# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_hst70a
_database_code_depnum_ccdc_archive 'CCDC 1530856'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 F9 N4 O6 S3 Sm'
_chemical_formula_sum            'C38 H22 F9 N4 O6 S3 Sm'
_chemical_formula_weight         1048.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'sm1 s3 F9 N4 C38 o6'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'

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

_cell_length_a                   14.8835(3)
_cell_length_b                   18.8542(4)
_cell_length_c                   15.3188(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9294(17)
_cell_angle_gamma                90
_cell_volume                     4282.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3340
_cell_measurement_theta_min      3.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00  -53.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2678  -57.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   11.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2678  -99.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   50.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2678   57.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -17.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2678    0.0000   90.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0002198000
_diffrn_orient_matrix_UB_12      -0.0193344000
_diffrn_orient_matrix_UB_13      0.0397236000
_diffrn_orient_matrix_UB_21      0.0475861000
_diffrn_orient_matrix_UB_22      -0.0031546000
_diffrn_orient_matrix_UB_23      0.0018715000
_diffrn_orient_matrix_UB_31      0.0045403000
_diffrn_orient_matrix_UB_32      0.0321689000
_diffrn_orient_matrix_UB_33      0.0239975000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7554
_reflns_number_total             9421
_reflns_odcompleteness_completeness 96.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9421
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+4.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C35-S1
 1.68 with sigma of 0.02
 C35-S1A
 1.68 with sigma of 0.02
 S1-C1
 1.68 with sigma of 0.02
 C35-C3A
 1.46 with sigma of 0.02
 C3A-C1
 1.46 with sigma of 0.02
 C35-C3
 1.46 with sigma of 0.02
 C31-S2
 1.68 with sigma of 0.02
 S2-C19
 1.68 with sigma of 0.02
 C31-S2A
 1.68 with sigma of 0.02
 C31-C21A
 1.46 with sigma of 0.02
 C21A-C19
 1.46 with sigma of 0.02
 C31-C21
 1.46 with sigma of 0.02
 C21-C20
 1.46 with sigma of 0.02
 C23-S3
 1.68 with sigma of 0.02
 S3-C5
 1.68 with sigma of 0.02
 C23-C7
 1.46 with sigma of 0.02
 C23-C7A
 1.46 with sigma of 0.02
 C7A-C5
 1.46 with sigma of 0.02
 C23-S3A
 1.68 with sigma of 0.02
 S3A-C6
 1.68 with sigma of 0.02
 C7-C6
 1.46 with sigma of 0.005
 C7-C23
 1.46 with sigma of 0.005
 S2A-C20
 1.68 with sigma of 0.005
 S1A-C2
 1.68 with sigma of 0.005
 C3-C2
 1.46 with sigma of 0.005
 C3-C35
 1.46 with sigma of 0.005
3. Restrained planarity
 S3A, C23, C7A, C5, C6
 with sigma of 0.1
 S2A, C21A, C31, C20, C19
 with sigma of 0.1
 S1A, C3A, C35, C1, C2
 with sigma of 0.1
 C7A, C23, S3A, C6, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(S3A) =
Uanis(C7A)
Uanis(C31) = Uanis(C21) = Uanis(S2A) = Uanis(C20) = Uanis(C19) = Uanis(S2) =
Uanis(C21A)
Uanis(C35) = Uanis(S1) = Uanis(C3A) = Uanis(C1) = Uanis(C2) = Uanis(S1A) =
Uanis(C3)
5. Others
 Sof(S1A)=Sof(C3A)=Sof(H3A)=Sof(H1B)=Sof(H2B)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(H1A)=Sof(H2A)=FVAR(1)
 Sof(S2A)=Sof(C21A)=Sof(H21A)=Sof(H20A)=Sof(H19A)=1-FVAR(2)
 Sof(S2)=Sof(C21)=Sof(H21)=Sof(H20)=Sof(H19)=FVAR(2)
 Sof(C7A)=Sof(H7A)=Sof(H6B)=Sof(H5B)=Sof(S3A)=1-FVAR(3)
 Sof(S3)=Sof(H6A)=Sof(H5A)=Sof(C7)=Sof(H7)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C7A(H7A), C18(H18), C10(H10), C9(H9), C3A(H3A), C3(H3), C6(H6B),
 C6(H6A), C4(H4), C17(H17), C5(H5A), C5(H5B), C7(H7), C8(H8), C12(H12),
 C11(H11), C1(H1A), C1(H1B), C14(H14), C15(H15), C2(H2B), C2(H2A), C13(H13),
 C21A(H21A), C21(H21), C22(H22), C20(H20A), C20(H20), C19(H19), C19(H19A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.48563(2) 0.32392(2) 0.65160(2) 0.01589(5) Uani 1 1 d . . . . .
O4 O 0.51343(16) 0.42388(12) 0.74321(14) 0.0228(5) Uani 1 1 d . . . . .
O3 O 0.34432(16) 0.37441(13) 0.68223(14) 0.0243(5) Uani 1 1 d . . . . .
C37 C 0.3394(2) 0.19356(19) 0.6824(2) 0.0284(8) Uani 1 1 d . . . . .
C29 C 0.5444(2) 0.42084(17) 0.4707(2) 0.0203(7) Uani 1 1 d . . . . .
C16 C 0.3240(3) 0.39147(19) 0.3347(2) 0.0274(8) Uani 1 1 d . . . . .
H16 H 0.2967 0.4006 0.2789 0.033 Uiso 1 1 calc R . . . .
O6 O 0.63310(16) 0.30121(13) 0.71571(14) 0.0236(5) Uani 1 1 d . . . . .
O1 O 0.38371(16) 0.22868(12) 0.62974(15) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.57018(19) 0.40869(14) 0.55577(17) 0.0206(6) Uani 1 1 d . . . . .
S3 S 0.77625(7) 0.32349(5) 0.85506(6) 0.0304(2) Uani 0.978(3) 1 d D . P A 5
C7A C 0.7984(17) 0.3186(15) 0.8416(14) 0.0304(2) Uani 0.022(3) 1 d D . P A 6
H7A H 0.7531 0.3442 0.8656 0.036 Uiso 0.022(3) 1 calc R . P A 6
O2 O 0.47448(16) 0.26966(13) 0.78831(15) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.8561(2) 0.51184(17) 0.5395(2) 0.0312(7) Uani 1 1 d . . . . .
N1 N 0.40677(19) 0.36250(14) 0.50104(17) 0.0202(6) Uani 1 1 d . . . . .
O5 O 0.56253(15) 0.25619(13) 0.55010(15) 0.0240(5) Uani 1 1 d . . . . .
C36 C 0.4252(2) 0.22396(19) 0.8213(2) 0.0247(8) Uani 1 1 d . . . . .
C25 C 0.6460(2) 0.24463(18) 0.5437(2) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.3214(2) 0.34276(18) 0.4778(2) 0.0222(7) Uani 1 1 d . . . . .
H18 H 0.2901 0.3187 0.5187 0.027 Uiso 1 1 calc R . . . .
C27 C 0.7985(2) 0.47831(18) 0.5889(2) 0.0233(7) Uani 1 1 d . . . . .
C10 C 0.9010(3) 0.4829(2) 0.7164(3) 0.0438(11) Uani 1 1 d . . . . .
H10 H 0.9166 0.4727 0.7752 0.053 Uiso 1 1 calc R . . . .
C30 C 0.4514(2) 0.39809(17) 0.4411(2) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.8182(3) 0.4628(2) 0.6768(2) 0.0308(9) Uani 1 1 d . . . . .
H9 H 0.7766 0.4394 0.7084 0.037 Uiso 1 1 calc R . . . .
S1 S 0.54722(8) 0.24012(7) 0.96318(7) 0.0303(3) Uani 0.858(3) 1 d D . P B 1
S1A S 0.3836(5) 0.1537(5) 0.9676(4) 0.0303(3) Uani 0.142(3) 1 d D . P B 2
C3A C 0.5259(13) 0.2314(11) 0.9700(11) 0.0303(3) Uani 0.142(3) 1 d D . P B 2
H3A H 0.5692 0.2623 0.9515 0.036 Uiso 0.142(3) 1 calc R . P B 2
C3 C 0.4003(3) 0.1670(3) 0.9755(2) 0.0303(3) Uani 0.858(3) 1 d D . P B 1
H3 H 0.3444 0.1456 0.9626 0.036 Uiso 0.858(3) 1 calc R . P B 1
C6 C 0.9319(3) 0.2746(2) 0.8258(2) 0.0304(2) Uani 1 1 d D . . . .
H6B H 0.9936 0.2665 0.8363 0.036 Uiso 0.022(3) 1 calc R . P A 6
H6A H 0.9922 0.2613 0.8336 0.036 Uiso 0.978(3) 1 calc R . P A 5
C4 C 0.3537(3) 0.18781(19) 0.7724(2) 0.0310(9) Uani 1 1 d . . . . .
H4 H 0.3153 0.1593 0.8020 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2775(2) 0.35635(19) 0.3959(2) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.2180 0.3421 0.3826 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8878(3) 0.30826(19) 0.8875(2) 0.0304(2) Uani 1 1 d D . . . .
H5A H 0.9151 0.3217 0.9419 0.036 Uiso 0.978(3) 1 calc R . P A 5
H5B H 0.9087 0.3213 0.9442 0.036 Uiso 0.022(3) 1 calc R . P A 6
S3A S 0.8789(14) 0.2474(17) 0.7318(16) 0.0304(2) Uani 0.022(3) 1 d D . P A 6
C7 C 0.8754(2) 0.2621(2) 0.7476(3) 0.0304(2) Uani 0.978(3) 1 d D . P A 5
H7 H 0.8949 0.2409 0.6978 0.036 Uiso 0.978(3) 1 calc R . P A 5
C8 C 0.7180(2) 0.2539(2) 0.6056(2) 0.0273(8) Uani 1 1 d . . . . .
H8 H 0.7755 0.2423 0.5909 0.033 Uiso 1 1 calc R . . . .
C35 C 0.4478(2) 0.2076(2) 0.9141(2) 0.0303(3) Uani 1 1 d D . . . .
C12 C 0.9353(3) 0.5315(2) 0.5800(3) 0.0373(10) Uani 1 1 d . . . . .
H12 H 0.9757 0.5554 0.5475 0.045 Uiso 1 1 calc R . . . .
F1 F 0.2894(2) 0.10663(15) 0.5766(2) 0.0760(9) Uani 1 1 d . . . . .
C11 C 0.9607(3) 0.5183(2) 0.6672(3) 0.0456(11) Uani 1 1 d . . . . .
H11 H 1.0167 0.5330 0.6924 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7857(2) 0.2856(2) 0.7546(2) 0.0304(2) Uani 1 1 d D . . . .
C1 C 0.5290(3) 0.2012(2) 1.0595(2) 0.0303(3) Uani 1 1 d D . . . .
H1A H 0.5694 0.2049 1.1091 0.036 Uiso 0.858(3) 1 calc R . P B 1
H1B H 0.5738 0.2064 1.1053 0.036 Uiso 0.142(3) 1 calc R . P B 2
C24 C 0.7076(2) 0.28047(18) 0.6910(2) 0.0221(7) Uani 1 1 d . . . . .
F7 F 0.61147(15) 0.16268(12) 0.42826(14) 0.0369(5) Uani 1 1 d . . . . .
F8 F 0.65006(15) 0.26867(12) 0.39280(13) 0.0375(5) Uani 1 1 d . . . . .
F9 F 0.75043(14) 0.19512(12) 0.44789(13) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.65195(19) 0.42689(15) 0.59190(18) 0.0212(6) Uani 1 1 d . . . . .
C33 C 0.3222(2) 0.41237(19) 0.7454(2) 0.0229(7) Uani 1 1 d . . . . .
C38 C 0.2612(3) 0.1520(2) 0.6358(3) 0.0423(11) Uani 1 1 d . . . . .
C14 C 0.6042(3) 0.45395(19) 0.4176(2) 0.0285(8) Uani 1 1 d . . . . .
H14 H 0.5872 0.4625 0.3587 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6651(2) 0.2173(2) 0.4531(2) 0.0290(8) Uani 1 1 d . . . . .
C28 C 0.7099(2) 0.45864(17) 0.5422(2) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.4121(3) 0.41291(19) 0.3579(2) 0.0263(8) Uani 1 1 d . . . . .
H15 H 0.4444 0.4370 0.3178 0.032 Uiso 1 1 calc R . . . .
F2 F 0.20413(17) 0.19558(14) 0.59066(18) 0.0584(8) Uani 1 1 d . . . . .
C2 C 0.4513(2) 0.1644(2) 1.0587(2) 0.0303(3) Uani 1 1 d D . . . .
H2B H 0.4352 0.1444 1.1106 0.036 Uiso 0.142(3) 1 calc R . P B 2
H2A H 0.4330 0.1400 1.1069 0.036 Uiso 0.858(3) 1 calc R . P B 1
C13 C 0.6878(2) 0.47342(19) 0.4535(2) 0.0280(8) Uani 1 1 d . . . . .
H13 H 0.7287 0.4958 0.4200 0.034 Uiso 1 1 calc R . . . .
S2 S 0.63979(11) 0.49541(10) 0.86834(12) 0.0344(3) Uani 0.711(3) 1 d D . P C 3
S2A S 0.4808(3) 0.5720(3) 0.9152(3) 0.0344(3) Uani 0.289(3) 1 d D . P C 4
C21A C 0.6208(10) 0.5066(9) 0.8724(10) 0.0344(3) Uani 0.289(3) 1 d D . P C 4
H21A H 0.6587 0.4775 0.8431 0.041 Uiso 0.289(3) 1 calc R . P C 4
C21 C 0.4990(5) 0.5621(4) 0.9145(5) 0.0344(3) Uani 0.711(3) 1 d D . P C 3
H21 H 0.4400 0.5764 0.9201 0.041 Uiso 0.711(3) 1 calc R . P C 3
F3 F 0.2138(2) 0.11458(18) 0.68879(19) 0.0845(12) Uani 1 1 d . . . . .
C22 C 0.3764(2) 0.45199(19) 0.8037(2) 0.0246(8) Uani 1 1 d . . . . .
H22 H 0.3504 0.4761 0.8481 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5250(3) 0.5050(2) 0.8586(2) 0.0344(3) Uani 1 1 d D . . . .
C20 C 0.5795(2) 0.5939(2) 0.9609(2) 0.0344(3) Uani 1 1 d D . . . .
H20A H 0.5844 0.6301 1.0023 0.041 Uiso 0.289(3) 1 calc R . P C 4
H20 H 0.5789 0.6319 0.9996 0.041 Uiso 0.711(3) 1 calc R . P C 3
C32 C 0.4711(2) 0.45732(17) 0.7985(2) 0.0213(7) Uani 1 1 d . . . . .
C19 C 0.6532(3) 0.5607(2) 0.9396(2) 0.0344(3) Uani 1 1 d D . . . .
H19 H 0.7101 0.5738 0.9641 0.041 Uiso 0.711(3) 1 calc R . P C 3
H19A H 0.7123 0.5691 0.9618 0.041 Uiso 0.289(3) 1 calc R . P C 4
F5 F 0.18528(15) 0.34810(13) 0.75265(14) 0.0378(5) Uani 1 1 d . . . . .
F6 F 0.19514(16) 0.44644(12) 0.82381(15) 0.0428(6) Uani 1 1 d . . . . .
C34 C 0.2198(3) 0.4136(2) 0.7523(2) 0.0306(9) Uani 1 1 d . . . . .
