.0330(8) Uani 1 1 d . . . . .
C39 C 0.4592(2) 0.10326(17) 0.90993(17) 0.0284(7) Uani 1 1 d . . . . .
C40 C 0.5089(2) 0.22678(16) 0.85680(15) 0.0233(7) Uani 1 1 d . . . . .
C41 C 0.4605(2) 0.27624(17) 0.89706(15) 0.0240(7) Uani 1 1 d . . . . .
C42 C 0.4653(2) 0.34734(17) 0.86719(15) 0.0241(7) Uani 1 1 d . . . . .
C43 C 0.3990(2) 0.43631(17) 0.95863(16) 0.0256(7) Uani 1 1 d . . . . .
C44 C 0.3419(3) 0.46947(19) 1.05483(17) 0.0309(8) Uani 1 1 d . . . . .
C45 C 0.3061(3) 0.4678(2) 1.12170(17) 0.0363(8) Uani 1 1 d . . . . .
H45 H 0.297832 0.424397 1.147202 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2823(3) 0.5319(2) 1.15122(19) 0.0414(9) Uani 1 1 d . . . . .
H46 H 0.256693 0.532111 1.197337 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2956(3) 0.5949(2) 1.11376(19) 0.0399(9) Uani 1 1 d . . . . .
H47 H 0.280876 0.637736 1.134930 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3302(3) 0.59710(19) 1.04581(18) 0.0346(8) Uani 1 1 d . . . . .
H48 H 0.337983 0.640841 1.020754 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3529(3) 0.53441(18) 1.01557(17) 0.0289(7) Uani 1 1 d . . . . .
C50 C 0.3899(3) 0.51345(17) 0.94881(16) 0.0272(7) Uani 1 1 d . . . . .
C51 C 0.4199(2) 0.53192(17) 0.88330(16) 0.0266(7) Uani 1 1 d . . . . .
C52 C 0.4507(3) 0.46637(17) 0.84957(16) 0.0267(7) Uani 1 1 d . . . . .
C53 C 0.4885(2) 0.43898(16) 0.78938(15) 0.0235(7) Uani 1 1 d . . . . .
H53 H 0.505874 0.464944 0.748202 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4965(2) 0.36408(17) 0.80062(15) 0.0227(7) Uani 1 1 d . . . . .
C55 C 0.9849(3) 0.2215(2) 0.87379(19) 0.0378(9) Uani 1 1 d . . . . .
C56 C 0.9265(3) 0.2042(2) 0.9356(2) 0.0479(11) Uani 1 1 d . . . . .
C57 C 0.9638(4) 0.1597(3) 0.9812(2) 0.0701(16) Uani 1 1 d . . . . .
C58 C 1.0669(4) 0.1303(4) 0.9642(3) 0.086(2) Uani 1 1 d . . . . .
C59 C 1.1279(4) 0.1475(3) 0.9045(3) 0.0712(16) Uani 1 1 d . . . . .
C60 C 1.0887(3) 0.1928(2) 0.8596(2) 0.0494(11) Uani 1 1 d . . . . .
C61 C 0.7664(2) 0.37493(17) 0.62691(15) 0.0237(7) Uani 1 1 d . . . . .
C62 C 0.7810(2) 0.44578(19) 0.62208(16) 0.0294(8) Uani 1 1 d . . . . .
C63 C 0.8335(2) 0.47913(19) 0.56432(17) 0.0314(8) Uani 1 1 d . . . . .
C64 C 0.8725(2) 0.4408(2) 0.51111(17) 0.0358(9) Uani 1 1 d . . . . .
C65 C 0.8600(3) 0.3703(2) 0.51426(16) 0.0352(9) Uani 1 1 d . . . . .
C66 C 0.8072(2) 0.33792(19) 0.57202(17) 0.0290(7) Uani 1 1 d . . . . .
C67 C 0.2807(2) 0.30632(18) 0.61714(15) 0.0256(7) Uani 1 1 d . . . . .
C68 C 0.2083(2) 0.34935(18) 0.58996(16) 0.0283(7) Uani 1 1 d . . . . .
C69 C 0.1105(3) 0.3290(2) 0.59120(17) 0.0334(8) Uani 1 1 d . . . . .
C70 C 0.0817(3) 0.2650(2) 0.62173(18) 0.0343(8) Uani 1 1 d . . . . .
C71 C 0.1503(3) 0.22136(19) 0.64994(19) 0.0356(8) Uani 1 1 d . . . . .
C72 C 0.2485(3) 0.24196(19) 0.64723(17) 0.0309(8) Uani 1 1 d . . . . .
C73 C 0.5497(3) -0.00067(18) 0.76090(18) 0.0340(8) Uani 1 1 d . . . . .
C74 C 0.5239(4) 0.0134(2) 0.7000(2) 0.0490(11) Uani 1 1 d . . . . .
C75 C 0.5489(4) -0.0345(3) 0.6523(2) 0.0624(13) Uani 1 1 d . . . . .
C76 C 0.6019(4) -0.0983(2) 0.6637(2) 0.0591(12) Uani 1 1 d . . . . .
C77 C 0.6306(4) -0.1134(2) 0.7225(2) 0.0486(11) Uani 1 1 d . . . . .
C78 C 0.6030(3) -0.0653(2) 0.77039(19) 0.0395(9) Uani 1 1 d . . . . .
C79 C 0.3976(3) 0.26123(17) 0.96422(16) 0.0264(7) Uani 1 1 d . . . . .
C80 C 0.2917(3) 0.2583(2) 0.97530(18) 0.0434(10) Uani 1 1 d . . . . .
C81 C 0.2306(3) 0.2435(3) 1.0371(2) 0.0584(13) Uani 1 1 d . . . . .
C82 C 0.2775(3) 0.2317(2) 1.08944(19) 0.0498(11) Uani 1 1 d . . . . .
C83 C 0.3822(3) 0.23555(19) 1.08041(17) 0.0367(9) Uani 1 1 d . . . . .
C84 C 0.4409(3) 0.24996(18) 1.01824(17) 0.0309(8) Uani 1 1 d . . . . .
C85 C 0.4209(3) 0.60315(18) 0.85025(17) 0.0310(8) Uani 1 1 d . . . . .
C86 C 0.3444(3) 0.65556(19) 0.87282(19) 0.0388(9) Uani 1 1 d . . . . .
C87 C 0.3457(4) 0.7238(2) 0.8445(2) 0.0482(10) Uani 1 1 d . . . . .
C88 C 0.4216(4) 0.7403(2) 0.7904(2) 0.0484(11) Uani 1 1 d . . . . .
C89 C 0.4974(3) 0.6899(2) 0.76525(19) 0.0425(10) Uani 1 1 d . . . . .
C90 C 0.4966(3) 0.62265(18) 0.79505(17) 0.0324(8) Uani 1 1 d . . . . .
C91 C 0.7895(11) 0.3126(8) 0.2703(6) 0.128(4) Uani 0.663(11) 1 d D U P A 1
H91A H 0.788980 0.271991 0.245096 0.192 Uiso 0.663(11) 1 calc R U P A 1
H91B H 0.856721 0.333130 0.255764 0.192 Uiso 0.663(11) 1 calc R U P A 1
H91C H 0.733945 0.347918 0.263338 0.192 Uiso 0.663(11) 1 calc R U P A 1
C92 C 0.7724(10) 0.2892(7) 0.3429(6) 0.110(3) Uani 0.663(11) 1 d D U P A 1
H92A H 0.830902 0.255183 0.349120 0.132 Uiso 0.663(11) 1 calc R U P A 1
H92B H 0.775362 0.330680 0.367289 0.132 Uiso 0.663(11) 1 calc R U P A 1
C93 C 0.6729(9) 0.2560(6) 0.3734(5) 0.098(3) Uani 0.663(11) 1 d D U P A 1
H93A H 0.668292 0.214999 0.348784 0.118 Uiso 0.663(11) 1 calc R U P A 1
H93B H 0.613744 0.290319 0.369296 0.118 Uiso 0.663(11) 1 calc R U P A 1
C94 C 0.6631(9) 0.2318(6) 0.4454(5) 0.104(3) Uani 0.663(11) 1 d D U P A 1
H94A H 0.666489 0.272920 0.470144 0.124 Uiso 0.663(11) 1 calc R U P A 1
H94B H 0.722983 0.198100 0.449591 0.124 Uiso 0.663(11) 1 calc R U P A 1
C95 C 0.5624(13) 0.1967(10) 0.4763(7) 0.124(4) Uani 0.663(11) 1 d D U P A 1
H95A H 0.502897 0.230596 0.471912 0.149 Uiso 0.663(11) 1 calc R U P A 1
H95B H 0.559162 0.155921 0.451066 0.149 Uiso 0.663(11) 1 calc R U P A 1
C96 C 0.5504(13) 0.1719(7) 0.5470(7) 0.167(6) Uani 0.663(11) 1 d D U P A 1
H96A H 0.600452 0.131696 0.551047 0.250 Uiso 0.663(11) 1 calc R U P A 1
H96B H 0.479727 0.157769 0.564581 0.250 Uiso 0.663(11) 1 calc R U P A 1
H96C H 0.563201 0.210158 0.571597 0.250 Uiso 0.663(11) 1 calc R U P A 1
C291 C 0.885(3) 0.3253(17) 0.2304(13) 0.166(10) Uani 0.337(11) 1 d D U P A 2
H29A H 0.880714 0.288347 0.201812 0.250 Uiso 0.337(11) 1 calc R U P A 2
H29B H 0.957224 0.335607 0.225008 0.250 Uiso 0.337(11) 1 calc R U P A 2
H29C H 0.843961 0.367955 0.218763 0.250 Uiso 0.337(11) 1 calc R U P A 2
C292 C 0.842(2) 0.3008(17) 0.3008(13) 0.146(7) Uani 0.337(11) 1 d D U P A 2
H29D H 0.836998 0.341935 0.327109 0.175 Uiso 0.337(11) 1 calc R U P A 2
H29E H 0.894530 0.266279 0.314019 0.175 Uiso 0.337(11) 1 calc R U P A 2
C293 C 0.738(2) 0.2679(18) 0.3228(12) 0.138(7) Uani 0.337(11) 1 d D U P A 2
