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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2369554'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 F18 N6 O10 Tb'
_chemical_formula_weight         1237.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.889(2)
_cell_length_b                   18.2804(18)
_cell_length_c                   23.621(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9451.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    113
_cell_measurement_reflns_used    24482
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             4903
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91772
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10843
_reflns_number_gt                9570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0267P)²+16.8305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10843
_refine_ls_number_parameters     686
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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
Tb1 Tb -0.18679(2) 0.42496(2) -0.29086(2) 0.01363(4) Uani 1 1 d . . . . .
F8 F -0.40211(7) 0.34986(10) -0.34172(7) 0.0361(4) Uani 1 1 d . . . . .
F7 F -0.44724(6) 0.39471(9) -0.26835(7) 0.0329(3) Uani 1 1 d . . . . .
F14 F -0.15398(13) 0.63112(13) -0.43451(11) 0.0796(8) Uani 1 1 d . . . . .
F13 F -0.12088(12) 0.67579(10) -0.36020(10) 0.0717(7) Uani 1 1 d . . . . .
F16 F 0.05651(7) 0.42747(10) -0.35611(8) 0.0423(4) Uani 1 1 d . . . . .
F15 F -0.05827(11) 0.64184(12) -0.42472(13) 0.0922(10) Uani 1 1 d . . . . .
F5 F -0.03606(7) 0.24790(10) -0.20754(7) 0.0372(4) Uani 1 1 d . . . . .
F4 F -0.02635(7) 0.32743(9) -0.14114(7) 0.0350(4) Uani 1 1 d . . . . .
F17 F 0.00824(8) 0.32560(10) -0.35342(9) 0.0496(5) Uani 1 1 d . . . . .
F10 F -0.27271(14) 0.64990(13) -0.20620(12) 0.0920(10) Uani 1 1 d . . . . .
F6 F -0.07459(7) 0.22738(9) -0.12534(7) 0.0382(4) Uani 1 1 d . . . . .
F9 F -0.38330(7) 0.30614(9) -0.25921(8) 0.0418(4) Uani 1 1 d . . . . .
F2 F -0.30317(13) 0.41427(14) -0.10884(12) 0.0859(9) Uani 1 1 d . . . . .
F12 F -0.29861(17) 0.57483(12) -0.14572(9) 0.0898(10) Uani 1 1 d . . . . .
F11 F -0.36357(11) 0.62233(18) -0.19971(14) 0.1140(13) Uani 1 1 d . U . . .
F1 F -0.32587(11) 0.3116(2) -0.14201(11) 0.1017(11) Uani 1 1 d . . . . .
F18 F 0.01404(8) 0.38643(12) -0.43124(7) 0.0500(5) Uani 1 1 d . . . . .
F3 F -0.26801(9) 0.31795(14) -0.07120(9) 0.0700(7) Uani 1 1 d . . . . .
O7 O -0.20895(8) 0.40540(10) -0.39158(7) 0.0257(4) Uani 1 1 d . . . . .
H7A H -0.2258 0.3636 -0.3959 0.039 Uiso 1 1 d R U . . .
H7B H -0.2332 0.4387 -0.4032 0.039 Uiso 1 1 d R U . . .
O5 O -0.15696(7) 0.53090(9) -0.34762(7) 0.0221(3) Uani 1 1 d . . . . .
O4 O -0.11746(7) 0.35522(8) -0.22770(7) 0.0184(3) Uani 1 1 d . . . . .
O3 O -0.23558(7) 0.39406(10) -0.20286(7) 0.0242(4) Uani 1 1 d . . . . .
O1 O -0.24655(7) 0.52719(9) -0.25903(7) 0.0213(3) Uani 1 1 d . . . . .
O6 O -0.09193(7) 0.39728(9) -0.33544(7) 0.0190(3) Uani 1 1 d . . . . .
O2 O -0.29326(7) 0.40100(9) -0.30657(7) 0.0220(3) Uani 1 1 d . . . . .
N2 N -0.11730(8) 0.51283(10) -0.23494(8) 0.0191(4) Uani 1 1 d . . . . .
N1 N -0.03375(9) 0.55980(10) -0.19670(8) 0.0189(4) Uani 1 1 d . . . . .
N3 N -0.19448(8) 0.28940(10) -0.31063(9) 0.0202(4) Uani 1 1 d . . . . .
N4 N -0.16094(8) 0.17975(10) -0.33537(8) 0.0197(4) Uani 1 1 d . . . . .
C16 C -0.06408(10) 0.49790(12) -0.21159(9) 0.0194(4) Uani 1 1 d . . . . .
H16 H -0.0491 0.4508 -0.2060 0.023 Uiso 1 1 calc R U . . .
C13 C -0.05434(12) 0.50719(14) -0.37613(12) 0.0312(6) Uani 1 1 d . . . . .
H13 H -0.0195 0.5291 -0.3911 0.037 Uiso 1 1 calc R U . . .
C11 C -0.10787(15) 0.62543(16) -0.39684(14) 0.0418(7) Uani 1 1 d . . . . .
C17 C -0.07075(11) 0.61837(13) -0.21190(10) 0.0220(5) Uani 1 1 d . . . . .
H17 H -0.0622 0.6679 -0.2072 0.026 Uiso 1 1 calc R U . . .
C7 C -0.34027(10) 0.42137(13) -0.28068(10) 0.0200(4) Uani 1 1 d . . . . .
C4 C -0.12336(10) 0.31884(12) -0.18325(10) 0.0188(4) Uani 1 1 d . . . . .
C21 C -0.22385(10) 0.17870(13) -0.34216(11) 0.0232(5) Uani 1 1 d . . . . .
H21 H -0.2476 0.1398 -0.3547 0.028 Uiso 1 1 calc R U . . .
C23 C -0.06418(10) 0.11861(12) -0.31832(9) 0.0189(4) Uani 1 1 d . . . . .
H23 H -0.0551 0.1520 -0.2898 0.023 Uiso 1 1 calc R U . . .
C27 C -0.13346(11) 0.07274(12) -0.38991(10) 0.0209(5) Uani 1 1 d . . . . .
H27 H -0.1704 0.0763 -0.4092 0.025 Uiso 1 1 calc R U . . .
C10 C -0.30939(12) 0.59467(16) -0.19683(11) 0.0283(5) Uani 1 1 d . . . . .
C14 C -0.05195(10) 0.43393(13) -0.35982(10) 0.0216(5) Uani 1 1 d . . . . .
C9 C -0.29917(10) 0.53064(13) -0.23842(10) 0.0208(5) Uani 1 1 d . . . . .
C25 C -0.03651(10) 0.01199(12) -0.37366(10) 0.0203(4) Uani 1 1 d . . . . .
H25 H -0.0087 -0.0249 -0.3820 0.024 Uiso 1 1 calc R U . . .
C22 C -0.11886(10) 0.12299(12) -0.34817(10) 0.0193(4) Uani 1 1 d . . . . .
C3 C -0.17459(11) 0.31310(14) -0.14850(11) 0.0265(5) Uani 1 1 d . . . . .
H3 H -0.1740 0.2826 -0.1170 0.032 Uiso 1 1 calc R U . . .
C18 C -0.12153(11) 0.58880(12) -0.23475(10) 0.0213(5) Uani 1 1 d . . . . .
H18 H -0.1546 0.6154 -0.2484 0.026 Uiso 1 1 calc R U . . .
C26 C -0.09218(10) 0.01652(12) -0.40289(9) 0.0199(4) Uani 1 1 d . . . . .
C5 C -0.06497(11) 0.27936(13) -0.16404(10) 0.0231(5) Uani 1 1 d . . . . .
C19 C -0.14605(10) 0.24767(12) -0.31651(10) 0.0205(4) Uani 1 1 d . . . . .
H19 H -0.1064 0.2628 -0.3087 0.025 Uiso 1 1 calc R U . . .
C20 C -0.24352(11) 0.24615(13) -0.32673(11) 0.0251(5) Uani 1 1 d . . . . .
H20 H -0.2841 0.2612 -0.3269 0.030 Uiso 1 1 calc R U . . .
C8 C -0.34789(10) 0.48301(13) -0.24699(10) 0.0228(5) Uani 1 1 d . . . . .
H8 H -0.3855 0.4924 -0.2302 0.027 Uiso 1 1 calc R U . . .
C2 C -0.22686(11) 0.35355(14) -0.16144(10) 0.0250(5) Uani 1 1 d . . . . .
C6 C -0.39395(11) 0.36806(15) -0.28739(11) 0.0261(5) Uani 1 1 d . . . . .
C15 C 0.00718(11) 0.39249(15) -0.37521(11) 0.0297(5) Uani 1 1 d . . . . .
C12 C -0.10771(12) 0.54840(14) -0.37059(11) 0.0265(5) Uani 1 1 d . . . . .
C1 C -0.28116(13) 0.34900(19) -0.12000(13) 0.0414(7) Uani 1 1 d . . . . .
N6 N -0.06608(10) -0.08111(11) -0.47402(9) 0.0259(4) Uani 1 1 d . . . . .
O9 O -0.00878(9) -0.08504(11) -0.46576(9) 0.0396(5) Uani 1 1 d . . . . .
N5 N -0.16135(10) -0.04457(12) -0.47235(8) 0.0247(4) Uani 1 1 d . . . . .
C28 C -0.10637(11) -0.03512(13) -0.44812(10) 0.0222(5) Uani 1 1 d . . . . .
C29 C -0.09945(14) -0.13523(14) -0.51113(11) 0.0304(6) Uani 1 1 d . . . . .
C32 C -0.15726(13) -0.09068(15) -0.52517(11) 0.0299(6) Uani 1 1 d . . . . .
O8 O -0.21182(8) -0.01313(11) -0.45843(8) 0.0314(4) Uani 1 1 d . . . . .
C31 C -0.06018(15) -0.15641(17) -0.56128(12) 0.0419(7) Uani 1 1 d . . . . .
H31A H -0.0485 -0.1132 -0.5816 0.063 Uiso 1 1 calc R U . . .
H31B H -0.0829 -0.1882 -0.5858 0.063 Uiso 1 1 calc R U . . .
H31C H -0.0243 -0.1813 -0.5481 0.063 Uiso 1 1 calc R U . . .
C34 C -0.14842(15) -0.03689(17) -0.57420(11) 0.0396(7) Uani 1 1 d . . . . .
H34A H -0.1821 -0.0033 -0.5753 0.059 Uiso 1 1 calc R U . . .
H34B H -0.1465 -0.0634 -0.6092 0.059 Uiso 1 1 calc R U . . .
H34C H -0.1111 -0.0102 -0.5688 0.059 Uiso 1 1 calc R U . . .
C30 C -0.11179(19) -0.20220(16) -0.47384(13) 0.0508(9) Uani 1 1 d . . . . .
H30A H -0.0741 -0.2192 -0.4579 0.076 Uiso 1 1 calc R U . . .
H30B H -0.1297 -0.2403 -0.4964 0.076 Uiso 1 1 calc R U . . .
H30C H -0.1394 -0.1890 -0.4439 0.076 Uiso 1 1 calc R U . . .
C33 C -0.21547(15) -0.1344(2) -0.53264(14) 0.0489(8) Uani 1 1 d . . . . .
H33A H -0.2231 -0.1625 -0.4991 0.073 Uiso 1 1 calc R U . . .
H33B H -0.2111 -0.1667 -0.5644 0.073 Uiso 1 1 calc R U . . .
H33C H -0.2490 -0.1017 -0.5392 0.073 Uiso 1 1 calc R U . . .
C24 C -0.02364(10) 0.06341(12) -0.33213(10) 0.0188(4) Uani 1 1 d . . . . .
C36 C -0.38893(15) -0.1114(2) -0.52353(13) 0.0451(8) Uani 1 1 d . . . . .
H36A H -0.4306 -0.1223 -0.5346 0.054 Uiso 1 1 calc R U . . .
H36B H -0.3616 -0.1325 -0.5515 0.054 Uiso 1 1 calc R U . . .
C35 C -0.37976(17) -0.03078(19) -0.52046(14) 0.0503(8) Uani 1 1 d . . . . .
H35A H -0.3857 -0.0098 -0.5573 0.076 Uiso 1 1 calc R U . . .
H35B H -0.3390 -0.0205 -0.5077 0.076 Uiso 1 1 calc R U . . .
H35C H -0.4086 -0.0100 -0.4944 0.076 Uiso 1 1 calc R U . . .
O1C O -0.37665(14) -0.14130(14) -0.46968(9) 0.0642(8) Uani 1 1 d . . . . .
C37A C -0.4005(3) -0.2144(3) -0.4640(2) 0.040(2) Uani 0.565(13) 1 d . . P A 1
H37A H -0.4356 -0.2215 -0.4885 0.048 Uiso 0.565(13) 1 calc R U P A 1
H37B H -0.4126 -0.2241 -0.4252 0.048 Uiso 0.565(13) 1 calc R U P A 1
C38A C -0.3491(4) -0.2628(5) -0.4813(3) 0.060(2) Uani 0.579(11) 1 d . . P A 1
H38A H -0.3333 -0.2470 -0.5172 0.091 Uiso 0.579(11) 1 calc R U P A 1
H38B H -0.3634 -0.3123 -0.4844 0.091 Uiso 0.579(11) 1 calc R U P A 1
H38C H -0.3173 -0.2604 -0.4533 0.091 Uiso 0.579(11) 1 calc R U P A 1
C37B C -0.3552(4) -0.2252(6) -0.4753(4) 0.042(3) Uani 0.435(13) 1 d . . P A 2
H37C H -0.3319 -0.2325 -0.5098 0.050 Uiso 0.435(13) 1 calc R U P A 2
H37D H -0.3302 -0.2393 -0.4432 0.050 Uiso 0.435(13) 1 calc R U P A 2
C38B C -0.4120(4) -0.2684(5) -0.4766(4) 0.057(3) Uani 0.421(11) 1 d . . P A 2
H38D H -0.4375 -0.2514 -0.5070 0.085 Uiso 0.421(11) 1 calc R U P A 2
H38E H -0.4332 -0.2628 -0.4413 0.085 Uiso 0.421(11) 1 calc R U P A 2
H38F H -0.4023 -0.3190 -0.4824 0.085 Uiso 0.421(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.3824(15) . ?
Tb1 O2 2.4002(16) . ?
Tb1 O1 2.4019(16) . ?
Tb1 O3 2.4042(16) . ?
Tb1 O5 2.4443(16) . ?
Tb1 O7 2.4544(17) . ?
Tb1 O4 2.4806(15) . ?
Tb1 N3 2.5274(19) . ?
Tb1 N2 2.5764(19) . ?
F8 C6 1.338(3) . ?
F7 C6 1.342(3) . ?
F14 C11 1.350(4) . ?
F13 C11 1.295(4) . ?
F16 C15 1.333(3) . ?
F15 C11 1.305(3) . ?
F5 C5 1.337(3) . ?
F4 C5 1.334(3) . ?
F17 C15 1.327(3) . ?
F10 C10 1.309(4) . ?
F6 C5 1.335(3) . ?
F9 C6 1.334(3) . ?
F2 C1 1.314(4) . ?
F12 C10 1.283(3) . ?
F11 C10 1.291(3) . ?
F1 C1 1.302(4) . ?
F18 C15 1.337(3) . ?
F3 C1 1.317(3) . ?
O7 H7A 0.8550 . ?
O7 H7B 0.8529 . ?
O5 C12 1.249(3) . ?
O4 C4 1.250(3) . ?
O3 C2 1.242(3) . ?
O1 C9 1.252(3) . ?
O6 C14 1.244(3) . ?
O2 C7 1.254(3) . ?
N2 C16 1.318(3) . ?
N2 C18 1.392(3) . ?
N1 C16 1.358(3) . ?
N1 C17 1.390(3) . ?
N1 C24 1.430(3) 4_554 ?
N3 C19 1.313(3) . ?
N3 C20 1.386(3) . ?
N4 C19 1.359(3) . ?
N4 C21 1.386(3) . ?
N4 C22 1.420(3) . ?