F4 F 0.17754(16) 0.44677(16) 0.68278(16) 0.0581(8) 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
Sm1 O4 2.365(2) . ?
Sm1 O3 2.392(2) . ?
Sm1 O6 2.365(2) . ?
Sm1 O1 2.356(2) . ?
Sm1 N2 2.571(3) . ?
Sm1 O2 2.349(2) . ?
Sm1 N1 2.600(3) . ?
Sm1 O5 2.380(2) . ?
O4 C32 1.266(4) . ?
O3 C33 1.269(4) . ?
C37 O1 1.272(4) . ?
C37 C4 1.380(5) . ?
C37 C38 1.529(5) . ?
C29 N2 1.346(4) . ?
C29 C30 1.482(5) . ?
C29 C14 1.403(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C16 C15 1.389(5) . ?
O6 C24 1.264(4) . ?
N2 N3 1.338(4) . ?
S3 C5 1.715(4) . ?
S3 C23 1.713(4) . ?
C7A H7A 0.9300 . ?
C7A C5 1.46(2) . ?
C7A C23 1.47(2) . ?
O2 C36 1.265(4) . ?
N4 C27 1.350(4) . ?
N4 C12 1.336(5) . ?
N1 C18 1.342(4) . ?
N1 C30 1.357(4) . ?
O5 C25 1.274(4) . ?
C36 C4 1.422(5) . ?
C36 C35 1.466(5) . ?
C25 C8 1.379(5) . ?
C25 C26 1.529(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(5) . ?
C27 C9 1.385(5) . ?
C27 C28 1.492(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(5) . ?
C10 C11 1.385(6) . ?
C30 C15 1.385(5) . ?
C9 H9 0.9300 . ?
S1 C35 1.715(4) . ?
S1 C1 1.691(4) . ?
S1A C35 1.659(8) . ?
S1A C2 1.663(4) . ?
C3A H3A 0.9300 . ?
C3A C35 1.454(18) . ?
C3A C1 1.482(18) . ?
C3 H3 0.9300 . ?
C3 C35 1.443(4) . ?
C3 C2 1.428(4) . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C5 1.354(5) . ?
C6 S3A 1.663(19) . ?
C6 C7 1.424(4) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
S3A C23 1.627(19) . ?
C7 H7 0.9300 . ?
C7 C23 1.419(4) . ?
C8 H8 0.9300 . ?
C8 C24 1.422(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(6) . ?
F1 C38 1.340(5) . ?
C11 H11 0.9300 . ?
C23 C24 1.455(5) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.348(5) . ?
F7 C26 1.339(4) . ?
F8 C26 1.343(4) . ?
F9 C26 1.346(4) . ?
N3 C28 1.340(4) . ?
C33 C22 1.372(5) . ?
C33 C34 1.538(5) . ?
C38 F2 1.332(5) . ?
C38 F3 1.324(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(5) . ?
C28 C13 1.398(5) . ?
C15 H15 0.9300 . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C13 H13 0.9300 . ?
S2 C31 1.713(4) . ?
S2 C19 1.646(4) . ?
S2A C31 1.695(6) . ?
S2A C20 1.625(4) . ?
C21A H21A 0.9300 . ?
C21A C31 1.424(15) . ?
C21A C19 1.500(15) . ?
C21 H21 0.9300 . ?
C21 C31 1.447(8) . ?
C21 C20 1.468(8) . ?
C22 H22 0.9300 . ?
C22 C32 1.422(5) . ?
C31 C32 1.475(5) . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.327(5) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
F5 C34 1.337(4) . ?
F6 C34 1.337(4) . ?
C34 F4 1.344(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sm1 O3 71.24(8) . . ?
O4 Sm1 O6 77.83(8) . . ?
O4 Sm1 N2 76.95(8) . . ?
O4 Sm1 N1 110.25(8) . . ?
O4 Sm1 O5 138.23(8) . . ?
O3 Sm1 N2 110.27(8) . . ?
O3 Sm1 N1 74.04(8) . . ?
O6 Sm1 O3 142.27(8) . . ?
O6 Sm1 N2 82.38(9) . . ?
O6 Sm1 N1 138.68(8) . . ?
O6 Sm1 O5 72.12(8) . . ?
O1 Sm1 O4 140.30(8) . . ?
O1 Sm1 O3 76.40(8) . . ?
O1 Sm1 O6 118.96(8) . . ?
O1 Sm1 N2 137.17(8) . . ?
O1 Sm1 N1 81.43(8) . . ?
O1 Sm1 O5 80.68(8) . . ?
N2 Sm1 N1 61.67(9) . . ?
O2 Sm1 O4 80.81(8) . . ?
O2 Sm1 O3 82.40(8) . . ?
O2 Sm1 O6 71.65(8) . . ?
O2 Sm1 O1 72.59(8) . . ?
O2 Sm1 N2 148.78(9) . . ?
O2 Sm1 N1 148.36(9) . . ?
O2 Sm1 O5 115.06(8) . . ?
O5 Sm1 O3 145.30(8) . . ?
O5 Sm1 N2 70.98(8) . . ?
O5 Sm1 N1 77.08(8) . . ?
C32 O4 Sm1 136.2(2) . . ?
C33 O3 Sm1 131.6(2) . . ?
O1 C37 C4 129.1(3) . . ?
O1 C37 C38 112.7(3) . . ?
C4 C37 C38 118.2(3) . . ?
N2 C29 C30 115.4(3) . . ?
N2 C29 C14 119.7(3) . . ?
C14 C29 C30 124.9(3) . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C24 O6 Sm1 137.6(2) . . ?
C37 O1 Sm1 132.0(2) . . ?
C29 N2 Sm1 123.1(2) . . ?
N3 N2 Sm1 113.31(19) . . ?
N3 N2 C29 122.0(3) . . ?
C23 S3 C5 92.20(18) . . ?
C5 C7A H7A 122.6 . . ?
C5 C7A C23 114.9(18) . . ?
C23 C7A H7A 122.6 . . ?
C36 O2 Sm1 137.8(2) . . ?
C12 N4 C27 116.5(3) . . ?
C18 N1 Sm1 120.2(2) . . ?
C18 N1 C30 117.7(3) . . ?
C30 N1 Sm1 121.9(2) . . ?
C25 O5 Sm1 132.0(2) . . ?
O2 C36 C4 123.3(3) . . ?
O2 C36 C35 116.0(3) . . ?
C4 C36 C35 120.6(3) . . ?
O5 C25 C8 129.1(3) . . ?
O5 C25 C26 112.7(3) . . ?
C8 C25 C26 118.2(3) . . ?
N1 C18 H18 118.3 . . ?
N1 C18 C17 123.4(3) . . ?
C17 C18 H18 118.3 . . ?
N4 C27 C9 123.6(3) . . ?
N4 C27 C28 115.2(3) . . ?
C9 C27 C28 121.2(3) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
N1 C30 C29 115.8(3) . . ?
N1 C30 C15 122.0(3) . . ?
C15 C30 C29 122.2(3) . . ?
C27 C9 H9 120.8 . . ?
C10 C9 C27 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C1 S1 C35 91.75(18) . . ?
C35 S1A C2 90.4(3) . . ?
C35 C3A H3A 123.6 . . ?
C35 C3A C1 112.7(14) . . ?
C1 C3A H3A 123.6 . . ?
C35 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C2 C3 C35 110.3(4) . . ?
C5 C6 H6B 119.1 . . ?
C5 C6 H6A 123.9 . . ?
C5 C6 S3A 121.8(7) . . ?
C5 C6 C7 112.2(4) . . ?
S3A C6 H6B 119.1 . . ?
C7 C6 H6A 123.9 . . ?
C37 C4 C36 122.2(3) . . ?
C37 C4 H4 118.9 . . ?
C36 C4 H4 118.9 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
S3 C5 H5A 123.5 . . ?
C7A C5 H5B 129.2 . . ?
C6 C5 S3 113.1(3) . . ?
C6 C5 C7A 101.7(10) . . ?
C6 C5 H5A 123.5 . . ?
C6 C5 H5B 129.2 . . ?
C23 S3A C6 91.6(10) . . ?
C6 C7 H7 124.0 . . ?
C23 C7 C6 112.1(4) . . ?
C23 C7 H7 124.0 . . ?
C25 C8 H8 118.7 . . ?
C25 C8 C24 122.5(3) . . ?
C24 C8 H8 118.7 . . ?
C36 C35 S1 117.9(2) . . ?
C36 C35 S1A 120.9(3) . . ?
C3A C35 C36 127.7(8) . . ?
C3A C35 S1A 111.3(9) . . ?
C3 C35 C36 131.2(3) . . ?
C3 C35 S1 110.9(3) . . ?
N4 C12 H12 118.0 . . ?
N4 C12 C11 123.9(4) . . ?
C11 C12 H12 118.0 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C7A C23 S3A 109.7(12) . . ?
C7 C23 S3 110.4(3) . . ?
C7 C23 C24 129.1(3) . . ?
C24 C23 S3 120.4(3) . . ?
C24 C23 C7A 132.0(10) . . ?
C24 C23 S3A 118.3(7) . . ?
S1 C1 H1A 122.7 . . ?
C3A C1 H1B 128.3 . . ?
C2 C1 S1 114.7(3) . . ?
C2 C1 C3A 103.3(9) . . ?
C2 C1 H1A 122.7 . . ?
C2 C1 H1B 128.3 . . ?
O6 C24 C8 123.5(3) . . ?
O6 C24 C23 116.7(3) . . ?
C8 C24 C23 119.7(3) . . ?
N2 N3 C28 119.1(3) . . ?
O3 C33 C22 128.8(3) . . ?
O3 C33 C34 112.6(3) . . ?
C22 C33 C34 118.5(3) . . ?
F1 C38 C37 111.9(4) . . ?
F2 C38 C37 110.6(3) . . ?
F2 C38 F1 105.4(4) . . ?
F3 C38 C37 114.2(3) . . ?
F3 C38 F1 106.8(4) . . ?
F3 C38 F2 107.3(4) . . ?
C29 C14 H14 120.4 . . ?
C13 C14 C29 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
F7 C26 C25 111.4(3) . . ?
F7 C26 F8 107.4(3) . . ?
F7 C26 F9 106.6(3) . . ?
F8 C26 C25 110.4(3) . . ?
F8 C26 F9 106.6(3) . . ?
F9 C26 C25 114.1(3) . . ?
N3 C28 C27 115.1(3) . . ?
N3 C28 C13 122.1(3) . . ?
C13 C28 C27 122.7(3) . . ?
C16 C15 H15 120.3 . . ?
C30 C15 C16 119.5(3) . . ?
C30 C15 H15 120.3 . . ?
S1A C2 H2B 119.1 . . ?
C3 C2 H2A 123.8 . . ?
C1 C2 S1A 121.9(4) . . ?
C1 C2 C3 112.3(3) . . ?
C1 C2 H2B 119.1 . . ?
C1 C2 H2A 123.8 . . ?
C14 C13 C28 117.9(3) . . ?
C14 C13 H13 121.1 . . ?
C28 C13 H13 121.1 . . ?
C19 S2 C31 92.4(2) . . ?
C20 S2A C31 91.9(3) . . ?
C31 C21A H21A 124.0 . . ?
C31 C21A C19 112.0(11) . . ?
C19 C21A H21A 124.0 . . ?
C31 C21 H21 125.0 . . ?
C31 C21 C20 110.0(5) . . ?
C20 C21 H21 125.0 . . ?
C33 C22 H22 119.0 . . ?
C33 C22 C32 122.1(3) . . ?
C32 C22 H22 119.0 . . ?
C21A C31 S2A 109.7(7) . . ?
C21A C31 C32 126.1(7) . . ?
C21 C31 S2 110.0(4) . . ?
C21 C31 C32 131.6(4) . . ?
C32 C31 S2 118.3(3) . . ?
C32 C31 S2A 124.0(3) . . ?
S2A C20 H20A 119.7 . . ?
C21 C20 H20 124.9 . . ?
C19 C20 S2A 120.6(3) . . ?
C19 C20 C21 110.2(4) . . ?
C19 C20 H20A 119.7 . . ?
C19 C20 H20 124.9 . . ?
O4 C32 C22 123.8(3) . . ?
O4 C32 C31 116.5(3) . . ?
C22 C32 C31 119.7(3) . . ?
S2 C19 H19 121.3 . . ?
C21A C19 H19A 127.3 . . ?
C20 C19 S2 117.4(3) . . ?
C20 C19 C21A 105.4(7) . . ?
C20 C19 H19 121.3 . . ?
C20 C19 H19A 127.3 . . ?
F5 C34 C33 111.7(3) . . ?
F5 C34 F4 106.2(3) . . ?
F6 C34 C33 114.0(3) . . ?
F6 C34 F5 107.0(3) . . ?
F6 C34 F4 106.9(3) . . ?
F4 C34 C33 110.6(3) . . ?

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
Sm1 O4 C32 C22 -18.0(5) . . . . ?
Sm1 O4 C32 C31 163.2(2) . . . . ?
Sm1 O3 C33 C22 19.4(5) . . . . ?
Sm1 O3 C33 C34 -162.4(2) . . . . ?
Sm1 O6 C24 C8 -9.0(5) . . . . ?
Sm1 O6 C24 C23 170.2(2) . . . . ?
Sm1 N2 N3 C28 166.5(2) . . . . ?
Sm1 O2 C36 C4 1.8(6) . . . . ?
Sm1 O2 C36 C35 179.7(2) . . . . ?
Sm1 N1 C18 C17 -174.6(3) . . . . ?
Sm1 N1 C30 C29 -6.9(4) . . . . ?
Sm1 N1 C30 C15 173.9(2) . . . . ?
Sm1 O5 C25 C8 17.3(6) . . . . ?
Sm1 O5 C25 C26 -162.1(2) . . . . ?
O3 C33 C22 C32 2.0(6) . . . . ?
O3 C33 C34 F5 51.4(4) . . . . ?
O3 C33 C34 F6 172.8(3) . . . . ?
O3 C33 C34 F4 -66.7(4) . . . . ?
C29 N2 N3 C28 0.5(5) . . . . ?
C29 C30 C15 C16 -178.6(3) . . . . ?
C29 C14 C13 C28 0.5(5) . . . . ?
O1 C37 C4 C36 0.6(6) . . . . ?
O1 C37 C38 F1 58.2(4) . . . . ?
O1 C37 C38 F2 -59.1(5) . . . . ?
O1 C37 C38 F3 179.7(4) . . . . ?
N2 C29 C30 N1 -5.4(4) . . . . ?
N2 C29 C30 C15 173.8(3) . . . . ?
N2 C29 C14 C13 -0.1(5) . . . . ?
N2 N3 C28 C27 178.7(3) . . . . ?
N2 N3 C28 C13 -0.1(5) . . . . ?
S3 C23 C24 O6 -4.1(5) . . . . ?
S3 C23 C24 C8 175.1(3) . . . . ?
C7A C23 C24 O6 -8.4(17) . . . . ?
C7A C23 C24 C8 170.8(16) . . . . ?
O2 C36 C4 C37 8.1(6) . . . . ?
O2 C36 C35 S1 -10.3(5) . . . . ?
O2 C36 C35 S1A 174.9(5) . . . . ?
O2 C36 C35 C3A -7.8(11) . . . . ?
O2 C36 C35 C3 170.1(5) . . . . ?
N4 C27 C9 C10 0.3(6) . . . . ?
N4 C27 C28 N3 -178.5(3) . . . . ?
N4 C27 C28 C13 0.2(5) . . . . ?
N4 C12 C11 C10 -0.2(7) . . . . ?
N1 C18 C17 C16 0.6(5) . . . . ?