H29F H 0.739887 0.224901 0.299397 0.166 Uiso 0.337(11) 1 calc R U P A 2
H29G H 0.681647 0.301396 0.311994 0.166 Uiso 0.337(11) 1 calc R U P A 2
C294 C 0.7154(19) 0.2493(16) 0.3967(12) 0.129(6) Uani 0.337(11) 1 d D U P A 2
H29H H 0.772011 0.215718 0.406718 0.155 Uiso 0.337(11) 1 calc R U P A 2
H29I H 0.715946 0.292490 0.419333 0.155 Uiso 0.337(11) 1 calc R U P A 2
C295 C 0.6122(18) 0.2172(14) 0.4238(11) 0.117(6) Uani 0.337(11) 1 d D U P A 2
H29J H 0.556649 0.250534 0.412013 0.141 Uiso 0.337(11) 1 calc R U P A 2
H29K H 0.613068 0.173855 0.401130 0.141 Uiso 0.337(11) 1 calc R U P A 2
C296 C 0.582(2) 0.1986(18) 0.4973(10) 0.101(7) Uani 0.337(11) 1 d D U P A 2
H29L H 0.644557 0.180037 0.512853 0.151 Uiso 0.337(11) 1 calc R U P A 2
H29M H 0.531700 0.162906 0.506359 0.151 Uiso 0.337(11) 1 calc R U P A 2
H29N H 0.552035 0.240815 0.519931 0.151 Uiso 0.337(11) 1 calc R U P A 2
C97 C 0.822(4) 0.1662(14) 0.699(2) 0.278(15) Uani 0.384(5) 1 d D U P B 3
H97A H 0.866142 0.197052 0.667114 0.417 Uiso 0.384(5) 1 calc R U P B 3
H97B H 0.834548 0.171138 0.743104 0.417 Uiso 0.384(5) 1 calc R U P B 3
H97C H 0.749070 0.179495 0.699649 0.417 Uiso 0.384(5) 1 calc R U P B 3
C98 C 0.8492(19) 0.0893(14) 0.6816(13) 0.164(8) Uani 0.384(5) 1 d D U P B 3
H98A H 0.913303 0.084852 0.646632 0.197 Uiso 0.384(5) 1 calc R U P B 3
H98B H 0.791704 0.070937 0.666707 0.197 Uiso 0.384(5) 1 calc R U P B 3
C99 C 0.865(2) 0.0493(12) 0.7473(13) 0.162(7) Uani 0.384(5) 1 d D U P B 3
H99A H 0.917009 0.072105 0.764023 0.194 Uiso 0.384(5) 1 calc R U P B 3
H99B H 0.798892 0.051531 0.780578 0.194 Uiso 0.384(5) 1 calc R U P B 3
C100 C 0.9023(19) -0.0265(11) 0.7358(13) 0.164(7) Uani 0.384(5) 1 d D U P B 3
H10A H 0.849193 -0.048950 0.720019 0.196 Uiso 0.384(5) 1 calc R U P B 3
H10B H 0.966794 -0.027945 0.700882 0.196 Uiso 0.384(5) 1 calc R U P B 3
C101 C 0.923(2) -0.0677(14) 0.7956(13) 0.188(9) Uani 0.384(5) 1 d D U P B 3
H10C H 0.856351 -0.074380 0.827392 0.225 Uiso 0.384(5) 1 calc R U P B 3
H10D H 0.965636 -0.040795 0.816309 0.225 Uiso 0.384(5) 1 calc R U P B 3
C102 C 0.980(2) -0.1404(13) 0.7800(14) 0.191(10) Uani 0.384(5) 1 d D U P B 3
H10E H 1.041651 -0.134468 0.744281 0.286 Uiso 0.384(5) 1 calc R U P B 3
H10F H 0.933609 -0.170237 0.766723 0.286 Uiso 0.384(5) 1 calc R U P B 3
H10G H 1.001775 -0.162530 0.819115 0.286 Uiso 0.384(5) 1 calc R U P B 3
C109 C 1.250(2) 0.0239(16) 0.5455(12) 0.185(9) Uani 0.384(5) 1 d D U P B 3
H10H H 1.256673 -0.003362 0.507088 0.277 Uiso 0.384(5) 1 calc R U P B 3
H10I H 1.313977 0.046707 0.542304 0.277 Uiso 0.384(5) 1 calc R U P B 3
H10J H 1.191613 0.059785 0.547132 0.277 Uiso 0.384(5) 1 calc R U P B 3
C110 C 1.230(2) -0.0230(13) 0.6049(10) 0.148(6) Uani 0.384(5) 1 d D U P B 3
H11A H 1.267453 -0.068718 0.592244 0.178 Uiso 0.384(5) 1 calc R U P B 3
H11B H 1.155224 -0.030477 0.614176 0.178 Uiso 0.384(5) 1 calc R U P B 3
C111 C 1.252(2) -0.0113(13) 0.6681(9) 0.143(5) Uani 0.384(5) 1 d D U P B 3
H11C H 1.328629 -0.010381 0.658897 0.172 Uiso 0.384(5) 1 calc R U P B 3
H11D H 1.224133 0.037650 0.676384 0.172 Uiso 0.384(5) 1 calc R U P B 3
C112 C 1.225(2) -0.0496(13) 0.7314(9) 0.144(5) Uani 0.384(5) 1 d D U P B 3
H11E H 1.149025 -0.051311 0.742161 0.173 Uiso 0.384(5) 1 calc R U P B 3
H11F H 1.255225 -0.098548 0.725174 0.173 Uiso 0.384(5) 1 calc R U P B 3
C113 C 1.2524(15) -0.0294(13) 0.7889(9) 0.126(5) Uani 0.384(5) 1 d D U P B 3
H11G H 1.286308 0.015466 0.779010 0.151 Uiso 0.384(5) 1 calc R U P B 3
H11H H 1.302183 -0.065799 0.803278 0.151 Uiso 0.384(5) 1 calc R U P B 3
C114 C 1.155(2) -0.0207(15) 0.8435(11) 0.161(8) Uani 0.384(5) 1 d D U P B 3
H11I H 1.095255 -0.006356 0.824360 0.242 Uiso 0.384(5) 1 calc R U P B 3
H11J H 1.164131 0.015389 0.871768 0.242 Uiso 0.384(5) 1 calc R U P B 3
H11K H 1.144178 -0.065477 0.869566 0.242 Uiso 0.384(5) 1 calc R U P B 3
C297 C 0.817(2) 0.0572(18) 0.6524(14) 0.040(6) Uani 0.116(5) 1 d D U P B 4
H29O H 0.837978 0.086778 0.611847 0.060 Uiso 0.116(5) 1 calc R U P B 4
H29P H 0.740672 0.060558 0.666111 0.060 Uiso 0.116(5) 1 calc R U P B 4
H29Q H 0.841961 0.008193 0.644719 0.060 Uiso 0.116(5) 1 calc R U P B 4
C298 C 0.863(3) 0.0827(18) 0.7072(15) 0.043(6) Uani 0.116(5) 1 d D U P B 4
H29R H 0.938546 0.086591 0.689765 0.052 Uiso 0.116(5) 1 calc R U P B 4
H29S H 0.831223 0.130330 0.717607 0.052 Uiso 0.116(5) 1 calc R U P B 4
C299 C 0.848(2) 0.035(2) 0.7717(15) 0.051(6) Uani 0.116(5) 1 d D U P B 4
H29T H 0.779667 0.047791 0.800540 0.061 Uiso 0.116(5) 1 calc R U P B 4
H29U H 0.848506 -0.014998 0.761582 0.061 Uiso 0.116(5) 1 calc R U P B 4
C300 C 0.934(2) 0.0422(19) 0.8073(16) 0.057(6) Uani 0.116(5) 1 d D U P B 4
H30A H 0.909480 0.032204 0.855128 0.068 Uiso 0.116(5) 1 calc R U P B 4
H30B H 0.957257 0.090585 0.799332 0.068 Uiso 0.116(5) 1 calc R U P B 4
C301 C 1.026(2) -0.012(2) 0.780(2) 0.064(6) Uani 0.116(5) 1 d D U P B 4
H30C H 1.005251 -0.060278 0.792578 0.076 Uiso 0.116(5) 1 calc R U P B 4
H30D H 1.043969 -0.005733 0.731118 0.076 Uiso 0.116(5) 1 calc R U P B 4
C302 C 1.117(3) 0.001(2) 0.807(2) 0.067(8) Uani 0.116(5) 1 d D U P B 4
H30E H 1.160126 0.034069 0.776732 0.100 Uiso 0.116(5) 1 calc R U P B 4
H30F H 1.158082 -0.043694 0.811682 0.100 Uiso 0.116(5) 1 calc R U P B 4
H30G H 1.092304 0.020592 0.849643 0.100 Uiso 0.116(5) 1 calc R U P B 4
C103 C 0.970(2) 0.8642(13) 0.5278(13) 0.176(8) Uani 0.389(6) 1 d D U P C 5
H10K H 1.029618 0.851162 0.492814 0.264 Uiso 0.389(6) 1 calc R U P C 5
H10L H 0.993742 0.872500 0.567112 0.264 Uiso 0.389(6) 1 calc R U P C 5
H10M H 0.932436 0.907077 0.513433 0.264 Uiso 0.389(6) 1 calc R U P C 5
C104 C 0.8984(16) 0.8056(10) 0.5434(9) 0.116(5) Uani 0.389(6) 1 d D U P C 5
H10N H 0.921461 0.769730 0.510804 0.140 Uiso 0.389(6) 1 calc R U P C 5
H10O H 0.826944 0.824222 0.541438 0.140 Uiso 0.389(6) 1 calc R U P C 5
C105 C 0.8998(14) 0.7729(8) 0.6110(8) 0.101(4) Uani 0.389(6) 1 d D U P C 5
H10P H 0.972551 0.759863 0.614179 0.122 Uiso 0.389(6) 1 calc R U P C 5
H10Q H 0.869541 0.807698 0.643720 0.122 Uiso 0.389(6) 1 calc R U P C 5
C106 C 0.842(2) 0.7119(12) 0.6253(11) 0.117(5) Uani 0.389(6) 1 d D U P C 5
H10R H 0.861040 0.686976 0.584345 0.141 Uiso 0.389(6) 1 calc R U P C 5
H10S H 0.768992 0.730133 0.629614 0.141 Uiso 0.389(6) 1 calc R U P C 5