C16 H16 0.9300 . ?
C13 C14 1.395(3) . ?
C13 C12 1.396(4) . ?
C13 H13 0.9300 . ?
C11 C12 1.539(4) . ?
C17 C18 1.349(3) . ?
C17 H17 0.9300 . ?
C7 C8 1.389(3) . ?
C7 C6 1.535(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.536(3) . ?
C21 C20 1.356(3) . ?
C21 H21 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C22 1.391(3) . ?
C23 H23 0.9300 . ?
C27 C22 1.385(3) . ?
C27 C26 1.402(3) . ?
C27 H27 0.9300 . ?
C10 C9 1.544(3) . ?
C14 C15 1.543(3) . ?
C9 C8 1.391(3) . ?
C25 C24 1.388(3) . ?
C25 C26 1.403(3) . ?
C25 H25 0.9300 . ?
C3 C2 1.396(3) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C26 C28 1.459(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C2 C1 1.542(3) . ?
N6 O9 1.271(3) . ?
N6 C28 1.363(3) . ?
N6 C29 1.510(3) . ?
N5 O8 1.288(3) . ?
N5 C28 1.344(3) . ?
N5 C32 1.508(3) . ?
C29 C31 1.514(4) . ?
C29 C30 1.532(4) . ?
C29 C32 1.541(4) . ?
C32 C33 1.514(4) . ?
C32 C34 1.532(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 N1 1.430(3) 4_544 ?
C36 O1C 1.410(4) . ?
C36 C35 1.490(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1C C37A 1.441(6) . ?
O1C C37B 1.610(11) . ?
C37A C38A 1.489(11) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C37B C38B 1.472(13) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O2 137.65(5) . . ?
O6 Tb1 O1 141.10(5) . . ?
O2 Tb1 O1 70.22(6) . . ?
O6 Tb1 O3 136.01(5) . . ?
O2 Tb1 O3 70.10(6) . . ?
O1 Tb1 O3 70.75(6) . . ?
O6 Tb1 O5 72.12(5) . . ?
O2 Tb1 O5 108.60(6) . . ?
O1 Tb1 O5 72.58(5) . . ?
O3 Tb1 O5 141.17(6) . . ?
O6 Tb1 O7 73.31(6) . . ?
O2 Tb1 O7 68.38(6) . . ?
O1 Tb1 O7 108.01(6) . . ?
O3 Tb1 O7 135.73(6) . . ?
O5 Tb1 O7 68.68(6) . . ?
O6 Tb1 O4 67.89(5) . . ?
O2 Tb1 O4 126.39(5) . . ?
O1 Tb1 O4 123.01(5) . . ?
O3 Tb1 O4 68.35(5) . . ?
O5 Tb1 O4 125.01(5) . . ?
O7 Tb1 O4 128.98(6) . . ?
O6 Tb1 N3 76.60(6) . . ?
O2 Tb1 N3 74.20(6) . . ?
O1 Tb1 N3 141.67(6) . . ?
O3 Tb1 N3 84.25(6) . . ?
O5 Tb1 N3 133.89(6) . . ?
O7 Tb1 N3 70.42(6) . . ?
O4 Tb1 N3 69.39(6) . . ?
O6 Tb1 N2 81.06(6) . . ?
O2 Tb1 N2 140.02(6) . . ?
O1 Tb1 N2 71.09(6) . . ?
O3 Tb1 N2 88.02(6) . . ?
O5 Tb1 N2 68.26(6) . . ?
O7 Tb1 N2 134.79(6) . . ?
O4 Tb1 N2 69.57(6) . . ?
N3 Tb1 N2 138.19(6) . . ?
Tb1 O7 H7A 109.4 . . ?
Tb1 O7 H7B 109.3 . . ?
H7A O7 H7B 109.3 . . ?
C12 O5 Tb1 132.22(16) . . ?
C4 O4 Tb1 135.68(14) . . ?
C2 O3 Tb1 138.85(15) . . ?
C9 O1 Tb1 131.45(15) . . ?
C14 O6 Tb1 134.72(15) . . ?
C7 O2 Tb1 131.86(15) . . ?
C16 N2 C18 105.31(19) . . ?
C16 N2 Tb1 127.41(15) . . ?
C18 N2 Tb1 125.76(14) . . ?
C16 N1 C17 106.86(18) . . ?
C16 N1 C24 126.23(19) . 4_554 ?
C17 N1 C24 126.81(19) . 4_554 ?
C19 N3 C20 105.35(19) . . ?
C19 N3 Tb1 122.36(15) . . ?
C20 N3 Tb1 131.42(15) . . ?
C19 N4 C21 106.79(18) . . ?
C19 N4 C22 125.59(19) . . ?
C21 N4 C22 127.55(19) . . ?
N2 C16 N1 111.6(2) . . ?
N2 C16 H16 124.2 . . ?
N1 C16 H16 124.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
F13 C11 F15 110.9(3) . . ?
F13 C11 F14 102.8(3) . . ?
F15 C11 F14 105.8(3) . . ?
F13 C11 C12 112.4(2) . . ?
F15 C11 C12 114.3(2) . . ?
F14 C11 C12 109.8(3) . . ?
C18 C17 N1 106.0(2) . . ?
C18 C17 H17 127.0 . . ?
N1 C17 H17 127.0 . . ?
O2 C7 C8 128.2(2) . . ?
O2 C7 C6 112.9(2) . . ?
C8 C7 C6 118.8(2) . . ?
O4 C4 C3 128.2(2) . . ?
O4 C4 C5 114.34(19) . . ?
C3 C4 C5 117.4(2) . . ?
C20 C21 N4 105.8(2) . . ?
C20 C21 H21 127.1 . . ?
N4 C21 H21 127.1 . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C22 C27 C26 119.5(2) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
F12 C10 F11 109.2(3) . . ?
F12 C10 F10 105.3(3) . . ?
F11 C10 F10 104.6(3) . . ?
F12 C10 C9 111.0(2) . . ?
F11 C10 C9 113.4(2) . . ?
F10 C10 C9 112.8(2) . . ?
O6 C14 C13 128.2(2) . . ?
O6 C14 C15 115.8(2) . . ?
C13 C14 C15 116.0(2) . . ?
O1 C9 C8 128.1(2) . . ?
O1 C9 C10 114.8(2) . . ?
C8 C9 C10 117.1(2) . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C22 C23 121.4(2) . . ?
C27 C22 N4 119.1(2) . . ?
C23 C22 N4 119.5(2) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C17 C18 N2 110.3(2) . . ?
C17 C18 H18 124.9 . . ?
N2 C18 H18 124.9 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 C28 119.8(2) . . ?
C25 C26 C28 120.5(2) . . ?
F4 C5 F6 106.93(19) . . ?
F4 C5 F5 107.16(19) . . ?
F6 C5 F5 107.2(2) . . ?
F4 C5 C4 109.72(19) . . ?
F6 C5 C4 113.91(19) . . ?
F5 C5 C4 111.64(19) . . ?
N3 C19 N4 111.83(19) . . ?
N3 C19 H19 124.1 . . ?
N4 C19 H19 124.1 . . ?
C21 C20 N3 110.3(2) . . ?
C21 C20 H20 124.9 . . ?
N3 C20 H20 124.9 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O3 C2 C3 127.9(2) . . ?
O3 C2 C1 114.4(2) . . ?
C3 C2 C1 117.6(2) . . ?
F9 C6 F8 106.9(2) . . ?
F9 C6 F7 107.0(2) . . ?
F8 C6 F7 107.21(19) . . ?
F9 C6 C7 110.70(19) . . ?
F8 C6 C7 111.1(2) . . ?
F7 C6 C7 113.6(2) . . ?
F17 C15 F16 107.3(2) . . ?
F17 C15 F18 107.8(2) . . ?
F16 C15 F18 106.5(2) . . ?
F17 C15 C14 112.1(2) . . ?
F16 C15 C14 111.4(2) . . ?
F18 C15 C14 111.6(2) . . ?
O5 C12 C13 128.7(2) . . ?
O5 C12 C11 114.1(2) . . ?
C13 C12 C11 117.3(2) . . ?
F1 C1 F2 106.3(3) . . ?
F1 C1 F3 106.7(3) . . ?
F2 C1 F3 107.2(3) . . ?
F1 C1 C2 110.7(3) . . ?
F2 C1 C2 111.2(2) . . ?
F3 C1 C2 114.2(2) . . ?
O9 N6 C28 127.2(2) . . ?
O9 N6 C29 121.9(2) . . ?
C28 N6 C29 110.6(2) . . ?
O8 N5 C28 127.0(2) . . ?
O8 N5 C32 120.8(2) . . ?
C28 N5 C32 111.8(2) . . ?
N5 C28 N6 108.0(2) . . ?
N5 C28 C26 125.9(2) . . ?
N6 C28 C26 126.1(2) . . ?
N6 C29 C31 110.3(2) . . ?
N6 C29 C30 106.0(2) . . ?
C31 C29 C30 110.2(2) . . ?
N6 C29 C32 100.13(19) . . ?
C31 C29 C32 115.7(2) . . ?
C30 C29 C32 113.6(3) . . ?
N5 C32 C33 110.0(2) . . ?
N5 C32 C34 105.9(2) . . ?
C33 C32 C34 110.9(3) . . ?
N5 C32 C29 99.55(19) . . ?
C33 C32 C29 115.9(3) . . ?
C34 C32 C29 113.5(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 N1 119.0(2) . 4_544 ?
C25 C24 N1 118.9(2) . 4_544 ?
O1C C36 C35 108.3(3) . . ?
O1C C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O1C C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O1C C37A 111.9(3) . . ?
C36 O1C C37B 110.5(4) . . ?
O1C C37A C38A 104.6(5) . . ?
O1C C37A H37A 110.8 . . ?
C38A C37A H37A 110.8 . . ?
O1C C37A H37B 110.8 . . ?
C38A C37A H37B 110.8 . . ?
H37A C37A H37B 108.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C38B C37B O1C 105.5(7) . . ?
C38B C37B H37C 110.6 . . ?
O1C C37B H37C 110.6 . . ?
C38B C37B H37D 110.6 . . ?
O1C C37B H37D 110.6 . . ?
H37C C37B H37D 108.8 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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
C18 N2 C16 N1 -0.3(3) . . . . ?
Tb1 N2 C16 N1 166.14(14) . . . . ?
C17 N1 C16 N2 0.0(3) . . . . ?
C24 N1 C16 N2 176.6(2) 4_554 . . . ?
C16 N1 C17 C18 0.4(3) . . . . ?
C24 N1 C17 C18 -176.2(2) 4_554 . . . ?
Tb1 O2 C7 C8 24.4(4) . . . . ?
Tb1 O2 C7 C6 -153.77(15) . . . . ?
Tb1 O4 C4 C3 -9.4(4) . . . . ?
Tb1 O4 C4 C5 174.06(14) . . . . ?
C19 N4 C21 C20 -0.3(3) . . . . ?
C22 N4 C21 C20 -177.2(2) . . . . ?
Tb1 O6 C14 C13 -9.8(4) . . . . ?
Tb1 O6 C14 C15 171.82(15) . . . . ?
C12 C13 C14 O6 -5.9(4) . . . . ?
C12 C13 C14 C15 172.6(2) . . . . ?
Tb1 O1 C9 C8 -27.5(3) . . . . ?
Tb1 O1 C9 C10 150.18(17) . . . . ?
F12 C10 C9 O1 -92.2(3) . . . . ?
F11 C10 C9 O1 144.5(3) . . . . ?
F10 C10 C9 O1 25.7(3) . . . . ?
F12 C10 C9 C8 85.7(3) . . . . ?
F11 C10 C9 C8 -37.6(4) . . . . ?
F10 C10 C9 C8 -156.3(3) . . . . ?
C26 C27 C22 C23 -0.6(3) . . . . ?
C26 C27 C22 N4 179.9(2) . . . . ?
C24 C23 C22 C27 1.4(3) . . . . ?
C24 C23 C22 N4 -179.1(2) . . . . ?
C19 N4 C22 C27 -149.4(2) . . . . ?
C21 N4 C22 C27 27.0(4) . . . . ?
C19 N4 C22 C23 31.1(3) . . . . ?
C21 N4 C22 C23 -152.5(2) . . . . ?
O4 C4 C3 C2 -2.4(4) . . . . ?
C5 C4 C3 C2 174.0(2) . . . . ?
N1 C17 C18 N2 -0.6(3) . . . . ?
C16 N2 C18 C17 0.6(3) . . . . ?
Tb1 N2 C18 C17 -166.17(15) . . . . ?
C22 C27 C26 C25 -0.3(3) . . . . ?
C22 C27 C26 C28 -177.9(2) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C28 177.9(2) . . . . ?
O4 C4 C5 F4 75.5(2) . . . . ?
C3 C4 C5 F4 -101.4(2) . . . . ?
O4 C4 C5 F6 -164.7(2) . . . . ?
C3 C4 C5 F6 18.4(3) . . . . ?
O4 C4 C5 F5 -43.1(3) . . . . ?
C3 C4 C5 F5 139.9(2) . . . . ?
C20 N3 C19 N4 -0.2(3) . . . . ?
Tb1 N3 C19 N4 -170.56(15) . . . . ?
C21 N4 C19 N3 0.3(3) . . . . ?
C22 N4 C19 N3 177.3(2) . . . . ?
N4 C21 C20 N3 0.2(3) . . . . ?
C19 N3 C20 C21 0.0(3) . . . . ?
Tb1 N3 C20 C21 169.16(17) . . . . ?
O2 C7 C8 C9 -0.6(4) . . . . ?
C6 C7 C8 C9 177.4(2) . . . . ?
O1 C9 C8 C7 2.3(4) . . . . ?
C10 C9 C8 C7 -175.4(2) . . . . ?
Tb1 O3 C2 C3 9.0(5) . . . . ?
Tb1 O3 C2 C1 -171.4(2) . . . . ?
C4 C3 C2 O3 3.1(4) . . . . ?
C4 C3 C2 C1 -176.6(3) . . . . ?
O2 C7 C6 F9 70.4(3) . . . . ?
C8 C7 C6 F9 -108.0(2) . . . . ?
O2 C7 C6 F8 -48.3(3) . . . . ?
C8 C7 C6 F8 133.4(2) . . . . ?
O2 C7 C6 F7 -169.2(2) . . . . ?
C8 C7 C6 F7 12.5(3) . . . . ?
O6 C14 C15 F17 -7.6(3) . . . . ?
C13 C14 C15 F17 173.8(2) . . . . ?
O6 C14 C15 F16 -127.7(2) . . . . ?
C13 C14 C15 F16 53.7(3) . . . . ?
O6 C14 C15 F18 113.4(3) . . . . ?
C13 C14 C15 F18 -65.2(3) . . . . ?
Tb1 O5 C12 C13 8.0(4) . . . . ?
Tb1 O5 C12 C11 -173.32(18) . . . . ?
C14 C13 C12 O5 6.4(5) . . . . ?
C14 C13 C12 C11 -172.3(3) . . . . ?
F13 C11 C12 O5 57.5(4) . . . . ?
F15 C11 C12 O5 -174.9(3) . . . . ?
F14 C11 C12 O5 -56.3(3) . . . . ?
F13 C11 C12 C13 -123.6(3) . . . . ?
F15 C11 C12 C13 4.0(4) . . . . ?
F14 C11 C12 C13 122.6(3) . . . . ?
O3 C2 C1 F1 72.0(4) . . . . ?
C3 C2 C1 F1 -108.4(3) . . . . ?
O3 C2 C1 F2 -46.0(4) . . . . ?
C3 C2 C1 F2 133.6(3) . . . . ?
O3 C2 C1 F3 -167.5(3) . . . . ?
C3 C2 C1 F3 12.1(4) . . . . ?
O8 N5 C28 N6 177.3(2) . . . . ?
C32 N5 C28 N6 -10.4(3) . . . . ?
O8 N5 C28 C26 -3.9(4) . . . . ?
C32 N5 C28 C26 168.4(2) . . . . ?