N1 C30 C15 C16 0.6(5) . . . . ?
O5 C25 C8 C24 -0.8(6) . . . . ?
O5 C25 C26 F7 -50.3(4) . . . . ?
O5 C25 C26 F8 68.9(4) . . . . ?
O5 C25 C26 F9 -171.1(3) . . . . ?
C25 C8 C24 O6 -3.9(6) . . . . ?
C25 C8 C24 C23 176.9(4) . . . . ?
C18 N1 C30 C29 178.0(3) . . . . ?
C18 N1 C30 C15 -1.2(5) . . . . ?
C27 N4 C12 C11 1.2(6) . . . . ?
C27 C28 C13 C14 -179.1(3) . . . . ?
C30 C29 N2 Sm1 15.8(4) . . . . ?
C30 C29 N2 N3 -179.5(3) . . . . ?
C30 C29 C14 C13 178.9(3) . . . . ?
C30 N1 C18 C17 0.6(5) . . . . ?
C9 C27 C28 N3 1.4(5) . . . . ?
C9 C27 C28 C13 -179.9(3) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
S1 C1 C2 C3 -0.6(5) . . . . ?
C3A C1 C2 S1A 6.6(10) . . . . ?
C6 S3A C23 C7A -1.9(9) . . . . ?
C6 S3A C23 C24 179.5(7) . . . . ?
C6 C7 C23 S3 1.4(5) . . . . ?
C6 C7 C23 C24 -177.9(4) . . . . ?
C4 C37 O1 Sm1 -18.6(6) . . . . ?
C4 C37 C38 F1 -120.8(4) . . . . ?
C4 C37 C38 F2 122.0(4) . . . . ?
C4 C37 C38 F3 0.8(6) . . . . ?
C4 C36 C35 S1 167.6(3) . . . . ?
C4 C36 C35 S1A -7.1(6) . . . . ?
C4 C36 C35 C3A 170.2(10) . . . . ?
C4 C36 C35 C3 -11.9(7) . . . . ?
C17 C16 C15 C30 0.6(5) . . . . ?
C5 S3 C23 C7 -0.3(3) . . . . ?
C5 S3 C23 C24 179.0(3) . . . . ?
C5 C7A C23 S3A -1.8(13) . . . . ?
C5 C7A C23 C24 176.5(9) . . . . ?
C5 C6 S3A C23 6(2) . . . . ?
C5 C6 C7 C23 -2.1(5) . . . . ?
S3A C6 C5 C7A -7(3) . . . . ?
S3A C23 C24 O6 169.8(15) . . . . ?
S3A C23 C24 C8 -11.0(16) . . . . ?
C7 C6 C5 S3 1.8(4) . . . . ?
C7 C23 C24 O6 175.1(4) . . . . ?
C7 C23 C24 C8 -5.6(6) . . . . ?
C8 C25 C26 F7 130.2(4) . . . . ?
C8 C25 C26 F8 -110.6(4) . . . . ?
C8 C25 C26 F9 9.4(5) . . . . ?
C35 C36 C4 C37 -169.8(4) . . . . ?
C35 S1 C1 C2 -0.2(3) . . . . ?
C35 S1A C2 C1 -5.8(6) . . . . ?
C35 C3A C1 C2 -4.1(14) . . . . ?
C35 C3 C2 C1 1.3(6) . . . . ?
C12 N4 C27 C9 -1.2(5) . . . . ?
C12 N4 C27 C28 178.6(3) . . . . ?
C11 C10 C9 C27 0.7(6) . . . . ?
C23 S3 C5 C6 -0.9(3) . . . . ?
C23 C7A C5 C6 5(2) . . . . ?
C1 S1 C35 C36 -178.7(3) . . . . ?
C1 S1 C35 C3 0.9(4) . . . . ?
C1 C3A C35 C36 -177.0(7) . . . . ?
C1 C3A C35 S1A 0.6(14) . . . . ?
N3 C28 C13 C14 -0.4(5) . . . . ?
C33 C22 C32 O4 -3.5(5) . . . . ?
C33 C22 C32 C31 175.2(3) . . . . ?
C38 C37 O1 Sm1 162.6(3) . . . . ?
C38 C37 C4 C36 179.4(4) . . . . ?
C14 C29 N2 Sm1 -165.1(2) . . . . ?
C14 C29 N2 N3 -0.4(5) . . . . ?
C14 C29 C30 N1 175.5(3) . . . . ?
C14 C29 C30 C15 -5.3(5) . . . . ?
C26 C25 C8 C24 178.6(3) . . . . ?
C28 C27 C9 C10 -179.5(4) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C2 S1A C35 C36 -179.8(4) . . . . ?
C2 S1A C35 C3A 2.5(9) . . . . ?
C2 C3 C35 C36 178.2(4) . . . . ?
C2 C3 C35 S1 -1.4(6) . . . . ?
S2 C31 C32 O4 -16.0(4) . . . . ?
S2 C31 C32 C22 165.1(3) . . . . ?
S2A C31 C32 O4 160.7(4) . . . . ?
S2A C31 C32 C22 -18.1(5) . . . . ?
S2A C20 C19 C21A 0.0(8) . . . . ?
C21A C31 C32 O4 -13.4(9) . . . . ?
C21A C31 C32 C22 167.8(9) . . . . ?
C21 C31 C32 O4 163.8(6) . . . . ?
C21 C31 C32 C22 -15.1(8) . . . . ?
C21 C20 C19 S2 1.1(6) . . . . ?
C22 C33 C34 F5 -130.3(3) . . . . ?
C22 C33 C34 F6 -8.8(5) . . . . ?
C22 C33 C34 F4 111.7(4) . . . . ?
C31 S2 C19 C20 -0.6(4) . . . . ?
C31 S2A C20 C19 3.2(5) . . . . ?
C31 C21A C19 C20 -4.2(12) . . . . ?
C31 C21 C20 C19 -1.0(8) . . . . ?
C20 S2A C31 C21A -5.4(8) . . . . ?
C20 S2A C31 C32 179.7(3) . . . . ?
C20 C21 C31 S2 0.6(7) . . . . ?
C20 C21 C31 C32 -179.2(4) . . . . ?
C19 S2 C31 C21 0.0(5) . . . . ?
C19 S2 C31 C32 179.8(3) . . . . ?
C19 C21A C31 S2A 6.4(12) . . . . ?
C19 C21A C31 C32 -178.7(6) . . . . ?
C34 C33 C22 C32 -176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hst68
_database_code_depnum_ccdc_archive 'CCDC 1818883'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H22 F9 Lu N4 O6 S3'
_chemical_formula_sum            'C38 H22 F9 Lu N4 O6 S3'
_chemical_formula_weight         1072.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'lu1 N4 C38 O6 s3 f9 h22'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7615(6)
_cell_length_b                   18.7778(9)
_cell_length_c                   15.287(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.459(8)
_cell_angle_gamma                90.00
_cell_volume                     4224.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5430
_cell_measurement_theta_min      3.1070
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19260
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9761
_diffrn_measured_fraction_theta_max 0.9761
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00   -2.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -35.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00   -7.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   26.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   57.0000    0.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0353657000
_diffrn_orient_matrix_UB_12      -0.0127021000
_diffrn_orient_matrix_UB_13      -0.0300303000
_diffrn_orient_matrix_UB_21      -0.0282591000
_diffrn_orient_matrix_UB_22      -0.0046395000
_diffrn_orient_matrix_UB_23      0.0350364000
_diffrn_orient_matrix_UB_31      -0.0164621000
_diffrn_orient_matrix_UB_32      0.0352343000
_diffrn_orient_matrix_UB_33      -0.0062020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7798
_reflns_number_total             9544
_reflns_odcompleteness_completeness 97.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         9544
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0531P)²+11.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.513149(13) 0.676558(11) 0.849319(13) 0.01642(8) Uani 1 1 d . . .
S1 S 0.22682(9) 0.67980(7) 0.64729(9) 0.0262(3) Uani 1 1 d . . .
C35 C 0.2170(3) 0.7192(3) 0.7482(3) 0.0220(10) Uani 1 1 d . . .
C3 C 0.1300(3) 0.7433(3) 0.7568(4) 0.0251(11) Uani 1 1 d . . .
H3 H 0.1118 0.7656 0.8069 0.030 Uiso 1 1 calc R . .
C1 C 0.1148(4) 0.6963(3) 0.6165(4) 0.0322(13) Uani 1 1 d . . .
H1 H 0.0865 0.6838 0.5622 0.039 Uiso 1 1 calc R . .
C7 C 0.4998(9) 0.4396(7) 0.5888(10) 0.0383(5) Uani 0.687(5) 1 d PD A 2
H7 H 0.5592 0.4256 0.5820 0.046 Uiso 0.687(5) 1 calc PR A 2
C7A C 0.3770(12) 0.4930(18) 0.641(2) 0.0383(5) Uani 0.313(5) 1 d PD A 1
H7A H 0.3392 0.5177 0.6769 0.046 Uiso 0.313(5) 1 calc PR A 1
S2 S 0.45417(11) 0.75428(10) 0.54002(10) 0.0370(3) Uani 1 1 d . . .
S3 S 0.35779(18) 0.50645(16) 0.6379(2) 0.0383(5) Uani 0.687(5) 1 d PD A 2
O1 O 0.4438(2) 0.74363(19) 0.9499(2) 0.0211(7) Uani 1 1 d . . .
F1 F 0.2570(2) 0.8095(2) 1.0546(2) 0.0359(8) Uani 1 1 d . . .
F3 F 0.3991(2) 0.83573(18) 1.0768(2) 0.0311(7) Uani 1 1 d . . .
N3 N 0.3428(3) 0.5763(2) 0.9032(3) 0.0200(9) Uani 1 1 d . . .
S3A S 0.5178(3) 0.4305(4) 0.5887(5) 0.0383(5) Uani 0.313(5) 1 d PD A 1
F2 F 0.3522(2) 0.73060(19) 1.1084(2) 0.0332(8) Uani 1 1 d . . .
N2 N 0.4252(3) 0.5952(2) 0.9383(3) 0.0178(8) Uani 1 1 d . . .
O6 O 0.4839(2) 0.57924(19) 0.7622(2) 0.0226(8) Uani 1 1 d . . .
O5 O 0.6519(2) 0.6298(2) 0.8206(2) 0.0255(8) Uani 1 1 d . . .
O2 O 0.3716(2) 0.6999(2) 0.7862(2) 0.0214(7) Uani 1 1 d . . .
C23 C 0.4720(4) 0.4970(3) 0.6461(4) 0.0383(5) Uani 1 1 d D . .
O3 O 0.6109(2) 0.7687(2) 0.8738(2) 0.0249(8) Uani 1 1 d . . .
C30 C 0.5442(3) 0.6026(3) 1.0527(3) 0.0208(10) Uani 1 1 d . . .
C28 C 0.2850(3) 0.5431(3) 0.9523(3) 0.0218(11) Uani 1 1 d . . .
C25 C 0.6750(3) 0.5913(3) 0.7574(3) 0.0233(11) Uani 1 1 d . A .
C27 C 0.1957(3) 0.5240(3) 0.9068(4) 0.0253(11) Uani 1 1 d . . .
C13 C 0.3078(3) 0.5263(3) 1.0413(4) 0.0266(12) Uani 1 1 d . . .
H13 H 0.2668 0.5033 1.0748 0.032 Uiso 1 1 calc R . .
F9 F 0.8046(2) 0.5561(2) 0.6808(3) 0.0443(9) Uani 1 1 d . A .
C37 C 0.3603(3) 0.7568(3) 0.9573(4) 0.0239(11) Uani 1 1 d . . .
F8 F 0.8134(2) 0.6564(2) 0.7497(2) 0.0417(9) Uani 1 1 d . A .
C15 C 0.5841(4) 0.5860(3) 1.1350(4) 0.0258(11) Uani 1 1 d . . .
H15 H 0.5514 0.5615 1.1751 0.031 Uiso 1 1 calc R . .
N1 N 0.5905(3) 0.6384(2) 0.9923(3) 0.0181(8) Uani 1 1 d . . .
F7 F 0.8211(2) 0.5597(3) 0.8220(3) 0.0637(14) Uani 1 1 d . A .
C2 C 0.0716(4) 0.7300(3) 0.6809(4) 0.0320(13) Uani 1 1 d . . .
H2 H 0.0105 0.7428 0.6753 0.038 Uiso 1 1 calc R . .
C24 C 0.5265(4) 0.5456(3) 0.7060(3) 0.0226(11) Uani 1 1 d . A .
C18 C 0.6771(3) 0.6569(3) 1.0149(4) 0.0229(11) Uani 1 1 d . . .
H18 H 0.7091 0.6809 0.9740 0.027 Uiso 1 1 calc R . .
C36 C 0.2980(3) 0.7221(3) 0.8118(3) 0.0206(10) Uani 1 1 d . . .
C29 C 0.4513(3) 0.5800(3) 1.0229(3) 0.0206(10) Uani 1 1 d . . .
N4 N 0.1384(3) 0.4890(3) 0.9563(3) 0.0321(11) Uani 1 1 d . . .
O4 O 0.5259(2) 0.7253(2) 0.7153(2) 0.0258(8) Uani 1 1 d . . .
C17 C 0.7211(3) 0.6419(3) 1.0966(4) 0.0258(11) Uani 1 1 d . . .
H17 H 0.7812 0.6556 1.1099 0.031 Uiso 1 1 calc R . .
C21 C 0.6059(4) 0.8323(4) 0.5298(4) 0.0370(3) Uani 1 1 d . . .
H21 H 0.6606 0.8559 0.5433 0.044 Uiso 1 1 calc R . .
C16 C 0.6738(4) 0.6064(3) 1.1575(4) 0.0285(12) Uani 1 1 d . . .
H16 H 0.7013 0.5962 1.2129 0.034 Uiso 1 1 calc R . .
C38 C 0.3410(3) 0.7836(3) 1.0496(4) 0.0261(12) Uani 1 1 d . . .
C19 C 0.4723(4) 0.7933(4) 0.4441(4) 0.0370(3) Uani 1 1 d . . .
H19 H 0.4322 0.7897 0.3943 0.044 Uiso 1 1 calc R . .
C14 C 0.3919(4) 0.5448(3) 1.0762(4) 0.0270(12) Uani 1 1 d . . .
H14 H 0.4100 0.5345 1.1344 0.032 Uiso 1 1 calc R . .
C12 C 0.1749(4) 0.5401(4) 0.8188(4) 0.0357(14) Uani 1 1 d . . .
H12 H 0.2164 0.5642 0.7869 0.043 Uiso 1 1 calc R . .
C31 C 0.5538(4) 0.7872(4) 0.5890(4) 0.0370(3) Uani 1 1 d . . .
C8 C 0.6217(4) 0.5505(3) 0.6993(4) 0.0259(11) Uani 1 1 d . . .
H8 H 0.6482 0.5259 0.6551 0.031 Uiso 1 1 calc R A .
C4 C 0.2873(3) 0.7492(3) 0.8966(4) 0.0264(12) Uani 1 1 d . . .
H4 H 0.2297 0.7621 0.9117 0.032 Uiso 1 1 calc R . .
C26 C 0.7787(4) 0.5903(4) 0.7517(4) 0.0336(14) Uani 1 1 d . . .
F5 F 0.7917(3) 0.8041(3) 0.9138(4) 0.0787(9) Uani 1 1 d . B 1
F4 F 0.7040(3) 0.8895(3) 0.9316(4) 0.0787(9) Uani 1 1 d . B 1
F6 F 0.7782(3) 0.8884(3) 0.8198(4) 0.0787(9) Uani 1 1 d . B 1
C32 C 0.5748(4) 0.7710(4) 0.6820(4) 0.0370(3) Uani 1 1 d . B .