C107 C 0.8399(19) 0.6563(11) 0.6776(10) 0.131(5) Uani 0.389(6) 1 d D U P C 5
C108 C 0.879(2) 0.6558(16) 0.7372(12) 0.171(8) Uani 0.389(6) 1 d D U P C 5
H10T H 0.940926 0.682020 0.728122 0.256 Uiso 0.389(6) 1 calc R U P C 5
H10U H 0.895705 0.607181 0.752248 0.256 Uiso 0.389(6) 1 calc R U P C 5
H10V H 0.825031 0.678008 0.771321 0.256 Uiso 0.389(6) 1 calc R U P C 5
C115 C 1.065(3) 0.635(2) 0.8441(17) 0.240(12) Uani 0.389(6) 1 d D U P C -5
H11L H 1.073737 0.643601 0.796500 0.360 Uiso 0.389(6) 1 calc R U P C -5
H11M H 1.123238 0.604143 0.853790 0.360 Uiso 0.389(6) 1 calc R U P C -5
H11N H 1.062528 0.680082 0.863766 0.360 Uiso 0.389(6) 1 calc R U P C -5
C116 C 0.965(3) 0.6010(19) 0.8722(17) 0.237(10) Uani 0.389(6) 1 d D U P C -5
H11O H 0.961738 0.561140 0.845834 0.284 Uiso 0.389(6) 1 calc R U P C -5
H11P H 0.905885 0.635534 0.868213 0.284 Uiso 0.389(6) 1 calc R U P C -5
C117 C 0.953(3) 0.5742(17) 0.9436(16) 0.235(9) Uani 0.389(6) 1 d D U P C -5
H11Q H 0.975508 0.608975 0.968497 0.282 Uiso 0.389(6) 1 calc R U P C -5
H11R H 0.878949 0.566615 0.963466 0.282 Uiso 0.389(6) 1 calc R U P C -5
C118 C 1.018(3) 0.5065(16) 0.9458(17) 0.242(10) Uani 0.389(6) 1 d D U P C -5
H11S H 1.023449 0.485040 0.903837 0.290 Uiso 0.389(6) 1 calc R U P C -5
H11T H 1.088489 0.518349 0.946850 0.290 Uiso 0.389(6) 1 calc R U P C -5
C119 C 0.987(3) 0.4513(17) 0.9993(16) 0.247(10) Uani 0.389(6) 1 d D U P C -5
H11U H 0.918857 0.464895 1.027643 0.297 Uiso 0.389(6) 1 calc R U P C -5
H11V H 1.039472 0.443234 1.026622 0.297 Uiso 0.389(6) 1 calc R U P C -5
C120 C 0.982(3) 0.3844(16) 0.9632(18) 0.238(12) Uani 0.389(6) 1 d D U P C -5
H12A H 1.029508 0.387042 0.919907 0.357 Uiso 0.389(6) 1 calc R U P C -5
H12B H 0.911030 0.381612 0.958124 0.357 Uiso 0.389(6) 1 calc R U P C -5
H12C H 1.002522 0.342484 0.988976 0.357 Uiso 0.389(6) 1 calc R U P C -5
C303 C 0.867(3) 0.757(2) 0.5624(16) 0.055(8) Uani 0.111(6) 1 d D U P C 6
H30H H 0.926053 0.734568 0.532207 0.082 Uiso 0.111(6) 1 calc R U P C 6
H30I H 0.889314 0.796955 0.580369 0.082 Uiso 0.111(6) 1 calc R U P C 6
H30J H 0.812529 0.773740 0.538745 0.082 Uiso 0.111(6) 1 calc R U P C 6
C304 C 0.824(4) 0.704(3) 0.618(2) 0.056(7) Uani 0.111(6) 1 d D U P C 6
H30K H 0.817806 0.659505 0.599025 0.067 Uiso 0.111(6) 1 calc R U P C 6
H30L H 0.753174 0.721942 0.639924 0.067 Uiso 0.111(6) 1 calc R U P C 6
C305 C 0.888(3) 0.688(2) 0.6695(16) 0.054(7) Uani 0.111(6) 1 d D U P C 6
H30M H 0.888131 0.731126 0.692710 0.065 Uiso 0.111(6) 1 calc R U P C 6
H30N H 0.961051 0.674353 0.647853 0.065 Uiso 0.111(6) 1 calc R U P C 6
C306 C 0.844(3) 0.6280(19) 0.7200(16) 0.053(7) Uani 0.111(6) 1 d D U P C 6
H30O H 0.774167 0.643033 0.745224 0.064 Uiso 0.111(6) 1 calc R U P C 6
H30P H 0.839470 0.585775 0.697169 0.064 Uiso 0.111(6) 1 calc R U P C 6
C307 C 0.918(3) 0.6118(19) 0.7653(15) 0.055(7) Uani 0.111(6) 1 d D U P C 6
C308 C 0.926(3) 0.634(2) 0.8283(16) 0.059(8) Uani 0.111(6) 1 d D U P C 6
H30Q H 0.966550 0.675398 0.821326 0.088 Uiso 0.111(6) 1 calc R U P C 6
H30R H 0.960224 0.595772 0.851518 0.088 Uiso 0.111(6) 1 calc R U P C 6
H30S H 0.856145 0.646150 0.854630 0.088 Uiso 0.111(6) 1 calc R U P C 6


_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 C56 1.351(5) . ?
F2 C57 1.331(5) . ?
F3 C58 1.335(5) . ?
F4 C59 1.344(5) . ?
F5 C60 1.328(5) . ?
F6 C62 1.347(4) . ?
F7 C63 1.343(4) . ?
F8 C64 1.346(4) . ?
F9 C65 1.347(4) . ?
F10 C66 1.348(4) . ?
F11 C68 1.338(4) . ?
F12 C69 1.329(4) . ?
F13 C70 1.342(4) . ?
F14 C71 1.340(4) . ?
F15 C72 1.340(4) . ?
F16 C74 1.333(5) . ?
F17 C75 1.339(5) . ?
F18 C76 1.328(5) . ?
F19 C77 1.335(5) . ?
F20 C78 1.340(4) . ?
F21 C80 1.352(4) . ?
F22 C81 1.342(5) . ?
F23 C82 1.342(4) . ?
F24 C83 1.346(4) . ?
F25 C84 1.337(4) . ?
F26 C86 1.337(4) . ?
F27 C87 1.339(5) . ?
F28 C88 1.342(4) . ?
F29 C89 1.338(5) . ?
F30 C90 1.340(4) . ?
N1 C11 1.447(4) . ?
N1 C12 1.279(4) . ?
N2 C3 1.399(4) . ?
N2 C12 1.405(4) . ?
N2 C13 1.389(4) . ?
N3 C15 1.386(4) . ?
N3 C16 1.377(4) . ?
N3 C25 1.436(4) . ?
N4 C16 1.299(4) . ?
N4 C17 1.435(4) . ?
N5 C38 1.439(4) . ?
N5 C39 1.296(4) . ?
N6 C30 1.432(4) . ?
N6 C39 1.374(4) . ?
N6 C40 1.393(4) . ?
N7 C42 1.373(4) . ?
N7 C43 1.402(4) . ?
N7 C52 1.402(4) . ?
N8 C43 1.287(4) . ?
N8 C44 1.432(5) . ?
C1 C2 1.422(4) . ?
C1 C13 1.380(4) . ?
C1 C28 1.529(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 C4 1.468(4) . ?
C4 C5 1.364(5) . ?
C4 C55 1.471(5) . ?
C5 C6 1.454(5) . ?
C5 C12 1.460(4) . ?
C6 C7 1.388(5) . ?
C6 C11 1.422(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C13 C14 1.458(4) . ?
C14 C15 1.340(4) . ?
C14 C61 1.491(4) . ?
C15 C27 1.529(4) . ?
C16 C23 1.471(4) . ?
C17 C18 1.380(5) . ?
C17 C22 1.425(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 C23 1.454(4) . ?
C23 C24 1.368(4) . ?
C24 C25 1.468(4) . ?
C24 C67 1.467(4) . ?
C25 C26 1.330(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.523(4) . ?
C27 C28 1.555(4) . ?
C27 C54 1.514(5) . ?
C28 C29 1.519(5) . ?
C28 C40 1.542(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.336(4) . ?
C30 C31 1.475(5) . ?
C31 C32 1.374(5) . ?
C31 C73 1.462(5) . ?
C32 C33 1.449(5) . ?
C32 C39 1.461(5) . ?
C33 C34 1.390(5) . ?
C33 C38 1.416(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.407(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C40 C41 1.341(5) . ?
C41 C42 1.448(4) . ?
C41 C79 1.483(4) . ?
C42 C54 1.382(4) . ?
C43 C50 1.470(5) . ?
C44 C45 1.374(5) . ?
C44 C49 1.430(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(5) . ?
C49 C50 1.453(5) . ?
C50 C51 1.366(5) . ?
C51 C52 1.473(5) . ?
C51 C85 1.474(4) . ?
C52 C53 1.378(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.430(4) . ?
C55 C56 1.381(5) . ?
C55 C60 1.410(5) . ?
C56 C57 1.371(6) . ?
C57 C58 1.408(8) . ?
C58 C59 1.358(7) . ?
C59 C60 1.382(6) . ?
C61 C62 1.379(5) . ?
C61 C66 1.381(5) . ?
C62 C63 1.387(5) . ?
C63 C64 1.364(6) . ?
C64 C65 1.369(6) . ?
C65 C66 1.380(5) . ?
C67 C68 1.396(4) . ?
C67 C72 1.392(5) . ?
C68 C69 1.383(5) . ?
C69 C70 1.376(5) . ?
C70 C71 1.377(5) . ?
C71 C72 1.383(5) . ?
C73 C74 1.396(5) . ?
C73 C78 1.388(5) . ?
C74 C75 1.380(6) . ?
C75 C76 1.381(7) . ?
C76 C77 1.373(6) . ?
C77 C78 1.387(6) . ?