O9 N6 C28 N5 175.0(2) . . . . ?
C29 N6 C28 N5 -11.3(3) . . . . ?
O9 N6 C28 C26 -3.8(4) . . . . ?
C29 N6 C28 C26 170.0(2) . . . . ?
C27 C26 C28 N5 -14.5(4) . . . . ?
C25 C26 C28 N5 167.8(2) . . . . ?
C27 C26 C28 N6 164.0(2) . . . . ?
C25 C26 C28 N6 -13.6(4) . . . . ?
O9 N6 C29 C31 -36.7(3) . . . . ?
C28 N6 C29 C31 149.2(2) . . . . ?
O9 N6 C29 C30 82.6(3) . . . . ?
C28 N6 C29 C30 -91.5(3) . . . . ?
O9 N6 C29 C32 -159.0(2) . . . . ?
C28 N6 C29 C32 26.8(3) . . . . ?
O8 N5 C32 C33 -38.6(3) . . . . ?
C28 N5 C32 C33 148.5(3) . . . . ?
O8 N5 C32 C34 81.3(3) . . . . ?
C28 N5 C32 C34 -91.6(3) . . . . ?
O8 N5 C32 C29 -160.8(2) . . . . ?
C28 N5 C32 C29 26.3(3) . . . . ?
N6 C29 C32 N5 -29.3(2) . . . . ?
C31 C29 C32 N5 -147.8(2) . . . . ?
C30 C29 C32 N5 83.3(2) . . . . ?
N6 C29 C32 C33 -147.1(2) . . . . ?
C31 C29 C32 C33 94.4(3) . . . . ?
C30 C29 C32 C33 -34.6(3) . . . . ?
N6 C29 C32 C34 82.8(2) . . . . ?
C31 C29 C32 C34 -35.7(3) . . . . ?
C30 C29 C32 C34 -164.6(2) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C22 C23 C24 N1 177.7(2) . . . 4_544 ?
C26 C25 C24 C23 0.6(3) . . . . ?
C26 C25 C24 N1 -178.5(2) . . . 4_544 ?
C35 C36 O1C C37A 163.6(4) . . . . ?
C35 C36 O1C C37B -153.8(4) . . . . ?
C36 O1C C37A C38A 92.1(5) . . . . ?
C36 O1C C37B C38B -85.8(6) . . . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2369556'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C34 H24 F18 N6 O8 Pr'
_chemical_formula_weight         1127.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.971(3)
_cell_length_b                   18.677(3)
_cell_length_c                   21.585(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8455(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    14975
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             4440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.288
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78898
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_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 0.998
_reflns_number_total             7425
_reflns_number_gt                4988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0635P)²+314.1021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7425
_refine_ls_number_parameters     608
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.3042
_refine_ls_wR_factor_gt          0.2248
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.000
_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
Pr1 Pr 0.20007(4) -0.00754(4) 0.25780(4) 0.0355(3) Uani 1 1 d . U . . .
O6 O 0.3145(5) -0.0368(6) 0.2698(5) 0.050(2) Uani 1 1 d . U . . .
O4 O 0.2508(5) -0.0591(6) 0.1623(5) 0.049(2) Uani 1 1 d . U . . .
F1 F 0.0330(5) -0.1790(5) 0.1759(5) 0.064(2) Uani 1 1 d . U . . .
O7 O 0.2405(5) 0.0012(5) 0.3679(5) 0.044(2) Uani 1 1 d . U . . .
N3 N 0.2080(6) -0.1469(6) 0.2796(6) 0.042(2) Uani 1 1 d . U . . .
N2 N 0.1213(6) 0.0832(6) 0.1996(6) 0.044(2) Uani 1 1 d . U . . .
N5 N 0.2833(6) -0.0161(7) 0.4075(6) 0.0440(18) Uani 1 1 d . U . . .
F2 F 0.0212(4) -0.0951(5) 0.1083(5) 0.062(2) Uani 1 1 d . U . . .
O5 O 0.2673(5) 0.0874(6) 0.2117(5) 0.052(2) Uani 1 1 d . U . . .
F9 F 0.3665(5) 0.2037(5) 0.1787(5) 0.069(3) Uani 1 1 d . U . . .
F6 F 0.3435(5) -0.0971(5) 0.0849(5) 0.061(2) Uani 1 1 d . U . . .
N6 N 0.3705(6) -0.0147(7) 0.4647(6) 0.0466(19) Uani 1 1 d . U . . .
F15 F 0.1743(5) 0.1975(5) 0.4129(5) 0.071(3) Uani 1 1 d . U . . .
N4 N 0.1807(6) -0.2556(6) 0.3056(6) 0.0417(18) Uani 1 1 d . U . . .
F13 F 0.1061(5) 0.2290(5) 0.3459(6) 0.073(3) Uani 1 1 d . U . . .
O8 O 0.4235(5) 0.0032(6) 0.4875(5) 0.056(3) Uani 1 1 d . U . . .
C18 C 0.3234(8) 0.0887(8) 0.1912(8) 0.054(2) Uani 1 1 d D U . . .
F3 F 0.0638(5) -0.1953(6) 0.0824(5) 0.072(3) Uani 1 1 d . U . . .
F4 F 0.3193(5) -0.1967(6) 0.1282(5) 0.069(3) Uani 1 1 d . U . . .
C26 C 0.3410(7) 0.0143(8) 0.4156(7) 0.0435(19) Uani 1 1 d . U . . .
F11 F 0.4228(5) -0.0893(6) 0.3096(5) 0.071(3) Uani 1 1 d . U . . .
C22 C 0.1606(7) -0.1879(7) 0.2971(7) 0.041(2) Uani 1 1 d . U . . .
H22 H 0.117943 -0.172045 0.302932 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2463(7) -0.2576(8) 0.2927(7) 0.044(2) Uani 1 1 d . U . . .
H24 H 0.274172 -0.297579 0.295459 0.053 Uiso 1 1 calc R U . . .
F5 F 0.2815(5) -0.1713(6) 0.0387(5) 0.071(3) Uani 1 1 d . U . . .
F7 F 0.2873(5) 0.1812(6) 0.1229(6) 0.081(3) Uani 1 1 d . U . . .
C1 C -0.0661(7) 0.0748(8) 0.1306(7) 0.043(3) Uani 1 1 d . U . . .
H1 H -0.040191 0.037016 0.115224 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2970(8) -0.1435(9) 0.0939(8) 0.056(2) Uani 1 1 d D U . . .
C2 C -0.0386(7) 0.1315(8) 0.1632(7) 0.043(2) Uani 1 1 d . U . . .
C13 C 0.1186(9) 0.1059(8) 0.3618(9) 0.057(2) Uani 1 1 d D U . . .
F8 F 0.3757(6) 0.1352(6) 0.1013(5) 0.081(3) Uani 1 1 d . U . . .
C32 C 0.2677(8) -0.0640(8) 0.4601(8) 0.048(2) Uani 1 1 d . U . . .
O3 O 0.1226(5) -0.0720(6) 0.1904(5) 0.045(2) Uani 1 1 d . U . . .
C6 C 0.0611(7) 0.0702(8) 0.1895(7) 0.044(2) Uani 1 1 d . U . . .
H6 H 0.042836 0.023643 0.191337 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0767(8) 0.0542(9) 0.3847(9) 0.056(2) Uani 1 1 d . U . . .
H14 H 0.046226 0.069192 0.414489 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0760(8) -0.0158(8) 0.3678(8) 0.055(2) Uani 1 1 d D U . . .
C19 C 0.3713(8) 0.0409(8) 0.2013(8) 0.052(2) Uani 1 1 d . U . . .
H19 H 0.411358 0.047660 0.181580 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0700(7) 0.1853(8) 0.1804(7) 0.045(2) Uani 1 1 d . U . . .
H4 H 0.060429 0.234554 0.174470 0.054 Uiso 1 1 calc R U . . .
F14 F 0.0751(6) 0.1902(6) 0.4347(6) 0.087(3) Uani 1 1 d . U . . .
C8 C 0.1241(7) -0.1146(8) 0.1462(7) 0.048(2) Uani 1 1 d D U . . .
C27 C 0.3688(7) 0.0740(8) 0.3792(7) 0.042(2) Uani 1 1 d . U . . .
C25 C 0.1406(7) -0.3136(7) 0.3269(7) 0.040(2) Uani 1 1 d . U . . .
C10 C 0.2389(7) -0.1091(9) 0.1265(7) 0.051(2) Uani 1 1 d D U . . .
C7 C 0.0591(7) -0.1477(9) 0.1271(8) 0.055(2) Uani 1 1 d D U . . .
C5 C 0.1255(8) 0.1582(8) 0.1939(7) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.163499 0.185181 0.199204 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3342(8) -0.0802(8) 0.4869(8) 0.049(2) Uani 1 1 d . U . . .
C34 C 0.2259(8) -0.0193(9) 0.5037(8) 0.054(3) Uani 1 1 d . U . . .
H34A H 0.249067 0.023930 0.516120 0.080 Uiso 1 1 calc R U . . .
H34B H 0.215334 -0.047563 0.540530 0.080 Uiso 1 1 calc R U . . .
H34C H 0.186520 -0.005664 0.482232 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3399(8) -0.0835(9) 0.5574(7) 0.050(3) Uani 1 1 d . U . . .
H31A H 0.384909 -0.087108 0.569071 0.076 Uiso 1 1 calc R U . . .
H31B H 0.316822 -0.125559 0.572824 0.076 Uiso 1 1 calc R U . . .
H31C H 0.321458 -0.040090 0.575510 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3380(9) 0.1522(9) 0.1475(9) 0.061(2) Uani 1 1 d D U . . .
C12 C 0.1168(10) 0.1823(9) 0.3904(10) 0.065(2) Uani 1 1 d D U . . .
C30 C 0.3685(8) -0.1433(8) 0.4588(8) 0.054(3) Uani 1 1 d . U . . .
H30A H 0.365571 -0.140742 0.413543 0.081 Uiso 1 1 calc R U . . .
H30B H 0.348690 -0.187798 0.473292 0.081 Uiso 1 1 calc R U . . .
H30C H 0.413380 -0.142404 0.471312 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1784(8) -0.1372(9) 0.1137(8) 0.050(2) Uani 1 1 d . U . . .
H9 H 0.174084 -0.172392 0.082187 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2607(8) -0.1915(8) 0.2759(7) 0.045(2) Uani 1 1 d . U . . .
H23 H 0.301884 -0.176474 0.262869 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3296(7) 0.1308(7) 0.3580(7) 0.040(2) Uani 1 1 d . U . . .
H28 H 0.284809 0.130772 0.364891 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2304(8) -0.1289(9) 0.4389(8) 0.052(3) Uani 1 1 d . U . . .
H33A H 0.188843 -0.113640 0.422838 0.078 Uiso 1 1 calc R U . . .
H33B H 0.223986 -0.161422 0.474040 0.078 Uiso 1 1 calc R U . . .
H33C H 0.254097 -0.153711 0.406243 0.078 Uiso 1 1 calc R U . . .
C3 C -0.0758(7) 0.1865(8) 0.1856(7) 0.043(3) Uani 1 1 d . U . . .
H3 H -0.057242 0.223978 0.209263 0.052 Uiso 1 1 calc R U . . .
O1 O 0.1606(5) 0.0972(5) 0.3218(5) 0.052(2) Uani 1 1 d . U . . .
O2 O 0.1087(5) -0.0436(5) 0.3259(5) 0.049(2) Uani 1 1 d . U . . .
N1 N 0.0279(6) 0.1287(6) 0.1764(6) 0.0437(18) Uani 1 1 d . U . . .
C20 C 0.3627(7) -0.0169(8) 0.2396(8) 0.051(2) Uani 1 1 d D U . . .
C21 C 0.4193(8) -0.0694(8) 0.2510(9) 0.054(2) Uani 1 1 d D U . . .
F12 F 0.4761(4) -0.0424(5) 0.2344(5) 0.062(2) Uani 1 1 d . U . . .
F10 F 0.4107(5) -0.1291(5) 0.2183(5) 0.063(2) Uani 1 1 d . U . . .
F16 F -0.0244(5) -0.0413(6) 0.4121(6) 0.075(3) Uani 1 1 d . U . . .
F18 F 0.0582(6) -0.0806(7) 0.4586(6) 0.081(3) Uani 1 1 d . U . . .
F17 F 0.0269(5) -0.1301(5) 0.3755(5) 0.068(3) Uani 1 1 d . U . . .
C16 C 0.0329(9) -0.0686(9) 0.4036(9) 0.063(2) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O5 2.473(11) . ?
Pr1 O6 2.475(11) . ?
Pr1 O3 2.491(10) . ?
Pr1 O2 2.508(11) . ?
Pr1 O4 2.510(11) . ?
Pr1 O7 2.528(10) . ?
Pr1 O1 2.534(11) . ?
Pr1 N3 2.650(11) . ?
Pr1 N2 2.679(13) . ?
O6 C20 1.258(19) . ?
O4 C10 1.238(19) . ?
F1 C7 1.32(2) . ?
O7 N5 1.281(15) . ?
N3 C22 1.312(18) . ?
N3 C23 1.386(19) . ?
N2 C6 1.305(19) . ?
N2 C5 1.409(18) . ?
N5 C26 1.349(19) . ?
N5 C32 1.48(2) . ?
F2 C7 1.327(19) . ?
O5 C18 1.26(2) . ?
F9 C17 1.32(2) . ?
F6 C11 1.320(19) . ?
N6 O8 1.261(16) . ?
N6 C26 1.341(19) . ?
N6 C29 1.518(19) . ?
F15 C12 1.33(2) . ?
N4 C22 1.346(18) . ?
N4 C24 1.404(19) . ?
N4 C25 1.447(18) . ?
F13 C12 1.32(2) . ?
C18 C19 1.36(2) . ?
C18 C17 1.546(15) . ?
F3 C7 1.316(19) . ?
F4 C11 1.32(2) . ?
C26 C27 1.48(2) . ?
F11 C21 1.32(2) . ?
C22 H22 0.9500 . ?
C24 C23 1.32(2) . ?
C24 H24 0.9500 . ?
F5 C11 1.34(2) . ?
F7 C17 1.31(2) . ?
C1 C27 1.38(2) 6_556 ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
C11 C10 1.546(15) . ?
C2 C3 1.38(2) . ?
C2 N1 1.425(19) . ?
C13 O1 1.24(2) . ?
C13 C14 1.40(2) . ?
C13 C12 1.555(15) . ?
F8 C17 1.31(2) . ?
C32 C33 1.51(2) . ?
C32 C34 1.53(2) . ?
C32 C29 1.54(2) . ?
O3 C8 1.243(18) . ?
C6 N1 1.326(19) . ?
C6 H6 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9500 . ?
C15 O2 1.248(19) . ?
C15 C16 1.546(15) . ?
C19 C20 1.37(2) . ?
C19 H19 0.9500 . ?
C4 C5 1.30(2) . ?
C4 N1 1.380(19) . ?
C4 H4 0.9500 . ?
F14 C12 1.31(2) . ?
C8 C9 1.40(2) . ?
C8 C7 1.552(15) . ?
C27 C28 1.42(2) . ?
C25 C3 1.38(2) 4_545 ?
C25 C28 1.39(2) 7_655 ?
C10 C9 1.40(2) . ?
C5 H5 0.9500 . ?
C29 C30 1.51(2) . ?
C29 C31 1.53(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C3 H3 0.9500 . ?
C20 C21 1.559(15) . ?
C21 F10 1.331(19) . ?
C21 F12 1.343(19) . ?
F16 C16 1.32(2) . ?
F18 C16 1.32(2) . ?
F17 C16 1.30(2) . ?

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
O5 Pr1 O6 69.4(4) . . ?
O5 Pr1 O3 118.9(4) . . ?
O6 Pr1 O3 126.0(3) . . ?
O5 Pr1 O2 149.8(4) . . ?
O6 Pr1 O2 128.3(4) . . ?
O3 Pr1 O2 73.4(3) . . ?
