# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ljw014
_database_code_depnum_ccdc_archive 'CCDC 2158047'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 F N3 O4'
_chemical_formula_sum            'C30 H24 F N3 O4'
_chemical_formula_weight         509.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3838(3)
_cell_length_b                   37.4871(10)
_cell_length_c                   6.6582(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2591.76(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      4.42
_cell_measurement_theta_max      80.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15409
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.418
_diffrn_reflns_theta_max         80.727
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5304
_reflns_number_gt                5013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.914
_reflns_Friedel_fraction_full    0.969

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+0.5947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2008 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5304
_refine_ls_number_parameters     348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.0119(2) 0.54395(7) -0.0626(5) 0.0862(9) Uani 1 1 d . . . . .
O1 O 0.34872(16) 0.63355(4) 0.5170(2) 0.0291(3) Uani 1 1 d . . . . .
O2 O 0.49401(18) 0.62858(5) 0.7659(3) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.7993(3) 0.66548(6) 0.6153(4) 0.0552(6) Uani 1 1 d . . . . .
O4 O 0.5987(3) 0.70605(5) 0.1292(3) 0.0512(6) Uani 1 1 d . . . . .
N1 N 0.44918(17) 0.60562(5) 0.2566(3) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.66189(18) 0.61637(5) 0.4120(3) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.65456(19) 0.65327(5) 0.3711(3) 0.0271(4) Uani 1 1 d D . . . .
H3N H 0.623(3) 0.6604(8) 0.250(4) 0.031(7) Uiso 1 1 d D . . . .
C1 C 0.5335(2) 0.60125(5) 0.4320(3) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.4639(2) 0.62230(6) 0.5982(3) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.3503(2) 0.62273(5) 0.3162(3) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.2360(2) 0.63278(6) 0.1995(4) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.1415(2) 0.65478(6) 0.2800(4) 0.0363(5) Uani 1 1 d . . . . .
H5 H 0.149517 0.663572 0.413202 0.044 Uiso 1 1 calc R U . . .
C6 C 0.0349(3) 0.66383(8) 0.1634(5) 0.0462(7) Uani 1 1 d . . . . .
H6 H -0.029857 0.678895 0.217906 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0223(3) 0.65117(9) -0.0298(5) 0.0492(7) Uani 1 1 d . . . . .
H7 H -0.050303 0.657663 -0.108594 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1158(3) 0.62899(9) -0.1082(4) 0.0484(7) Uani 1 1 d . . . . .
H8 H 0.106541 0.620079 -0.241017 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2230(2) 0.61952(8) 0.0040(4) 0.0372(5) Uani 1 1 d . . . . .
H9 H 0.286812 0.604226 -0.051170 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5468(2) 0.56174(6) 0.4899(4) 0.0309(5) Uani 1 1 d . . . . .
H11A H 0.592385 0.549124 0.380313 0.037 Uiso 1 1 calc R U . . .
H11B H 0.600957 0.560038 0.611834 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4212(2) 0.54290(5) 0.5293(4) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.3475(3) 0.52976(6) 0.3707(4) 0.0353(5) Uani 1 1 d . . . . .
H13 H 0.374865 0.533459 0.236141 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2340(3) 0.51126(7) 0.4089(5) 0.0417(6) Uani 1 1 d . . . . .
H14 H 0.184113 0.502467 0.300005 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1934(3) 0.50558(7) 0.6026(6) 0.0473(7) Uani 1 1 d . . . . .
H15 H 0.116033 0.492793 0.627513 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2653(3) 0.51850(8) 0.7605(5) 0.0495(7) Uani 1 1 d . . . . .
H16 H 0.237104 0.514744 0.894603 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3790(3) 0.53702(7) 0.7246(4) 0.0371(5) Uani 1 1 d . . . . .
H17 H 0.428300 0.545720 0.834398 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7511(2) 0.59814(5) 0.2808(3) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.8665(2) 0.58696(6) 0.3638(4) 0.0341(5) Uani 1 1 d . . . . .
H22 H 0.884517 0.591716 0.501100 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9559(3) 0.56885(7) 0.2474(6) 0.0450(7) Uani 1 1 d . . . . .
H23 H 1.035815 0.561289 0.302369 0.054 Uiso 1 1 calc R U . . .
C24 C 0.9256(3) 0.56224(9) 0.0520(6) 0.0530(8) Uani 1 1 d . . . . .
C25 C 0.8143(3) 0.57337(11) -0.0354(5) 0.0560(8) Uani 1 1 d . . . . .
H25 H 0.797863 0.568554 -0.173131 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7252(3) 0.59185(8) 0.0797(4) 0.0425(6) Uani 1 1 d . . . . .
H26 H 0.647263 0.600115 0.021264 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7343(2) 0.67551(6) 0.4749(4) 0.0321(5) Uani 1 1 d . . . . .
C32 C 0.7376(2) 0.71391(6) 0.4068(4) 0.0323(5) Uani 1 1 d . . . . .
C33 C 0.8160(3) 0.73644(7) 0.5188(5) 0.0453(6) Uani 1 1 d . . . . .
H33 H 0.861982 0.726935 0.629961 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8292(3) 0.77234(8) 0.4734(6) 0.0538(8) Uani 1 1 d . . . . .
H34 H 0.882935 0.787264 0.552544 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7631(4) 0.78592(7) 0.3122(5) 0.0506(7) Uani 1 1 d . . . . .
H35 H 0.770482 0.810573 0.281139 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6865(3) 0.76448(7) 0.1947(5) 0.0456(7) Uani 1 1 d . . . . .
H36 H 0.642638 0.774225 0.082112 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6733(3) 0.72835(6) 0.2413(4) 0.0360(5) Uani 1 1 d . . . . .
C38 C 0.5460(6) 0.71855(10) -0.0561(6) 0.0780(14) Uani 1 1 d . . . . .
H38A H 0.508642 0.698463 -0.130046 0.117 Uiso 1 1 calc R U . . .
H38B H 0.614378 0.729499 -0.136734 0.117 Uiso 1 1 calc R U . . .
H38C H 0.478936 0.736278 -0.028584 0.117 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C24 1.362(3) . ?
O1 C2 1.378(3) . ?
O1 C3 1.397(3) . ?
O2 C2 1.183(3) . ?
O3 C31 1.213(3) . ?
O4 C37 1.362(3) . ?
O4 C38 1.428(4) . ?
N1 C3 1.274(3) . ?
N1 C1 1.469(3) . ?
N2 N3 1.412(2) . ?
N2 C21 1.445(3) . ?