C79 C80 1.376(5) . ?
C79 C84 1.377(5) . ?
C80 C81 1.384(5) . ?
C81 C82 1.376(6) . ?
C82 C83 1.366(6) . ?
C83 C84 1.377(5) . ?
C85 C86 1.390(5) . ?
C85 C90 1.397(5) . ?
C86 C87 1.386(5) . ?
C87 C88 1.371(6) . ?
C88 C89 1.373(6) . ?
C89 C90 1.380(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.523(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.501(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.522(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.533(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.495(14) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C291 C292 1.506(18) . ?
C292 H29D 0.9900 . ?
C292 H29E 0.9900 . ?
C292 C293 1.524(18) . ?
C293 H29F 0.9900 . ?
C293 H29G 0.9900 . ?
C293 C294 1.527(18) . ?
C294 H29H 0.9900 . ?
C294 H29I 0.9900 . ?
C294 C295 1.522(18) . ?
C295 H29J 0.9900 . ?
C295 H29K 0.9900 . ?
C295 C296 1.521(17) . ?
C296 H29L 0.9800 . ?
C296 H29M 0.9800 . ?
C296 H29N 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.541(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.566(18) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.509(17) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.490(18) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.544(18) . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 C110 1.458(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.462(16) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.447(16) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.428(16) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.521(17) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C297 H29O 0.9800 . ?
C297 H29P 0.9800 . ?
C297 H29Q 0.9800 . ?
C297 C298 1.556(19) . ?
C298 H29R 0.9900 . ?
C298 H29S 0.9900 . ?
C298 C299 1.554(19) . ?
C299 H29T 0.9900 . ?
C299 H29U 0.9900 . ?
C299 C300 1.530(19) . ?
C300 H30A 0.9900 . ?
C300 H30B 0.9900 . ?
C300 C301 1.554(19) . ?
C301 H30C 0.9900 . ?
C301 H30D 0.9900 . ?
C301 C302 1.499(19) . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C302 H30G 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 C104 1.499(17) . ?
C104 H10N 0.9900 . ?
C104 H10O 0.9900 . ?
C104 C105 1.503(16) . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C105 C106 1.427(16) . ?
C106 H10R 0.9900 . ?
C106 H10S 0.9900 . ?
C106 C107 1.458(16) . ?
C107 C108 1.456(17) . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 C116 1.506(19) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 C117 1.520(18) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C117 C118 1.491(19) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C118 C119 1.484(18) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C119 C120 1.558(19) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C303 H30H 0.9800 . ?
C303 H30I 0.9800 . ?
C303 H30J 0.9800 . ?
C303 C304 1.519(19) . ?
C304 H30K 0.9900 . ?
C304 H30L 0.9900 . ?
C304 C305 1.520(19) . ?
C305 H30M 0.9900 . ?
C305 H30N 0.9900 . ?
C305 C306 1.555(19) . ?
C306 H30O 0.9900 . ?
C306 H30P 0.9900 . ?
C306 C307 1.505(19) . ?
C307 C308 1.456(19) . ?
C308 H30Q 0.9800 . ?
C308 H30R 0.9800 . ?
C308 H30S 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
C12 N1 C11 102.3(3) . . ?
C3 N2 C12 108.1(2) . . ?
C13 N2 C3 109.4(2) . . ?
C13 N2 C12 140.7(3) . . ?
C15 N3 C25 109.9(2) . . ?
C16 N3 C15 141.0(3) . . ?
C16 N3 C25 108.6(2) . . ?
C16 N4 C17 101.8(2) . . ?
C39 N5 C38 101.8(3) . . ?
C39 N6 C30 108.7(3) . . ?
C39 N6 C40 139.9(3) . . ?
C40 N6 C30 109.5(3) . . ?
C42 N7 C43 141.7(3) . . ?
C42 N7 C52 110.0(3) . . ?
C52 N7 C43 108.3(3) . . ?
C43 N8 C44 102.2(3) . . ?
C2 C1 C28 129.4(3) . . ?
C13 C1 C2 109.1(3) . . ?
C13 C1 C28 121.4(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 C4 108.4(3) . . ?
C2 C3 N2 108.0(3) . . ?
C2 C3 C4 143.0(3) . . ?
C3 C4 C55 124.5(3) . . ?
C5 C4 C3 106.7(3) . . ?
C5 C4 C55 128.7(3) . . ?
C4 C5 C6 147.2(3) . . ?
C4 C5 C12 109.3(3) . . ?
C6 C5 C12 102.9(3) . . ?
C7 C6 C5 135.6(3) . . ?
C7 C6 C11 120.2(3) . . ?
C11 C6 C5 104.1(3) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 N1 113.1(3) . . ?
C10 C11 N1 125.8(3) . . ?
C10 C11 C6 121.1(3) . . ?
N1 C12 N2 135.2(3) . . ?
N1 C12 C5 117.6(3) . . ?
N2 C12 C5 107.1(3) . . ?
N2 C13 C14 127.7(3) . . ?
C1 C13 N2 106.6(2) . . ?
C1 C13 C14 125.0(3) . . ?
C13 C14 C61 124.1(3) . . ?
C15 C14 C13 113.7(3) . . ?
C15 C14 C61 122.0(3) . . ?
N3 C15 C27 106.0(2) . . ?
C14 C15 N3 131.1(3) . . ?
C14 C15 C27 122.9(3) . . ?
N3 C16 C23 107.5(3) . . ?
N4 C16 N3 135.3(3) . . ?
N4 C16 C23 117.2(3) . . ?
C18 C17 N4 124.7(3) . . ?
C18 C17 C22 121.1(3) . . ?
C22 C17 N4 114.2(3) . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.6(3) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.5(3) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C23 103.9(3) . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 C23 135.8(3) . . ?
C22 C23 C16 102.8(3) . . ?
C24 C23 C16 109.6(3) . . ?
C24 C23 C22 147.6(3) . . ?
C23 C24 C25 106.7(3) . . ?
C23 C24 C67 128.8(3) . . ?
C67 C24 C25 124.4(3) . . ?
N3 C25 C24 107.6(2) . . ?
C26 C25 N3 110.8(3) . . ?
C26 C25 C24 141.6(3) . . ?
C25 C26 H26 125.7 . . ?
C25 C26 C27 108.7(3) . . ?
C27 C26 H26 125.7 . . ?
C15 C27 C28 112.4(2) . . ?
C26 C27 C15 102.9(2) . . ?
C26 C27 C28 114.8(2) . . ?
C54 C27 C15 109.3(2) . . ?
C54 C27 C26 109.9(3) . . ?
C54 C27 C28 107.5(2) . . ?
C1 C28 C27 106.6(2) . . ?
C1 C28 C40 111.7(2) . . ?
C29 C28 C1 109.5(3) . . ?
C29 C28 C27 116.0(2) . . ?
C29 C28 C40 102.8(2) . . ?
C40 C28 C27 110.3(3) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 C28 108.4(3) . . ?
C30 C29 H29 125.8 . . ?
N6 C30 C31 107.6(3) . . ?
C29 C30 N6 111.5(3) . . ?
C29 C30 C31 140.8(3) . . ?
C32 C31 C30 106.0(3) . . ?
C32 C31 C73 129.1(3) . . ?
C73 C31 C30 124.9(3) . . ?
C31 C32 C33 146.7(3) . . ?
C31 C32 C39 110.0(3) . . ?
C33 C32 C39 103.0(3) . . ?
C34 C33 C32 134.9(4) . . ?
C34 C33 C38 120.8(3) . . ?
C38 C33 C32 104.2(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 121.5 . . ?
C38 C37 C36 117.0(4) . . ?
C38 C37 H37 121.5 . . ?
C33 C38 N5 113.8(3) . . ?
C37 C38 N5 125.1(4) . . ?
C37 C38 C33 121.0(3) . . ?
N5 C39 N6 135.3(3) . . ?
N5 C39 C32 117.2(3) . . ?
N6 C39 C32 107.6(3) . . ?
N6 C40 C28 105.8(3) . . ?
C41 C40 N6 129.4(3) . . ?
C41 C40 C28 124.6(3) . . ?
C40 C41 C42 114.1(3) . . ?
C40 C41 C79 124.4(3) . . ?
C42 C41 C79 121.2(3) . . ?
N7 C42 C41 128.4(3) . . ?
N7 C42 C54 107.1(3) . . ?
C54 C42 C41 124.4(3) . . ?
N7 C43 C50 107.5(3) . . ?
N8 C43 N7 134.7(3) . . ?
N8 C43 C50 117.8(3) . . ?
C45 C44 N8 125.0(3) . . ?
C45 C44 C49 121.6(3) . . ?
C49 C44 N8 113.4(3) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(3) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.7(4) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.7(3) . . ?
C49 C48 H48 120.7 . . ?
C44 C49 C50 104.4(3) . . ?
C48 C49 C44 119.2(3) . . ?
C48 C49 C50 136.3(3) . . ?
C49 C50 C43 102.1(3) . . ?
C51 C50 C43 108.7(3) . . ?
C51 C50 C49 149.2(3) . . ?
C50 C51 C52 107.2(3) . . ?
C50 C51 C85 128.0(3) . . ?
C52 C51 C85 124.8(3) . . ?
N7 C52 C51 108.3(3) . . ?
C53 C52 N7 107.3(3) . . ?
C53 C52 C51 144.4(3) . . ?
C52 C53 H53 126.5 . . ?
C52 C53 C54 107.0(3) . . ?
C54 C53 H53 126.5 . . ?
C42 C54 C27 120.9(3) . . ?
C42 C54 C53 108.5(3) . . ?
C53 C54 C27 130.4(3) . . ?
C56 C55 C4 122.9(3) . . ?
C56 C55 C60 116.4(3) . . ?
C60 C55 C4 120.8(3) . . ?
F1 C56 C55 119.4(3) . . ?
F1 C56 C57 117.3(4) . . ?
C57 C56 C55 123.3(4) . . ?
F2 C57 C56 121.5(4) . . ?
F2 C57 C58 120.0(4) . . ?
C56 C57 C58 118.5(4) . . ?
F3 C58 C57 119.7(5) . . ?
F3 C58 C59 120.2(5) . . ?