C34 C 0.7346(6) 0.8451(6) 0.8662(7) 0.0787(9) Uani 1 1 d . . .
C33 C 0.6562(4) 0.8042(3) 0.8216(4) 0.0301(13) Uani 1 1 d . B .
C20 C 0.5515(4) 0.8307(4) 0.4462(4) 0.0370(3) Uani 1 1 d . . .
H20 H 0.5698 0.8540 0.3969 0.044 Uiso 1 1 calc R . .
C9 C 0.0586(4) 0.4690(4) 0.9164(5) 0.0421(16) Uani 1 1 d . . .
H9 H 0.0185 0.4441 0.9491 0.051 Uiso 1 1 calc R . .
C5 C 0.3448(4) 0.4395(3) 0.5652(4) 0.0383(5) Uani 1 1 d D . .
H5A H 0.2856 0.4326 0.5412 0.046 Uiso 0.313(5) 1 calc PR A 1
H5B H 0.2873 0.4260 0.5417 0.046 Uiso 0.687(5) 1 calc PR A 2
C10 C 0.0323(4) 0.4831(5) 0.8291(5) 0.053(2) Uani 1 1 d . . .
H10 H -0.0241 0.4682 0.8043 0.064 Uiso 1 1 calc R . .
C6 C 0.4160(4) 0.4075(4) 0.5432(4) 0.0383(5) Uani 1 1 d D A .
H6B H 0.4159 0.3695 0.5041 0.046 Uiso 0.687(5) 1 calc PR A 2
H6A H 0.4109 0.3713 0.5015 0.046 Uiso 0.313(5) 1 calc PR A 1
C11 C 0.0915(5) 0.5199(5) 0.7793(5) 0.055(2) Uani 1 1 d . . .
H11 H 0.0755 0.5306 0.7208 0.066 Uiso 1 1 calc R . .
C22 C 0.6449(4) 0.8092(3) 0.7309(4) 0.0318(13) Uani 1 1 d . . .
H22 H 0.6839 0.8380 0.7015 0.038 Uiso 1 1 calc R B .


_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
Lu1 O1 2.290(3) . ?
Lu1 N2 2.479(4) . ?
Lu1 O6 2.283(4) . ?
Lu1 O5 2.302(3) . ?
Lu1 O2 2.275(3) . ?
Lu1 O3 2.264(4) . ?
Lu1 N1 2.491(4) . ?
Lu1 O4 2.264(4) . ?
S1 C35 1.726(6) . ?
S1 C1 1.712(6) . ?
C35 C3 1.378(7) . ?
C35 C36 1.483(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.413(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(9) . ?
C7 H7 0.9300 . ?
C7 C23 1.467(12) . ?
C7 C6 1.498(14) . ?
C7A H7A 0.9300 . ?
C7A C23 1.401(17) . ?
C7A C5 1.58(3) . ?
S2 C19 1.680(6) . ?
S2 C31 1.713(7) . ?
S3 C23 1.689(7) . ?
S3 C5 1.679(4) . ?
O1 C37 1.271(6) . ?
F1 C38 1.340(6) . ?
F3 C38 1.345(6) . ?
N3 N2 1.338(5) . ?
N3 C28 1.335(6) . ?
S3A C23 1.697(5) . ?
S3A C6 1.663(5) . ?
F2 C38 1.342(7) . ?
N2 C29 1.351(7) . ?
O6 C24 1.271(6) . ?
O5 C25 1.273(6) . ?
O2 C36 1.255(6) . ?
C23 C24 1.485(8) . ?
O3 C33 1.270(7) . ?
C30 C15 1.382(7) . ?
C30 N1 1.368(6) . ?
C30 C29 1.474(7) . ?
C28 C27 1.486(7) . ?
C28 C13 1.411(8) . ?
C25 C8 1.374(8) . ?
C25 C26 1.540(7) . ?
C27 N4 1.350(7) . ?
C27 C12 1.390(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(8) . ?
F9 C26 1.341(7) . ?
C37 C38 1.545(7) . ?
C37 C4 1.373(7) . ?
F8 C26 1.345(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(8) . ?
N1 C18 1.344(6) . ?
F7 C26 1.332(7) . ?
C2 H2 0.9300 . ?
C24 C8 1.420(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(8) . ?
C36 C4 1.412(7) . ?
C29 C14 1.406(7) . ?
N4 C9 1.337(8) . ?
O4 C32 1.256(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(8) . ?
C21 H21 0.9300 . ?
C21 C31 1.495(9) . ?
C21 C20 1.457(9) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.361(9) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.381(8) . ?
C31 C32 1.463(9) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
F5 C34 1.317(11) . ?
F4 C34 1.403(13) . ?
F6 C34 1.285(10) . ?
C32 C22 1.422(9) . ?
C34 C33 1.507(9) . ?
C33 C22 1.387(9) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(10) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.279(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(10) . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 N2 71.94(13) . . ?
O1 Lu1 O5 142.10(12) . . ?
O1 Lu1 N1 76.54(13) . . ?
N2 Lu1 N1 64.23(13) . . ?
O6 Lu1 O1 139.28(12) . . ?
O6 Lu1 N2 75.12(13) . . ?
O6 Lu1 O5 73.36(13) . . ?
O6 Lu1 N1 109.55(13) . . ?
O5 Lu1 N2 112.41(13) . . ?
O5 Lu1 N1 72.79(13) . . ?
O2 Lu1 O1 74.62(12) . . ?
O2 Lu1 N2 81.28(13) . . ?
O2 Lu1 O6 77.35(13) . . ?
O2 Lu1 O5 142.56(13) . . ?
O2 Lu1 N1 140.40(13) . . ?
O3 Lu1 O1 77.38(13) . . ?
O3 Lu1 N2 137.26(13) . . ?
O3 Lu1 O6 142.83(13) . . ?
O3 Lu1 O5 76.01(13) . . ?
O3 Lu1 O2 118.36(13) . . ?
O3 Lu1 N1 80.36(13) . . ?
O3 Lu1 O4 75.18(13) . . ?
O4 Lu1 O1 117.28(14) . . ?
O4 Lu1 N2 145.99(13) . . ?
O4 Lu1 O6 79.66(13) . . ?
O4 Lu1 O5 81.01(13) . . ?
O4 Lu1 O2 71.13(12) . . ?
O4 Lu1 N1 147.71(13) . . ?
C1 S1 C35 91.2(3) . . ?
C3 C35 S1 111.7(4) . . ?
C3 C35 C36 129.4(5) . . ?
C36 C35 S1 118.9(4) . . ?
C35 C3 H3 123.9 . . ?
C35 C3 C2 112.1(5) . . ?
C2 C3 H3 123.9 . . ?
S1 C1 H1 123.8 . . ?
C2 C1 S1 112.4(4) . . ?
C2 C1 H1 123.8 . . ?
C23 C7 H7 125.8 . . ?
C23 C7 C6 108.3(9) . . ?
C6 C7 H7 125.8 . . ?
C23 C7A H7A 125.9 . . ?
C23 C7A C5 108.3(19) . . ?
C5 C7A H7A 125.9 . . ?
C19 S2 C31 92.0(3) . . ?
C5 S3 C23 91.9(3) . . ?
C37 O1 Lu1 130.8(3) . . ?
C28 N3 N2 119.9(4) . . ?
C6 S3A C23 91.4(4) . . ?
N3 N2 Lu1 116.2(3) . . ?
N3 N2 C29 120.7(4) . . ?
C29 N2 Lu1 122.2(3) . . ?
C24 O6 Lu1 135.3(3) . . ?
C25 O5 Lu1 131.0(3) . . ?
C36 O2 Lu1 136.1(3) . . ?
C7 C23 S3 110.9(6) . . ?
C7 C23 S3A 7.9(6) . . ?
C7 C23 C24 131.0(7) . . ?
C7A C23 C7 104.8(14) . . ?
C7A C23 S3 9.2(15) . . ?
C7A C23 S3A 111.8(14) . . ?
C7A C23 C24 123.9(14) . . ?
S3 C23 S3A 118.3(4) . . ?
C24 C23 S3 118.1(4) . . ?
C24 C23 S3A 123.5(5) . . ?
C33 O3 Lu1 131.1(4) . . ?
C15 C30 C29 122.5(5) . . ?
N1 C30 C15 121.7(5) . . ?
N1 C30 C29 115.7(4) . . ?
N3 C28 C27 115.6(5) . . ?
N3 C28 C13 122.1(5) . . ?
C13 C28 C27 122.3(5) . . ?
O5 C25 C8 129.2(5) . . ?
O5 C25 C26 112.1(5) . . ?
C8 C25 C26 118.6(5) . . ?
N4 C27 C28 115.3(5) . . ?
N4 C27 C12 123.2(5) . . ?
C12 C27 C28 121.5(5) . . ?
C28 C13 H13 121.2 . . ?
C14 C13 C28 117.6(5) . . ?
C14 C13 H13 121.2 . . ?
O1 C37 C38 113.1(4) . . ?
O1 C37 C4 129.4(5) . . ?
C4 C37 C38 117.4(4) . . ?
C30 C15 H15 120.3 . . ?
C30 C15 C16 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C30 N1 Lu1 121.0(3) . . ?
C18 N1 Lu1 120.9(3) . . ?
C18 N1 C30 117.9(4) . . ?
C3 C2 H2 123.7 . . ?
C1 C2 C3 112.5(5) . . ?
C1 C2 H2 123.7 . . ?
O6 C24 C23 116.7(5) . . ?
O6 C24 C8 124.1(5) . . ?
C8 C24 C23 119.2(5) . . ?
N1 C18 H18 118.4 . . ?
N1 C18 C17 123.2(5) . . ?
C17 C18 H18 118.4 . . ?
O2 C36 C35 117.1(5) . . ?
O2 C36 C4 124.5(4) . . ?
C4 C36 C35 118.3(4) . . ?
N2 C29 C30 115.1(4) . . ?
N2 C29 C14 120.6(5) . . ?
C14 C29 C30 124.2(5) . . ?
C9 N4 C27 116.7(5) . . ?
C32 O4 Lu1 137.2(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 H17 120.7 . . ?
C31 C21 H21 127.9 . . ?
C20 C21 H21 127.9 . . ?
C20 C21 C31 104.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
F1 C38 F3 106.7(4) . . ?
F1 C38 F2 107.3(4) . . ?
F1 C38 C37 114.0(4) . . ?
F3 C38 C37 111.1(4) . . ?
F2 C38 F3 106.9(4) . . ?
F2 C38 C37 110.4(4) . . ?
S2 C19 H19 123.2 . . ?
C20 C19 S2 113.5(5) . . ?
C20 C19 H19 123.2 . . ?
C13 C14 C29 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C29 C14 H14 120.5 . . ?
C27 C12 H12 120.5 . . ?
C11 C12 C27 119.1(6) . . ?
C11 C12 H12 120.5 . . ?
C21 C31 S2 113.9(5) . . ?
C32 C31 S2 117.4(5) . . ?
C32 C31 C21 128.7(6) . . ?
C25 C8 C24 120.7(5) . . ?
C25 C8 H8 119.7 . . ?
C24 C8 H8 119.7 . . ?
C37 C4 C36 121.3(5) . . ?
C37 C4 H4 119.3 . . ?
C36 C4 H4 119.3 . . ?
F9 C26 C25 113.6(5) . . ?
F9 C26 F8 106.9(5) . . ?
F8 C26 C25 111.8(5) . . ?
F7 C26 C25 111.5(5) . . ?
F7 C26 F9 107.4(5) . . ?
F7 C26 F8 105.1(5) . . ?
O4 C32 C31 116.8(6) . . ?
O4 C32 C22 123.3(6) . . ?
C22 C32 C31 119.8(6) . . ?
F5 C34 F4 100.4(8) . . ?
F5 C34 C33 112.9(8) . . ?
F4 C34 C33 110.3(8) . . ?
F6 C34 F5 110.3(8) . . ?
F6 C34 F4 102.7(8) . . ?
F6 C34 C33 118.2(8) . . ?
O3 C33 C34 114.0(6) . . ?
O3 C33 C22 129.5(5) . . ?
C22 C33 C34 116.5(6) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 C21 116.4(6) . . ?
C19 C20 H20 121.8 . . ?
N4 C9 H9 118.1 . . ?
N4 C9 C10 123.8(6) . . ?
C10 C9 H9 118.1 . . ?
C7A C5 S3 12.9(10) . . ?
C7A C5 H5A 126.7 . . ?
C7A C5 H5B 132.1 . . ?
S3 C5 H5A 114.9 . . ?
S3 C5 H5B 120.9 . . ?
H5A C5 H5B 7.8 . . ?
C6 C5 C7A 106.6(9) . . ?
C6 C5 S3 118.1(5) . . ?
C6 C5 H5A 126.7 . . ?
C6 C5 H5B 120.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C7 C6 S3A 9.8(5) . . ?
C7 C6 H6B 124.6 . . ?
C7 C6 H6A 129.2 . . ?
S3A C6 H6B 115.1 . . ?
S3A C6 H6A 119.9 . . ?
C5 C6 C7 110.8(7) . . ?
C5 C6 S3A 120.2(5) . . ?
C5 C6 H6B 124.6 . . ?
C5 C6 H6A 119.9 . . ?
H6B C6 H6A 5.4 . . ?
C12 C11 C10 118.4(7) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C32 C22 H22 119.4 . . ?
C33 C22 C32 121.2(5) . . ?
C33 C22 H22 119.4 . . ?

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
Lu1 O1 C37 C38 161.3(3) . . . . ?
Lu1 O1 C37 C4 -17.2(9) . . . . ?
Lu1 N2 C29 C30 -12.2(6) . . . . ?
Lu1 N2 C29 C14 167.9(4) . . . . ?
Lu1 O6 C24 C23 -163.2(4) . . . . ?
Lu1 O6 C24 C8 18.5(8) . . . . ?
Lu1 O5 C25 C8 -19.1(8) . . . . ?
Lu1 O5 C25 C26 163.9(3) . . . . ?
Lu1 O2 C36 C35 -171.1(3) . . . . ?
Lu1 O2 C36 C4 8.7(8) . . . . ?
Lu1 O3 C33 C34 -161.6(6) . . . . ?
Lu1 O3 C33 C22 16.7(9) . . . . ?
Lu1 N1 C18 C17 174.7(4) . . . . ?
Lu1 O4 C32 C31 -177.4(4) . . . . ?
Lu1 O4 C32 C22 -0.7(10) . . . . ?
S1 C35 C3 C2 -0.4(6) . . . . ?
S1 C35 C36 O2 4.8(7) . . . . ?
S1 C35 C36 C4 -174.9(4) . . . . ?
S1 C1 C2 C3 0.3(7) . . . . ?
C35 S1 C1 C2 -0.5(5) . . . . ?
C35 C3 C2 C1 0.1(7) . . . . ?
C35 C36 C4 C37 -176.6(5) . . . . ?
C3 C35 C36 O2 -176.0(5) . . . . ?
C3 C35 C36 C4 4.2(8) . . . . ?
C1 S1 C35 C3 0.5(4) . . . . ?
C1 S1 C35 C36 179.8(4) . . . . ?
C7 C23 C24 O6 -164.5(10) . . . . ?
C7 C23 C24 C8 14.0(13) . . . . ?
C7A C23 C24 O6 8(2) . . . . ?
C7A C23 C24 C8 -173.7(19) . . . . ?