N2 C1 1.455(3) . ?
N3 C31 1.363(3) . ?
N3 H3N 0.91(2) . ?
C1 C11 1.537(3) . ?
C1 C2 1.539(3) . ?
C3 C4 1.467(3) . ?
C4 C5 1.389(4) . ?
C4 C9 1.400(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.506(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.389(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.384(3) . ?
C21 C26 1.386(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.360(6) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.510(3) . ?
C32 C33 1.390(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C2 O1 C3 106.03(17) . . ?
C37 O4 C38 119.3(2) . . ?
C3 N1 C1 106.78(18) . . ?
N3 N2 C21 112.41(17) . . ?
N3 N2 C1 110.48(16) . . ?
C21 N2 C1 117.30(17) . . ?
C31 N3 N2 117.94(18) . . ?
C31 N3 H3N 119.3(19) . . ?
N2 N3 H3N 118.6(19) . . ?
N2 C1 N1 115.45(17) . . ?
N2 C1 C11 108.42(17) . . ?
N1 C1 C11 111.14(18) . . ?
N2 C1 C2 107.23(17) . . ?
N1 C1 C2 103.57(17) . . ?
C11 C1 C2 110.88(18) . . ?
O2 C2 O1 122.6(2) . . ?
O2 C2 C1 131.0(2) . . ?
O1 C2 C1 106.40(17) . . ?
N1 C3 O1 116.99(19) . . ?
N1 C3 C4 128.0(2) . . ?
O1 C3 C4 115.00(19) . . ?
C5 C4 C9 120.1(2) . . ?
C5 C4 C3 121.3(2) . . ?
C9 C4 C3 118.6(2) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
C12 C11 C1 114.70(18) . . ?
C12 C11 H11A 108.6 . . ?
C1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C17 C12 C13 118.7(2) . . ?
C17 C12 C11 120.7(2) . . ?
C13 C12 C11 120.6(2) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.5(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C22 C21 C26 120.1(2) . . ?
C22 C21 N2 117.2(2) . . ?
C26 C21 N2 122.7(2) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 117.9(3) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 123.4(3) . . ?
C25 C24 F1 118.3(3) . . ?
C23 C24 F1 118.4(3) . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 119.3(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
O3 C31 N3 122.6(2) . . ?
O3 C31 C32 121.0(2) . . ?
N3 C31 C32 116.4(2) . . ?
C33 C32 C37 117.9(2) . . ?
C33 C32 C31 115.6(2) . . ?
C37 C32 C31 126.5(2) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
O4 C37 C36 122.0(3) . . ?
O4 C37 C32 117.8(2) . . ?
C36 C37 C32 120.3(3) . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C21 N2 N3 C31 -91.9(3) . . . . ?
C1 N2 N3 C31 134.9(2) . . . . ?
N3 N2 C1 N1 58.2(2) . . . . ?
C21 N2 C1 N1 -72.4(2) . . . . ?
N3 N2 C1 C11 -176.36(19) . . . . ?
C21 N2 C1 C11 53.0(2) . . . . ?
N3 N2 C1 C2 -56.6(2) . . . . ?
C21 N2 C1 C2 172.82(17) . . . . ?
C3 N1 C1 N2 -121.14(19) . . . . ?
C3 N1 C1 C11 114.86(19) . . . . ?
C3 N1 C1 C2 -4.2(2) . . . . ?
C3 O1 C2 O2 177.2(2) . . . . ?
C3 O1 C2 C1 -3.6(2) . . . . ?
N2 C1 C2 O2 -53.6(3) . . . . ?
N1 C1 C2 O2 -176.1(2) . . . . ?
C11 C1 C2 O2 64.6(3) . . . . ?
N2 C1 C2 O1 127.39(18) . . . . ?
N1 C1 C2 O1 4.9(2) . . . . ?
C11 C1 C2 O1 -114.4(2) . . . . ?
C1 N1 C3 O1 2.3(2) . . . . ?
C1 N1 C3 C4 -177.9(2) . . . . ?
C2 O1 C3 N1 1.0(2) . . . . ?
C2 O1 C3 C4 -178.86(18) . . . . ?
N1 C3 C4 C5 -173.1(2) . . . . ?
O1 C3 C4 C5 6.8(3) . . . . ?
N1 C3 C4 C9 7.4(3) . . . . ?
O1 C3 C4 C9 -172.78(19) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C4 -0.1(4) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
C3 C4 C9 C8 -179.7(2) . . . . ?
N2 C1 C11 C12 176.2(2) . . . . ?
N1 C1 C11 C12 -55.9(3) . . . . ?
C2 C1 C11 C12 58.8(3) . . . . ?
C1 C11 C12 C17 -100.8(3) . . . . ?
C1 C11 C12 C13 81.8(3) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 177.7(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C11 C12 C17 C16 -177.7(2) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
N3 N2 C21 C22 107.4(2) . . . . ?
C1 N2 C21 C22 -122.9(2) . . . . ?
N3 N2 C21 C26 -72.3(3) . . . . ?
C1 N2 C21 C26 57.4(3) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
N2 C21 C22 C23 179.1(2) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C22 C23 C24 F1 -178.9(3) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
F1 C24 C25 C26 179.6(3) . . . . ?
C22 C21 C26 C25 1.9(4) . . . . ?
N2 C21 C26 C25 -178.4(3) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
N2 N3 C31 O3 -8.8(4) . . . . ?
N2 N3 C31 C32 171.5(2) . . . . ?
O3 C31 C32 C33 -1.8(4) . . . . ?
N3 C31 C32 C33 177.8(3) . . . . ?
O3 C31 C32 C37 176.2(3) . . . . ?
N3 C31 C32 C37 -4.1(4) . . . . ?
C37 C32 C33 C34 1.4(5) . . . . ?
C31 C32 C33 C34 179.7(3) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C37 1.1(5) . . . . ?
C38 O4 C37 C36 8.5(5) . . . . ?
C38 O4 C37 C32 -171.4(4) . . . . ?
C35 C36 C37 O4 -179.9(3) . . . . ?
C35 C36 C37 C32 0.0(5) . . . . ?
C33 C32 C37 O4 178.6(3) . . . . ?
C31 C32 C37 O4 0.6(4) . . . . ?
C33 C32 C37 C36 -1.3(4) . . . . ?