C59 C58 C57 120.1(4) . . ?
F4 C59 C58 120.8(4) . . ?
F4 C59 C60 119.0(5) . . ?
C58 C59 C60 120.3(4) . . ?
F5 C60 C55 120.2(3) . . ?
F5 C60 C59 118.3(4) . . ?
C59 C60 C55 121.4(4) . . ?
C62 C61 C14 121.0(3) . . ?
C62 C61 C66 117.4(3) . . ?
C66 C61 C14 121.2(3) . . ?
F6 C62 C61 119.6(3) . . ?
F6 C62 C63 118.7(3) . . ?
C61 C62 C63 121.6(3) . . ?
F7 C63 C62 120.0(3) . . ?
F7 C63 C64 120.8(3) . . ?
C64 C63 C62 119.2(3) . . ?
F8 C64 C63 119.7(4) . . ?
F8 C64 C65 119.6(4) . . ?
C63 C64 C65 120.7(3) . . ?
F9 C65 C64 120.3(3) . . ?
F9 C65 C66 120.3(4) . . ?
C64 C65 C66 119.4(3) . . ?
F10 C66 C61 119.5(3) . . ?
F10 C66 C65 118.8(3) . . ?
C65 C66 C61 121.6(3) . . ?
C68 C67 C24 120.3(3) . . ?
C72 C67 C24 123.3(3) . . ?
C72 C67 C68 116.4(3) . . ?
F11 C68 C67 119.7(3) . . ?
F11 C68 C69 118.0(3) . . ?
C69 C68 C67 122.3(3) . . ?
F12 C69 C68 119.9(3) . . ?
F12 C69 C70 120.8(3) . . ?
C70 C69 C68 119.3(3) . . ?
F13 C70 C69 119.7(3) . . ?
F13 C70 C71 120.1(3) . . ?
C69 C70 C71 120.2(3) . . ?
F14 C71 C70 119.7(3) . . ?
F14 C71 C72 120.6(3) . . ?
C70 C71 C72 119.7(3) . . ?
F15 C72 C67 120.5(3) . . ?
F15 C72 C71 117.5(3) . . ?
C71 C72 C67 122.0(3) . . ?
C74 C73 C31 122.4(3) . . ?
C78 C73 C31 121.4(3) . . ?
C78 C73 C74 116.2(4) . . ?
F16 C74 C73 119.4(4) . . ?
F16 C74 C75 118.7(4) . . ?
C75 C74 C73 121.9(4) . . ?
F17 C75 C74 120.1(4) . . ?
F17 C75 C76 119.7(4) . . ?
C74 C75 C76 120.2(4) . . ?
F18 C76 C75 120.6(4) . . ?
F18 C76 C77 119.8(4) . . ?
C77 C76 C75 119.6(4) . . ?
F19 C77 C76 120.1(4) . . ?
F19 C77 C78 120.5(4) . . ?
C76 C77 C78 119.5(4) . . ?
F20 C78 C73 119.2(3) . . ?
F20 C78 C77 118.1(3) . . ?
C77 C78 C73 122.7(4) . . ?
C80 C79 C41 120.8(3) . . ?
C80 C79 C84 116.7(3) . . ?
C84 C79 C41 122.5(3) . . ?
F21 C80 C79 119.6(3) . . ?
F21 C80 C81 117.9(3) . . ?
C79 C80 C81 122.5(3) . . ?
F22 C81 C80 120.4(4) . . ?
F22 C81 C82 120.9(4) . . ?
C82 C81 C80 118.7(4) . . ?
F23 C82 C81 119.6(4) . . ?
F23 C82 C83 120.1(4) . . ?
C83 C82 C81 120.3(3) . . ?
F24 C83 C82 120.1(3) . . ?
F24 C83 C84 120.4(3) . . ?
C82 C83 C84 119.5(3) . . ?
F25 C84 C79 119.4(3) . . ?
F25 C84 C83 118.3(3) . . ?
C83 C84 C79 122.3(3) . . ?
C86 C85 C51 121.0(3) . . ?
C86 C85 C90 115.7(3) . . ?
C90 C85 C51 123.3(3) . . ?
F26 C86 C85 120.1(3) . . ?
F26 C86 C87 117.5(4) . . ?
C87 C86 C85 122.3(4) . . ?
F27 C87 C86 119.7(4) . . ?
F27 C87 C88 120.5(4) . . ?
C88 C87 C86 119.7(4) . . ?
F28 C88 C87 120.1(4) . . ?
F28 C88 C89 119.9(4) . . ?
C87 C88 C89 120.0(3) . . ?
F29 C89 C88 120.4(3) . . ?
F29 C89 C90 120.1(4) . . ?
C88 C89 C90 119.5(4) . . ?
F30 C90 C85 120.2(3) . . ?
F30 C90 C89 117.2(3) . . ?
C89 C90 C85 122.6(4) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 108.1 . . ?
C91 C92 H92B 108.1 . . ?
H92A C92 H92B 107.3 . . ?
C93 C92 C91 116.6(10) . . ?
C93 C92 H92A 108.1 . . ?
C93 C92 H92B 108.1 . . ?
C92 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
C92 C93 C94 113.5(9) . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
C93 C94 C95 113.5(10) . . ?
H94A C94 H94B 107.7 . . ?
C95 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
C94 C95 H95A 108.5 . . ?
C94 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 C94 115.0(13) . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H29A C291 H29B 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C292 C291 H29A 109.5 . . ?
C292 C291 H29B 109.5 . . ?
C292 C291 H29C 109.5 . . ?
C291 C292 H29D 106.7 . . ?
C291 C292 H29E 106.7 . . ?
C291 C292 C293 122(2) . . ?
H29D C292 H29E 106.6 . . ?
C293 C292 H29D 106.7 . . ?
C293 C292 H29E 106.7 . . ?
C292 C293 H29F 109.7 . . ?
C292 C293 H29G 109.7 . . ?
C292 C293 C294 109.9(19) . . ?
H29F C293 H29G 108.2 . . ?
C294 C293 H29F 109.7 . . ?
C294 C293 H29G 109.7 . . ?
C293 C294 H29H 108.8 . . ?
C293 C294 H29I 108.8 . . ?
H29H C294 H29I 107.7 . . ?
C295 C294 C293 113.9(19) . . ?
C295 C294 H29H 108.8 . . ?
C295 C294 H29I 108.8 . . ?
C294 C295 H29J 107.9 . . ?
C294 C295 H29K 107.9 . . ?
H29J C295 H29K 107.2 . . ?
C296 C295 C294 118(2) . . ?
C296 C295 H29J 107.9 . . ?
C296 C295 H29K 107.9 . . ?
C295 C296 H29L 109.5 . . ?
C295 C296 H29M 109.5 . . ?
C295 C296 H29N 109.5 . . ?
H29L C296 H29M 109.5 . . ?
H29L C296 H29N 109.5 . . ?
H29M C296 H29N 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 111.0 . . ?
C97 C98 H98B 111.0 . . ?
C97 C98 C99 104(2) . . ?
H98A C98 H98B 109.0 . . ?
C99 C98 H98A 111.0 . . ?
C99 C98 H98B 111.0 . . ?
C98 C99 H99A 109.7 . . ?
C98 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
C100 C99 C98 109.8(19) . . ?
C100 C99 H99A 109.7 . . ?
C100 C99 H99B 109.7 . . ?
C99 C100 H10A 108.9 . . ?
C99 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?
C101 C100 C99 113(2) . . ?
C101 C100 H10A 108.9 . . ?
C101 C100 H10B 108.9 . . ?
C100 C101 H10C 109.2 . . ?
C100 C101 H10D 109.2 . . ?
C100 C101 C102 112(2) . . ?
H10C C101 H10D 107.9 . . ?
C102 C101 H10C 109.2 . . ?
C102 C101 H10D 109.2 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10H C109 H10I 109.5 . . ?
H10H C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
C110 C109 H10J 109.5 . . ?
C109 C110 H11A 105.6 . . ?
C109 C110 H11B 105.6 . . ?
C109 C110 C111 127(2) . . ?
H11A C110 H11B 106.1 . . ?
C111 C110 H11A 105.6 . . ?
C111 C110 H11B 105.6 . . ?
C110 C111 H11C 104.4 . . ?
C110 C111 H11D 104.4 . . ?
H11C C111 H11D 105.6 . . ?
C112 C111 C110 131(2) . . ?
C112 C111 H11C 104.4 . . ?
C112 C111 H11D 104.4 . . ?
C111 C112 H11E 106.5 . . ?
C111 C112 H11F 106.5 . . ?
H11E C112 H11F 106.5 . . ?
C113 C112 C111 123(2) . . ?
C113 C112 H11E 106.5 . . ?
C113 C112 H11F 106.5 . . ?
C112 C113 H11G 109.7 . . ?
C112 C113 H11H 109.7 . . ?
C112 C113 C114 109.9(18) . . ?
H11G C113 H11H 108.2 . . ?
C114 C113 H11G 109.7 . . ?
C114 C113 H11H 109.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H29O C297 H29P 109.5 . . ?
H29O C297 H29Q 109.5 . . ?
H29P C297 H29Q 109.5 . . ?
C298 C297 H29O 109.5 . . ?
C298 C297 H29P 109.5 . . ?
C298 C297 H29Q 109.5 . . ?
C297 C298 H29R 108.5 . . ?
C297 C298 H29S 108.5 . . ?
H29R C298 H29S 107.5 . . ?
C299 C298 C297 115(2) . . ?
C299 C298 H29R 108.5 . . ?
C299 C298 H29S 108.5 . . ?
C298 C299 H29T 109.6 . . ?
C298 C299 H29U 109.6 . . ?
H29T C299 H29U 108.1 . . ?
C300 C299 C298 110(2) . . ?
C300 C299 H29T 109.6 . . ?
C300 C299 H29U 109.6 . . ?
C299 C300 H30A 110.3 . . ?
C299 C300 H30B 110.3 . . ?
C299 C300 C301 107(2) . . ?
H30A C300 H30B 108.6 . . ?
C301 C300 H30A 110.3 . . ?
C301 C300 H30B 110.3 . . ?
C300 C301 H30C 110.0 . . ?
C300 C301 H30D 110.0 . . ?