O5 Pr1 O4 72.7(4) . . ?
O6 Pr1 O4 65.9(4) . . ?
O3 Pr1 O4 67.1(3) . . ?
O2 Pr1 O4 134.6(3) . . ?
O5 Pr1 O7 98.1(4) . . ?
O6 Pr1 O7 65.8(3) . . ?
O3 Pr1 O7 143.0(3) . . ?
O2 Pr1 O7 73.9(3) . . ?
O4 Pr1 O7 130.9(3) . . ?
O5 Pr1 O1 81.5(4) . . ?
O6 Pr1 O1 115.5(4) . . ?
O3 Pr1 O1 118.6(3) . . ?
O2 Pr1 O1 68.8(3) . . ?
O4 Pr1 O1 151.9(4) . . ?
O7 Pr1 O1 63.1(3) . . ?
O5 Pr1 N3 137.7(4) . . ?
O6 Pr1 N3 72.8(4) . . ?
O3 Pr1 N3 70.7(4) . . ?
O2 Pr1 N3 71.3(4) . . ?
O4 Pr1 N3 75.1(4) . . ?
O7 Pr1 N3 82.9(4) . . ?
O1 Pr1 N3 133.0(4) . . ?
O5 Pr1 N2 73.1(4) . . ?
O6 Pr1 N2 141.9(4) . . ?
O3 Pr1 N2 68.3(4) . . ?
O2 Pr1 N2 88.5(4) . . ?
O4 Pr1 N2 96.8(4) . . ?
O7 Pr1 N2 127.3(4) . . ?
O1 Pr1 N2 64.2(4) . . ?
N3 Pr1 N2 138.0(4) . . ?
C20 O6 Pr1 131.2(10) . . ?
C10 O4 Pr1 135.8(10) . . ?
N5 O7 Pr1 147.8(9) . . ?
C22 N3 C23 105.7(12) . . ?
C22 N3 Pr1 125.2(9) . . ?
C23 N3 Pr1 129.1(9) . . ?
C6 N2 C5 103.3(13) . . ?
C6 N2 Pr1 123.9(9) . . ?
C5 N2 Pr1 129.2(10) . . ?
O7 N5 C26 127.5(13) . . ?
O7 N5 C32 120.6(12) . . ?
C26 N5 C32 110.7(12) . . ?
C18 O5 Pr1 133.5(10) . . ?
O8 N6 C26 127.4(13) . . ?
O8 N6 C29 122.1(12) . . ?
C26 N6 C29 110.1(12) . . ?
C22 N4 C24 107.8(12) . . ?
C22 N4 C25 124.3(12) . . ?
C24 N4 C25 127.8(12) . . ?
O5 C18 C19 128.4(14) . . ?
O5 C18 C17 114.4(15) . . ?
C19 C18 C17 117.1(15) . . ?
N6 C26 N5 110.3(13) . . ?
N6 C26 C27 122.8(13) . . ?
N5 C26 C27 126.9(14) . . ?
N3 C22 N4 110.5(13) . . ?
N3 C22 H22 124.8 . . ?
N4 C22 H22 124.8 . . ?
C23 C24 N4 104.7(13) . . ?
C23 C24 H24 127.7 . . ?
N4 C24 H24 127.7 . . ?
C27 C1 C2 119.6(14) 6_556 . ?
C27 C1 H1 120.2 6_556 . ?
C2 C1 H1 120.2 . . ?
F6 C11 F4 108.3(14) . . ?
F6 C11 F5 107.5(14) . . ?
F4 C11 F5 107.0(14) . . ?
F6 C11 C10 112.1(14) . . ?
F4 C11 C10 109.6(14) . . ?
F5 C11 C10 112.1(14) . . ?
C3 C2 C1 120.6(14) . . ?
C3 C2 N1 120.8(14) . . ?
C1 C2 N1 118.5(13) . . ?
O1 C13 C14 126.9(14) . . ?
O1 C13 C12 114.4(15) . . ?
C14 C13 C12 118.7(16) . . ?
N5 C32 C33 111.5(13) . . ?
N5 C32 C34 105.5(12) . . ?
C33 C32 C34 109.0(13) . . ?
N5 C32 C29 101.9(12) . . ?
C33 C32 C29 115.1(13) . . ?
C34 C32 C29 113.2(14) . . ?
C8 O3 Pr1 137.8(10) . . ?
N2 C6 N1 112.9(13) . . ?
N2 C6 H6 123.5 . . ?
N1 C6 H6 123.5 . . ?
C15 C14 C13 125.4(16) . . ?
C15 C14 H14 117.3 . . ?
C13 C14 H14 117.3 . . ?
O2 C15 C14 126.1(15) . . ?
O2 C15 C16 114.7(14) . . ?
C14 C15 C16 119.2(16) . . ?
C18 C19 C20 121.0(16) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C5 C4 N1 106.7(13) . . ?
C5 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
O3 C8 C9 126.7(14) . . ?
O3 C8 C7 115.8(14) . . ?
C9 C8 C7 117.4(14) . . ?
C1 C27 C28 121.1(14) 6_656 . ?
C1 C27 C26 118.5(13) 6_656 . ?
C28 C27 C26 120.3(13) . . ?
C3 C25 C28 122.6(14) 4_545 7_655 ?
C3 C25 N4 120.6(13) 4_545 . ?
C28 C25 N4 116.8(13) 7_655 . ?
O4 C10 C9 126.0(14) . . ?
O4 C10 C11 116.1(14) . . ?
C9 C10 C11 117.9(15) . . ?
F3 C7 F1 108.5(14) . . ?
F3 C7 F2 108.7(14) . . ?
F1 C7 F2 108.8(14) . . ?
F3 C7 C8 113.5(14) . . ?
F1 C7 C8 109.1(14) . . ?
F2 C7 C8 108.2(13) . . ?
C4 C5 N2 110.6(14) . . ?
C4 C5 H5 124.7 . . ?
N2 C5 H5 124.7 . . ?
C30 C29 N6 105.4(13) . . ?
C30 C29 C31 109.4(14) . . ?
N6 C29 C31 108.0(13) . . ?
C30 C29 C32 115.7(14) . . ?
N6 C29 C32 100.2(12) . . ?
C31 C29 C32 116.8(14) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F7 C17 F8 106.4(15) . . ?
F7 C17 F9 105.9(14) . . ?
F8 C17 F9 106.9(15) . . ?
F7 C17 C18 114.0(15) . . ?
F8 C17 C18 113.4(15) . . ?
F9 C17 C18 109.8(15) . . ?
F14 C12 F13 110.3(16) . . ?
F14 C12 F15 108.3(16) . . ?
F13 C12 F15 106.2(15) . . ?
F14 C12 C13 114.3(15) . . ?
F13 C12 C13 108.9(15) . . ?
F15 C12 C13 108.6(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C9 C8 121.6(15) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C24 C23 N3 111.3(14) . . ?
C24 C23 H23 124.4 . . ?
N3 C23 H23 124.4 . . ?
C25 C28 C27 117.0(13) 7_665 . ?
C25 C28 H28 121.5 7_665 . ?
C27 C28 H28 121.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C3 C25 119.1(14) . 4 ?
C2 C3 H3 120.4 . . ?
C25 C3 H3 120.4 4 . ?
C13 O1 Pr1 135.3(10) . . ?
C15 O2 Pr1 137.1(10) . . ?
C6 N1 C4 106.4(13) . . ?
C6 N1 C2 125.8(13) . . ?
C4 N1 C2 127.7(13) . . ?
O6 C20 C19 130.5(14) . . ?
O6 C20 C21 110.1(14) . . ?
C19 C20 C21 119.3(15) . . ?
F11 C21 F10 106.3(13) . . ?
F11 C21 F12 108.2(14) . . ?
F10 C21 F12 107.0(13) . . ?
F11 C21 C20 111.8(14) . . ?
F10 C21 C20 109.9(13) . . ?
F12 C21 C20 113.4(13) . . ?
F17 C16 F18 108.0(15) . . ?
F17 C16 F16 108.5(15) . . ?
F18 C16 F16 107.9(16) . . ?
F17 C16 C15 112.7(15) . . ?
F18 C16 C15 108.9(15) . . ?
F16 C16 C15 110.8(15) . . ?

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
Pr1 O7 N5 C26 81(2) . . . . ?
Pr1 O7 N5 C32 -112.5(17) . . . . ?
Pr1 O5 C18 C19 -17(3) . . . . ?
Pr1 O5 C18 C17 160.6(11) . . . . ?
O8 N6 C26 N5 -176.2(14) . . . . ?
C29 N6 C26 N5 10.2(18) . . . . ?
O8 N6 C26 C27 1(2) . . . . ?
C29 N6 C26 C27 -172.9(14) . . . . ?
O7 N5 C26 N6 175.3(13) . . . . ?
C32 N5 C26 N6 7.8(17) . . . . ?
O7 N5 C26 C27 -2(2) . . . . ?
C32 N5 C26 C27 -169.0(14) . . . . ?
C23 N3 C22 N4 1.1(17) . . . . ?
Pr1 N3 C22 N4 -178.6(9) . . . . ?
C24 N4 C22 N3 0.3(18) . . . . ?
C25 N4 C22 N3 177.9(13) . . . . ?
C22 N4 C24 C23 -1.5(17) . . . . ?
C25 N4 C24 C23 -179.1(14) . . . . ?
C27 C1 C2 C3 0(2) 6_556 . . . ?
C27 C1 C2 N1 175.8(14) 6_556 . . . ?
O7 N5 C32 C33 46.7(18) . . . . ?
C26 N5 C32 C33 -144.8(13) . . . . ?
O7 N5 C32 C34 -71.5(16) . . . . ?
C26 N5 C32 C34 97.0(15) . . . . ?
O7 N5 C32 C29 170.1(12) . . . . ?
C26 N5 C32 C29 -21.4(16) . . . . ?
C5 N2 C6 N1 1.8(18) . . . . ?
Pr1 N2 C6 N1 162.1(10) . . . . ?
O1 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C15 -174.8(19) . . . . ?
C13 C14 C15 O2 -6(3) . . . . ?
C13 C14 C15 C16 171.7(18) . . . . ?
O5 C18 C19 C20 -2(3) . . . . ?
C17 C18 C19 C20 179.8(16) . . . . ?
Pr1 O3 C8 C9 -7(3) . . . . ?
Pr1 O3 C8 C7 171.1(10) . . . . ?
N6 C26 C27 C1 37(2) . . . 6_656 ?
N5 C26 C27 C1 -146.4(16) . . . 6_656 ?
N6 C26 C27 C28 -139.4(15) . . . . ?
N5 C26 C27 C28 37(2) . . . . ?
C22 N4 C25 C3 29(2) . . . 4_545 ?
C24 N4 C25 C3 -153.9(15) . . . 4_545 ?
C22 N4 C25 C28 -153.1(14) . . . 7_655 ?
C24 N4 C25 C28 24(2) . . . 7_655 ?
Pr1 O4 C10 C9 28(3) . . . . ?
Pr1 O4 C10 C11 -151.7(11) . . . . ?
F6 C11 C10 O4 -30(2) . . . . ?
F4 C11 C10 O4 89.9(18) . . . . ?
F5 C11 C10 O4 -151.4(15) . . . . ?
F6 C11 C10 C9 150.1(15) . . . . ?
F4 C11 C10 C9 -89.5(19) . . . . ?
F5 C11 C10 C9 29(2) . . . . ?
O3 C8 C7 F3 -176.5(14) . . . . ?
C9 C8 C7 F3 1(2) . . . . ?
O3 C8 C7 F1 -55.4(19) . . . . ?
C9 C8 C7 F1 122.5(16) . . . . ?
O3 C8 C7 F2 62.7(19) . . . . ?
C9 C8 C7 F2 -119.3(16) . . . . ?
N1 C4 C5 N2 -0.4(18) . . . . ?
C6 N2 C5 C4 -0.8(18) . . . . ?
Pr1 N2 C5 C4 -159.6(11) . . . . ?
O8 N6 C29 C30 -76.0(18) . . . . ?
C26 N6 C29 C30 98.0(15) . . . . ?
O8 N6 C29 C31 40.8(19) . . . . ?
C26 N6 C29 C31 -145.2(14) . . . . ?
O8 N6 C29 C32 163.6(14) . . . . ?
C26 N6 C29 C32 -22.4(16) . . . . ?
N5 C32 C29 C30 -88.1(16) . . . . ?
C33 C32 C29 C30 33(2) . . . . ?
C34 C32 C29 C30 159.2(14) . . . . ?
N5 C32 C29 N6 24.6(14) . . . . ?
C33 C32 C29 N6 145.5(14) . . . . ?
C34 C32 C29 N6 -88.1(15) . . . . ?
N5 C32 C29 C31 140.9(13) . . . . ?
C33 C32 C29 C31 -98.3(17) . . . . ?
C34 C32 C29 C31 28.1(19) . . . . ?
O5 C18 C17 F7 -21(2) . . . . ?
C19 C18 C17 F7 157.7(17) . . . . ?
O5 C18 C17 F8 -142.5(16) . . . . ?
C19 C18 C17 F8 36(2) . . . . ?
O5 C18 C17 F9 98.0(19) . . . . ?
C19 C18 C17 F9 -84(2) . . . . ?
O1 C13 C12 F14 -176.4(17) . . . . ?
C14 C13 C12 F14 1(3) . . . . ?
O1 C13 C12 F13 60(2) . . . . ?
C14 C13 C12 F13 -123.2(18) . . . . ?
O1 C13 C12 F15 -55(2) . . . . ?
C14 C13 C12 F15 121.6(19) . . . . ?
O4 C10 C9 C8 -7(3) . . . . ?
C11 C10 C9 C8 172.9(15) . . . . ?
O3 C8 C9 C10 -4(3) . . . . ?
C7 C8 C9 C10 178.4(15) . . . . ?
N4 C24 C23 N3 2.2(18) . . . . ?
C22 N3 C23 C24 -2.1(18) . . . . ?
Pr1 N3 C23 C24 177.5(10) . . . . ?
C1 C27 C28 C25 0(2) 6_656 . . 7_665 ?
C26 C27 C28 C25 176.9(13) . . . 7_665 ?
C1 C2 C3 C25 -3(2) . . . 4 ?
N1 C2 C3 C25 -178.4(14) . . . 4 ?
C14 C13 O1 Pr1 -1(3) . . . . ?
C12 C13 O1 Pr1 176.2(11) . . . . ?
C14 C15 O2 Pr1 10(3) . . . . ?
C16 C15 O2 Pr1 -168.4(11) . . . . ?
N2 C6 N1 C4 -2.1(18) . . . . ?
N2 C6 N1 C2 179.9(14) . . . . ?
C5 C4 N1 C6 1.5(18) . . . . ?
C5 C4 N1 C2 179.4(15) . . . . ?
C3 C2 N1 C6 140.5(16) . . . . ?
C1 C2 N1 C6 -35(2) . . . . ?
C3 C2 N1 C4 -37(2) . . . . ?
C1 C2 N1 C4 147.2(15) . . . . ?
Pr1 O6 C20 C19 20(3) . . . . ?
Pr1 O6 C20 C21 -160.8(10) . . . . ?
C18 C19 C20 O6 1(3) . . . . ?
C18 C19 C20 C21 -178.6(16) . . . . ?
O6 C20 C21 F11 -40.6(19) . . . . ?
C19 C20 C21 F11 138.8(16) . . . . ?
O6 C20 C21 F10 77.2(18) . . . . ?
C19 C20 C21 F10 -103.5(18) . . . . ?
O6 C20 C21 F12 -163.2(14) . . . . ?
C19 C20 C21 F12 16(2) . . . . ?
O2 C15 C16 F17 -15(2) . . . . ?
C14 C15 C16 F17 167.2(17) . . . . ?
O2 C15 C16 F18 105.2(19) . . . . ?
C14 C15 C16 F18 -73(2) . . . . ?
O2 C15 C16 F16 -136.3(17) . . . . ?
C14 C15 C16 F16 45(2) . . . . ?