C31 C32 C37 C36 -179.3(3) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_loy023
_database_code_depnum_ccdc_archive 'CCDC 2158159'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-03-13 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H56 N4 Nd O4, 3(C F3 O3 S), C4 H10 O, 3(C H4 O)'
_chemical_formula_sum            'C49 H78 F9 N4 Nd O17 S3'
_chemical_formula_weight         1406.57

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9119(5)
_cell_length_b                   20.9804(9)
_cell_length_c                   13.0380(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.8630(10)
_cell_angle_gamma                90
_cell_volume                     3134.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            183057
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14436
_reflns_number_gt                14154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.5935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6693 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14436
_refine_ls_number_parameters     787
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Nd Nd 0.44798(2) 0.46022(2) 0.48852(2) 0.01492(4) Uani 1 1 d . . . . .
O1 O 0.51934(19) 0.53846(10) 0.40342(17) 0.0174(4) Uani 1 1 d . . . . .
O2 O 0.30612(19) 0.48402(10) 0.31848(17) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.32874(19) 0.53561(10) 0.53492(17) 0.0182(4) Uani 1 1 d . . . . .
O4 O 0.5565(2) 0.51520(11) 0.64813(17) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.4688(2) 0.58774(13) 0.3365(2) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.2160(2) 0.51198(13) 0.1500(2) 0.0194(5) Uani 1 1 d D . . . .
H2N H 0.211(4) 0.5380(18) 0.094(3) 0.030(12) Uiso 1 1 d D . . . .
N3 N 0.3299(2) 0.58511(12) 0.6052(2) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.6172(2) 0.57615(13) 0.7941(2) 0.0212(5) Uani 1 1 d D . . . .
H4N H 0.598(3) 0.6035(15) 0.836(3) 0.022(9) Uiso 1 1 d D . . . .
C1 C 0.3909(3) 0.62799(15) 0.3839(2) 0.0196(6) Uani 1 1 d . . . . .
H1A H 0.318042 0.604154 0.379631 0.023 Uiso 1 1 calc R U . . .
H1B H 0.369649 0.667193 0.340707 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4464(3) 0.64690(15) 0.5001(2) 0.0209(6) Uani 1 1 d . . . . .
H2A H 0.507813 0.615740 0.533760 0.025 Uiso 1 1 calc R U . . .
H2B H 0.483378 0.689350 0.502653 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3543(3) 0.64885(18) 0.5614(3) 0.0222(7) Uani 1 1 d . . . . .
H3A H 0.380148 0.679160 0.621443 0.027 Uiso 1 1 calc R U . . .
H3B H 0.280705 0.665444 0.513596 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5650(3) 0.62493(16) 0.3045(3) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.535033 0.667218 0.273440 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6776(3) 0.63323(16) 0.3948(3) 0.0249(7) Uani 1 1 d . . . . .
H12A H 0.690043 0.678530 0.416172 0.030 Uiso 1 1 calc R U . . .
H12B H 0.675048 0.607592 0.457920 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7739(3) 0.6093(2) 0.3470(4) 0.0436(10) Uani 1 1 d . . . . .
H13A H 0.800397 0.643723 0.307089 0.052 Uiso 1 1 calc R U . . .
H13B H 0.841696 0.593394 0.403424 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7167(3) 0.5560(2) 0.2731(4) 0.0432(11) Uani 1 1 d . . . . .
H14A H 0.712249 0.516601 0.313624 0.052 Uiso 1 1 calc R U . . .
H14B H 0.760075 0.546842 0.219971 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5942(4) 0.5819(2) 0.2189(3) 0.0262(9) Uani 1 1 d . . . . .
H15 H 0.597254 0.608456 0.156030 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4948(3) 0.53344(17) 0.1849(3) 0.0238(7) Uani 1 1 d . . . . .
H16A H 0.467521 0.529729 0.106285 0.029 Uiso 1 1 calc R U . . .
H16B H 0.519440 0.490904 0.215777 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4001(3) 0.56158(15) 0.2299(2) 0.0174(6) Uani 1 1 d . . . . .
H17 H 0.363447 0.598210 0.183708 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3035(3) 0.51597(14) 0.2383(2) 0.0165(6) Uani 1 1 d . . . . .
C21 C 0.1219(2) 0.4674(2) 0.1442(2) 0.0202(7) Uani 1 1 d . . . . .
C22 C 0.1331(3) 0.40561(17) 0.1092(3) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.0434(3) 0.36302(18) 0.1069(3) 0.0338(8) Uani 1 1 d . . . . .
H23 H 0.048083 0.320850 0.081864 0.041 Uiso 1 1 calc R U . . .
C24 C -0.0525(3) 0.3807(2) 0.1402(3) 0.0356(9) Uani 1 1 d . . . . .
H24 H -0.113152 0.350869 0.138086 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0597(3) 0.44197(17) 0.1767(3) 0.0297(8) Uani 1 1 d . . . . .
H25 H -0.125262 0.453689 0.200802 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0264(3) 0.48670(17) 0.1789(3) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.2408(4) 0.3844(2) 0.0786(3) 0.0349(9) Uani 1 1 d . . . . .
H27A H 0.244296 0.337294 0.079942 0.042 Uiso 1 1 calc R U . . .
H27B H 0.310750 0.400509 0.132395 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2440(4) 0.4077(3) -0.0315(4) 0.0563(13) Uani 1 1 d . . . . .
H28A H 0.317660 0.394667 -0.045061 0.084 Uiso 1 1 calc R U . . .
H28B H 0.237924 0.454327 -0.034330 0.084 Uiso 1 1 calc R U . . .
H28C H 0.178530 0.389177 -0.085913 0.084 Uiso 1 1 calc R U . . .
C29 C 0.0154(3) 0.55411(19) 0.2158(3) 0.0304(8) Uani 1 1 d . . . . .
H29A H 0.094126 0.570839 0.251390 0.036 Uiso 1 1 calc R U . . .
H29B H -0.030326 0.553766 0.268792 0.036 Uiso 1 1 calc R U . . .
C30 C -0.0438(4) 0.5983(2) 0.1239(4) 0.0476(11) Uani 1 1 d . . . . .
H30A H -0.056805 0.640063 0.152361 0.071 Uiso 1 1 calc R U . . .
H30B H -0.118854 0.579984 0.084464 0.071 Uiso 1 1 calc R U . . .
H30C H 0.006259 0.603236 0.076010 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2118(3) 0.58804(16) 0.6317(2) 0.0205(6) Uani 1 1 d . . . . .
H31 H 0.203230 0.629783 0.665848 0.025 Uiso 1 1 calc R U . . .
C32 C 0.1074(3) 0.57649(18) 0.5354(3) 0.0271(7) Uani 1 1 d . . . . .