H30C C301 H30D 108.4 . . ?
C302 C301 C300 108(2) . . ?
C302 C301 H30C 110.0 . . ?
C302 C301 H30D 110.0 . . ?
C301 C302 H30E 109.5 . . ?
C301 C302 H30F 109.5 . . ?
C301 C302 H30G 109.5 . . ?
H30E C302 H30F 109.5 . . ?
H30E C302 H30G 109.5 . . ?
H30F C302 H30G 109.5 . . ?
H10K C103 H10L 109.5 . . ?
H10K C103 H10M 109.5 . . ?
H10L C103 H10M 109.5 . . ?
C104 C103 H10K 109.5 . . ?
C104 C103 H10L 109.5 . . ?
C104 C103 H10M 109.5 . . ?
C103 C104 H10N 109.9 . . ?
C103 C104 H10O 109.9 . . ?
C103 C104 C105 109.1(17) . . ?
H10N C104 H10O 108.3 . . ?
C105 C104 H10N 109.9 . . ?
C105 C104 H10O 109.9 . . ?
C104 C105 H10P 109.4 . . ?
C104 C105 H10Q 109.4 . . ?
H10P C105 H10Q 108.0 . . ?
C106 C105 C104 111.3(15) . . ?
C106 C105 H10P 109.4 . . ?
C106 C105 H10Q 109.4 . . ?
C105 C106 H10R 104.7 . . ?
C105 C106 H10S 104.7 . . ?
C105 C106 C107 130.2(19) . . ?
H10R C106 H10S 105.7 . . ?
C107 C106 H10R 104.7 . . ?
C107 C106 H10S 104.7 . . ?
C108 C107 C106 128(2) . . ?
C107 C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10T C108 H10U 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
H11L C115 H11M 109.5 . . ?
H11L C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
C116 C115 H11L 109.5 . . ?
C116 C115 H11M 109.5 . . ?
C116 C115 H11N 109.5 . . ?
C115 C116 H11O 108.8 . . ?
C115 C116 H11P 108.8 . . ?
C115 C116 C117 114(3) . . ?
H11O C116 H11P 107.7 . . ?
C117 C116 H11O 108.8 . . ?
C117 C116 H11P 108.8 . . ?
C116 C117 H11Q 110.1 . . ?
C116 C117 H11R 110.1 . . ?
H11Q C117 H11R 108.4 . . ?
C118 C117 C116 108(2) . . ?
C118 C117 H11Q 110.1 . . ?
C118 C117 H11R 110.1 . . ?
C117 C118 H11S 107.2 . . ?
C117 C118 H11T 107.2 . . ?
H11S C118 H11T 106.9 . . ?
C119 C118 C117 120(3) . . ?
C119 C118 H11S 107.2 . . ?
C119 C118 H11T 107.2 . . ?
C118 C119 H11U 110.8 . . ?
C118 C119 H11V 110.8 . . ?
C118 C119 C120 105(2) . . ?
H11U C119 H11V 108.9 . . ?
C120 C119 H11U 110.8 . . ?
C120 C119 H11V 110.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
H30H C303 H30I 109.5 . . ?
H30H C303 H30J 109.5 . . ?
H30I C303 H30J 109.5 . . ?
C304 C303 H30H 109.5 . . ?
C304 C303 H30I 109.5 . . ?
C304 C303 H30J 109.5 . . ?
C303 C304 H30K 108.5 . . ?
C303 C304 H30L 108.5 . . ?
C303 C304 C305 115(2) . . ?
H30K C304 H30L 107.5 . . ?
C305 C304 H30K 108.5 . . ?
C305 C304 H30L 108.5 . . ?
C304 C305 H30M 109.4 . . ?
C304 C305 H30N 109.4 . . ?
C304 C305 C306 111(2) . . ?
H30M C305 H30N 108.0 . . ?
C306 C305 H30M 109.4 . . ?
C306 C305 H30N 109.4 . . ?
C305 C306 H30O 110.3 . . ?
C305 C306 H30P 110.3 . . ?
H30O C306 H30P 108.5 . . ?
C307 C306 C305 107(2) . . ?
C307 C306 H30O 110.3 . . ?
C307 C306 H30P 110.3 . . ?
C308 C307 C306 136(3) . . ?
C307 C308 H30Q 109.5 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30Q C308 H30R 109.5 . . ?
H30Q C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C56 C57 F2 1.0(8) . . . . ?
F1 C56 C57 C58 -178.5(5) . . . . ?
F2 C57 C58 F3 1.3(10) . . . . ?
F2 C57 C58 C59 -177.8(6) . . . . ?
F3 C58 C59 F4 -1.1(10) . . . . ?
F3 C58 C59 C60 179.6(6) . . . . ?
F4 C59 C60 F5 1.2(8) . . . . ?
F4 C59 C60 C55 179.7(5) . . . . ?
F6 C62 C63 F7 2.1(4) . . . . ?
F6 C62 C63 C64 -178.3(3) . . . . ?
F7 C63 C64 F8 0.9(5) . . . . ?
F7 C63 C64 C65 179.7(3) . . . . ?
F8 C64 C65 F9 -1.9(5) . . . . ?
F8 C64 C65 C66 178.9(3) . . . . ?
F9 C65 C66 F10 -1.5(4) . . . . ?
F9 C65 C66 C61 -179.2(3) . . . . ?
F11 C68 C69 F12 1.7(5) . . . . ?
F11 C68 C69 C70 -177.4(3) . . . . ?
F12 C69 C70 F13 -0.2(5) . . . . ?
F12 C69 C70 C71 -180.0(3) . . . . ?
F13 C70 C71 F14 0.7(6) . . . . ?
F13 C70 C71 C72 180.0(3) . . . . ?
F14 C71 C72 F15 0.8(5) . . . . ?
F14 C71 C72 C67 179.8(3) . . . . ?
F16 C74 C75 F17 1.1(7) . . . . ?
F16 C74 C75 C76 -179.0(5) . . . . ?
F17 C75 C76 F18 0.3(8) . . . . ?
F17 C75 C76 C77 179.2(5) . . . . ?
F18 C76 C77 F19 -0.2(7) . . . . ?
F18 C76 C77 C78 -179.0(4) . . . . ?
F19 C77 C78 F20 1.0(6) . . . . ?
F19 C77 C78 C73 179.1(4) . . . . ?
F21 C80 C81 F22 1.8(7) . . . . ?
F21 C80 C81 C82 179.6(4) . . . . ?
F22 C81 C82 F23 -2.3(8) . . . . ?
F22 C81 C82 C83 178.7(5) . . . . ?
F23 C82 C83 F24 -1.6(6) . . . . ?
F23 C82 C83 C84 179.6(4) . . . . ?
F24 C83 C84 F25 -0.3(5) . . . . ?
F24 C83 C84 C79 -178.3(3) . . . . ?
F26 C86 C87 F27 1.9(6) . . . . ?
F26 C86 C87 C88 -176.1(4) . . . . ?
F27 C87 C88 F28 2.2(7) . . . . ?
F27 C87 C88 C89 -179.5(4) . . . . ?
F28 C88 C89 F29 -0.8(6) . . . . ?
F28 C88 C89 C90 178.2(4) . . . . ?
F29 C89 C90 F30 1.1(5) . . . . ?
F29 C89 C90 C85 179.3(3) . . . . ?
N2 C3 C4 C5 2.7(4) . . . . ?
N2 C3 C4 C55 -174.5(3) . . . . ?
N2 C13 C14 C15 -176.6(3) . . . . ?
N2 C13 C14 C61 9.3(5) . . . . ?
N3 C15 C27 C26 13.0(3) . . . . ?
N3 C15 C27 C28 137.0(3) . . . . ?
N3 C15 C27 C54 -103.8(3) . . . . ?
N3 C16 C23 C22 -178.6(3) . . . . ?
N3 C16 C23 C24 -0.5(4) . . . . ?
N3 C25 C26 C27 2.0(4) . . . . ?
N4 C16 C23 C22 1.6(4) . . . . ?
N4 C16 C23 C24 179.6(3) . . . . ?
N4 C17 C18 C19 178.2(3) . . . . ?
N4 C17 C22 C21 -178.4(3) . . . . ?
N4 C17 C22 C23 1.2(4) . . . . ?
N6 C30 C31 C32 1.9(3) . . . . ?
N6 C30 C31 C73 -178.8(3) . . . . ?
N6 C40 C41 C42 -168.3(3) . . . . ?
N6 C40 C41 C79 5.6(5) . . . . ?
N7 C42 C54 C27 -174.2(3) . . . . ?
N7 C42 C54 C53 1.4(3) . . . . ?
N7 C43 C50 C49 -179.2(3) . . . . ?
N7 C43 C50 C51 0.4(4) . . . . ?
N7 C52 C53 C54 0.2(3) . . . . ?
N8 C43 C50 C49 1.8(4) . . . . ?
N8 C43 C50 C51 -178.5(3) . . . . ?
N8 C44 C45 C46 178.5(3) . . . . ?
N8 C44 C49 C48 -177.6(3) . . . . ?
N8 C44 C49 C50 1.4(4) . . . . ?
C1 C2 C3 N2 -0.3(4) . . . . ?
C1 C2 C3 C4 168.4(5) . . . . ?
C1 C13 C14 C15 14.2(5) . . . . ?
C1 C13 C14 C61 -159.9(3) . . . . ?
C1 C28 C29 C30 108.8(3) . . . . ?
C1 C28 C40 N6 -103.6(3) . . . . ?
C1 C28 C40 C41 80.9(4) . . . . ?
C2 C1 C13 N2 -1.1(4) . . . . ?
C2 C1 C13 C14 170.0(3) . . . . ?
C2 C1 C28 C27 160.4(3) . . . . ?
C2 C1 C28 C29 -73.4(4) . . . . ?
C2 C1 C28 C40 39.8(5) . . . . ?
C2 C3 C4 C5 -165.9(5) . . . . ?
C2 C3 C4 C55 16.8(8) . . . . ?
C3 N2 C12 N1 -170.2(4) . . . . ?
C3 N2 C12 C5 5.9(4) . . . . ?
C3 N2 C13 C1 1.0(4) . . . . ?