C7A C5 C6 C7 -7.2(19) . . . . ?
C7A C5 C6 S3A -4.1(16) . . . . ?
S2 C19 C20 C21 -1.2(8) . . . . ?
S2 C31 C32 O4 10.8(8) . . . . ?
S2 C31 C32 C22 -166.0(5) . . . . ?
S3 C23 C24 O6 16.2(7) . . . . ?
S3 C23 C24 C8 -165.3(5) . . . . ?
S3 C5 C6 C7 -0.8(10) . . . . ?
S3 C5 C6 S3A 2.2(10) . . . . ?
O1 Lu1 N2 N3 97.5(3) . . . . ?
O1 Lu1 N2 C29 -71.7(4) . . . . ?
O1 Lu1 O6 C24 178.5(4) . . . . ?
O1 Lu1 O5 C25 179.0(4) . . . . ?
O1 Lu1 O2 C36 -15.3(5) . . . . ?
O1 Lu1 O3 C33 -139.8(5) . . . . ?
O1 Lu1 N1 C30 66.2(4) . . . . ?
O1 Lu1 N1 C18 -108.9(4) . . . . ?
O1 Lu1 O4 C32 76.7(6) . . . . ?
O1 C37 C38 F1 168.9(5) . . . . ?
O1 C37 C38 F3 48.2(6) . . . . ?
O1 C37 C38 F2 -70.2(6) . . . . ?
O1 C37 C4 C36 1.3(10) . . . . ?
N3 N2 C29 C30 179.0(4) . . . . ?
N3 N2 C29 C14 -0.9(7) . . . . ?
N3 C28 C27 N4 178.6(5) . . . . ?
N3 C28 C27 C12 0.0(8) . . . . ?
N3 C28 C13 C14 -0.3(8) . . . . ?
S3A C23 C24 O6 -161.2(6) . . . . ?
S3A C23 C24 C8 17.3(9) . . . . ?
N2 Lu1 O1 C37 -67.2(5) . . . . ?
N2 Lu1 O6 C24 -144.6(5) . . . . ?
N2 Lu1 O5 C25 89.9(5) . . . . ?
N2 Lu1 O2 C36 58.2(5) . . . . ?
N2 Lu1 O3 C33 175.5(4) . . . . ?
N2 Lu1 N1 C30 -10.0(3) . . . . ?
N2 Lu1 N1 C18 174.9(4) . . . . ?
N2 Lu1 O4 C32 174.8(5) . . . . ?
N2 N3 C28 C27 -179.5(4) . . . . ?
N2 N3 C28 C13 -0.4(8) . . . . ?
N2 C29 C14 C13 0.1(8) . . . . ?
O6 Lu1 O1 C37 -29.6(5) . . . . ?
O6 Lu1 N2 N3 -58.2(3) . . . . ?
O6 Lu1 N2 C29 132.5(4) . . . . ?
O6 Lu1 O5 C25 24.3(4) . . . . ?
O6 Lu1 O2 C36 134.8(5) . . . . ?
O6 Lu1 O3 C33 32.3(6) . . . . ?
O6 Lu1 N1 C30 -71.7(4) . . . . ?
O6 Lu1 N1 C18 113.2(4) . . . . ?
O6 Lu1 O4 C32 -142.7(6) . . . . ?
O6 C24 C8 C25 2.6(8) . . . . ?
O5 Lu1 O1 C37 -170.7(4) . . . . ?
O5 Lu1 N2 N3 -122.7(3) . . . . ?
O5 Lu1 N2 C29 68.0(4) . . . . ?
O5 Lu1 O6 C24 -25.2(5) . . . . ?
O5 Lu1 O2 C36 174.0(4) . . . . ?
O5 Lu1 O3 C33 67.5(5) . . . . ?
O5 Lu1 N1 C30 -136.4(4) . . . . ?
O5 Lu1 N1 C18 48.5(4) . . . . ?
O5 Lu1 O4 C32 -68.1(6) . . . . ?
O5 C25 C8 C24 -1.6(9) . . . . ?
O5 C25 C26 F9 -173.8(5) . . . . ?
O5 C25 C26 F8 -52.6(6) . . . . ?
O5 C25 C26 F7 64.7(7) . . . . ?
O2 Lu1 O1 C37 18.5(5) . . . . ?
O2 Lu1 N2 N3 21.0(3) . . . . ?
O2 Lu1 N2 C29 -148.3(4) . . . . ?
O2 Lu1 O6 C24 131.2(5) . . . . ?
O2 Lu1 O5 C25 -15.7(6) . . . . ?
O2 Lu1 O3 C33 -75.2(5) . . . . ?
O2 Lu1 N1 C30 22.0(5) . . . . ?
O2 Lu1 N1 C18 -153.1(3) . . . . ?
O2 Lu1 O4 C32 137.3(6) . . . . ?
O2 C36 C4 C37 3.6(9) . . . . ?
C23 C7 C6 S3A -163(6) . . . . ?
C23 C7 C6 C5 1.2(14) . . . . ?
C23 C7A C5 S3 -143(8) . . . . ?
C23 C7A C5 C6 11(3) . . . . ?
C23 S3 C5 C7A 28(6) . . . . ?
C23 S3 C5 C6 0.1(7) . . . . ?
C23 S3A C6 C7 14(5) . . . . ?
C23 S3A C6 C5 -3.2(8) . . . . ?
C23 C24 C8 C25 -175.7(5) . . . . ?
O3 Lu1 O1 C37 143.0(5) . . . . ?
O3 Lu1 N2 N3 143.8(3) . . . . ?
O3 Lu1 N2 C29 -25.5(5) . . . . ?
O3 Lu1 O6 C24 10.5(6) . . . . ?
O3 Lu1 O5 C25 -134.4(5) . . . . ?
O3 Lu1 O2 C36 -81.4(5) . . . . ?
O3 Lu1 N1 C30 145.4(4) . . . . ?
O3 Lu1 N1 C18 -29.7(4) . . . . ?
O3 Lu1 O4 C32 9.7(6) . . . . ?
O3 C33 C22 C32 -0.3(11) . . . . ?
C30 C15 C16 C17 -0.8(8) . . . . ?
C30 N1 C18 C17 -0.6(8) . . . . ?
C30 C29 C14 C13 -179.7(5) . . . . ?
C28 N3 N2 Lu1 -168.4(4) . . . . ?
C28 N3 N2 C29 1.1(7) . . . . ?
C28 C27 N4 C9 -177.8(5) . . . . ?
C28 C27 C12 C11 178.7(6) . . . . ?
C28 C13 C14 C29 0.4(8) . . . . ?
C27 C28 C13 C14 178.7(5) . . . . ?
C27 N4 C9 C10 -1.0(10) . . . . ?
C27 C12 C11 C10 -1.0(12) . . . . ?
C13 C28 C27 N4 -0.5(8) . . . . ?
C13 C28 C27 C12 -179.1(6) . . . . ?
C15 C30 N1 Lu1 -174.8(4) . . . . ?
C15 C30 N1 C18 0.5(7) . . . . ?
C15 C30 C29 N2 -174.6(5) . . . . ?
C15 C30 C29 C14 5.3(8) . . . . ?
N1 Lu1 O1 C37 -134.1(5) . . . . ?
N1 Lu1 N2 N3 -179.0(4) . . . . ?
N1 Lu1 N2 C29 11.7(3) . . . . ?
N1 Lu1 O6 C24 -89.5(5) . . . . ?
N1 Lu1 O5 C25 141.6(5) . . . . ?
N1 Lu1 O2 C36 29.4(6) . . . . ?
N1 Lu1 O3 C33 142.0(5) . . . . ?
N1 Lu1 O4 C32 -32.3(7) . . . . ?
N1 C30 C15 C16 0.2(8) . . . . ?
N1 C30 C29 N2 2.5(7) . . . . ?
N1 C30 C29 C14 -177.7(5) . . . . ?
N1 C18 C17 C16 0.0(8) . . . . ?
C18 C17 C16 C15 0.7(8) . . . . ?
C36 C35 C3 C2 -179.6(5) . . . . ?
C29 C30 C15 C16 177.1(5) . . . . ?
C29 C30 N1 Lu1 8.1(6) . . . . ?
C29 C30 N1 C18 -176.6(4) . . . . ?
N4 C27 C12 C11 0.2(10) . . . . ?
N4 C9 C10 C11 0.2(13) . . . . ?
O4 Lu1 O1 C37 77.2(5) . . . . ?
O4 Lu1 N2 N3 -14.7(5) . . . . ?
O4 Lu1 N2 C29 176.0(3) . . . . ?
O4 Lu1 O6 C24 58.4(5) . . . . ?
O4 Lu1 O5 C25 -57.5(5) . . . . ?
O4 Lu1 O2 C36 -141.9(5) . . . . ?
O4 Lu1 O3 C33 -16.7(5) . . . . ?
O4 Lu1 N1 C30 -173.6(3) . . . . ?
O4 Lu1 N1 C18 11.3(5) . . . . ?
O4 C32 C22 C33 -8.0(10) . . . . ?
C21 C31 C32 O4 -172.3(6) . . . . ?
C21 C31 C32 C22 10.8(11) . . . . ?
C38 C37 C4 C36 -177.2(5) . . . . ?
C19 S2 C31 C21 0.7(5) . . . . ?
C19 S2 C31 C32 178.1(6) . . . . ?
C12 C27 N4 C9 0.7(9) . . . . ?
C31 S2 C19 C20 0.3(6) . . . . ?
C31 C21 C20 C19 1.6(8) . . . . ?
C31 C32 C22 C33 168.7(6) . . . . ?
C8 C25 C26 F9 8.8(7) . . . . ?
C8 C25 C26 F8 130.0(5) . . . . ?
C8 C25 C26 F7 -112.7(6) . . . . ?
C4 C37 C38 F1 -12.4(8) . . . . ?
C4 C37 C38 F3 -133.1(5) . . . . ?
C4 C37 C38 F2 108.5(6) . . . . ?
C26 C25 C8 C24 175.3(5) . . . . ?
F5 C34 C33 O3 56.3(11) . . . . ?
F5 C34 C33 C22 -122.2(9) . . . . ?
F4 C34 C33 O3 -55.1(9) . . . . ?
F4 C34 C33 C22 126.3(7) . . . . ?
F6 C34 C33 O3 -172.8(8) . . . . ?
F6 C34 C33 C22 8.7(13) . . . . ?
C34 C33 C22 C32 178.0(7) . . . . ?
C20 C21 C31 S2 -1.4(7) . . . . ?
C20 C21 C31 C32 -178.4(7) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C5 C7A C23 C7 -10(2) . . . . ?
C5 C7A C23 S3 122(11) . . . . ?
C5 C7A C23 S3A -14(3) . . . . ?
C5 C7A C23 C24 175.9(11) . . . . ?
C5 S3 C23 C7 0.6(9) . . . . ?
C5 S3 C23 C7A -49(10) . . . . ?
C5 S3 C23 S3A -2.4(6) . . . . ?
C5 S3 C23 C24 -179.9(5) . . . . ?
C6 C7 C23 C7A 6.1(17) . . . . ?
C6 C7 C23 S3 -1.1(13) . . . . ?
C6 C7 C23 S3A 159(8) . . . . ?
C6 C7 C23 C24 179.5(7) . . . . ?
C6 S3A C23 C7 -18(7) . . . . ?
C6 S3A C23 C7A 10.4(19) . . . . ?
C6 S3A C23 S3 3.2(7) . . . . ?
C6 S3A C23 C24 -179.3(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 177 39 ' '
2 0.067 0.168 0.237 15 2 ' '
3 0.500 1.000 1.000 177 39 ' '
4 0.433 0.668 0.263 15 2 ' '
5 0.567 0.332 0.737 15 2 ' '
6 0.933 0.832 0.763 15 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_hst62
_database_code_depnum_ccdc_archive 'CCDC 1818862'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37.98 H22 F9 Gd N4 O6 S3'
_chemical_formula_sum            'C38 H22 F9 Gd N4 O6 S3'
_chemical_formula_weight         1055.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H38gd1 f9 N4 o6 S3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   24.2809(13)
_cell_length_b                   10.2995(7)
_cell_length_c                   16.5074(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.050(6)
_cell_angle_gamma                90.00
_cell_volume                     4117.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3980
_cell_measurement_theta_min      2.8380
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20182
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  178.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00  -41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   19.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega   72.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000  -90.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271314000
_diffrn_orient_matrix_UB_12      0.0230965000
_diffrn_orient_matrix_UB_13      -0.0102594000
_diffrn_orient_matrix_UB_21      0.0110439000
_diffrn_orient_matrix_UB_22      0.0568452000
_diffrn_orient_matrix_UB_23      -0.0169810000
_diffrn_orient_matrix_UB_31      0.0000444000
_diffrn_orient_matrix_UB_32      -0.0314513000
_diffrn_orient_matrix_UB_33      -0.0382064000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7125
_reflns_number_total             9306
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.687
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9306
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0354P)²+16.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.766270(11) 0.97294(3) 0.579219(15) 0.01627(9) Uani 1 1 d . . .
S2 S 0.60524(11) 0.8817(3) 0.28042(16) 0.0274(4) Uani 0.614(4) 1 d P A 5
S2A S 0.6487(2) 0.6842(4) 0.3909(2) 0.0274(4) Uani 0.386(4) 1 d PD A 6
C21A C 0.6164(7) 0.8475(12) 0.2839(8) 0.0274(4) Uani 0.386(4) 1 d PD A 6
H21A H 0.6161 0.9196 0.2500 0.033 Uiso 0.386(4) 1 calc PR A 6
C21 C 0.6436(5) 0.7018(7) 0.3735(7) 0.0274(4) Uani 0.614(4) 1 d PD A 5
H21 H 0.6639 0.6571 0.4144 0.033 Uiso 0.614(4) 1 calc PR A 5
S1 S 0.59844(7) 1.26725(18) 0.54945(11) 0.0362(4) Uani 1 1 d . . .
S3 S 0.82077(7) 0.52328(16) 0.52109(11) 0.0329(4) Uani 1 1 d . . .
F4 F 0.6731(2) 1.3214(4) 0.3436(3) 0.0588(14) Uani 1 1 d . . .
F6 F 0.76269(18) 1.3329(4) 0.3591(3) 0.0439(11) Uani 1 1 d . . .
F8 F 0.94720(17) 1.1409(4) 0.6675(3) 0.0484(11) Uani 1 1 d . . .
F5 F 0.71280(15) 1.3780(3) 0.4573(2) 0.0341(9) Uani 1 1 d . . .
F9 F 1.00121(16) 0.9897(4) 0.6300(3) 0.0490(12) Uani 1 1 d . . .
F7 F 0.97005(16) 1.1324(4) 0.5433(3) 0.0485(11) Uani 1 1 d . . .
F1 F 0.6381(2) 0.6076(4) 0.6920(2) 0.0482(11) Uani 1 1 d . . .
F3 F 0.59062(18) 0.6244(4) 0.5773(3) 0.0526(12) Uani 1 1 d . . .
F2 F 0.67571(18) 0.5688(4) 0.5816(3) 0.0442(10) Uani 1 1 d . . .
O5 O 0.86054(16) 1.0435(4) 0.5766(2) 0.0216(8) Uani 1 1 d . B .
O1 O 0.70929(16) 0.8085(4) 0.6271(2) 0.0218(8) Uani 1 1 d . . .
O3 O 0.75843(15) 1.1388(4) 0.4808(2) 0.0206(8) Uani 1 1 d . . .
O6 O 0.81834(16) 0.8010(4) 0.5342(2) 0.0222(9) Uani 1 1 d . B .