H32A H 0.133280 0.564070 0.472213 0.032 Uiso 1 1 calc R U . . .
H32B H 0.058157 0.615155 0.517932 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0404(3) 0.5219(2) 0.5705(3) 0.0341(8) Uani 1 1 d . . . . .
H33A H -0.016767 0.538626 0.606343 0.041 Uiso 1 1 calc R U . . .
H33B H -0.001398 0.495761 0.508572 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1350(3) 0.48247(18) 0.6482(3) 0.0305(8) Uani 1 1 d . . . . .
H34A H 0.101324 0.456320 0.695631 0.037 Uiso 1 1 calc R U . . .
H34B H 0.175906 0.454169 0.609413 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2174(3) 0.53321(17) 0.7113(3) 0.0232(7) Uani 1 1 d . . . . .
H35 H 0.187220 0.548487 0.771436 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3471(3) 0.51595(17) 0.7543(3) 0.0243(7) Uani 1 1 d . . . . .
H36A H 0.370469 0.514091 0.833202 0.029 Uiso 1 1 calc R U . . .
H36B H 0.363897 0.474304 0.726004 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4110(3) 0.56997(15) 0.7145(2) 0.0181(6) Uani 1 1 d . . . . .
H37 H 0.414509 0.607887 0.761734 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5350(3) 0.55217(14) 0.7137(2) 0.0170(6) Uani 1 1 d . . . . .
C41 C 0.7378(3) 0.55669(17) 0.8162(2) 0.0227(7) Uani 1 1 d . . . . .
C42 C 0.7704(3) 0.49773(18) 0.8639(3) 0.0257(7) Uani 1 1 d . . . . .
C43 C 0.8879(3) 0.48116(19) 0.8864(3) 0.0328(9) Uani 1 1 d . . . . .
H43 H 0.913431 0.441226 0.918779 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9677(3) 0.5221(2) 0.8621(3) 0.0369(9) Uani 1 1 d . . . . .
H44 H 1.047722 0.510329 0.878927 0.044 Uiso 1 1 calc R U . . .
C45 C 0.9326(3) 0.5795(2) 0.8139(3) 0.0361(9) Uani 1 1 d . . . . .
H45 H 0.988698 0.606914 0.797290 0.043 Uiso 1 1 calc R U . . .
C46 C 0.8158(3) 0.59864(18) 0.7888(3) 0.0302(8) Uani 1 1 d . . . . .
C47 C 0.6834(3) 0.4522(2) 0.8901(3) 0.0311(8) Uani 1 1 d . . . . .
H47A H 0.720110 0.409730 0.905803 0.037 Uiso 1 1 calc R U . . .
H47B H 0.615417 0.447915 0.826783 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6400(3) 0.4736(2) 0.9856(3) 0.0401(12) Uani 1 1 d . . . . .
H48A H 0.579351 0.444296 0.994487 0.060 Uiso 1 1 calc R U . . .
H48B H 0.607738 0.516797 0.972727 0.060 Uiso 1 1 calc R U . . .
H48C H 0.705358 0.473467 1.050435 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7730(4) 0.6604(2) 0.7313(4) 0.0513(12) Uani 1 1 d D . . . .
H49A H 0.774704 0.656217 0.656115 0.062 Uiso 0.273(9) 1 calc R U P A 1
H49B H 0.690633 0.666945 0.731287 0.062 Uiso 0.273(9) 1 calc R U P A 1
H49C H 0.701527 0.650873 0.673595 0.062 Uiso 0.727(9) 1 calc R U P A 2
H49D H 0.749879 0.689145 0.782282 0.062 Uiso 0.727(9) 1 calc R U P A 2
C50X C 0.841(2) 0.7178(10) 0.7774(18) 0.072(2) Uani 0.273(9) 1 d D . P A 1
H50A H 0.811395 0.754748 0.732082 0.108 Uiso 0.273(9) 1 calc R U P A 1
H50B H 0.923253 0.711075 0.781540 0.108 Uiso 0.273(9) 1 calc R U P A 1
H50C H 0.832308 0.725389 0.849091 0.108 Uiso 0.273(9) 1 calc R U P A 1
C50Y C 0.8534(8) 0.6958(4) 0.6840(7) 0.072(2) Uani 0.727(9) 1 d D . P A 2
H50D H 0.810178 0.729143 0.636634 0.108 Uiso 0.727(9) 1 calc R U P A 2
H50E H 0.888378 0.666473 0.643011 0.108 Uiso 0.727(9) 1 calc R U P A 2
H50F H 0.915047 0.715431 0.740831 0.108 Uiso 0.727(9) 1 calc R U P A 2
S1S S 0.52642(9) 0.31795(4) 0.34417(7) 0.02769(19) Uani 1 1 d . . . . .
S2S S 0.47433(10) 0.31289(4) 0.65712(7) 0.0330(2) Uani 1 1 d . . . . .
S3S S 0.28046(9) 0.65093(4) 0.96029(7) 0.02888(19) Uani 1 1 d . . . . .
F1S F 0.6748(3) 0.38583(15) 0.2749(3) 0.0581(8) Uani 1 1 d . . . . .
F2S F 0.6568(3) 0.28891(14) 0.2203(3) 0.0637(8) Uani 1 1 d . . . . .
F3S F 0.5230(3) 0.35702(14) 0.1520(2) 0.0534(7) Uani 1 1 d . . . . .
F4S F 0.4709(3) 0.34393(14) 0.8506(2) 0.0611(8) Uani 1 1 d . . . . .
F5S F 0.3773(3) 0.25812(12) 0.7911(2) 0.0645(9) Uani 1 1 d . . . . .
F6S F 0.3046(3) 0.34955(14) 0.7353(3) 0.0595(8) Uani 1 1 d . . . . .
F7S F 0.2559(4) 0.76949(13) 1.0089(3) 0.0795(11) Uani 1 1 d . . . . .
F8S F 0.0956(3) 0.71650(18) 0.9620(3) 0.0839(12) Uani 1 1 d . . . . .
F9S F 0.2138(3) 0.70025(16) 1.1164(2) 0.0677(9) Uani 1 1 d . . . . .
O1S O 0.4655(2) 0.37667(12) 0.3550(2) 0.0300(6) Uani 1 1 d . . . . .
O2S O 0.6220(3) 0.30410(13) 0.4366(2) 0.0399(7) Uani 1 1 d . . . . .
O3S O 0.4536(3) 0.26539(13) 0.2997(2) 0.0419(7) Uani 1 1 d . . . . .
O4S O 0.4922(2) 0.38013(12) 0.6381(2) 0.0300(5) Uani 1 1 d . . . . .