C3 N2 C13 C14 -169.8(3) . . . . ?
C3 C4 C5 C6 170.1(6) . . . . ?
C3 C4 C5 C12 1.0(4) . . . . ?
C3 C4 C55 C56 -48.1(6) . . . . ?
C3 C4 C55 C60 132.2(4) . . . . ?
C4 C5 C6 C7 8.0(10) . . . . ?
C4 C5 C6 C11 -168.0(6) . . . . ?
C4 C5 C12 N1 172.7(3) . . . . ?
C4 C5 C12 N2 -4.3(4) . . . . ?
C4 C55 C56 F1 -3.4(6) . . . . ?
C4 C55 C56 C57 178.0(5) . . . . ?
C4 C55 C60 F5 0.9(6) . . . . ?
C4 C55 C60 C59 -177.6(5) . . . . ?
C5 C4 C55 C56 135.2(4) . . . . ?
C5 C4 C55 C60 -44.5(6) . . . . ?
C5 C6 C7 C8 -176.7(4) . . . . ?
C5 C6 C11 N1 -1.4(4) . . . . ?
C5 C6 C11 C10 177.2(3) . . . . ?
C6 C5 C12 N1 -1.3(4) . . . . ?
C6 C5 C12 N2 -178.2(3) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C7 C6 C11 N1 -178.1(3) . . . . ?
C7 C6 C11 C10 0.5(6) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 N1 178.5(3) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C11 N1 C12 N2 176.3(4) . . . . ?
C11 N1 C12 C5 0.5(4) . . . . ?
C11 C6 C7 C8 -1.2(6) . . . . ?
C12 N1 C11 C6 0.6(4) . . . . ?
C12 N1 C11 C10 -177.9(4) . . . . ?
C12 N2 C3 C2 167.4(3) . . . . ?
C12 N2 C3 C4 -5.4(4) . . . . ?
C12 N2 C13 C1 -160.6(4) . . . . ?
C12 N2 C13 C14 28.6(6) . . . . ?
C12 C5 C6 C7 177.5(4) . . . . ?
C12 C5 C6 C11 1.5(4) . . . . ?
C13 N2 C3 C2 -0.4(4) . . . . ?
C13 N2 C3 C4 -173.2(3) . . . . ?
C13 N2 C12 N1 -8.5(7) . . . . ?
C13 N2 C12 C5 167.6(4) . . . . ?
C13 C1 C2 C3 0.9(4) . . . . ?
C13 C1 C28 C27 -25.2(4) . . . . ?
C13 C1 C28 C29 101.1(3) . . . . ?
C13 C1 C28 C40 -145.7(3) . . . . ?
C13 C14 C15 N3 -168.9(3) . . . . ?
C13 C14 C15 C27 11.5(5) . . . . ?
C13 C14 C61 C62 -93.4(4) . . . . ?
C13 C14 C61 C66 94.1(4) . . . . ?
C14 C15 C27 C26 -167.3(3) . . . . ?
C14 C15 C27 C28 -43.3(4) . . . . ?
C14 C15 C27 C54 75.9(4) . . . . ?
C14 C61 C62 F6 5.6(4) . . . . ?
C14 C61 C62 C63 -172.2(3) . . . . ?
C14 C61 C66 F10 -5.2(4) . . . . ?
C14 C61 C66 C65 172.4(3) . . . . ?
C15 N3 C16 N4 -9.8(7) . . . . ?
C15 N3 C16 C23 170.4(4) . . . . ?
C15 N3 C25 C24 -173.6(3) . . . . ?
C15 N3 C25 C26 7.0(4) . . . . ?
C15 C14 C61 C62 93.0(4) . . . . ?
C15 C14 C61 C66 -79.6(4) . . . . ?
C15 C27 C28 C1 45.5(3) . . . . ?
C15 C27 C28 C29 -76.7(3) . . . . ?
C15 C27 C28 C40 166.9(2) . . . . ?
C15 C27 C54 C42 -155.7(3) . . . . ?
C15 C27 C54 C53 29.8(4) . . . . ?
C16 N3 C15 C14 -2.1(7) . . . . ?
C16 N3 C15 C27 177.6(4) . . . . ?
C16 N3 C25 C24 -0.3(4) . . . . ?
C16 N3 C25 C26 -179.7(3) . . . . ?
C16 N4 C17 C18 -179.4(4) . . . . ?
C16 N4 C17 C22 -0.2(4) . . . . ?
C16 C23 C24 C25 0.3(4) . . . . ?
C16 C23 C24 C67 179.7(3) . . . . ?
C17 N4 C16 N3 179.3(4) . . . . ?
C17 N4 C16 C23 -0.9(4) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C17 C22 C23 C16 -1.5(3) . . . . ?
C17 C22 C23 C24 -178.1(5) . . . . ?
C18 C17 C22 C21 0.9(5) . . . . ?
C18 C17 C22 C23 -179.6(3) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C20 C21 C22 C23 -179.6(4) . . . . ?
C21 C22 C23 C16 177.9(4) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C22 C17 C18 C19 -0.9(5) . . . . ?
C22 C23 C24 C25 176.8(5) . . . . ?
C22 C23 C24 C67 -3.8(8) . . . . ?
C23 C24 C25 N3 -0.1(4) . . . . ?
C23 C24 C25 C26 179.1(4) . . . . ?
C23 C24 C67 C68 -40.4(5) . . . . ?
C23 C24 C67 C72 139.2(4) . . . . ?
C24 C25 C26 C27 -177.1(4) . . . . ?
C24 C67 C68 F11 -2.6(5) . . . . ?
C24 C67 C68 C69 178.2(3) . . . . ?
C24 C67 C72 F15 -0.4(5) . . . . ?
C24 C67 C72 C71 -179.4(3) . . . . ?
C25 N3 C15 C14 167.8(3) . . . . ?
C25 N3 C15 C27 -12.5(3) . . . . ?
C25 N3 C16 N4 -179.7(4) . . . . ?
C25 N3 C16 C23 0.5(4) . . . . ?
C25 C24 C67 C68 138.8(3) . . . . ?
C25 C24 C67 C72 -41.6(5) . . . . ?
C25 C26 C27 C15 -9.2(3) . . . . ?
C25 C26 C27 C28 -131.6(3) . . . . ?
C25 C26 C27 C54 107.1(3) . . . . ?
C26 C27 C28 C1 162.6(3) . . . . ?
C26 C27 C28 C29 40.4(4) . . . . ?
C26 C27 C28 C40 -76.0(3) . . . . ?
C26 C27 C54 C42 92.1(3) . . . . ?
C26 C27 C54 C53 -82.4(4) . . . . ?
C27 C28 C29 C30 -130.6(3) . . . . ?
C27 C28 C40 N6 138.1(3) . . . . ?
C27 C28 C40 C41 -37.5(4) . . . . ?
C28 C1 C2 C3 175.9(3) . . . . ?
C28 C1 C13 N2 -176.6(3) . . . . ?
C28 C1 C13 C14 -5.5(5) . . . . ?
C28 C27 C54 C42 -33.5(4) . . . . ?
C28 C27 C54 C53 152.0(3) . . . . ?
C28 C29 C30 N6 2.9(4) . . . . ?
C28 C29 C30 C31 179.5(4) . . . . ?
C28 C40 C41 C42 6.2(4) . . . . ?
C28 C40 C41 C79 -179.9(3) . . . . ?
C29 C28 C40 N6 13.7(3) . . . . ?
C29 C28 C40 C41 -161.8(3) . . . . ?
C29 C30 C31 C32 -174.9(4) . . . . ?
C29 C30 C31 C73 4.5(7) . . . . ?
C30 N6 C39 N5 -175.0(4) . . . . ?
C30 N6 C39 C32 3.5(3) . . . . ?
C30 N6 C40 C28 -12.8(3) . . . . ?
C30 N6 C40 C41 162.5(3) . . . . ?
C30 C31 C32 C33 172.3(5) . . . . ?
C30 C31 C32 C39 0.2(4) . . . . ?
C30 C31 C73 C74 -50.5(5) . . . . ?
C30 C31 C73 C78 130.1(4) . . . . ?
C31 C32 C33 C34 4.5(8) . . . . ?
C31 C32 C33 C38 -172.6(5) . . . . ?
C31 C32 C39 N5 176.5(3) . . . . ?
C31 C32 C39 N6 -2.4(4) . . . . ?
C31 C73 C74 F16 -0.5(6) . . . . ?
C31 C73 C74 C75 -178.8(4) . . . . ?
C31 C73 C78 F20 -1.7(5) . . . . ?
C31 C73 C78 C77 -179.8(4) . . . . ?
C32 C31 C73 C74 128.7(4) . . . . ?
C32 C31 C73 C78 -50.7(5) . . . . ?
C32 C33 C34 C35 -174.7(4) . . . . ?
C32 C33 C38 N5 -0.4(4) . . . . ?
C32 C33 C38 C37 176.2(3) . . . . ?
C33 C32 C39 N5 0.9(4) . . . . ?
C33 C32 C39 N6 -177.9(3) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C34 C33 C38 N5 -178.0(3) . . . . ?
C34 C33 C38 C37 -1.4(5) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 N5 176.4(3) . . . . ?
C36 C37 C38 C33 0.2(5) . . . . ?
C38 N5 C39 N6 177.3(4) . . . . ?
C38 N5 C39 C32 -1.1(4) . . . . ?
C38 C33 C34 C35 2.0(5) . . . . ?
C39 N5 C38 C33 0.9(4) . . . . ?
C39 N5 C38 C37 -175.5(3) . . . . ?
C39 N6 C30 C29 174.4(3) . . . . ?
C39 N6 C30 C31 -3.4(3) . . . . ?
C39 N6 C40 C28 -174.6(3) . . . . ?
C39 N6 C40 C41 0.7(6) . . . . ?
C39 C32 C33 C34 176.9(4) . . . . ?
C39 C32 C33 C38 -0.2(3) . . . . ?
C40 N6 C30 C29 6.7(4) . . . . ?
C40 N6 C30 C31 -171.1(3) . . . . ?
C40 N6 C39 N5 -13.1(7) . . . . ?
C40 N6 C39 C32 165.4(4) . . . . ?