_refine_diff_density_max         6.291
_refine_diff_density_min         -4.889
_refine_diff_density_rms         0.251



# start Validation Reply Form
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.29 eA-3  
RESPONSE: This is caused by the  absorption effect of heavy atomic (Pr).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2369557'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 F18 N6 Nd O8'
_chemical_formula_weight         1130.83

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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.994(5)
_cell_length_b                   18.661(4)
_cell_length_c                   21.608(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90
_cell_volume                     8466(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    113
_cell_measurement_reflns_used    6591
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72760
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7429
_reflns_number_gt                4777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0550P)²+64.9051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7429
_refine_ls_number_parameters     608
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_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
Nd1 Nd 0.20009(2) -0.00771(2) 0.25882(2) 0.02494(15) Uani 1 1 d . . . . .
O6 O 0.3140(3) -0.0362(3) 0.2700(3) 0.0329(14) Uani 1 1 d . . . . .
O4 O 0.2511(3) -0.0588(3) 0.1638(3) 0.0347(14) Uani 1 1 d . . . . .
F1 F 0.0330(3) -0.1788(3) 0.1777(3) 0.0511(14) Uani 1 1 d . . . . .
O7 O 0.2405(3) 0.0012(3) 0.3678(2) 0.0308(13) Uani 1 1 d . . . . .
N3 N 0.2084(3) -0.1454(3) 0.2801(3) 0.0288(15) Uani 1 1 d . . . . .
N2 N 0.1222(3) 0.0827(3) 0.2014(3) 0.0272(15) Uani 1 1 d . . . . .
N5 N 0.2842(3) -0.0161(3) 0.4076(3) 0.0268(15) Uani 1 1 d . . . . .
F2 F 0.0213(3) -0.0950(3) 0.1093(3) 0.0542(15) Uani 1 1 d . . . . .
O5 O 0.2661(3) 0.0879(3) 0.2128(3) 0.0329(14) Uani 1 1 d . . . . .
F9 F 0.3670(3) 0.2037(3) 0.1791(3) 0.0593(17) Uani 1 1 d . . . . .
F6 F 0.3433(2) -0.0969(3) 0.0859(3) 0.0487(14) Uani 1 1 d . . . . .
N6 N 0.3705(3) -0.0147(3) 0.4651(3) 0.0295(15) Uani 1 1 d . . . . .
F15 F 0.1752(3) 0.1977(3) 0.4134(3) 0.0544(15) Uani 1 1 d . . . . .
N4 N 0.1800(3) -0.2550(3) 0.3063(3) 0.0271(15) Uani 1 1 d . . . . .
F13 F 0.1067(3) 0.2297(3) 0.3458(3) 0.0589(16) Uani 1 1 d . . . . .
O8 O 0.4240(3) 0.0033(3) 0.4876(3) 0.0457(16) Uani 1 1 d . . . . .
C18 C 0.3217(4) 0.0890(5) 0.1916(4) 0.035(2) Uani 1 1 d . . . . .
F3 F 0.0636(3) -0.1955(3) 0.0836(3) 0.0651(18) Uani 1 1 d . . . . .
F4 F 0.3195(3) -0.1971(3) 0.1286(3) 0.0565(16) Uani 1 1 d . . . . .
C26 C 0.3407(4) 0.0145(4) 0.4156(4) 0.0274(18) Uani 1 1 d . . . . .
F11 F 0.4229(3) -0.0891(3) 0.3094(3) 0.0604(16) Uani 1 1 d . . . . .
C22 C 0.1608(4) -0.1867(4) 0.2976(4) 0.0286(19) Uani 1 1 d . . . . .
H22 H 0.1192 -0.1708 0.3032 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2451(4) -0.2576(4) 0.2931(4) 0.0280(18) Uani 1 1 d . . . . .
H24 H 0.2718 -0.2973 0.2953 0.034 Uiso 1 1 calc R U . . .
F5 F 0.2815(3) -0.1710(3) 0.0398(3) 0.0612(17) Uani 1 1 d . . . . .
F7 F 0.2855(3) 0.1818(4) 0.1248(4) 0.079(2) Uani 1 1 d . . . . .
C1 C -0.0657(4) 0.0747(4) 0.1307(4) 0.0303(19) Uani 1 1 d . . . . .
H1 H -0.0403 0.0380 0.1153 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2965(5) -0.1433(5) 0.0949(4) 0.040(2) Uani 1 1 d . . . . .
C2 C -0.0388(4) 0.1307(4) 0.1638(4) 0.0310(19) Uani 1 1 d . . . . .
C13 C 0.1201(4) 0.1058(5) 0.3625(4) 0.036(2) Uani 1 1 d . . . . .
F8 F 0.3730(4) 0.1353(3) 0.1013(3) 0.076(2) Uani 1 1 d . . . . .
C32 C 0.2673(4) -0.0645(4) 0.4614(4) 0.0315(19) Uani 1 1 d . . . . .
O3 O 0.1221(3) -0.0721(3) 0.1916(3) 0.0326(14) Uani 1 1 d . . . . .
C6 C 0.0618(4) 0.0685(4) 0.1906(4) 0.0290(19) Uani 1 1 d . . . . .
H6 H 0.0444 0.0227 0.1919 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0771(4) 0.0553(5) 0.3860(4) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.0476 0.0700 0.4155 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0765(4) -0.0158(5) 0.3670(4) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.3709(4) 0.0414(4) 0.2016(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.4098 0.0486 0.1821 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0706(4) 0.1852(4) 0.1804(4) 0.0303(19) Uani 1 1 d . . . . .
H4 H 0.0616 0.2334 0.1734 0.036 Uiso 1 1 calc R U . . .
F14 F 0.0754(3) 0.1906(3) 0.4344(3) 0.078(2) Uani 1 1 d . . . . .
C8 C 0.1249(4) -0.1150(4) 0.1473(4) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.3686(4) 0.0740(4) 0.3792(4) 0.0315(19) Uani 1 1 d . . . . .
C25 C 0.1407(4) -0.3133(4) 0.3271(4) 0.0273(18) Uani 1 1 d . . . . .
C10 C 0.2388(4) -0.1088(4) 0.1271(4) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.0601(5) -0.1477(5) 0.1283(4) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.1273(4) 0.1573(4) 0.1954(4) 0.0299(19) Uani 1 1 d . . . . .
H5 H 0.1645 0.1835 0.2009 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3350(4) -0.0797(4) 0.4880(4) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.2262(4) -0.0184(5) 0.5039(4) 0.039(2) Uani 1 1 d . . . . .
H34A H 0.2495 0.0237 0.5158 0.059 Uiso 1 1 calc R U . . .
H34B H 0.2151 -0.0454 0.5402 0.059 Uiso 1 1 calc R U . . .
H34C H 0.1881 -0.0045 0.4825 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3398(5) -0.0824(5) 0.5581(4) 0.045(2) Uani 1 1 d . . . . .
H31A H 0.3830 -0.0922 0.5699 0.068 Uiso 1 1 calc R U . . .
H31B H 0.3125 -0.1195 0.5737 0.068 Uiso 1 1 calc R U . . .
H31C H 0.3269 -0.0371 0.5751 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3364(5) 0.1529(5) 0.1489(5) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.1186(5) 0.1820(5) 0.3900(4) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.3686(4) -0.1441(5) 0.4598(4) 0.040(2) Uani 1 1 d . . . . .
H30A H 0.3671 -0.1407 0.4155 0.060 Uiso 1 1 calc R U . . .
H30B H 0.3478 -0.1873 0.4729 0.060 Uiso 1 1 calc R U . . .
H30C H 0.4122 -0.1448 0.4732 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1787(4) -0.1381(4) 0.1152(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.1746 -0.1736 0.0852 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2609(4) -0.1906(4) 0.2765(4) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.3014 -0.1763 0.2643 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3304(4) 0.1304(4) 0.3581(4) 0.0263(18) Uani 1 1 d . . . . .
H28 H 0.2866 0.1301 0.3647 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2309(4) -0.1300(4) 0.4399(4) 0.039(2) Uani 1 1 d . . . . .
H33A H 0.1917 -0.1152 0.4208 0.058 Uiso 1 1 calc R U . . .
H33B H 0.2217 -0.1601 0.4748 0.058 Uiso 1 1 calc R U . . .
H33C H 0.2561 -0.1560 0.4104 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0760(4) 0.1869(4) 0.1860(4) 0.0289(19) Uani 1 1 d . . . . .
H3 H -0.0579 0.2238 0.2090 0.035 Uiso 1 1 calc R U . . .
O1 O 0.1615(3) 0.0971(3) 0.3219(3) 0.0334(14) Uani 1 1 d . . . . .
O2 O 0.1093(3) -0.0434(3) 0.3254(3) 0.0327(13) Uani 1 1 d . . . . .
N1 N 0.0277(3) 0.1289(3) 0.1773(3) 0.0281(15) Uani 1 1 d . . . . .
C20 C 0.3629(4) -0.0179(4) 0.2411(4) 0.0320(19) Uani 1 1 d . U . . .
C21 C 0.4191(4) -0.0698(4) 0.2507(4) 0.037(2) Uani 1 1 d . . . . .
F12 F 0.4756(2) -0.0425(3) 0.2339(3) 0.0489(14) Uani 1 1 d . . . . .
F10 F 0.4104(2) -0.1293(3) 0.2173(3) 0.0512(14) Uani 1 1 d . . . . .
F16 F -0.0244(3) -0.0405(3) 0.4121(3) 0.0646(17) Uani 1 1 d . . . . .
F18 F 0.0578(3) -0.0808(4) 0.4589(3) 0.073(2) Uani 1 1 d . . . . .
F17 F 0.0265(3) -0.1297(3) 0.3751(3) 0.0558(15) Uani 1 1 d . . . . .
C16 C 0.0334(4) -0.0678(5) 0.4041(5) 0.042(2) 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
Nd1 O6 2.462(6) . ?
Nd1 O5 2.468(6) . ?
Nd1 O2 2.479(6) . ?
Nd1 O3 2.497(5) . ?
Nd1 O4 2.503(6) . ?
Nd1 O7 2.509(5) . ?
Nd1 O1 2.517(6) . ?
Nd1 N3 2.617(6) . ?
Nd1 N2 2.657(7) . ?
O6 C20 1.250(10) . ?
O4 C10 1.252(10) . ?
F1 C7 1.342(11) . ?
O7 N5 1.298(8) . ?
N3 C22 1.316(10) . ?
N3 C23 1.390(10) . ?
N2 C6 1.315(10) . ?
N2 C5 1.402(10) . ?
N5 C26 1.328(10) . ?
N5 C32 1.514(10) . ?
F2 C7 1.341(11) . ?
O5 C18 1.256(10) . ?
F9 C17 1.317(10) . ?
F6 C11 1.324(10) . ?
N6 O8 1.270(8) . ?
N6 C26 1.353(10) . ?
N6 C29 1.506(10) . ?
F15 C12 1.324(11) . ?
N4 C22 1.351(10) . ?
N4 C24 1.396(10) . ?
N4 C25 1.437(10) . ?
F13 C12 1.329(11) . ?
C18 C19 1.378(12) . ?
C18 C17 1.539(13) . ?
F3 C7 1.316(10) . ?
F4 C11 1.331(10) . ?
C26 C27 1.481(11) . ?
F11 C21 1.321(10) . ?
C22 H22 0.9300 . ?
C24 C23 1.342(11) . ?
C24 H24 0.9300 . ?
F5 C11 1.336(10) . ?
F7 C17 1.306(11) . ?
C1 C2 1.386(11) . ?
C1 C27 1.395(11) 6_556 ?
C1 H1 0.9300 . ?
C11 C10 1.538(12) . ?
C2 C3 1.393(11) . ?
C2 N1 1.429(10) . ?
C13 O1 1.245(10) . ?
C13 C14 1.402(12) . ?
C13 C12 1.541(12) . ?
F8 C17 1.326(11) . ?
C32 C33 1.514(11) . ?
C32 C34 1.527(12) . ?
C32 C29 1.558(12) . ?
O3 C8 1.249(10) . ?
C6 N1 1.365(10) . ?
C6 H6 0.9300 . ?
C14 C15 1.387(12) . ?
C14 H14 0.9300 . ?
C15 O2 1.245(10) . ?
C15 C16 1.549(13) . ?
C19 C20 1.408(12) . ?
C19 H19 0.9300 . ?
C4 C5 1.340(11) . ?
C4 N1 1.385(10) . ?
C4 H4 0.9300 . ?
F14 C12 1.329(11) . ?
C8 C9 1.395(12) . ?
C8 C7 1.547(12) . ?
C27 C1 1.395(11) 6_656 ?
C27 C28 1.401(11) . ?
C25 C28 1.386(11) 7_655 ?
C25 C3 1.387(11) 4_545 ?
C10 C9 1.400(12) . ?
C5 H5 0.9300 . ?
C29 C31 1.519(12) . ?
C29 C30 1.521(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C28 C25 1.386(11) 7_665 ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C3 C25 1.387(11) 4 ?
C3 H3 0.9300 . ?
C20 C21 1.540(11) . ?
C21 F10 1.338(10) . ?
C21 F12 1.340(10) . ?
F16 C16 1.327(10) . ?
F18 C16 1.313(11) . ?
F17 C16 1.324(11) . ?

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
O6 Nd1 O5 69.54(18) . . ?
O6 Nd1 O2 129.21(18) . . ?
O5 Nd1 O2 149.24(18) . . ?
O6 Nd1 O3 126.18(18) . . ?
O5 Nd1 O3 118.78(19) . . ?
O2 Nd1 O3 72.79(19) . . ?
O6 Nd1 O4 65.35(19) . . ?
O5 Nd1 O4 72.84(19) . . ?
O2 Nd1 O4 134.61(18) . . ?
O3 Nd1 O4 67.68(19) . . ?
O6 Nd1 O7 65.99(18) . . ?
O5 Nd1 O7 98.04(18) . . ?
O2 Nd1 O7 74.57(18) . . ?
O3 Nd1 O7 143.15(18) . . ?
O4 Nd1 O7 130.54(18) . . ?
O6 Nd1 O1 115.30(18) . . ?
O5 Nd1 O1 80.64(19) . . ?
O2 Nd1 O1 69.31(18) . . ?
O3 Nd1 O1 118.53(18) . . ?
O4 Nd1 O1 151.33(18) . . ?
O7 Nd1 O1 63.20(17) . . ?
O6 Nd1 N3 72.91(19) . . ?
O5 Nd1 N3 138.04(19) . . ?
O2 Nd1 N3 71.68(19) . . ?
O3 Nd1 N3 70.93(19) . . ?
O4 Nd1 N3 75.03(19) . . ?
O7 Nd1 N3 82.99(19) . . ?
O1 Nd1 N3 133.55(19) . . ?
O6 Nd1 N2 141.35(19) . . ?
O5 Nd1 N2 72.44(19) . . ?
O2 Nd1 N2 88.15(19) . . ?
O3 Nd1 N2 68.29(19) . . ?
O4 Nd1 N2 97.02(19) . . ?
O7 Nd1 N2 127.19(18) . . ?
O1 Nd1 N2 64.00(19) . . ?
N3 Nd1 N2 138.3(2) . . ?
C20 O6 Nd1 133.7(5) . . ?
C10 O4 Nd1 135.7(5) . . ?
N5 O7 Nd1 147.6(4) . . ?
C22 N3 C23 105.3(6) . . ?
C22 N3 Nd1 125.0(5) . . ?
C23 N3 Nd1 129.7(5) . . ?
C6 N2 C5 104.9(7) . . ?
C6 N2 Nd1 123.2(5) . . ?
C5 N2 Nd1 128.8(5) . . ?
O7 N5 C26 127.5(6) . . ?
O7 N5 C32 119.5(6) . . ?
C26 N5 C32 111.5(6) . . ?
C18 O5 Nd1 132.9(5) . . ?
O8 N6 C26 127.2(7) . . ?
O8 N6 C29 121.6(6) . . ?