O5S O 0.5772(3) 0.27666(14) 0.7001(3) 0.0500(8) Uani 1 1 d . . . . .
O6S O 0.3878(3) 0.28332(14) 0.5711(3) 0.0448(9) Uani 1 1 d . . . . .
O7S O 0.2645(3) 0.66723(15) 0.8511(2) 0.0535(9) Uani 1 1 d . . . . .
O8S O 0.3989(3) 0.65560(16) 1.0276(2) 0.0430(7) Uani 1 1 d . . . . .
O9S O 0.2216(3) 0.59402(13) 0.9783(2) 0.0371(6) Uani 1 1 d . . . . .
C1S C 0.5994(5) 0.3384(2) 0.2422(4) 0.0399(12) Uani 1 1 d . . . . .
C2S C 0.4030(4) 0.31643(19) 0.7646(3) 0.0423(10) Uani 1 1 d . . . . .
C3S C 0.2087(5) 0.7135(2) 1.0148(4) 0.0493(12) Uani 1 1 d . . . . .
O10S O 0.6573(2) 0.42761(12) 0.5207(2) 0.0271(5) Uani 1 1 d D . . . .
H10O H 0.658(2) 0.3907(13) 0.500(2) 0.032(11) Uiso 1 1 d D . . . .
O11S O 0.2759(2) 0.39063(13) 0.4755(2) 0.0308(6) Uani 1 1 d D . . . .
H11O H 0.300(4) 0.3558(15) 0.497(4) 0.043(14) Uiso 1 1 d D . . . .
O12S O 0.5892(3) 0.65805(16) 0.9498(3) 0.0494(8) Uani 1 1 d D . . . .
H12O H 0.517(3) 0.6550(18) 0.949(4) 0.10(3) Uiso 1 1 d D . . . .
O13S O 0.9186(5) 0.2336(2) 0.5832(5) 0.1091(18) Uani 1 1 d . . . . .
C4S C 0.9206(8) 0.2694(4) 0.4158(8) 0.116(3) Uani 1 1 d . . . . .
H4SA H 0.916105 0.309031 0.375200 0.175 Uiso 1 1 calc R U . . .
H4SB H 0.848510 0.244953 0.388399 0.175 Uiso 1 1 calc R U . . .
H4SC H 0.987185 0.244086 0.408497 0.175 Uiso 1 1 calc R U . . .
C5S C 0.9350(11) 0.2837(5) 0.5235(9) 0.150(5) Uani 1 1 d . . . . .
H5S1 H 1.014885 0.300502 0.553938 0.180 Uiso 1 1 calc R U . . .
H5S2 H 0.879433 0.317849 0.528424 0.180 Uiso 1 1 calc R U . . .
C6S C 0.8806(14) 0.2537(7) 0.6776(9) 0.194(7) Uani 1 1 d . . . . .
H6SA H 0.859519 0.215569 0.712940 0.233 Uiso 1 1 calc R U . . .
H6SB H 0.810153 0.280773 0.653901 0.233 Uiso 1 1 calc R U . . .
C7S C 0.9749(14) 0.2906(6) 0.7573(9) 0.227(9) Uani 1 1 d . . . . .
H7SA H 1.049766 0.268436 0.768323 0.340 Uiso 1 1 calc R U . . .
H7SB H 0.954916 0.293524 0.825183 0.340 Uiso 1 1 calc R U . . .
H7SC H 0.981096 0.333510 0.729757 0.340 Uiso 1 1 calc R U . . .
C10X C 0.7616(8) 0.4382(6) 0.6101(8) 0.0393(17) Uani 0.507(10) 1 d D . P B 1
H10A H 0.831639 0.428747 0.587253 0.059 Uiso 0.507(10) 1 calc DR U P B 1
H10B H 0.758910 0.410253 0.669565 0.059 Uiso 0.507(10) 1 calc DR U P B 1
H10C H 0.763778 0.482800 0.633105 0.059 Uiso 0.507(10) 1 calc DR U P B 1
C10Y C 0.7599(7) 0.4626(7) 0.5649(9) 0.0393(17) Uani 0.493(10) 1 d D . P B 2
H10D H 0.811160 0.459981 0.517622 0.059 Uiso 0.493(10) 1 calc DR U P B 2
H10E H 0.800229 0.444959 0.634848 0.059 Uiso 0.493(10) 1 calc DR U P B 2
H10F H 0.739925 0.507303 0.572963 0.059 Uiso 0.493(10) 1 calc DR U P B 2
C11S C 0.1597(4) 0.3917(3) 0.4066(4) 0.0548(13) Uani 1 1 d . . . . .
H11B H 0.106130 0.373219 0.443712 0.082 Uiso 1 1 calc R U . . .
H11C H 0.156483 0.366890 0.342251 0.082 Uiso 1 1 calc R U . . .
H11D H 0.136775 0.435876 0.386753 0.082 Uiso 1 1 calc R U . . .
C12S C 0.6526(7) 0.7141(3) 0.9712(5) 0.077(2) Uani 1 1 d . . . . .
H12C H 0.607950 0.746004 0.998524 0.115 Uiso 1 1 calc DR U . . .
H12D H 0.667833 0.730013 0.905616 0.115 Uiso 1 1 calc DR U . . .
H12E H 0.726874 0.706065 1.024709 0.115 Uiso 1 1 calc DR U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd O1 2.272(2) . ?
Nd O3 2.314(2) . ?
Nd O4 2.421(2) . ?
Nd O2 2.444(2) . ?
Nd O11S 2.484(3) . ?
Nd O10S 2.508(2) . ?
Nd O4S 2.518(2) . ?
Nd O1S 2.519(2) . ?
O1 N1 1.381(3) . ?
O2 C18 1.236(4) . ?
O3 N3 1.382(3) . ?
O4 C38 1.232(4) . ?
N1 C1 1.507(4) . ?
N1 C17 1.510(4) . ?
N1 C11 1.535(4) . ?
N2 C18 1.328(4) . ?
N2 C21 1.445(4) . ?
N3 C3 1.513(4) . ?
N3 C37 1.520(4) . ?
N3 C31 1.540(4) . ?
N4 C38 1.322(4) . ?
N4 C41 1.445(4) . ?
C1 C2 1.529(4) . ?
C2 C3 1.524(5) . ?
C11 C12 1.534(5) . ?
C11 C15 1.548(5) . ?
C12 C13 1.532(5) . ?
C13 C14 1.512(6) . ?
C14 C15 1.536(6) . ?