O4 O 0.71739(16) 0.8848(4) 0.4628(2) 0.0208(8) Uani 1 1 d . . .
O2 O 0.67716(15) 1.0630(4) 0.5882(2) 0.0199(8) Uani 1 1 d . . .
N2 N 0.81324(19) 0.9173(5) 0.7191(3) 0.0222(10) Uani 1 1 d . C .
N1 N 0.77251(19) 1.1537(5) 0.6876(3) 0.0190(10) Uani 1 1 d . . .
N3 N 0.83617(19) 0.7983(5) 0.7238(3) 0.0215(10) Uani 1 1 d . . .
C34 C 0.7170(3) 1.2968(6) 0.3948(4) 0.0280(13) Uani 1 1 d . . .
C30 C 0.7949(2) 1.1338(6) 0.7649(3) 0.0235(12) Uani 1 1 d . C .
C26 C 0.9558(3) 1.0590(6) 0.6074(4) 0.0326(15) Uani 1 1 d . B .
C2 C 0.4969(3) 1.2117(7) 0.5643(4) 0.0362(4) Uani 1 1 d . . .
H2 H 0.4589 1.2221 0.5650 0.043 Uiso 1 1 calc R . .
C7A C 0.9268(6) 0.5538(13) 0.5647(10) 0.0329(4) Uani 0.486(9) 1 d P B 1
H7A H 0.9598 0.5919 0.5845 0.040 Uiso 0.486(9) 1 calc PR B 1
C4 C 0.6171(2) 0.8820(6) 0.5923(3) 0.0236(12) Uani 1 1 d . . .
H4 H 0.5807 0.8540 0.5848 0.028 Uiso 1 1 calc R . .
C20 C 0.6037(2) 0.6396(6) 0.3172(3) 0.0274(4) Uani 1 1 d D . .
H20A H 0.5923 0.5537 0.3115 0.033 Uiso 0.386(4) 1 calc PR A 6
H20 H 0.5936 0.5525 0.3169 0.033 Uiso 0.614(4) 1 calc PR A 5
C10A C 0.9522(6) 0.4193(17) 0.7861(9) 0.0404(8) Uani 0.481(6) 1 d P C 4
H10A H 0.9723 0.3425 0.7907 0.048 Uiso 0.481(6) 1 calc PR C 4
C8 C 0.9124(2) 0.8468(6) 0.5718(3) 0.0242(13) Uani 1 1 d . B .
H8 H 0.9477 0.8119 0.5798 0.029 Uiso 1 1 calc R . .
C3 C 0.5237(3) 1.0895(7) 0.5816(4) 0.0362(4) Uani 1 1 d . . .
H3 H 0.5069 1.0126 0.5962 0.043 Uiso 1 1 calc R . .
C7 C 0.9259(5) 0.5536(13) 0.5158(9) 0.0329(4) Uani 0.514(9) 1 d P B 2
H7 H 0.9602 0.5914 0.5100 0.040 Uiso 0.514(9) 1 calc PR B 2
C27 C 0.8941(3) 0.6367(7) 0.7890(4) 0.0404(8) Uani 1 1 d D . .
N4 N 0.9215(4) 0.5841(11) 0.8546(6) 0.0404(8) Uani 0.519(6) 1 d PD C 3
N4A N 0.9479(3) 0.6438(12) 0.8181(7) 0.0404(8) Uani 0.481(6) 1 d PD C 4
C6A C 0.9171(6) 0.4186(14) 0.5575(9) 0.0329(4) Uani 0.486(9) 1 d P B 1
H6A H 0.9447 0.3566 0.5663 0.040 Uiso 0.486(9) 1 calc PR B 1
C9 C 0.9388(6) 0.4599(12) 0.8563(9) 0.0404(8) Uani 0.519(6) 1 d PD C 3
H9 H 0.9623 0.4336 0.9001 0.048 Uiso 0.519(6) 1 calc PR C 3
C12 C 0.8703(3) 0.5377(7) 0.7410(4) 0.0404(8) Uani 0.977(17) 1 d P C .
H12 H 0.8389 0.5550 0.7071 0.048 Uiso 1 1 calc R . .
C10 C 0.9239(6) 0.3688(15) 0.7972(8) 0.0404(8) Uani 0.519(6) 1 d P C 3
H10 H 0.9361 0.2832 0.7986 0.048 Uiso 0.519(6) 1 calc PR C 3
C13 C 0.8800(3) 0.8555(8) 0.8535(3) 0.0368(17) Uani 1 1 d . . .
H13 H 0.9031 0.8328 0.8986 0.044 Uiso 1 1 calc R C .
C24 C 0.8677(2) 0.7637(6) 0.5478(4) 0.0254(13) Uani 1 1 d . . .
C1 C 0.5310(3) 1.3114(7) 0.5468(4) 0.0362(4) Uani 1 1 d . . .
H1 H 0.5186 1.3950 0.5346 0.043 Uiso 1 1 calc R . .
C6 C 0.9140(5) 0.4177(13) 0.5049(9) 0.0329(4) Uani 0.514(9) 1 d P B 2
H6 H 0.9410 0.3555 0.4982 0.040 Uiso 0.514(9) 1 calc PR B 2
C11 C 0.8925(3) 0.4141(8) 0.7428(4) 0.0404(8) Uani 1 1 d . . .
H11 H 0.8829 0.3603 0.6988 0.048 Uiso 0.519(6) 1 calc PR C 3
H11A H 0.8750 0.3398 0.7218 0.048 Uiso 0.481(6) 1 calc PR C 4
C37 C 0.6582(2) 0.7902(6) 0.6109(3) 0.0199(12) Uani 1 1 d . . .
C15 C 0.7927(2) 1.2249(6) 0.8252(3) 0.0257(13) Uani 1 1 d . . .
H15 H 0.8078 1.2074 0.8774 0.031 Uiso 1 1 calc R . .
C5A C 0.8635(6) 0.3880(17) 0.5365(9) 0.0329(4) Uani 0.486(9) 1 d P B 1
H5A H 0.8508 0.3031 0.5308 0.040 Uiso 0.486(9) 1 calc PR B 1
C5 C 0.8587(6) 0.3888(16) 0.5054(9) 0.0329(4) Uani 0.514(9) 1 d P B 2
H5 H 0.8441 0.3059 0.4981 0.040 Uiso 0.514(9) 1 calc PR B 2
C22 C 0.6855(2) 1.0665(6) 0.3849(3) 0.0240(13) Uani 1 1 d . . .
H22 H 0.6604 1.0954 0.3437 0.029 Uiso 1 1 calc R . .
C29 C 0.8216(2) 1.0048(6) 0.7792(3) 0.0227(13) Uani 1 1 d . . .
C36 C 0.6284(2) 1.0164(6) 0.5844(3) 0.0187(11) Uani 1 1 d . . .
C25 C 0.9050(2) 0.9776(6) 0.5835(3) 0.0200(12) Uani 1 1 d . . .
C28 C 0.8697(3) 0.7675(7) 0.7892(3) 0.0283(14) Uani 1 1 d . C .
C14 C 0.8555(3) 0.9746(7) 0.8489(4) 0.0308(15) Uani 1 1 d . C .
H14 H 0.8611 1.0344 0.8909 0.037 Uiso 1 1 calc R . .
C16 C 0.7677(3) 1.3426(7) 0.8075(4) 0.0306(15) Uani 1 1 d . . .
H16 H 0.7656 1.4050 0.8479 0.037 Uiso 1 1 calc R . .
C33 C 0.7209(2) 1.1555(6) 0.4235(3) 0.0223(12) Uani 1 1 d . . .
C31 C 0.6491(3) 0.8396(6) 0.3603(3) 0.0274(4) Uani 1 1 d D . .
C19 C 0.5841(2) 0.7318(6) 0.2654(3) 0.0274(4) Uani 1 1 d D A .
H19 H 0.5591 0.7111 0.2220 0.033 Uiso 0.614(4) 1 calc PR A 5
H19A H 0.5554 0.7230 0.2255 0.033 Uiso 0.386(4) 1 calc PR A 6
C32 C 0.6861(2) 0.9313(6) 0.4056(3) 0.0196(12) Uani 1 1 d . A .
C18 C 0.7482(2) 1.2689(6) 0.6716(4) 0.0267(13) Uani 1 1 d . . .
H18 H 0.7324 1.2834 0.6194 0.032 Uiso 1 1 calc R . .
C17 C 0.7454(2) 1.3679(6) 0.7283(4) 0.0277(13) Uani 1 1 d . . .
H17 H 0.7294 1.4476 0.7144 0.033 Uiso 1 1 calc R . .
C35 C 0.5823(3) 1.1091(7) 0.5720(4) 0.0362(4) Uani 1 1 d . . .
C23 C 0.8776(3) 0.6230(6) 0.5367(4) 0.0329(4) Uani 1 1 d . B .
C38 C 0.6403(3) 0.6470(6) 0.6154(4) 0.0276(13) Uani 1 1 d . . .
C9A C 0.9766(6) 0.5309(13) 0.8176(9) 0.0404(8) Uani 0.481(6) 1 d PD C 4
H9A H 1.0132 0.5287 0.8387 0.048 Uiso 0.481(6) 1 calc PR C 4


_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
Gd1 O5 2.405(4) . ?
Gd1 O1 2.358(4) . ?
Gd1 O3 2.356(4) . ?
Gd1 O6 2.328(4) . ?
Gd1 O4 2.368(4) . ?
Gd1 O2 2.368(4) . ?
Gd1 N2 2.566(4) . ?
Gd1 N1 2.580(5) . ?
S2 C31 1.692(6) . ?
S2 C19 1.640(7) . ?
S2A C20 1.641(4) . ?
S2A C31 1.678(8) . ?
C21A H21A 0.9300 . ?
C21A C31 1.445(5) . ?
C21A C19 1.447(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.443(5) . ?
C21 C31 1.443(5) . ?
S1 C1 1.696(7) . ?
S1 C35 1.722(7) . ?
S3 C5A 1.745(16) . ?
S3 C5 1.694(15) . ?
S3 C23 1.724(7) . ?
F4 C34 1.336(7) . ?
F6 C34 1.346(7) . ?
F8 C26 1.331(7) . ?
F5 C34 1.338(7) . ?
F9 C26 1.343(7) . ?
F7 C26 1.365(8) . ?
F1 C38 1.332(7) . ?
F3 C38 1.340(7) . ?
F2 C38 1.330(7) . ?
O5 C25 1.273(6) . ?
O1 C37 1.266(7) . ?
O3 C33 1.278(6) . ?
O6 C24 1.263(7) . ?
O4 C32 1.264(6) . ?
O2 C36 1.275(6) . ?
N2 N3 1.346(7) . ?
N2 C29 1.345(8) . ?
N1 C30 1.366(7) . ?
N1 C18 1.343(8) . ?
N3 C28 1.344(7) . ?
C34 C33 1.532(8) . ?
C30 C15 1.373(8) . ?
C30 C29 1.489(9) . ?
C26 C25 1.521(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.437(9) . ?
C2 C1 1.363(9) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.416(19) . ?
C7A C23 1.439(15) . ?
C4 H4 0.9300 . ?
C4 C37 1.392(8) . ?
C4 C36 1.419(8) . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.342(8) . ?
C10A H10A 0.9300 . ?
C10A C11 1.569(17) . ?
C10A C9A 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C24 1.416(8) . ?
C8 C25 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C35 1.456(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.438(18) . ?
C7 C23 1.437(14) . ?
C27 N4 1.344(11) . ?
C27 N4A 1.362(5) . ?
C27 C12 1.392(10) . ?
C27 C28 1.471(9) . ?
N4 C9 1.346(13) . ?
N4A C9A 1.357(13) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.36(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.227(15) . ?
C13 H13 0.9300 . ?
C13 C28 1.404(9) . ?
C13 C14 1.363(10) . ?
C24 C23 1.482(9) . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.375(19) . ?
C11 H11 0.9300 . ?
C11 H11A 0.9300 . ?
C37 C38 1.541(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(9) . ?
C5A H5A 0.9300 . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C22 C33 1.381(8) . ?
C22 C32 1.434(8) . ?
C29 C14 1.401(8) . ?
C36 C35 1.475(8) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.404(9) . ?
C31 C32 1.470(8) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.389(8) . ?
C17 H17 0.9300 . ?
C9A H9A 0.9300 . ?

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 Gd1 N2 73.79(14) . . ?
O5 Gd1 N1 77.59(14) . . ?
O1 Gd1 O5 143.59(13) . . ?
O1 Gd1 O4 74.01(13) . . ?
O1 Gd1 O2 72.54(13) . . ?
O1 Gd1 N2 76.82(14) . . ?
O1 Gd1 N1 107.02(14) . . ?
O3 Gd1 O5 78.40(13) . . ?
O3 Gd1 O1 136.99(13) . . ?
O3 Gd1 O4 72.95(13) . . ?
O3 Gd1 O2 74.32(13) . . ?
O3 Gd1 N2 142.32(15) . . ?
O3 Gd1 N1 87.31(14) . . ?
O6 Gd1 O5 71.64(13) . . ?
O6 Gd1 O1 84.58(14) . . ?
O6 Gd1 O3 110.53(13) . . ?
O6 Gd1 O4 72.64(13) . . ?
O6 Gd1 O2 146.83(14) . . ?
O6 Gd1 N2 84.27(15) . . ?
O6 Gd1 N1 139.80(14) . . ?
O4 Gd1 O5 121.63(13) . . ?
O4 Gd1 O2 78.07(13) . . ?
O4 Gd1 N2 144.10(15) . . ?
O4 Gd1 N1 147.31(14) . . ?
O2 Gd1 O5 139.26(13) . . ?
O2 Gd1 N2 112.40(14) . . ?
O2 Gd1 N1 71.52(13) . . ?
N2 Gd1 N1 62.39(15) . . ?
C19 S2 C31 92.8(3) . . ?
C20 S2A C31 93.5(4) . . ?
C31 C21A H21A 123.4 . . ?
C31 C21A C19 113.2(7) . . ?
C19 C21A H21A 123.4 . . ?
C20 C21 H21 123.1 . . ?
C31 C21 H21 123.1 . . ?
C31 C21 C20 113.8(7) . . ?
C1 S1 C35 91.4(3) . . ?
C5 S3 C5A 17.2(6) . . ?
C5 S3 C23 94.1(6) . . ?
C23 S3 C5A 89.6(6) . . ?
C25 O5 Gd1 129.7(4) . . ?
C37 O1 Gd1 128.7(4) . . ?
C33 O3 Gd1 128.8(4) . . ?
C24 O6 Gd1 134.8(4) . . ?
C32 O4 Gd1 134.6(4) . . ?
C36 O2 Gd1 134.3(4) . . ?
N3 N2 Gd1 114.3(3) . . ?
C29 N2 Gd1 123.2(4) . . ?
C29 N2 N3 121.8(5) . . ?
C30 N1 Gd1 122.6(4) . . ?
C18 N1 Gd1 119.9(4) . . ?
C18 N1 C30 117.2(5) . . ?
C28 N3 N2 119.1(5) . . ?
F4 C34 F6 108.5(5) . . ?
F4 C34 F5 105.6(5) . . ?
F4 C34 C33 113.9(5) . . ?
F6 C34 C33 111.3(5) . . ?
F5 C34 F6 106.0(5) . . ?
F5 C34 C33 111.2(5) . . ?
N1 C30 C15 122.7(6) . . ?
N1 C30 C29 115.0(5) . . ?
C15 C30 C29 122.3(5) . . ?
F8 C26 F9 107.4(5) . . ?