C40 C28 C29 C30 -10.1(3) . . . . ?
C40 C41 C42 N7 -170.6(3) . . . . ?
C40 C41 C42 C54 13.0(4) . . . . ?
C40 C41 C79 C80 -94.3(4) . . . . ?
C40 C41 C79 C84 86.0(4) . . . . ?
C41 C42 C54 C27 2.8(5) . . . . ?
C41 C42 C54 C53 178.4(3) . . . . ?
C41 C79 C80 F21 -0.1(6) . . . . ?
C41 C79 C80 C81 179.1(4) . . . . ?
C41 C79 C84 F25 2.5(5) . . . . ?
C41 C79 C84 C83 -179.5(3) . . . . ?
C42 N7 C43 N8 -3.3(7) . . . . ?
C42 N7 C43 C50 178.0(4) . . . . ?
C42 N7 C52 C51 -179.3(3) . . . . ?
C42 N7 C52 C53 0.7(3) . . . . ?
C42 C41 C79 C80 79.2(4) . . . . ?
C42 C41 C79 C84 -100.5(4) . . . . ?
C43 N7 C42 C41 4.1(6) . . . . ?
C43 N7 C42 C54 -179.0(4) . . . . ?
C43 N7 C52 C51 -0.8(3) . . . . ?
C43 N7 C52 C53 179.2(3) . . . . ?
C43 N8 C44 C45 179.9(3) . . . . ?
C43 N8 C44 C49 -0.3(4) . . . . ?
C43 C50 C51 C52 -0.9(4) . . . . ?
C43 C50 C51 C85 178.2(3) . . . . ?
C44 N8 C43 N7 -179.6(3) . . . . ?
C44 N8 C43 C50 -1.0(4) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C44 C49 C50 C43 -1.7(3) . . . . ?
C44 C49 C50 C51 179.0(5) . . . . ?
C45 C44 C49 C48 2.2(5) . . . . ?
C45 C44 C49 C50 -178.8(3) . . . . ?
C45 C46 C47 C48 1.8(6) . . . . ?
C46 C47 C48 C49 -0.9(6) . . . . ?
C47 C48 C49 C44 -1.0(5) . . . . ?
C47 C48 C49 C50 -179.6(4) . . . . ?
C48 C49 C50 C43 177.0(4) . . . . ?
C48 C49 C50 C51 -2.3(9) . . . . ?
C49 C44 C45 C46 -1.3(5) . . . . ?
C49 C50 C51 C52 178.4(5) . . . . ?
C49 C50 C51 C85 -2.5(8) . . . . ?
C50 C51 C52 N7 1.1(4) . . . . ?
C50 C51 C52 C53 -179.0(4) . . . . ?
C50 C51 C85 C86 -35.7(5) . . . . ?
C50 C51 C85 C90 144.6(4) . . . . ?
C51 C52 C53 C54 -179.8(4) . . . . ?
C51 C85 C86 F26 -3.5(5) . . . . ?
C51 C85 C86 C87 177.2(4) . . . . ?
C51 C85 C90 F30 -0.9(5) . . . . ?
C51 C85 C90 C89 -179.0(3) . . . . ?
C52 N7 C42 C41 -178.2(3) . . . . ?
C52 N7 C42 C54 -1.3(3) . . . . ?
C52 N7 C43 N8 179.0(4) . . . . ?
C52 N7 C43 C50 0.3(3) . . . . ?
C52 C51 C85 C86 143.2(4) . . . . ?
C52 C51 C85 C90 -36.5(5) . . . . ?
C52 C53 C54 C27 174.1(3) . . . . ?
C52 C53 C54 C42 -0.9(3) . . . . ?
C54 C27 C28 C1 -74.7(3) . . . . ?
C54 C27 C28 C29 163.0(2) . . . . ?
C54 C27 C28 C40 46.7(3) . . . . ?
C55 C4 C5 C6 -12.8(9) . . . . ?
C55 C4 C5 C12 178.1(4) . . . . ?
C55 C56 C57 F2 179.6(5) . . . . ?
C55 C56 C57 C58 0.2(9) . . . . ?
C56 C55 C60 F5 -178.8(4) . . . . ?
C56 C55 C60 C59 2.7(7) . . . . ?
C56 C57 C58 F3 -179.2(6) . . . . ?
C56 C57 C58 C59 1.6(10) . . . . ?
C57 C58 C59 F4 178.1(6) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C58 C59 C60 F5 -179.5(5) . . . . ?
C58 C59 C60 C55 -1.0(9) . . . . ?
C60 C55 C56 F1 176.4(4) . . . . ?
C60 C55 C56 C57 -2.3(7) . . . . ?
C61 C14 C15 N3 5.3(6) . . . . ?
C61 C14 C15 C27 -174.3(3) . . . . ?
C61 C62 C63 F7 179.9(3) . . . . ?
C61 C62 C63 C64 -0.5(5) . . . . ?
C62 C61 C66 F10 -178.0(3) . . . . ?
C62 C61 C66 C65 -0.4(4) . . . . ?
C62 C63 C64 F8 -178.7(3) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C64 C65 F9 179.3(3) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 F10 177.7(3) . . . . ?
C64 C65 C66 C61 0.0(5) . . . . ?
C66 C61 C62 F6 178.4(3) . . . . ?
C66 C61 C62 C63 0.6(4) . . . . ?
C67 C24 C25 N3 -179.4(3) . . . . ?
C67 C24 C25 C26 -0.2(7) . . . . ?
C67 C68 C69 F12 -179.1(3) . . . . ?
C67 C68 C69 C70 1.8(6) . . . . ?
C68 C67 C72 F15 179.2(3) . . . . ?
C68 C67 C72 C71 0.3(5) . . . . ?
C68 C69 C70 F13 178.9(3) . . . . ?
C68 C69 C70 C71 -0.9(6) . . . . ?
C69 C70 C71 F14 -179.6(3) . . . . ?
C69 C70 C71 C72 -0.3(6) . . . . ?
C70 C71 C72 F15 -178.4(3) . . . . ?
C70 C71 C72 C67 0.6(6) . . . . ?
C72 C67 C68 F11 177.7(3) . . . . ?
C72 C67 C68 C69 -1.5(5) . . . . ?
C73 C31 C32 C33 -7.0(8) . . . . ?
C73 C31 C32 C39 -179.1(3) . . . . ?
C73 C74 C75 F17 179.4(4) . . . . ?
C73 C74 C75 C76 -0.7(8) . . . . ?
C74 C73 C78 F20 178.8(3) . . . . ?
C74 C73 C78 C77 0.7(6) . . . . ?
C74 C75 C76 F18 -179.6(5) . . . . ?
C74 C75 C76 C77 -0.7(8) . . . . ?
C75 C76 C77 F19 -179.1(4) . . . . ?
C75 C76 C77 C78 2.1(7) . . . . ?
C76 C77 C78 F20 179.7(4) . . . . ?
C76 C77 C78 C73 -2.1(6) . . . . ?
C78 C73 C74 F16 179.0(4) . . . . ?
C78 C73 C74 C75 0.7(6) . . . . ?
C79 C41 C42 N7 15.3(5) . . . . ?
C79 C41 C42 C54 -161.1(3) . . . . ?
C79 C80 C81 F22 -177.4(4) . . . . ?
C79 C80 C81 C82 0.4(8) . . . . ?
C80 C79 C84 F25 -177.1(3) . . . . ?
C80 C79 C84 C83 0.8(5) . . . . ?
C80 C81 C82 F23 180.0(4) . . . . ?
C80 C81 C82 C83 0.9(8) . . . . ?
C81 C82 C83 F24 177.4(4) . . . . ?
C81 C82 C83 C84 -1.4(7) . . . . ?
C82 C83 C84 F25 178.4(4) . . . . ?
C82 C83 C84 C79 0.4(6) . . . . ?
C84 C79 C80 F21 179.6(4) . . . . ?
C84 C79 C80 C81 -1.2(6) . . . . ?
C85 C51 C52 N7 -178.1(3) . . . . ?
C85 C51 C52 C53 1.9(7) . . . . ?
C85 C86 C87 F27 -178.8(4) . . . . ?
C85 C86 C87 C88 3.3(6) . . . . ?
C86 C85 C90 F30 179.4(3) . . . . ?
C86 C85 C90 C89 1.3(5) . . . . ?
C86 C87 C88 F28 -179.9(4) . . . . ?
C86 C87 C88 C89 -1.6(7) . . . . ?
C87 C88 C89 F29 -179.2(4) . . . . ?
C87 C88 C89 C90 -0.1(6) . . . . ?
C88 C89 C90 F30 -177.9(3) . . . . ?
C88 C89 C90 C85 0.3(6) . . . . ?
C90 C85 C86 F26 176.3(3) . . . . ?
C90 C85 C86 C87 -3.1(6) . . . . ?
C91 C92 C93 C94 178.1(11) . . . . ?
C92 C93 C94 C95 -179.0(12) . . . . ?
C93 C94 C95 C96 179.7(12) . . . . ?
C291 C292 C293 C294 -180(3) . . . . ?
C292 C293 C294 C295 179(3) . . . . ?
C293 C294 C295 C296 -179(3) . . . . ?
C97 C98 C99 C100 -175(2) . . . . ?
C98 C99 C100 C101 178(2) . . . . ?
C99 C100 C101 C102 -169(2) . . . . ?
C109 C110 C111 C112 172(3) . . . . ?
C110 C111 C112 C113 -179(3) . . . . ?
C111 C112 C113 C114 125(3) . . . . ?
C297 C298 C299 C300 153(3) . . . . ?
C298 C299 C300 C301 -88(4) . . . . ?
C299 C300 C301 C302 173(3) . . . . ?
C103 C104 C105 C106 -173(2) . . . . ?
C104 C105 C106 C107 166(3) . . . . ?
C105 C106 C107 C108 14(5) . . . . ?
C115 C116 C117 C118 -78(4) . . . . ?
C116 C117 C118 C119 -150(3) . . . . ?
C117 C118 C119 C120 125(4) . . . . ?
C303 C304 C305 C306 -174(4) . . . . ?
C304 C305 C306 C307 175(4) . . . . ?
C305 C306 C307 C308 93(5) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.891
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