C15 C16 1.531(5) . ?
C16 C17 1.526(4) . ?
C17 C18 1.523(4) . ?
C21 C22 1.393(5) . ?
C21 C26 1.395(4) . ?
C22 C23 1.387(5) . ?
C22 C27 1.511(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.385(5) . ?
C26 C29 1.511(5) . ?
C27 C28 1.528(7) . ?
C29 C30 1.526(6) . ?
C31 C32 1.527(4) . ?
C31 C35 1.538(5) . ?
C32 C33 1.536(5) . ?
C33 C34 1.535(5) . ?
C34 C35 1.527(5) . ?
C35 C36 1.537(5) . ?
C36 C37 1.532(4) . ?
C37 C38 1.526(4) . ?
C41 C42 1.391(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.394(5) . ?
C42 C47 1.515(5) . ?
C43 C44 1.380(6) . ?
C44 C45 1.371(6) . ?
C45 C46 1.397(5) . ?
C46 C49 1.515(6) . ?
C47 C48 1.539(5) . ?
C49 C50Y 1.474(8) . ?
C49 C50X 1.481(18) . ?
S1S O3S 1.425(3) . ?
S1S O2S 1.443(3) . ?
S1S O1S 1.456(3) . ?
S1S C1S 1.828(5) . ?
S2S O5S 1.421(3) . ?
S2S O6S 1.440(4) . ?
S2S O4S 1.458(3) . ?
S2S C2S 1.829(4) . ?
S3S O7S 1.425(3) . ?
S3S O9S 1.436(3) . ?
S3S O8S 1.446(3) . ?
S3S C3S 1.814(5) . ?
F1S C1S 1.330(6) . ?
F2S C1S 1.316(5) . ?
F3S C1S 1.334(6) . ?
F4S C2S 1.322(6) . ?
F5S C2S 1.329(5) . ?
F6S C2S 1.325(5) . ?
F7S C3S 1.314(6) . ?
F8S C3S 1.337(6) . ?
F9S C3S 1.338(6) . ?
O10S C10Y 1.408(10) . ?
O10S C10X 1.470(9) . ?
O11S C11S 1.430(5) . ?
O12S C12S 1.385(6) . ?
O13S C5S 1.354(9) . ?
O13S C6S 1.485(12) . ?
C4S C5S 1.399(13) . ?
C6S C7S 1.516(15) . ?

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
O1 Nd O3 88.40(8) . . ?
O1 Nd O4 83.82(8) . . ?
O3 Nd O4 70.82(8) . . ?
O1 Nd O2 70.59(8) . . ?
O3 Nd O2 77.05(8) . . ?
O4 Nd O2 139.18(7) . . ?
O1 Nd O11S 143.40(9) . . ?
O3 Nd O11S 82.29(9) . . ?
O4 Nd O11S 125.14(8) . . ?
O2 Nd O11S 72.84(8) . . ?
O1 Nd O10S 77.95(8) . . ?
O3 Nd O10S 142.75(8) . . ?
O4 Nd O10S 73.34(8) . . ?
O2 Nd O10S 128.08(8) . . ?
O11S Nd O10S 127.96(9) . . ?
O1 Nd O4S 146.42(9) . . ?
O3 Nd O4S 105.50(8) . . ?
O4 Nd O4S 72.71(8) . . ?
O2 Nd O4S 141.74(8) . . ?
O11S Nd O4S 69.81(9) . . ?
O10S Nd O4S 72.57(9) . . ?
O1 Nd O1S 93.01(8) . . ?
O3 Nd O1S 146.00(8) . . ?
O4 Nd O1S 143.12(8) . . ?
O2 Nd O1S 71.50(8) . . ?
O11S Nd O1S 76.49(9) . . ?
O10S Nd O1S 70.07(8) . . ?
O4S Nd O1S 91.80(9) . . ?
N1 O1 Nd 133.86(18) . . ?
C18 O2 Nd 136.9(2) . . ?
N3 O3 Nd 142.27(17) . . ?
C38 O4 Nd 137.1(2) . . ?
O1 N1 C1 111.8(2) . . ?
O1 N1 C17 110.0(2) . . ?
C1 N1 C17 110.0(2) . . ?
O1 N1 C11 108.9(2) . . ?
C1 N1 C11 114.6(2) . . ?
C17 N1 C11 101.1(2) . . ?
C18 N2 C21 120.0(3) . . ?
O3 N3 C3 112.5(2) . . ?
O3 N3 C37 110.7(2) . . ?
C3 N3 C37 113.6(2) . . ?
O3 N3 C31 109.5(2) . . ?
C3 N3 C31 109.3(2) . . ?
C37 N3 C31 100.5(2) . . ?
C38 N4 C41 122.1(3) . . ?
N1 C1 C2 113.8(3) . . ?
C3 C2 C1 110.4(3) . . ?
N3 C3 C2 114.5(3) . . ?
C12 C11 N1 114.2(3) . . ?
C12 C11 C15 107.4(3) . . ?
N1 C11 C15 103.3(3) . . ?
C13 C12 C11 104.2(3) . . ?
C14 C13 C12 104.1(3) . . ?
C13 C14 C15 103.8(4) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C11 106.7(3) . . ?
C14 C15 C11 104.3(3) . . ?
C17 C16 C15 103.1(3) . . ?
N1 C17 C18 113.1(2) . . ?
N1 C17 C16 102.9(2) . . ?
C18 C17 C16 115.9(3) . . ?
O2 C18 N2 122.1(3) . . ?
O2 C18 C17 123.9(3) . . ?
N2 C18 C17 114.0(3) . . ?
C22 C21 C26 122.4(3) . . ?
C22 C21 N2 118.5(3) . . ?
C26 C21 N2 119.0(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C27 120.6(3) . . ?
C21 C22 C27 121.6(3) . . ?
C24 C23 C22 121.3(4) . . ?
C23 C24 C25 119.5(3) . . ?
C24 C25 C26 121.5(3) . . ?
C25 C26 C21 117.5(3) . . ?
C25 C26 C29 120.8(3) . . ?
C21 C26 C29 121.6(3) . . ?
C22 C27 C28 113.3(3) . . ?
C26 C29 C30 112.4(3) . . ?
C32 C31 C35 108.2(3) . . ?
C32 C31 N3 113.4(2) . . ?
C35 C31 N3 104.4(2) . . ?
C31 C32 C33 104.2(3) . . ?
C34 C33 C32 104.6(3) . . ?
C35 C34 C33 103.2(3) . . ?
C34 C35 C36 117.8(3) . . ?