F8 C26 F7 106.8(5) . . ?
F8 C26 C25 112.0(5) . . ?
F9 C26 F7 105.2(5) . . ?
F9 C26 C25 114.5(5) . . ?
F7 C26 C25 110.4(5) . . ?
C3 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C1 C2 C3 115.3(6) . . ?
C6A C7A H7A 125.3 . . ?
C6A C7A C23 109.3(11) . . ?
C23 C7A H7A 125.3 . . ?
C37 C4 H4 118.6 . . ?
C37 C4 C36 122.8(5) . . ?
C36 C4 H4 118.6 . . ?
S2A C20 H20A 121.2 . . ?
S2A C20 H20 115.8 . . ?
C21 C20 S2A 11.0(4) . . ?
C21 C20 H20A 132.0 . . ?
C21 C20 H20 126.6 . . ?
H20A C20 H20 5.7 . . ?
C19 C20 S2A 117.5(5) . . ?
C19 C20 C21 106.8(6) . . ?
C19 C20 H20A 121.2 . . ?
C19 C20 H20 126.6 . . ?
C11 C10A H10A 118.0 . . ?
C9A C10A H10A 118.0 . . ?
C9A C10A C11 124.0(13) . . ?
C24 C8 H8 119.1 . . ?
C25 C8 H8 119.1 . . ?
C25 C8 C24 121.8(5) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C35 106.8(6) . . ?
C35 C3 H3 126.6 . . ?
C6 C7 H7 124.6 . . ?
C23 C7 H7 124.6 . . ?
C23 C7 C6 110.7(10) . . ?
N4 C27 N4A 47.9(7) . . ?
N4 C27 C12 109.0(8) . . ?
N4 C27 C28 122.9(8) . . ?
N4A C27 C12 126.1(8) . . ?
N4A C27 C28 109.0(8) . . ?
C12 C27 C28 121.4(6) . . ?
C27 N4 C9 122.4(11) . . ?
C9A N4A C27 115.7(11) . . ?
C7A C6A H6A 123.2 . . ?
C5A C6A C7A 113.6(13) . . ?
C5A C6A H6A 123.2 . . ?
N4 C9 H9 117.8 . . ?
N4 C9 C10 124.4(13) . . ?
C10 C9 H9 117.8 . . ?
C27 C12 H12 119.5 . . ?
C11 C12 C27 121.1(7) . . ?
C11 C12 H12 119.5 . . ?
C9 C10 H10 124.0 . . ?
C11 C10 C9 112.1(12) . . ?
C11 C10 H10 124.0 . . ?
C28 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C28 119.1(6) . . ?
O6 C24 C8 124.3(5) . . ?
O6 C24 C23 115.8(5) . . ?
C8 C24 C23 119.9(5) . . ?
S1 C1 H1 123.4 . . ?
C2 C1 S1 113.1(5) . . ?
C2 C1 H1 123.4 . . ?
C7 C6 H6 123.3 . . ?
C5 C6 C7 113.4(12) . . ?
C5 C6 H6 123.3 . . ?
C10A C11 H11 123.3 . . ?
C10A C11 H11A 125.5 . . ?
C12 C11 C10A 109.0(9) . . ?
C12 C11 H11 117.0 . . ?
C12 C11 H11A 125.5 . . ?
C10 C11 C10A 34.5(8) . . ?
C10 C11 C12 125.9(10) . . ?
C10 C11 H11 117.0 . . ?
C10 C11 H11A 101.8 . . ?
H11 C11 H11A 30.3 . . ?
O1 C37 C4 128.5(5) . . ?
O1 C37 C38 114.1(5) . . ?
C4 C37 C38 117.4(5) . . ?
C30 C15 H15 120.4 . . ?
C30 C15 C16 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
S3 C5A H5A 123.2 . . ?
C6A C5A S3 113.6(12) . . ?
C6A C5A H5A 123.2 . . ?
S3 C5 H5 124.3 . . ?
C6 C5 S3 111.4(11) . . ?
C6 C5 H5 124.3 . . ?
C33 C22 H22 118.7 . . ?
C33 C22 C32 122.6(5) . . ?
C32 C22 H22 118.7 . . ?
N2 C29 C30 116.1(5) . . ?
N2 C29 C14 120.4(6) . . ?
C14 C29 C30 123.4(6) . . ?
O2 C36 C4 123.2(5) . . ?
O2 C36 C35 117.1(5) . . ?
C4 C36 C35 119.7(5) . . ?
O5 C25 C26 113.4(5) . . ?
O5 C25 C8 128.9(5) . . ?
C8 C25 C26 117.7(5) . . ?
N3 C28 C27 115.8(6) . . ?
N3 C28 C13 121.3(6) . . ?
C13 C28 C27 122.9(6) . . ?
C13 C14 C29 118.3(6) . . ?
C13 C14 H14 120.9 . . ?
C29 C14 H14 120.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
O3 C33 C34 112.5(5) . . ?
O3 C33 C22 129.8(6) . . ?
C22 C33 C34 117.7(5) . . ?
S2A C31 S2 117.5(4) . . ?
C21A C31 S2 13.6(8) . . ?
C21A C31 S2A 107.5(6) . . ?
C21A C31 C32 133.3(6) . . ?
C21 C31 S2 108.0(5) . . ?
C21 C31 S2A 9.8(3) . . ?
C21 C31 C21A 97.8(6) . . ?
C21 C31 C32 127.9(5) . . ?
C32 C31 S2 124.0(5) . . ?
C32 C31 S2A 118.4(4) . . ?
S2 C19 H19 120.8 . . ?
S2 C19 H19A 114.2 . . ?
C21A C19 S2 15.0(7) . . ?
C21A C19 H19 131.7 . . ?
C21A C19 H19A 126.7 . . ?
C20 C19 S2 118.4(5) . . ?
C20 C19 C21A 106.6(6) . . ?
C20 C19 H19 120.8 . . ?
C20 C19 H19A 126.7 . . ?
H19 C19 H19A 10.1 . . ?
O4 C32 C22 122.8(5) . . ?
O4 C32 C31 116.7(5) . . ?
C22 C32 C31 120.5(5) . . ?
N1 C18 H18 118.1 . . ?
N1 C18 C17 123.9(6) . . ?
C17 C18 H18 118.1 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.2(6) . . ?
C18 C17 H17 121.4 . . ?
C3 C35 S1 113.2(5) . . ?
C3 C35 C36 129.2(6) . . ?
C36 C35 S1 117.4(5) . . ?
C7A C23 S3 112.9(7) . . ?
C7A C23 C24 125.6(8) . . ?
C7 C23 S3 109.0(7) . . ?
C7 C23 C7A 32.6(7) . . ?
C7 C23 C24 131.1(7) . . ?
C24 C23 S3 117.8(5) . . ?
F1 C38 F3 107.3(5) . . ?
F1 C38 C37 111.6(5) . . ?
F3 C38 C37 113.0(5) . . ?
F2 C38 F1 106.5(5) . . ?
F2 C38 F3 106.5(5) . . ?
F2 C38 C37 111.5(5) . . ?
C10A C9A H9A 119.7 . . ?
N4A C9A C10A 120.6(14) . . ?
N4A C9A H9A 119.7 . . ?

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
Gd1 O5 C25 C26 -160.2(4) . . . . ?
Gd1 O5 C25 C8 20.4(9) . . . . ?
Gd1 O1 C37 C4 -31.2(8) . . . . ?
Gd1 O1 C37 C38 150.9(4) . . . . ?
Gd1 O3 C33 C34 157.1(4) . . . . ?
Gd1 O3 C33 C22 -24.2(9) . . . . ?
Gd1 O6 C24 C8 -26.6(9) . . . . ?
Gd1 O6 C24 C23 153.7(4) . . . . ?
Gd1 O4 C32 C22 20.1(8) . . . . ?
Gd1 O4 C32 C31 -159.7(4) . . . . ?
Gd1 O2 C36 C4 16.0(8) . . . . ?
Gd1 O2 C36 C35 -164.8(4) . . . . ?
Gd1 N2 N3 C28 168.7(4) . . . . ?
Gd1 N2 C29 C30 8.4(7) . . . . ?
Gd1 N2 C29 C14 -169.2(4) . . . . ?
Gd1 N1 C30 C15 -172.3(4) . . . . ?
Gd1 N1 C30 C29 7.0(7) . . . . ?
Gd1 N1 C18 C17 174.3(4) . . . . ?
S2 C31 C32 O4 -178.5(4) . . . . ?
S2 C31 C32 C22 1.8(8) . . . . ?
S2A C20 C19 S2 -1.2(8) . . . . ?
S2A C20 C19 C21A 8.7(11) . . . . ?
S2A C31 C32 O4 3.5(7) . . . . ?
S2A C31 C32 C22 -176.3(5) . . . . ?
C21A C31 C32 O4 -165.7(14) . . . . ?
C21A C31 C32 C22 14.6(16) . . . . ?
C21 C20 C19 S2 -3.5(9) . . . . ?
C21 C20 C19 C21A 6.4(13) . . . . ?
C21 C31 C32 O4 0.7(11) . . . . ?
C21 C31 C32 C22 -179.1(9) . . . . ?
F4 C34 C33 O3 -170.7(5) . . . . ?
F4 C34 C33 C22 10.4(8) . . . . ?
F6 C34 C33 O3 66.3(6) . . . . ?
F6 C34 C33 C22 -112.6(6) . . . . ?
F8 C26 C25 O5 45.5(7) . . . . ?
F8 C26 C25 C8 -135.1(6) . . . . ?
F5 C34 C33 O3 -51.6(7) . . . . ?
F5 C34 C33 C22 129.5(6) . . . . ?
F9 C26 C25 O5 168.0(5) . . . . ?
F9 C26 C25 C8 -12.6(8) . . . . ?
F7 C26 C25 O5 -73.4(6) . . . . ?
F7 C26 C25 C8 106.0(6) . . . . ?
O5 Gd1 O1 C37 -171.8(4) . . . . ?
O5 Gd1 O3 C33 156.9(5) . . . . ?
O5 Gd1 O6 C24 31.3(5) . . . . ?
O5 Gd1 O4 C32 -92.6(5) . . . . ?
O5 Gd1 O2 C36 175.1(4) . . . . ?
O5 Gd1 N2 N3 -90.1(4) . . . . ?
O5 Gd1 N2 C29 80.7(4) . . . . ?
O5 Gd1 N1 C30 -80.3(4) . . . . ?
O5 Gd1 N1 C18 106.5(4) . . . . ?
O1 Gd1 O5 C25 25.0(6) . . . . ?
O1 Gd1 O3 C33 -13.0(5) . . . . ?
O1 Gd1 O6 C24 -120.7(5) . . . . ?
O1 Gd1 O4 C32 123.6(5) . . . . ?
O1 Gd1 O2 C36 -26.8(4) . . . . ?
O1 Gd1 N2 N3 68.2(4) . . . . ?
O1 Gd1 N2 C29 -121.1(4) . . . . ?
O1 Gd1 N1 C30 62.3(4) . . . . ?
O1 Gd1 N1 C18 -110.9(4) . . . . ?
O1 C37 C38 F1 76.3(6) . . . . ?
O1 C37 C38 F3 -162.7(5) . . . . ?
O1 C37 C38 F2 -42.7(7) . . . . ?
O3 Gd1 O5 C25 -143.3(5) . . . . ?
O3 Gd1 O1 C37 -8.7(5) . . . . ?
O3 Gd1 O6 C24 100.8(5) . . . . ?
O3 Gd1 O4 C32 -28.4(5) . . . . ?
O3 Gd1 O2 C36 125.4(5) . . . . ?
O3 Gd1 N2 N3 -134.1(3) . . . . ?
O3 Gd1 N2 C29 36.6(5) . . . . ?
O3 Gd1 N1 C30 -159.0(4) . . . . ?
O3 Gd1 N1 C18 27.8(4) . . . . ?
O6 Gd1 O5 C25 -26.8(4) . . . . ?
O6 Gd1 O1 C37 -123.2(5) . . . . ?
O6 Gd1 O3 C33 91.7(5) . . . . ?
O6 Gd1 O4 C32 -147.1(5) . . . . ?
O6 Gd1 O2 C36 21.7(6) . . . . ?
O6 Gd1 N2 N3 -17.5(3) . . . . ?
O6 Gd1 N2 C29 153.2(4) . . . . ?
O6 Gd1 N1 C30 -39.7(5) . . . . ?
O6 Gd1 N1 C18 147.1(4) . . . . ?
O6 C24 C23 S3 -8.9(8) . . . . ?
O6 C24 C23 C7A -165.8(9) . . . . ?
O6 C24 C23 C7 152.8(10) . . . . ?
O4 Gd1 O5 C25 -81.8(5) . . . . ?
O4 Gd1 O1 C37 -49.7(4) . . . . ?
O4 Gd1 O3 C33 28.4(4) . . . . ?
O4 Gd1 O6 C24 164.4(6) . . . . ?
O4 Gd1 O2 C36 49.9(5) . . . . ?
O4 Gd1 N2 N3 31.9(5) . . . . ?
O4 Gd1 N2 C29 -157.4(4) . . . . ?
O4 Gd1 N1 C30 149.1(4) . . . . ?
O4 Gd1 N1 C18 -24.1(6) . . . . ?
O2 Gd1 O5 C25 168.1(4) . . . . ?
O2 Gd1 O1 C37 32.5(4) . . . . ?
O2 Gd1 O3 C33 -53.7(4) . . . . ?
O2 Gd1 O6 C24 -166.6(5) . . . . ?
O2 Gd1 O4 C32 48.6(5) . . . . ?
O2 Gd1 N2 N3 132.7(3) . . . . ?
O2 Gd1 N2 C29 -56.5(4) . . . . ?
O2 Gd1 N1 C30 126.7(4) . . . . ?
O2 Gd1 N1 C18 -46.5(4) . . . . ?
O2 C36 C35 S1 9.1(7) . . . . ?
O2 C36 C35 C3 -166.1(6) . . . . ?
N2 Gd1 O5 C25 62.4(5) . . . . ?
N2 Gd1 O1 C37 151.4(5) . . . . ?
N2 Gd1 O3 C33 -160.2(4) . . . . ?
N2 Gd1 O6 C24 -43.4(5) . . . . ?
N2 Gd1 O4 C32 160.5(4) . . . . ?
N2 Gd1 O2 C36 -94.0(5) . . . . ?
N2 Gd1 N1 C30 -2.3(4) . . . . ?
N2 Gd1 N1 C18 -175.4(5) . . . . ?
N2 N3 C28 C27 -178.7(5) . . . . ?
N2 N3 C28 C13 1.9(9) . . . . ?
N2 C29 C14 C13 0.7(9) . . . . ?
N1 Gd1 O5 C25 127.0(5) . . . . ?
N1 Gd1 O1 C37 96.2(5) . . . . ?
N1 Gd1 O3 C33 -125.2(5) . . . . ?
N1 Gd1 O6 C24 -10.6(6) . . . . ?
N1 Gd1 O4 C32 26.9(6) . . . . ?
N1 Gd1 O2 C36 -142.2(5) . . . . ?
N1 Gd1 N2 N3 -174.3(4) . . . . ?
N1 Gd1 N2 C29 -3.6(4) . . . . ?
N1 C30 C15 C16 -1.2(9) . . . . ?
N1 C30 C29 N2 -9.7(7) . . . . ?
N1 C30 C29 C14 167.8(6) . . . . ?
N1 C18 C17 C16 -2.3(9) . . . . ?
N3 N2 C29 C30 178.4(5) . . . . ?
N3 N2 C29 C14 0.9(8) . . . . ?