C26 N6 C29 110.9(6) . . ?
C22 N4 C24 107.3(6) . . ?
C22 N4 C25 125.9(7) . . ?
C24 N4 C25 126.8(6) . . ?
O5 C18 C19 129.0(8) . . ?
O5 C18 C17 114.7(8) . . ?
C19 C18 C17 116.3(8) . . ?
N5 C26 N6 110.0(7) . . ?
N5 C26 C27 127.4(7) . . ?
N6 C26 C27 122.6(7) . . ?
N3 C22 N4 111.4(7) . . ?
N3 C22 H22 124.3 . . ?
N4 C22 H22 124.3 . . ?
C23 C24 N4 105.3(7) . . ?
C23 C24 H24 127.4 . . ?
N4 C24 H24 127.4 . . ?
C2 C1 C27 119.3(8) . 6_556 ?
C2 C1 H1 120.4 . . ?
C27 C1 H1 120.4 6_556 . ?
F6 C11 F4 107.7(8) . . ?
F6 C11 F5 107.3(8) . . ?
F4 C11 F5 106.3(7) . . ?
F6 C11 C10 112.1(7) . . ?
F4 C11 C10 110.8(7) . . ?
F5 C11 C10 112.3(8) . . ?
C1 C2 C3 121.1(8) . . ?
C1 C2 N1 119.1(7) . . ?
C3 C2 N1 119.7(7) . . ?
O1 C13 C14 128.0(8) . . ?
O1 C13 C12 114.1(8) . . ?
C14 C13 C12 117.9(8) . . ?
C33 C32 N5 111.3(7) . . ?
C33 C32 C34 110.7(7) . . ?
N5 C32 C34 104.9(6) . . ?
C33 C32 C29 115.3(7) . . ?
N5 C32 C29 100.3(6) . . ?
C34 C32 C29 113.3(7) . . ?
C8 O3 Nd1 136.3(6) . . ?
N2 C6 N1 112.1(7) . . ?
N2 C6 H6 123.9 . . ?
N1 C6 H6 123.9 . . ?
C15 C14 C13 122.8(8) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
O2 C15 C14 127.2(8) . . ?
O2 C15 C16 115.9(8) . . ?
C14 C15 C16 116.8(8) . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C5 C4 N1 107.0(7) . . ?
C5 C4 H4 126.5 . . ?
N1 C4 H4 126.5 . . ?
O3 C8 C9 128.2(8) . . ?
O3 C8 C7 114.5(8) . . ?
C9 C8 C7 117.2(8) . . ?
C1 C27 C28 120.6(8) 6_656 . ?
C1 C27 C26 118.7(7) 6_656 . ?
C28 C27 C26 120.6(7) . . ?
C28 C25 C3 121.9(7) 7_655 4_545 ?
C28 C25 N4 118.2(7) 7_655 . ?
C3 C25 N4 119.8(7) 4_545 . ?
O4 C10 C9 126.4(8) . . ?
O4 C10 C11 116.0(8) . . ?
C9 C10 C11 117.6(7) . . ?
F3 C7 F2 107.9(8) . . ?
F3 C7 F1 108.4(8) . . ?
F2 C7 F1 107.7(8) . . ?
F3 C7 C8 114.4(8) . . ?
F2 C7 C8 109.1(7) . . ?
F1 C7 C8 109.3(8) . . ?
C4 C5 N2 109.9(7) . . ?
C4 C5 H5 125.0 . . ?
N2 C5 H5 125.0 . . ?
N6 C29 C31 108.8(7) . . ?
N6 C29 C30 105.9(7) . . ?
C31 C29 C30 110.0(7) . . ?
N6 C29 C32 100.6(6) . . ?
C31 C29 C32 115.7(8) . . ?
C30 C29 C32 114.8(7) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F7 C17 F9 107.5(8) . . ?
F7 C17 F8 105.5(8) . . ?
F9 C17 F8 106.3(8) . . ?
F7 C17 C18 113.2(8) . . ?
F9 C17 C18 111.0(8) . . ?
F8 C17 C18 112.9(8) . . ?
F15 C12 F13 107.2(8) . . ?
F15 C12 F14 108.1(8) . . ?
F13 C12 F14 108.0(8) . . ?
F15 C12 C13 109.4(8) . . ?
F13 C12 C13 110.1(7) . . ?
F14 C12 C13 113.8(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C24 C23 N3 110.8(7) . . ?
C24 C23 H23 124.6 . . ?
N3 C23 H23 124.6 . . ?
C25 C28 C27 118.4(8) 7_665 . ?
C25 C28 H28 120.8 7_665 . ?
C27 C28 H28 120.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C3 C2 118.5(8) 4 . ?
C25 C3 H3 120.8 4 . ?
C2 C3 H3 120.8 . . ?
C13 O1 Nd1 135.1(5) . . ?
C15 O2 Nd1 137.2(5) . . ?
C6 N1 C4 106.0(7) . . ?
C6 N1 C2 125.1(7) . . ?
C4 N1 C2 128.9(7) . . ?
O6 C20 C19 127.9(8) . . ?
O6 C20 C21 113.1(7) . . ?
C19 C20 C21 119.0(7) . . ?
F11 C21 F10 107.4(7) . . ?
F11 C21 F12 108.1(8) . . ?
F10 C21 F12 107.0(7) . . ?
F11 C21 C20 110.2(7) . . ?
F10 C21 C20 110.1(7) . . ?
F12 C21 C20 113.8(7) . . ?
F18 C16 F17 108.0(8) . . ?
F18 C16 F16 108.0(8) . . ?
F17 C16 F16 107.2(8) . . ?
F18 C16 C15 110.8(8) . . ?
F17 C16 C15 111.5(8) . . ?
F16 C16 C15 111.1(8) . . ?

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
Nd1 O7 N5 C26 81.7(11) . . . . ?
Nd1 O7 N5 C32 -113.4(8) . . . . ?
Nd1 O5 C18 C19 -19.2(14) . . . . ?
Nd1 O5 C18 C17 161.2(5) . . . . ?
O7 N5 C26 N6 174.8(7) . . . . ?
C32 N5 C26 N6 8.9(9) . . . . ?
O7 N5 C26 C27 -2.8(13) . . . . ?
C32 N5 C26 C27 -168.7(7) . . . . ?
O8 N6 C26 N5 -177.0(7) . . . . ?
C29 N6 C26 N5 9.2(9) . . . . ?
O8 N6 C26 C27 0.8(12) . . . . ?
C29 N6 C26 C27 -173.0(7) . . . . ?
C23 N3 C22 N4 1.0(9) . . . . ?
Nd1 N3 C22 N4 -178.6(5) . . . . ?
C24 N4 C22 N3 -0.2(9) . . . . ?
C25 N4 C22 N3 178.1(7) . . . . ?
C22 N4 C24 C23 -0.7(9) . . . . ?
C25 N4 C24 C23 -179.0(7) . . . . ?
C27 C1 C2 C3 -1.5(12) 6_556 . . . ?
C27 C1 C2 N1 176.0(7) 6_556 . . . ?
O7 N5 C32 C33 48.4(9) . . . . ?
C26 N5 C32 C33 -144.5(7) . . . . ?
O7 N5 C32 C34 -71.4(8) . . . . ?
C26 N5 C32 C34 95.7(8) . . . . ?
O7 N5 C32 C29 170.9(6) . . . . ?
C26 N5 C32 C29 -21.9(8) . . . . ?
C5 N2 C6 N1 0.7(9) . . . . ?
Nd1 N2 C6 N1 162.4(5) . . . . ?
O1 C13 C14 C15 2.2(16) . . . . ?
C12 C13 C14 C15 -176.5(9) . . . . ?
C13 C14 C15 O2 -5.2(16) . . . . ?
C13 C14 C15 C16 170.9(9) . . . . ?
O5 C18 C19 C20 -1.1(14) . . . . ?
C17 C18 C19 C20 178.5(8) . . . . ?
Nd1 O3 C8 C9 -6.5(14) . . . . ?
Nd1 O3 C8 C7 171.3(5) . . . . ?
N5 C26 C27 C1 -145.6(8) . . . 6_656 ?
N6 C26 C27 C1 37.0(11) . . . 6_656 ?
N5 C26 C27 C28 37.9(12) . . . . ?
N6 C26 C27 C28 -139.5(8) . . . . ?
C22 N4 C25 C28 -153.1(8) . . . 7_655 ?
C24 N4 C25 C28 24.9(11) . . . 7_655 ?
C22 N4 C25 C3 29.0(12) . . . 4_545 ?
C24 N4 C25 C3 -153.0(8) . . . 4_545 ?
Nd1 O4 C10 C9 24.7(13) . . . . ?
Nd1 O4 C10 C11 -151.9(6) . . . . ?
F6 C11 C10 O4 -31.3(11) . . . . ?
F4 C11 C10 O4 89.0(9) . . . . ?
F5 C11 C10 O4 -152.2(7) . . . . ?
F6 C11 C10 C9 151.7(8) . . . . ?
F4 C11 C10 C9 -88.0(10) . . . . ?
F5 C11 C10 C9 30.8(11) . . . . ?
O3 C8 C7 F3 -176.9(8) . . . . ?
C9 C8 C7 F3 1.2(12) . . . . ?
O3 C8 C7 F2 62.3(10) . . . . ?
C9 C8 C7 F2 -119.7(8) . . . . ?
O3 C8 C7 F1 -55.2(10) . . . . ?
C9 C8 C7 F1 122.8(8) . . . . ?
N1 C4 C5 N2 0.7(10) . . . . ?
C6 N2 C5 C4 -0.9(9) . . . . ?
Nd1 N2 C5 C4 -161.1(5) . . . . ?
O8 N6 C29 C31 41.7(10) . . . . ?
C26 N6 C29 C31 -144.1(7) . . . . ?
O8 N6 C29 C30 -76.5(9) . . . . ?
C26 N6 C29 C30 97.6(8) . . . . ?
O8 N6 C29 C32 163.7(7) . . . . ?
C26 N6 C29 C32 -22.1(8) . . . . ?
C33 C32 C29 N6 144.0(7) . . . . ?
N5 C32 C29 N6 24.4(7) . . . . ?
C34 C32 C29 N6 -86.9(8) . . . . ?
C33 C32 C29 C31 -99.0(9) . . . . ?
N5 C32 C29 C31 141.4(7) . . . . ?
C34 C32 C29 C31 30.0(10) . . . . ?
C33 C32 C29 C30 30.9(10) . . . . ?
N5 C32 C29 C30 -88.7(8) . . . . ?
C34 C32 C29 C30 159.9(7) . . . . ?
O5 C18 C17 F7 -21.8(12) . . . . ?
C19 C18 C17 F7 158.5(8) . . . . ?
O5 C18 C17 F9 99.2(9) . . . . ?
C19 C18 C17 F9 -80.5(10) . . . . ?
O5 C18 C17 F8 -141.6(8) . . . . ?
C19 C18 C17 F8 38.8(11) . . . . ?
O1 C13 C12 F15 -57.5(10) . . . . ?
C14 C13 C12 F15 121.4(9) . . . . ?
O1 C13 C12 F13 60.1(11) . . . . ?
C14 C13 C12 F13 -121.1(9) . . . . ?
O1 C13 C12 F14 -178.5(8) . . . . ?
C14 C13 C12 F14 0.4(13) . . . . ?
O3 C8 C9 C10 -5.6(14) . . . . ?
C7 C8 C9 C10 176.7(8) . . . . ?
O4 C10 C9 C8 -3.4(14) . . . . ?
C11 C10 C9 C8 173.2(8) . . . . ?
N4 C24 C23 N3 1.3(9) . . . . ?
C22 N3 C23 C24 -1.5(10) . . . . ?
Nd1 N3 C23 C24 178.1(5) . . . . ?
C1 C27 C28 C25 0.1(12) 6_656 . . 7_665 ?
C26 C27 C28 C25 176.6(7) . . . 7_665 ?
C1 C2 C3 C25 -1.6(12) . . . 4 ?
N1 C2 C3 C25 -179.0(7) . . . 4 ?
C14 C13 O1 Nd1 -2.6(14) . . . . ?
C12 C13 O1 Nd1 176.1(6) . . . . ?
C14 C15 O2 Nd1 8.9(15) . . . . ?
C16 C15 O2 Nd1 -167.2(6) . . . . ?
N2 C6 N1 C4 -0.3(9) . . . . ?
N2 C6 N1 C2 -179.8(7) . . . . ?
C5 C4 N1 C6 -0.3(9) . . . . ?
C5 C4 N1 C2 179.2(8) . . . . ?
C1 C2 N1 C6 -35.8(12) . . . . ?
C3 C2 N1 C6 141.8(8) . . . . ?
C1 C2 N1 C4 144.9(8) . . . . ?
C3 C2 N1 C4 -37.6(12) . . . . ?
Nd1 O6 C20 C19 19.1(13) . . . . ?
Nd1 O6 C20 C21 -159.4(5) . . . . ?
C18 C19 C20 O6 1.3(14) . . . . ?
C18 C19 C20 C21 179.8(8) . . . . ?
O6 C20 C21 F11 -42.1(10) . . . . ?
C19 C20 C21 F11 139.3(8) . . . . ?
O6 C20 C21 F10 76.3(9) . . . . ?
C19 C20 C21 F10 -102.4(9) . . . . ?
O6 C20 C21 F12 -163.6(7) . . . . ?
C19 C20 C21 F12 17.7(11) . . . . ?
O2 C15 C16 F18 104.1(9) . . . . ?
C14 C15 C16 F18 -72.3(11) . . . . ?
O2 C15 C16 F17 -16.2(11) . . . . ?
C14 C15 C16 F17 167.3(8) . . . . ?
O2 C15 C16 F16 -135.8(8) . . . . ?
C14 C15 C16 F16 47.8(11) . . . . ?

_refine_diff_density_max         2.918
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2369555'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 Dy F18 N6 O10'
_chemical_formula_weight         1241.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8966(11)
_cell_length_b                   18.2508(10)
_cell_length_c                   23.5379(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9406.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    113
_cell_measurement_reflns_used    27144
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             4912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.720
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114844
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10764
_reflns_number_gt                9304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0511P)²+13.4958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10764
_refine_ls_number_parameters     690
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.072
_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
Dy1 Dy -0.18678(2) 0.42536(2) -0.28992(2) 0.01704(5) Uani 1 1 d . . . . .
F8 F -0.40135(8) 0.35028(12) -0.34141(8) 0.0414(5) Uani 1 1 d . . . . .
F7 F -0.44699(8) 0.39544(12) -0.26821(9) 0.0377(4) Uani 1 1 d . . . . .
F14 F -0.15587(18) 0.63085(17) -0.43420(14) 0.0917(10) Uani 1 1 d . . . . .
F13 F -0.12281(15) 0.67591(12) -0.36085(13) 0.0804(9) Uani 1 1 d . . . . .
F16 F 0.05536(9) 0.42809(13) -0.35622(10) 0.0504(6) Uani 1 1 d . . . . .
F15 F -0.05975(15) 0.64204(15) -0.42519(17) 0.1116(15) Uani 1 1 d . . . . .
F5 F -0.03611(9) 0.24856(12) -0.20730(8) 0.0411(5) Uani 1 1 d . . . . .
F4 F -0.02595(8) 0.32824(11) -0.14093(9) 0.0386(4) Uani 1 1 d . . . . .
F17 F 0.00745(10) 0.32604(12) -0.35333(12) 0.0586(7) Uani 1 1 d . . . . .
F10 F -0.27108(18) 0.64961(16) -0.20415(15) 0.1000(13) Uani 1 1 d . . . . .
F6 F -0.07400(9) 0.22804(11) -0.12478(9) 0.0429(5) Uani 1 1 d . . . . .
F9 F -0.38312(9) 0.30685(11) -0.25845(10) 0.0468(5) Uani 1 1 d . . . . .
F2 F -0.30327(17) 0.41414(18) -0.10817(15) 0.0959(13) Uani 1 1 d . . . . .