C34 C35 C31 104.8(3) . . ?
C36 C35 C31 106.0(3) . . ?
C37 C36 C35 104.2(3) . . ?
N3 C37 C38 114.4(2) . . ?
N3 C37 C36 103.0(2) . . ?
C38 C37 C36 113.1(3) . . ?
O4 C38 N4 122.7(3) . . ?
O4 C38 C37 123.0(3) . . ?
N4 C38 C37 114.2(3) . . ?
C42 C41 C46 123.4(3) . . ?
C42 C41 N4 118.8(3) . . ?
C46 C41 N4 117.8(3) . . ?
C41 C42 C43 117.2(3) . . ?
C41 C42 C47 122.4(3) . . ?
C43 C42 C47 120.3(3) . . ?
C44 C43 C42 120.8(4) . . ?
C45 C44 C43 120.6(3) . . ?
C44 C45 C46 121.3(4) . . ?
C41 C46 C45 116.7(4) . . ?
C41 C46 C49 120.5(3) . . ?
C45 C46 C49 122.7(4) . . ?
C42 C47 C48 113.6(3) . . ?
C50Y C49 C46 117.9(5) . . ?
C50X C49 C46 114.9(10) . . ?
O3S S1S O2S 115.97(18) . . ?
O3S S1S O1S 115.47(18) . . ?
O2S S1S O1S 112.94(16) . . ?
O3S S1S C1S 104.1(2) . . ?
O2S S1S C1S 103.4(2) . . ?
O1S S1S C1S 102.8(2) . . ?
O5S S2S O6S 115.7(2) . . ?
O5S S2S O4S 115.74(19) . . ?
O6S S2S O4S 113.02(17) . . ?
O5S S2S C2S 104.6(2) . . ?
O6S S2S C2S 103.3(2) . . ?
O4S S2S C2S 102.20(17) . . ?
O7S S3S O9S 115.13(18) . . ?
O7S S3S O8S 115.5(2) . . ?
O9S S3S O8S 113.34(18) . . ?
O7S S3S C3S 105.6(2) . . ?
O9S S3S C3S 103.5(2) . . ?
O8S S3S C3S 101.5(2) . . ?
S1S O1S Nd 142.51(16) . . ?
S2S O4S Nd 140.18(16) . . ?
F2S C1S F1S 108.4(4) . . ?
F2S C1S F3S 108.1(4) . . ?
F1S C1S F3S 107.6(4) . . ?
F2S C1S S1S 110.6(4) . . ?
F1S C1S S1S 110.8(3) . . ?
F3S C1S S1S 111.3(3) . . ?
F4S C2S F6S 107.7(3) . . ?
F4S C2S F5S 108.2(4) . . ?
F6S C2S F5S 108.0(4) . . ?
F4S C2S S2S 111.3(3) . . ?
F6S C2S S2S 111.1(3) . . ?
F5S C2S S2S 110.5(3) . . ?
F7S C3S F8S 108.4(4) . . ?
F7S C3S F9S 109.9(4) . . ?
F8S C3S F9S 106.7(5) . . ?
F7S C3S S3S 111.6(4) . . ?
F8S C3S S3S 110.4(3) . . ?
F9S C3S S3S 109.8(3) . . ?
C10Y O10S Nd 129.7(5) . . ?
C10X O10S Nd 132.6(4) . . ?
C11S O11S Nd 132.3(2) . . ?
C5S O13S C6S 112.3(8) . . ?
O13S C5S C4S 114.3(8) . . ?
O13S C6S C7S 112.1(11) . . ?

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
Nd O1 N1 C1 52.5(3) . . . . ?
Nd O1 N1 C17 -70.0(3) . . . . ?
Nd O1 N1 C11 -179.92(19) . . . . ?
Nd O3 N3 C3 90.8(3) . . . . ?
Nd O3 N3 C37 -37.4(4) . . . . ?
Nd O3 N3 C31 -147.3(2) . . . . ?
O1 N1 C1 C2 47.2(3) . . . . ?
C17 N1 C1 C2 169.7(2) . . . . ?
C11 N1 C1 C2 -77.2(3) . . . . ?
N1 C1 C2 C3 -144.9(3) . . . . ?
O3 N3 C3 C2 -39.6(4) . . . . ?
C37 N3 C3 C2 87.1(3) . . . . ?
C31 N3 C3 C2 -161.6(3) . . . . ?
C1 C2 C3 N3 84.9(3) . . . . ?
O1 N1 C11 C12 -38.9(3) . . . . ?
C1 N1 C11 C12 87.1(3) . . . . ?
C17 N1 C11 C12 -154.7(3) . . . . ?
O1 N1 C11 C15 77.4(3) . . . . ?
C1 N1 C11 C15 -156.6(3) . . . . ?
C17 N1 C11 C15 -38.4(3) . . . . ?
N1 C11 C12 C13 127.7(3) . . . . ?
C15 C11 C12 C13 13.8(4) . . . . ?
C11 C12 C13 C14 -33.9(4) . . . . ?
C12 C13 C14 C15 41.2(5) . . . . ?
C13 C14 C15 C16 -149.7(4) . . . . ?
C13 C14 C15 C11 -31.9(4) . . . . ?
C12 C11 C15 C16 135.9(3) . . . . ?
N1 C11 C15 C16 14.8(4) . . . . ?
C12 C11 C15 C14 11.0(4) . . . . ?
N1 C11 C15 C14 -110.1(3) . . . . ?
C14 C15 C16 C17 130.8(3) . . . . ?
C11 C15 C16 C17 14.3(4) . . . . ?
O1 N1 C17 C18 59.1(3) . . . . ?
C1 N1 C17 C18 -64.4(3) . . . . ?
C11 N1 C17 C18 174.1(2) . . . . ?
O1 N1 C17 C16 -66.6(3) . . . . ?
C1 N1 C17 C16 169.8(3) . . . . ?
C11 N1 C17 C16 48.3(3) . . . . ?
C15 C16 C17 N1 -38.8(3) . . . . ?
C15 C16 C17 C18 -162.8(3) . . . . ?
Nd O2 C18 N2 169.9(2) . . . . ?
Nd O2 C18 C17 -8.4(5) . . . . ?
C21 N2 C18 O2 -2.5(5) . . . . ?
C21 N2 C18 C17 176.0(3) . . . . ?
N1 C17 C18 O2 -26.7(4) . . . . ?
C16 C17 C18 O2 91.7(4) . . . . ?
N1 C17 C18 N2 154.9(3) . . . . ?
C16 C17 C18 N2 -86.7(3) . . . . ?