F12 F -0.3004(2) 0.57526(15) -0.14480(12) 0.0954(13) Uani 1 1 d . . . . .
F11 F -0.36237(14) 0.6246(2) -0.20046(16) 0.1094(15) Uani 1 1 d . U . . .
F1 F -0.32564(14) 0.3118(3) -0.14137(15) 0.1117(15) Uani 1 1 d . . . . .
F18 F 0.01283(11) 0.38675(15) -0.43136(10) 0.0602(7) Uani 1 1 d . . . . .
F3 F -0.26812(12) 0.31825(18) -0.07056(11) 0.0776(9) Uani 1 1 d . . . . .
O7 O -0.20951(11) 0.40545(13) -0.39066(9) 0.0318(5) Uani 1 1 d D . . . .
H7A H -0.2360 0.4371 -0.4021 0.048 Uiso 1 1 d R U . . .
O5 O -0.15821(10) 0.53093(11) -0.34725(9) 0.0281(4) Uani 1 1 d . . . . .
O4 O -0.11760(8) 0.35606(10) -0.22722(8) 0.0219(4) Uani 1 1 d . . . . .
O3 O -0.23542(9) 0.39469(11) -0.20207(9) 0.0275(4) Uani 1 1 d . . . . .
O1 O -0.24605(9) 0.52744(10) -0.25820(9) 0.0252(4) Uani 1 1 d . . . . .
O6 O -0.09255(8) 0.39794(10) -0.33479(8) 0.0226(4) Uani 1 1 d . . . . .
O2 O -0.29280(9) 0.40148(11) -0.30587(9) 0.0258(4) Uani 1 1 d . . . . .
N2 N -0.11723(10) 0.51324(12) -0.23508(10) 0.0223(5) Uani 1 1 d . . . . .
N1 N -0.03356(11) 0.56038(12) -0.19691(10) 0.0222(5) Uani 1 1 d . . . . .
N3 N -0.19429(10) 0.29048(12) -0.30989(11) 0.0238(5) Uani 1 1 d . . . . .
N4 N -0.16100(10) 0.18066(12) -0.33480(10) 0.0231(5) Uani 1 1 d . . . . .
C16 C -0.06420(13) 0.49831(15) -0.21170(11) 0.0226(5) Uani 1 1 d . . . . .
H16 H -0.0494 0.4511 -0.2060 0.027 Uiso 1 1 calc R U . . .
C13 C -0.05567(16) 0.50764(18) -0.37620(16) 0.0404(8) Uani 1 1 d . . . . .
H13 H -0.0210 0.5297 -0.3913 0.049 Uiso 1 1 calc R U . . .
C11 C -0.1094(2) 0.6256(2) -0.39684(18) 0.0508(10) Uani 1 1 d . . . . .
C17 C -0.07083(14) 0.61887(15) -0.21215(12) 0.0264(6) Uani 1 1 d . . . . .
H17 H -0.0625 0.6685 -0.2074 0.032 Uiso 1 1 calc R U . . .
C7 C -0.33983(13) 0.42167(15) -0.28011(12) 0.0244(6) Uani 1 1 d . . . . .
C4 C -0.12320(12) 0.31936(14) -0.18272(12) 0.0224(5) Uani 1 1 d . . . . .
C21 C -0.22384(13) 0.17925(15) -0.34090(14) 0.0282(6) Uani 1 1 d . . . . .
H21 H -0.2476 0.1400 -0.3529 0.034 Uiso 1 1 calc R U . . .
C23 C -0.06438(12) 0.11945(14) -0.31797(12) 0.0228(5) Uani 1 1 d . . . . .
H23 H -0.0552 0.1530 -0.2895 0.027 Uiso 1 1 calc R U . . .
C27 C -0.13378(14) 0.07341(14) -0.38933(13) 0.0253(6) Uani 1 1 d . . . . .
H27 H -0.1708 0.0769 -0.4086 0.030 Uiso 1 1 calc R U . . .
C10 C -0.30886(14) 0.5955(2) -0.19603(15) 0.0325(7) Uani 1 1 d . . . . .
C14 C -0.05300(14) 0.43430(16) -0.35972(13) 0.0278(6) Uani 1 1 d . . . . .
C9 C -0.29883(13) 0.53112(15) -0.23788(12) 0.0246(6) Uani 1 1 d . . . . .
C25 C -0.03688(13) 0.01254(14) -0.37344(12) 0.0245(5) Uani 1 1 d . . . . .
H25 H -0.0091 -0.0244 -0.3820 0.029 Uiso 1 1 calc R U . . .
C22 C -0.11897(12) 0.12369(14) -0.34771(12) 0.0236(5) Uani 1 1 d . . . . .
C3 C -0.17448(14) 0.31354(17) -0.14785(13) 0.0298(6) Uani 1 1 d . . . . .
H3 H -0.1739 0.2828 -0.1163 0.036 Uiso 1 1 calc R U . . .
C18 C -0.12132(13) 0.58935(15) -0.23506(13) 0.0257(6) Uani 1 1 d . . . . .
H18 H -0.1543 0.6160 -0.2489 0.031 Uiso 1 1 calc R U . . .
C26 C -0.09250(13) 0.01703(14) -0.40234(12) 0.0241(5) Uani 1 1 d . . . . .
C5 C -0.06465(13) 0.27981(15) -0.16366(12) 0.0268(6) Uani 1 1 d . . . . .
C19 C -0.14592(12) 0.24864(14) -0.31603(12) 0.0239(5) Uani 1 1 d . . . . .
H19 H -0.1062 0.2637 -0.3084 0.029 Uiso 1 1 calc R U . . .
C20 C -0.24362(13) 0.24674(16) -0.32574(14) 0.0297(6) Uani 1 1 d . . . . .
H20 H -0.2842 0.2617 -0.3259 0.036 Uiso 1 1 calc R U . . .
C8 C -0.34753(13) 0.48378(16) -0.24649(12) 0.0266(6) Uani 1 1 d . . . . .
H8 H -0.3852 0.4935 -0.2299 0.032 Uiso 1 1 calc R U . . .
C2 C -0.22664(13) 0.35423(16) -0.16068(12) 0.0283(6) Uani 1 1 d . . . . .
C6 C -0.39365(13) 0.36837(18) -0.28690(13) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.00632(15) 0.39270(19) -0.37541(15) 0.0368(7) Uani 1 1 d . . . . .
C12 C -0.10882(15) 0.54851(17) -0.37057(14) 0.0339(7) Uani 1 1 d . . . . .
C1 C -0.28093(17) 0.3494(2) -0.11935(16) 0.0466(9) Uani 1 1 d . . . . .
N6 N -0.06669(13) -0.08038(13) -0.47404(11) 0.0302(5) Uani 1 1 d . . . . .
O9 O -0.00904(12) -0.08452(14) -0.46587(11) 0.0457(6) Uani 1 1 d . . . . .
N5 N -0.16163(12) -0.04426(14) -0.47195(11) 0.0313(5) Uani 1 1 d . . . . .
C28 C -0.10669(14) -0.03491(15) -0.44790(12) 0.0267(6) Uani 1 1 d . . . . .
C29 C -0.09976(17) -0.13449(17) -0.51119(13) 0.0363(7) Uani 1 1 d . . . . .
C32 C -0.15742(17) -0.09059(19) -0.52476(14) 0.0365(7) Uani 1 1 d . . . . .
O8 O -0.21203(11) -0.01311(13) -0.45808(10) 0.0385(5) Uani 1 1 d . . . . .
C31 C -0.0605(2) -0.1563(2) -0.56134(15) 0.0490(9) Uani 1 1 d . . . . .
H31A H -0.0476 -0.1132 -0.5813 0.074 Uiso 1 1 calc R U . . .
H31B H -0.0838 -0.1870 -0.5865 0.074 Uiso 1 1 calc R U . . .
H31C H -0.0254 -0.1827 -0.5481 0.074 Uiso 1 1 calc R U . . .
C34 C -0.1487(2) -0.0366(2) -0.57398(15) 0.0495(9) Uani 1 1 d . . . . .
H34A H -0.1828 -0.0037 -0.5755 0.074 Uiso 1 1 calc R U . . .
H34B H -0.1459 -0.0632 -0.6091 0.074 Uiso 1 1 calc R U . . .
H34C H -0.1118 -0.0092 -0.5682 0.074 Uiso 1 1 calc R U . . .
C30 C -0.1119(3) -0.20231(19) -0.47364(17) 0.0594(12) Uani 1 1 d . . . . .
H30A H -0.0742 -0.2188 -0.4572 0.089 Uiso 1 1 calc R U . . .
H30B H -0.1291 -0.2407 -0.4964 0.089 Uiso 1 1 calc R U . . .
H30C H -0.1399 -0.1896 -0.4439 0.089 Uiso 1 1 calc R U . . .
C33 C -0.2162(2) -0.1343(3) -0.53230(17) 0.0566(11) Uani 1 1 d . . . . .
H33A H -0.2234 -0.1633 -0.4989 0.085 Uiso 1 1 calc R U . . .
H33B H -0.2123 -0.1659 -0.5647 0.085 Uiso 1 1 calc R U . . .
H33C H -0.2497 -0.1012 -0.5380 0.085 Uiso 1 1 calc R U . . .
C24 C -0.02373(13) 0.06387(14) -0.33176(12) 0.0222(5) Uani 1 1 d . . . . .
C36 C -0.3887(2) -0.1120(3) -0.52302(16) 0.0558(11) Uani 1 1 d . . . . .
H36A H -0.4305 -0.1232 -0.5334 0.067 Uiso 1 1 calc R U . . .
H36B H -0.3618 -0.1330 -0.5515 0.067 Uiso 1 1 calc R U . . .
C35 C -0.3797(2) -0.0309(2) -0.52017(19) 0.0630(12) Uani 1 1 d . . . . .
H35A H -0.3875 -0.0098 -0.5568 0.094 Uiso 1 1 calc R U . . .
H35B H -0.3384 -0.0204 -0.5090 0.094 Uiso 1 1 calc R U . . .
H35C H -0.4074 -0.0104 -0.4928 0.094 Uiso 1 1 calc R U . . .
O1C O -0.37533(19) -0.14171(18) -0.46958(13) 0.0758(11) Uani 1 1 d . . . . .
C37A C -0.3999(5) -0.2140(4) -0.4638(3) 0.050(3) Uani 0.534(17) 1 d . . P A 1
H37A H -0.4350 -0.2207 -0.4885 0.060 Uiso 0.534(17) 1 calc R U P A 1
H37B H -0.4121 -0.2235 -0.4249 0.060 Uiso 0.534(17) 1 calc R U P A 1
C38A C -0.3484(7) -0.2627(7) -0.4811(5) 0.074(4) Uani 0.543(15) 1 d . . P A 1
H38A H -0.3321 -0.2462 -0.5168 0.112 Uiso 0.543(15) 1 calc R U P A 1
H38B H -0.3631 -0.3120 -0.4851 0.112 Uiso 0.543(15) 1 calc R U P A 1
H38C H -0.3171 -0.2612 -0.4527 0.112 Uiso 0.543(15) 1 calc R U P A 1
C37B C -0.3560(6) -0.2249(7) -0.4743(5) 0.051(3) Uani 0.466(17) 1 d . . P A 2
H37C H -0.3318 -0.2327 -0.5083 0.061 Uiso 0.466(17) 1 calc R U P A 2
H37D H -0.3318 -0.2390 -0.4416 0.061 Uiso 0.466(17) 1 calc R U P A 2
C38B C -0.4129(5) -0.2693(7) -0.4769(5) 0.071(4) Uani 0.457(15) 1 d . . P A 2
H38D H -0.4376 -0.2530 -0.5081 0.107 Uiso 0.457(15) 1 calc R U P A 2
H38E H -0.4352 -0.2636 -0.4420 0.107 Uiso 0.457(15) 1 calc R U P A 2
H38F H -0.4026 -0.3200 -0.4821 0.107 Uiso 0.457(15) 1 calc R U P A 2
H7B H -0.180(2) 0.407(5) -0.414(3) 0.15(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.3712(18) . ?
Dy1 O1 2.3902(18) . ?
Dy1 O2 2.392(2) . ?
Dy1 O3 2.392(2) . ?
Dy1 O5 2.4339(19) . ?
Dy1 O7 2.450(2) . ?
Dy1 O4 2.4643(18) . ?
Dy1 N3 2.512(2) . ?
Dy1 N2 2.561(2) . ?
F8 C6 1.335(4) . ?
F7 C6 1.342(3) . ?
F14 C11 1.349(6) . ?
F13 C11 1.284(5) . ?
F16 C15 1.332(4) . ?
F15 C11 1.310(4) . ?
F5 C5 1.331(3) . ?
F4 C5 1.336(3) . ?
F17 C15 1.323(4) . ?
F10 C10 1.302(5) . ?
F6 C5 1.331(3) . ?
F9 C6 1.327(4) . ?
F2 C1 1.306(5) . ?
F12 C10 1.275(4) . ?
F11 C10 1.291(4) . ?
F1 C1 1.303(5) . ?
F18 C15 1.329(4) . ?
F3 C1 1.312(4) . ?
O7 H7A 0.8621 . ?
O7 H7B 0.853(10) . ?
O5 C12 1.254(4) . ?
O4 C4 1.249(3) . ?
O3 C2 1.237(3) . ?
O1 C9 1.253(3) . ?
O6 C14 1.239(3) . ?
O2 C7 1.251(4) . ?
N2 C16 1.314(4) . ?
N2 C18 1.392(3) . ?
N1 C16 1.362(3) . ?
N1 C17 1.391(4) . ?
N1 C24 1.426(3) 4_554 ?
N3 C19 1.314(3) . ?
N3 C20 1.394(4) . ?
N4 C19 1.358(3) . ?
N4 C21 1.384(4) . ?
N4 C22 1.421(3) . ?
C16 H16 0.9300 . ?
C13 C12 1.389(5) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C11 C12 1.537(4) . ?
C17 C18 1.343(4) . ?
C17 H17 0.9300 . ?
C7 C8 1.393(4) . ?
C7 C6 1.536(4) . ?
C4 C3 1.395(4) . ?
C4 C5 1.538(4) . ?
C21 C20 1.354(4) . ?
C21 H21 0.9300 . ?
C23 C22 1.388(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C27 C22 1.381(4) . ?
C27 C26 1.403(4) . ?
C27 H27 0.9300 . ?
C10 C9 1.549(4) . ?
C14 C15 1.549(4) . ?
C9 C8 1.387(4) . ?
C25 C24 1.387(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.9300 . ?
C3 C2 1.395(4) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C26 C28 1.465(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C2 C1 1.539(4) . ?
N6 O9 1.279(4) . ?
N6 C28 1.354(4) . ?
N6 C29 1.505(4) . ?
N5 O8 1.283(4) . ?
N5 C28 1.340(4) . ?
N5 C32 1.506(4) . ?
C29 C31 1.513(5) . ?
C29 C32 1.529(5) . ?
C29 C30 1.544(5) . ?
C32 C33 1.524(5) . ?
C32 C34 1.533(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 N1 1.426(3) 4_544 ?
C36 O1C 1.400(5) . ?
C36 C35 1.495(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1C C37A 1.431(8) . ?
O1C C37B 1.581(13) . ?
C37A C38A 1.493(17) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C37B C38B 1.486(17) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O1 140.91(6) . . ?
O6 Dy1 O2 137.41(7) . . ?
O1 Dy1 O2 70.37(7) . . ?
O6 Dy1 O3 136.30(7) . . ?
O1 Dy1 O3 70.77(7) . . ?
O2 Dy1 O3 70.18(7) . . ?
O6 Dy1 O5 72.33(7) . . ?
O1 Dy1 O5 72.29(7) . . ?
O2 Dy1 O5 107.86(7) . . ?
O3 Dy1 O5 141.15(7) . . ?
O6 Dy1 O7 73.40(7) . . ?
O1 Dy1 O7 107.92(7) . . ?
O2 Dy1 O7 67.90(8) . . ?
O3 Dy1 O7 135.35(8) . . ?