C18 N2 C21 C22 -88.6(4) . . . . ?
C18 N2 C21 C26 88.1(4) . . . . ?
C26 C21 C22 C23 1.7(5) . . . . ?
N2 C21 C22 C23 178.3(3) . . . . ?
C26 C21 C22 C27 -176.0(3) . . . . ?
N2 C21 C22 C27 0.6(5) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C27 C22 C23 C24 176.4(4) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C24 C25 C26 C29 178.1(3) . . . . ?
C22 C21 C26 C25 -0.6(5) . . . . ?
N2 C21 C26 C25 -177.2(3) . . . . ?
C22 C21 C26 C29 -179.6(3) . . . . ?
N2 C21 C26 C29 3.9(5) . . . . ?
C23 C22 C27 C28 104.7(5) . . . . ?
C21 C22 C27 C28 -77.6(5) . . . . ?
C25 C26 C29 C30 -91.4(4) . . . . ?
C21 C26 C29 C30 87.5(4) . . . . ?
O3 N3 C31 C32 -40.6(3) . . . . ?
C3 N3 C31 C32 83.1(3) . . . . ?
C37 N3 C31 C32 -157.2(3) . . . . ?
O3 N3 C31 C35 76.9(3) . . . . ?
C3 N3 C31 C35 -159.4(3) . . . . ?
C37 N3 C31 C35 -39.7(3) . . . . ?
C35 C31 C32 C33 10.5(3) . . . . ?
N3 C31 C32 C33 125.8(3) . . . . ?
C31 C32 C33 C34 -30.8(4) . . . . ?
C32 C33 C34 C35 39.6(4) . . . . ?
C33 C34 C35 C36 -149.9(3) . . . . ?
C33 C34 C35 C31 -32.4(3) . . . . ?
C32 C31 C35 C34 13.7(3) . . . . ?
N3 C31 C35 C34 -107.4(3) . . . . ?
C32 C31 C35 C36 139.0(3) . . . . ?
N3 C31 C35 C36 17.9(3) . . . . ?
C34 C35 C36 C37 127.7(3) . . . . ?
C31 C35 C36 C37 10.8(3) . . . . ?
O3 N3 C37 C38 54.1(3) . . . . ?
C3 N3 C37 C38 -73.5(3) . . . . ?
C31 N3 C37 C38 169.9(3) . . . . ?
O3 N3 C37 C36 -69.0(3) . . . . ?
C3 N3 C37 C36 163.4(3) . . . . ?
C31 N3 C37 C36 46.7(3) . . . . ?
C35 C36 C37 N3 -36.0(3) . . . . ?
C35 C36 C37 C38 -160.0(3) . . . . ?
Nd O4 C38 N4 -178.1(2) . . . . ?
Nd O4 C38 C37 7.0(5) . . . . ?
C41 N4 C38 O4 -5.2(5) . . . . ?
C41 N4 C38 C37 170.2(3) . . . . ?
N3 C37 C38 O4 -44.6(4) . . . . ?
C36 C37 C38 O4 72.9(4) . . . . ?
N3 C37 C38 N4 140.1(3) . . . . ?
C36 C37 C38 N4 -102.4(3) . . . . ?
C38 N4 C41 C42 -75.7(4) . . . . ?
C38 N4 C41 C46 104.7(4) . . . . ?
C46 C41 C42 C43 1.1(5) . . . . ?
N4 C41 C42 C43 -178.5(3) . . . . ?
C46 C41 C42 C47 -178.3(3) . . . . ?
N4 C41 C42 C47 2.1(5) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C47 C42 C43 C44 179.6(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C42 C41 C46 C45 -1.5(5) . . . . ?
N4 C41 C46 C45 178.1(3) . . . . ?
C42 C41 C46 C49 176.5(4) . . . . ?
N4 C41 C46 C49 -3.9(5) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C44 C45 C46 C49 -177.3(4) . . . . ?
C41 C42 C47 C48 -72.9(4) . . . . ?
C43 C42 C47 C48 107.7(4) . . . . ?
C41 C46 C49 C50Y -166.9(6) . . . . ?
C45 C46 C49 C50Y 10.9(8) . . . . ?
C41 C46 C49 C50X 131.9(11) . . . . ?
C45 C46 C49 C50X -50.3(12) . . . . ?
O3S S1S O1S Nd 125.9(3) . . . . ?
O2S S1S O1S Nd -10.8(3) . . . . ?
C1S S1S O1S Nd -121.5(3) . . . . ?
O5S S2S O4S Nd 121.8(3) . . . . ?
O6S S2S O4S Nd -14.9(3) . . . . ?
C2S S2S O4S Nd -125.3(3) . . . . ?
O3S S1S C1S F2S -57.4(4) . . . . ?
O2S S1S C1S F2S 64.2(4) . . . . ?
O1S S1S C1S F2S -178.2(4) . . . . ?
O3S S1S C1S F1S -177.6(3) . . . . ?
O2S S1S C1S F1S -56.0(4) . . . . ?
O1S S1S C1S F1S 61.7(4) . . . . ?
O3S S1S C1S F3S 62.7(4) . . . . ?
O2S S1S C1S F3S -175.7(3) . . . . ?
O1S S1S C1S F3S -58.0(4) . . . . ?
O5S S2S C2S F4S 59.8(3) . . . . ?
O6S S2S C2S F4S -178.8(3) . . . . ?
O4S S2S C2S F4S -61.2(3) . . . . ?
O5S S2S C2S F6S 179.7(3) . . . . ?
O6S S2S C2S F6S -58.8(3) . . . . ?
O4S S2S C2S F6S 58.7(3) . . . . ?
O5S S2S C2S F5S -60.4(4) . . . . ?
O6S S2S C2S F5S 61.1(4) . . . . ?
O4S S2S C2S F5S 178.6(3) . . . . ?
O7S S3S C3S F7S -61.3(4) . . . . ?
O9S S3S C3S F7S 177.3(3) . . . . ?
O8S S3S C3S F7S 59.6(4) . . . . ?
O7S S3S C3S F8S 59.3(4) . . . . ?
O9S S3S C3S F8S -62.1(4) . . . . ?
O8S S3S C3S F8S -179.8(4) . . . . ?
O7S S3S C3S F9S 176.6(4) . . . . ?
O9S S3S C3S F9S 55.2(4) . . . . ?
O8S S3S C3S F9S -62.5(4) . . . . ?
C6S O13S C5S C4S -153.6(11) . . . . ?
C5S O13S C6S C7S -66.5(15) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, Ether'