O5 Dy1 O7 68.47(7) . . ?
O6 Dy1 O4 67.89(6) . . ?
O1 Dy1 O4 123.15(7) . . ?
O2 Dy1 O4 126.66(7) . . ?
O3 Dy1 O4 68.65(6) . . ?
O5 Dy1 O4 125.48(7) . . ?
O7 Dy1 O4 128.93(7) . . ?
O6 Dy1 N3 76.51(7) . . ?
O1 Dy1 N3 141.90(7) . . ?
O2 Dy1 N3 74.24(7) . . ?
O3 Dy1 N3 84.45(8) . . ?
O5 Dy1 N3 133.54(8) . . ?
O7 Dy1 N3 70.13(8) . . ?
O4 Dy1 N3 69.47(7) . . ?
O6 Dy1 N2 80.75(7) . . ?
O1 Dy1 N2 71.18(7) . . ?
O2 Dy1 N2 140.40(7) . . ?
O3 Dy1 N2 88.60(8) . . ?
O5 Dy1 N2 68.34(7) . . ?
O7 Dy1 N2 134.56(8) . . ?
O4 Dy1 N2 69.76(7) . . ?
N3 Dy1 N2 138.34(7) . . ?
Dy1 O7 H7A 109.9 . . ?
Dy1 O7 H7B 117(6) . . ?
H7A O7 H7B 106.8 . . ?
C12 O5 Dy1 131.81(19) . . ?
C4 O4 Dy1 135.81(17) . . ?
C2 O3 Dy1 138.67(19) . . ?
C9 O1 Dy1 131.46(18) . . ?
C14 O6 Dy1 134.93(18) . . ?
C7 O2 Dy1 132.03(19) . . ?
C16 N2 C18 105.3(2) . . ?
C16 N2 Dy1 127.37(18) . . ?
C18 N2 Dy1 125.93(18) . . ?
C16 N1 C17 106.5(2) . . ?
C16 N1 C24 126.3(2) . 4_554 ?
C17 N1 C24 127.2(2) . 4_554 ?
C19 N3 C20 105.2(2) . . ?
C19 N3 Dy1 122.51(18) . . ?
C20 N3 Dy1 131.46(18) . . ?
C19 N4 C21 107.0(2) . . ?
C19 N4 C22 125.5(2) . . ?
C21 N4 C22 127.4(2) . . ?
N2 C16 N1 111.7(2) . . ?
N2 C16 H16 124.1 . . ?
N1 C16 H16 124.1 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
F13 C11 F15 111.2(4) . . ?
F13 C11 F14 101.9(4) . . ?
F15 C11 F14 106.1(4) . . ?
F13 C11 C12 113.0(3) . . ?
F15 C11 C12 114.1(3) . . ?
F14 C11 C12 109.5(3) . . ?
C18 C17 N1 106.2(2) . . ?
C18 C17 H17 126.9 . . ?
N1 C17 H17 126.9 . . ?
O2 C7 C8 128.0(3) . . ?
O2 C7 C6 113.2(3) . . ?
C8 C7 C6 118.8(3) . . ?
O4 C4 C3 127.8(3) . . ?
O4 C4 C5 114.5(2) . . ?
C3 C4 C5 117.6(2) . . ?
C20 C21 N4 105.9(2) . . ?
C20 C21 H21 127.1 . . ?
N4 C21 H21 127.1 . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C22 C27 C26 119.4(3) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
F12 C10 F11 109.1(4) . . ?
F12 C10 F10 105.5(3) . . ?
F11 C10 F10 104.6(4) . . ?
F12 C10 C9 111.2(3) . . ?
F11 C10 C9 112.9(3) . . ?
F10 C10 C9 113.1(3) . . ?
O6 C14 C13 128.0(3) . . ?
O6 C14 C15 115.9(3) . . ?
C13 C14 C15 116.1(3) . . ?
O1 C9 C8 128.3(3) . . ?
O1 C9 C10 114.5(3) . . ?
C8 C9 C10 117.2(3) . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C22 C23 121.5(3) . . ?
C27 C22 N4 119.1(2) . . ?
C23 C22 N4 119.4(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C17 C18 N2 110.3(2) . . ?
C17 C18 H18 124.8 . . ?
N2 C18 H18 124.8 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 C28 120.2(3) . . ?
C27 C26 C28 119.8(3) . . ?
F5 C5 F6 107.4(2) . . ?
F5 C5 F4 107.1(2) . . ?
F6 C5 F4 107.0(2) . . ?
F5 C5 C4 111.6(2) . . ?
F6 C5 C4 113.9(2) . . ?
F4 C5 C4 109.6(2) . . ?
N3 C19 N4 111.8(2) . . ?
N3 C19 H19 124.1 . . ?
N4 C19 H19 124.1 . . ?
C21 C20 N3 110.1(2) . . ?
C21 C20 H20 124.9 . . ?
N3 C20 H20 124.9 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O3 C2 C3 128.0(3) . . ?
O3 C2 C1 114.3(3) . . ?
C3 C2 C1 117.7(3) . . ?
F9 C6 F8 107.3(3) . . ?
F9 C6 F7 107.3(3) . . ?
F8 C6 F7 107.2(2) . . ?
F9 C6 C7 110.5(2) . . ?
F8 C6 C7 110.7(2) . . ?
F7 C6 C7 113.6(3) . . ?
F17 C15 F18 108.2(3) . . ?
F17 C15 F16 107.3(3) . . ?
F18 C15 F16 106.8(3) . . ?
F17 C15 C14 111.9(3) . . ?
F18 C15 C14 111.5(3) . . ?
F16 C15 C14 110.9(3) . . ?
O5 C12 C13 128.8(3) . . ?
O5 C12 C11 113.8(3) . . ?
C13 C12 C11 117.4(3) . . ?
F1 C1 F2 106.0(4) . . ?
F1 C1 F3 106.3(4) . . ?
F2 C1 F3 107.2(4) . . ?
F1 C1 C2 111.0(3) . . ?
F2 C1 C2 111.4(3) . . ?
F3 C1 C2 114.4(3) . . ?
O9 N6 C28 127.3(3) . . ?
O9 N6 C29 121.6(3) . . ?
C28 N6 C29 110.8(3) . . ?
O8 N5 C28 127.4(3) . . ?
O8 N5 C32 120.7(3) . . ?
C28 N5 C32 111.4(3) . . ?
N5 C28 N6 108.1(3) . . ?
N5 C28 C26 125.6(3) . . ?
N6 C28 C26 126.3(3) . . ?
N6 C29 C31 110.7(3) . . ?
N6 C29 C32 100.1(2) . . ?
C31 C29 C32 116.3(3) . . ?
N6 C29 C30 106.0(3) . . ?
C31 C29 C30 109.4(3) . . ?
C32 C29 C30 113.4(3) . . ?
N5 C32 C33 109.8(3) . . ?
N5 C32 C29 99.9(2) . . ?
C33 C32 C29 116.6(3) . . ?
N5 C32 C34 105.7(3) . . ?
C33 C32 C34 110.7(3) . . ?
C29 C32 C34 113.1(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 N1 119.2(2) . 4_544 ?
C23 C24 N1 119.1(2) . 4_544 ?
O1C C36 C35 108.4(3) . . ?
O1C C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O1C C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O1C C37A 111.3(4) . . ?
C36 O1C C37B 111.3(5) . . ?
O1C C37A C38A 103.8(8) . . ?
O1C C37A H37A 111.0 . . ?
C38A C37A H37A 111.0 . . ?
O1C C37A H37B 111.0 . . ?
C38A C37A H37B 111.0 . . ?
H37A C37A H37B 109.0 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C38B C37B O1C 107.6(9) . . ?
C38B C37B H37C 110.2 . . ?
O1C C37B H37C 110.2 . . ?
C38B C37B H37D 110.2 . . ?
O1C C37B H37D 110.2 . . ?
H37C C37B H37D 108.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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
C18 N2 C16 N1 -0.4(3) . . . . ?
Dy1 N2 C16 N1 166.60(18) . . . . ?
C17 N1 C16 N2 0.3(3) . . . . ?
C24 N1 C16 N2 176.8(3) 4_554 . . . ?
C16 N1 C17 C18 0.0(3) . . . . ?
C24 N1 C17 C18 -176.5(3) 4_554 . . . ?
Dy1 O2 C7 C8 24.8(4) . . . . ?
Dy1 O2 C7 C6 -153.72(19) . . . . ?
Dy1 O4 C4 C3 -9.6(5) . . . . ?
Dy1 O4 C4 C5 173.89(17) . . . . ?
C19 N4 C21 C20 0.3(3) . . . . ?
C22 N4 C21 C20 -177.2(3) . . . . ?
Dy1 O6 C14 C13 -9.1(5) . . . . ?
Dy1 O6 C14 C15 172.04(19) . . . . ?
C12 C13 C14 O6 -6.4(6) . . . . ?
C12 C13 C14 C15 172.5(3) . . . . ?
Dy1 O1 C9 C8 -27.0(4) . . . . ?
Dy1 O1 C9 C10 150.3(2) . . . . ?
F12 C10 C9 O1 -94.2(4) . . . . ?
F11 C10 C9 O1 142.8(4) . . . . ?
F10 C10 C9 O1 24.2(4) . . . . ?
F12 C10 C9 C8 83.3(4) . . . . ?
F11 C10 C9 C8 -39.7(5) . . . . ?
F10 C10 C9 C8 -158.2(3) . . . . ?
C26 C27 C22 C23 -0.6(4) . . . . ?
C26 C27 C22 N4 180.0(3) . . . . ?
C24 C23 C22 C27 1.3(4) . . . . ?
C24 C23 C22 N4 -179.3(2) . . . . ?
C19 N4 C22 C27 -149.5(3) . . . . ?
C21 N4 C22 C27 27.6(4) . . . . ?
C19 N4 C22 C23 31.1(4) . . . . ?
C21 N4 C22 C23 -151.8(3) . . . . ?
O4 C4 C3 C2 -2.6(5) . . . . ?
C5 C4 C3 C2 173.9(3) . . . . ?
N1 C17 C18 N2 -0.2(3) . . . . ?
C16 N2 C18 C17 0.4(3) . . . . ?
Dy1 N2 C18 C17 -166.87(19) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C26 C28 177.9(3) . . . . ?
C22 C27 C26 C25 -0.4(4) . . . . ?
C22 C27 C26 C28 -177.6(3) . . . . ?
O4 C4 C5 F5 -43.3(3) . . . . ?
C3 C4 C5 F5 139.8(3) . . . . ?
O4 C4 C5 F6 -165.1(2) . . . . ?
C3 C4 C5 F6 18.0(4) . . . . ?
O4 C4 C5 F4 75.1(3) . . . . ?
C3 C4 C5 F4 -101.8(3) . . . . ?
C20 N3 C19 N4 0.0(3) . . . . ?
Dy1 N3 C19 N4 -170.83(18) . . . . ?
C21 N4 C19 N3 -0.2(3) . . . . ?
C22 N4 C19 N3 177.4(3) . . . . ?
N4 C21 C20 N3 -0.3(4) . . . . ?
C19 N3 C20 C21 0.2(4) . . . . ?
Dy1 N3 C20 C21 169.9(2) . . . . ?
O1 C9 C8 C7 2.2(5) . . . . ?
C10 C9 C8 C7 -175.0(3) . . . . ?
O2 C7 C8 C9 -1.1(5) . . . . ?
C6 C7 C8 C9 177.4(3) . . . . ?
Dy1 O3 C2 C3 8.7(5) . . . . ?
Dy1 O3 C2 C1 -171.1(2) . . . . ?
C4 C3 C2 O3 3.4(5) . . . . ?
C4 C3 C2 C1 -176.8(3) . . . . ?
O2 C7 C6 F9 70.6(3) . . . . ?
C8 C7 C6 F9 -108.0(3) . . . . ?
O2 C7 C6 F8 -48.1(3) . . . . ?
C8 C7 C6 F8 133.2(3) . . . . ?
O2 C7 C6 F7 -168.8(3) . . . . ?
C8 C7 C6 F7 12.6(4) . . . . ?
O6 C14 C15 F17 -7.3(4) . . . . ?
C13 C14 C15 F17 173.7(3) . . . . ?
O6 C14 C15 F18 114.0(3) . . . . ?
C13 C14 C15 F18 -65.0(4) . . . . ?
O6 C14 C15 F16 -127.1(3) . . . . ?
C13 C14 C15 F16 53.9(4) . . . . ?
Dy1 O5 C12 C13 8.3(6) . . . . ?
Dy1 O5 C12 C11 -172.9(2) . . . . ?
C14 C13 C12 O5 6.4(6) . . . . ?
C14 C13 C12 C11 -172.4(4) . . . . ?
F13 C11 C12 O5 56.8(5) . . . . ?
F15 C11 C12 O5 -174.8(4) . . . . ?
F14 C11 C12 O5 -56.0(4) . . . . ?
F13 C11 C12 C13 -124.2(4) . . . . ?
F15 C11 C12 C13 4.2(6) . . . . ?
F14 C11 C12 C13 123.0(4) . . . . ?
O3 C2 C1 F1 71.9(4) . . . . ?
C3 C2 C1 F1 -107.9(4) . . . . ?
O3 C2 C1 F2 -45.9(5) . . . . ?
C3 C2 C1 F2 134.2(4) . . . . ?
O3 C2 C1 F3 -167.7(3) . . . . ?
C3 C2 C1 F3 12.4(5) . . . . ?
O8 N5 C28 N6 177.6(3) . . . . ?
C32 N5 C28 N6 -9.9(3) . . . . ?
O8 N5 C28 C26 -3.9(5) . . . . ?
C32 N5 C28 C26 168.6(3) . . . . ?
O9 N6 C28 N5 175.2(3) . . . . ?
C29 N6 C28 N5 -11.4(3) . . . . ?
O9 N6 C28 C26 -3.3(5) . . . . ?
C29 N6 C28 C26 170.1(3) . . . . ?
C25 C26 C28 N5 168.0(3) . . . . ?
C27 C26 C28 N5 -14.7(4) . . . . ?
C25 C26 C28 N6 -13.8(4) . . . . ?
C27 C26 C28 N6 163.5(3) . . . . ?
O9 N6 C29 C31 -36.2(4) . . . . ?
C28 N6 C29 C31 150.0(3) . . . . ?
O9 N6 C29 C32 -159.5(3) . . . . ?
C28 N6 C29 C32 26.7(3) . . . . ?
O9 N6 C29 C30 82.4(4) . . . . ?
C28 N6 C29 C30 -91.4(3) . . . . ?
O8 N5 C32 C33 -38.0(4) . . . . ?
C28 N5 C32 C33 148.9(3) . . . . ?
O8 N5 C32 C29 -161.1(3) . . . . ?
C28 N5 C32 C29 25.8(3) . . . . ?
O8 N5 C32 C34 81.4(4) . . . . ?
C28 N5 C32 C34 -91.7(3) . . . . ?
N6 C29 C32 N5 -28.9(3) . . . . ?
C31 C29 C32 N5 -148.2(3) . . . . ?
C30 C29 C32 N5 83.6(3) . . . . ?
N6 C29 C32 C33 -147.1(3) . . . . ?
C31 C29 C32 C33 93.7(4) . . . . ?
C30 C29 C32 C33 -34.6(4) . . . . ?
N6 C29 C32 C34 83.0(3) . . . . ?
C31 C29 C32 C34 -36.3(4) . . . . ?
C30 C29 C32 C34 -164.5(3) . . . . ?
C26 C25 C24 C23 0.1(4) . . . . ?
C26 C25 C24 N1 -178.6(2) . . . 4_544 ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C23 C24 N1 177.7(2) . . . 4_544 ?
C35 C36 O1C C37A 162.5(6) . . . . ?
C35 C36 O1C C37B -155.6(6) . . . . ?
C36 O1C C37A C38A 93.5(7) . . . . ?
C36 O1C C37B C38B -82.9(8) . . . . ?

_refine_diff_density_max         2.787
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.094