C30 N1 C18 C17 0.8(9) . . . . ?
C30 C15 C16 C17 -0.5(9) . . . . ?
C30 C29 C14 C13 -176.7(6) . . . . ?
C2 C3 C35 S1 3.0(7) . . . . ?
C2 C3 C35 C36 178.4(6) . . . . ?
C7A C6A C5A S3 1.6(17) . . . . ?
C4 C37 C38 F1 -101.9(6) . . . . ?
C4 C37 C38 F3 19.1(8) . . . . ?
C4 C37 C38 F2 139.1(5) . . . . ?
C4 C36 C35 S1 -171.6(4) . . . . ?
C4 C36 C35 C3 13.2(10) . . . . ?
C20 S2A C31 S2 3.7(5) . . . . ?
C20 S2A C31 C21A -6.3(11) . . . . ?
C20 S2A C31 C21 -11(4) . . . . ?
C20 S2A C31 C32 -178.1(5) . . . . ?
C20 C21 C31 S2 0.0(12) . . . . ?
C20 C21 C31 S2A 166(5) . . . . ?
C20 C21 C31 C21A -9.3(14) . . . . ?
C20 C21 C31 C32 -179.3(7) . . . . ?
C8 C24 C23 S3 171.4(5) . . . . ?
C8 C24 C23 C7A 14.4(12) . . . . ?
C8 C24 C23 C7 -27.0(13) . . . . ?
C3 C2 C1 S1 0.0(8) . . . . ?
C7 C6 C5 S3 -1.4(16) . . . . ?
C27 N4 C9 C10 -10(2) . . . . ?
C27 N4A C9A C10A 2.6(19) . . . . ?
C27 C12 C11 C10A -14.4(10) . . . . ?
C27 C12 C11 C10 19.8(14) . . . . ?
N4 C27 N4A C9A 65.6(12) . . . . ?
N4 C27 C12 C11 -26.1(10) . . . . ?
N4 C27 C28 N3 -169.6(8) . . . . ?
N4 C27 C28 C13 9.8(12) . . . . ?
N4 C9 C10 C11 0(2) . . . . ?
N4A C27 N4 C9 -100.3(14) . . . . ?
N4A C27 C12 C11 25.1(12) . . . . ?
N4A C27 C28 N3 138.8(7) . . . . ?
N4A C27 C28 C13 -41.8(10) . . . . ?
C6A C7A C23 S3 10.7(13) . . . . ?
C6A C7A C23 C7 -79.0(17) . . . . ?
C6A C7A C23 C24 168.6(9) . . . . ?
C9 C10 C11 C10A 65.1(17) . . . . ?
C9 C10 C11 C12 -4.7(18) . . . . ?
C12 C27 N4 C9 21.6(14) . . . . ?
C12 C27 N4A C9A -17.7(16) . . . . ?
C12 C27 C28 N3 -21.4(9) . . . . ?
C12 C27 C28 C13 158.0(7) . . . . ?
C24 C8 C25 O5 0.7(10) . . . . ?
C24 C8 C25 C26 -178.6(5) . . . . ?
C1 S1 C35 C3 -2.7(6) . . . . ?
C1 S1 C35 C36 -178.7(5) . . . . ?
C1 C2 C3 C35 -2.0(9) . . . . ?
C6 C7 C23 S3 -11.9(13) . . . . ?
C6 C7 C23 C7A 91.2(18) . . . . ?
C6 C7 C23 C24 -174.7(9) . . . . ?
C11 C10A C9A N4A 5(2) . . . . ?
C37 C4 C36 O2 4.8(8) . . . . ?
C37 C4 C36 C35 -174.4(5) . . . . ?
C15 C30 C29 N2 169.6(5) . . . . ?
C15 C30 C29 C14 -12.9(9) . . . . ?
C15 C16 C17 C18 2.1(9) . . . . ?
C5A S3 C5 C6 -80(3) . . . . ?
C5A S3 C23 C7A -8.4(9) . . . . ?
C5A S3 C23 C7 26.4(9) . . . . ?
C5A S3 C23 C24 -168.2(7) . . . . ?
C5 S3 C5A C6A 109(4) . . . . ?
C5 S3 C23 C7A -25.0(9) . . . . ?
C5 S3 C23 C7 9.7(9) . . . . ?
C5 S3 C23 C24 175.2(7) . . . . ?
C29 N2 N3 C28 -2.1(8) . . . . ?
C29 C30 C15 C16 179.6(5) . . . . ?
C36 C4 C37 O1 3.7(9) . . . . ?
C36 C4 C37 C38 -178.4(5) . . . . ?
C25 C8 C24 O6 1.0(9) . . . . ?
C25 C8 C24 C23 -179.3(6) . . . . ?
C28 C27 N4 C9 173.2(10) . . . . ?
C28 C27 N4A C9A -176.8(10) . . . . ?
C28 C27 C12 C11 -178.2(6) . . . . ?
C28 C13 C14 C29 -0.9(10) . . . . ?
C14 C13 C28 N3 -0.3(10) . . . . ?
C14 C13 C28 C27 -179.7(6) . . . . ?
C33 C22 C32 O4 2.8(9) . . . . ?
C33 C22 C32 C31 -177.5(5) . . . . ?
C31 S2 C19 C21A -36(3) . . . . ?
C31 S2 C19 C20 3.2(6) . . . . ?
C31 S2A C20 C21 10(4) . . . . ?
C31 S2A C20 C19 -1.5(6) . . . . ?
C31 C21A C19 S2 131(4) . . . . ?
C31 C21A C19 C20 -13.4(17) . . . . ?
C31 C21 C20 S2A -167(5) . . . . ?
C31 C21 C20 C19 2.1(12) . . . . ?
C19 S2 C31 S2A -4.2(5) . . . . ?
C19 S2 C31 C21A 41(3) . . . . ?
C19 S2 C31 C21 -1.6(8) . . . . ?
C19 S2 C31 C32 177.7(5) . . . . ?
C19 C21A C31 S2 -126(4) . . . . ?
C19 C21A C31 S2A 12.5(18) . . . . ?
C19 C21A C31 C21 13.3(16) . . . . ?
C19 C21A C31 C32 -177.5(8) . . . . ?
C32 C22 C33 O3 0.2(10) . . . . ?
C32 C22 C33 C34 178.9(5) . . . . ?
C18 N1 C30 C15 1.1(8) . . . . ?
C18 N1 C30 C29 -179.6(5) . . . . ?
C35 S1 C1 C2 1.5(6) . . . . ?
C23 S3 C5A C6A 3.9(11) . . . . ?
C23 S3 C5 C6 -5.0(11) . . . . ?
C23 C7A C6A C5A -7.7(18) . . . . ?
C23 C7 C6 C5 8.7(17) . . . . ?
C9A C10A C11 C12 1.0(16) . . . . ?
C9A C10A C11 C10 -126(2) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.284 0.250 137 29 ' '
2 0.500 0.715 0.750 137 29 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_hst100
_database_code_depnum_ccdc_archive 'CCDC 1530857'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 F9 N4 O6 S3 Tm'
_chemical_formula_sum            'C38 H22 F9 N4 O6 S3 Tm'
_chemical_formula_weight         1066.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H22 tm1 N4 O6 s3 f9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -8.0393 4.1821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7870(4)
_cell_length_b                   18.7993(5)
_cell_length_c                   15.3065(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.358(2)
_cell_angle_gamma                90
_cell_volume                     4236.41(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9680
_cell_measurement_theta_min      3.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17128
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.490
_diffrn_reflns_theta_min         3.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00    6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -19.0000  120.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   31.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega -118.00  -60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  178.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  101.00  128.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   85.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  107.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   78.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  110.00  167.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega  107.00  178.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 10 omega  103.00  169.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   68.00   94.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   71.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   88.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0676906000
_diffrn_orient_matrix_UB_12      0.0444384000
_diffrn_orient_matrix_UB_13      -0.0477733000
_diffrn_orient_matrix_UB_21      0.0720907000
_diffrn_orient_matrix_UB_22      -0.0587631000
_diffrn_orient_matrix_UB_23      0.0173814000
_diffrn_orient_matrix_UB_31      -0.0340259000
_diffrn_orient_matrix_UB_32      -0.0358646000
_diffrn_orient_matrix_UB_33      -0.0874637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7080
_reflns_number_total             8235
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.14
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+10.3804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-S2A
 1.68 with sigma of 0.02
 S2A-C20
 1.68 with sigma of 0.02
 C31-S2
 1.68 with sigma of 0.02
 S2-C19
 1.68 with sigma of 0.02
 C23-S3
 1.68 with sigma of 0.02
 S3-C5
 1.68 with sigma of 0.02
 C23-S3A
 1.68 with sigma of 0.02
 C35-S1A
 1.68 with sigma of 0.02
 C35-S1
 1.68 with sigma of 0.02
 S1-C1
 1.68 with sigma of 0.02
 C35-C3A
 1.46 with sigma of 0.02
 C3A-C1
 1.46 with sigma of 0.02
 C2-C3
 1.46 with sigma of 0.02
 C3-C35
 1.46 with sigma of 0.02
 C21-C20
 1.46 with sigma of 0.02
 C31-C19
 1.46 with sigma of 0.02
 C23-C7
 1.46 with sigma of 0.02
 C23-C7A
 1.46 with sigma of 0.02
 S1A-C2
 1.68 with sigma of 0.02
 S3A-C6
 1.68 with sigma of 0.005
 C31-C21A
 1.46 with sigma of 0.02
 C21A-C19
 1.46 with sigma of 0.02
 C6-C7
 1.46 with sigma of 0.02
 C31-C21
 1.46 with sigma of 0.005
 C7A-C5
 1.46 with sigma of 0.005
 C7-C6
 1.46 with sigma of 0.005
 C3-C2
 1.46 with sigma of 0.005
 C35-C3
 1.46 with sigma of 0.005
3. Restrained planarity
 S2A, C31, C21A, C19, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C3) = Uanis(S1A) = Uanis(C2) = Uanis(C1) = Uanis(S1) =
Uanis(C3A)
Uanis(C23) = Uanis(C7) = Uanis(S3A) = Uanis(C6) = Uanis(C5) = Uanis(S3) =
Uanis(C7A)
Uanis(C31) = Uanis(C21) = Uanis(S2) = Uanis(C19) = Uanis(C20) = Uanis(C21A) =
Uanis(S2A)
5. Others
 Sof(C3A)=Sof(H3A)=Sof(S1A)=Sof(H2B)=Sof(H1B)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(H2A)=Sof(H1A)=FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(S3A)=Sof(H6B)=Sof(H5B)=1-FVAR(2)
 Sof(S3)=Sof(C7)=Sof(H7)=Sof(H6A)=Sof(H5A)=FVAR(2)
 Sof(C21A)=Sof(H21A)=Sof(S2A)=Sof(H19A)=Sof(H20A)=1-FVAR(3)
 Sof(S2)=Sof(C21)=Sof(H21)=Sof(H19)=Sof(H20)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C3A(H3A), C7A(H7A), C7(H7), C3(H3), C15(H15), C8(H8), C21(H21),
 C4(H4), C18(H18), C22(H22), C2(H2B), C2(H2A), C16(H16), C19(H19), C19(H19A),
 C1(H1A), C1(H1B), C9(H9), C14(H14), C13(H13), C17(H17), C20(H20A), C20(H20),
 C12(H12), C10(H10), C6(H6B), C6(H6A), C5(H5A), C5(H5B), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.49213(2) 0.82200(2) 0.14824(2) 0.01686(10) Uani 1 1 d . . . . .
S2 S 0.77927(9) 0.82062(7) 0.35319(9) 0.0280(3) Uani 0.990(5) 1 d D . P A 5
S1 S 0.55014(13) 0.74740(12) 0.45876(10) 0.0324(4) Uani 0.854(4) 1 d D . P B 1
S3 S 0.64274(14) 0.99424(14) 0.36327(19) 0.0353(4) Uani 0.707(4) 1 d D . P C 3
C21A C 0.7964(18) 0.814(3) 0.3433(18) 0.0280(3) Uani 0.010(5) 1 d D . P A 6
H21A H 0.7503 0.8374 0.3690 0.034 Uiso 0.010(5) 1 calc R . P A 6
C3A C 0.535(2) 0.732(4) 0.4628(15) 0.0324(4) Uani 0.146(4) 1 d D . P B 2
H3A H 0.5846 0.7545 0.4420 0.039 Uiso 0.146(4) 1 calc R . P B 2
C7A C 0.6261(12) 1.0063(14) 0.3687(18) 0.0353(4) Uani 0.293(4) 1 d D . P C 4
H7A H 0.6668 0.9788 0.3403 0.042 Uiso 0.293(4) 1 calc R . P C 4
O4 O 0.6352(2) 0.8013(2) 0.2120(2) 0.0221(7) Uani 1 1 d . . . . .
O3 O 0.5636(2) 0.75664(19) 0.0468(2) 0.0212(7) Uani 1 1 d . . . . .
F6 F 0.7517(2) 0.6937(2) -0.0539(2) 0.0353(8) Uani 1 1 d . . . . .
F4 F 0.6106(2) 0.66540(19) -0.0769(2) 0.0330(7) Uani 1 1 d . . . . .
O2 O 0.4799(2) 0.7725(2) 0.2827(2) 0.0254(7) Uani 1 1 d . . . . .
O5 O 0.3523(2) 0.8665(2) 0.1769(2) 0.0250(7) Uani 1 1 d . . . . .
F5 F 0.6544(2) 0.77056(19) -0.10943(18) 0.0322(7) Uani 1 1 d . . . . .
F8 F 0.1928(2) 0.8365(2) 0.2494(2) 0.0368(8) Uani 1 1 d . . . . .
O6 O 0.5183(2) 0.91970(19) 0.2372(2) 0.0232(7) Uani 1 1 d . . . . .
O1 O 0.3961(2) 0.72779(19) 0.1230(2) 0.0227(7) Uani 1 1 d . . . . .
N1 N 0.4135(3) 0.8608(2) 0.0051(3) 0.0222(8) Uani 1 1 d . . . . .
F9 F 0.1808(2) 0.9298(3) 0.1700(2) 0.0525(11) Uani 1 1 d . . . . .
F1 F 0.2291(3) 0.6081(3) 0.1771(3) 0.0618(13) Uani 1 1 d . . . . .
F2 F 0.2165(3) 0.6888(2) 0.0787(3) 0.0524(11) Uani 1 1 d . . . . .
F7 F 0.1966(2) 0.9400(2) 0.3111(2) 0.0417(8) Uani 1 1 d . . . . .
S3A S 0.4788(3) 1.0675(3) 0.4085(4) 0.0353(4) Uani 0.293(4) 1 d D . P C 4
C7 C 0.4984(5) 1.0580(6) 0.4088(7) 0.0353(4) Uani 0.707(4) 1 d D . P C 3
H7 H 0.4384 1.0708 0.4138 0.042 Uiso 0.707(4) 1 calc R . P C 3
N3 N 0.6596(3) 0.9236(2) 0.0957(3) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.5777(3) 0.9058(2) 0.0596(3) 0.0209(8) Uani 1 1 d . . . . .
F3 F 0.3091(3) 0.6040(2) 0.0679(3) 0.0617(12) Uani 1 1 d . . . . .
S1A S 0.3877(7) 0.6581(7) 0.4648(6) 0.0324(4) Uani 0.146(4) 1 d D . P B 2
C3 C 0.4030(5) 0.6714(5) 0.4682(4) 0.0324(4) Uani 0.854(4) 1 d D . P B 1
H3 H 0.3482 0.6480 0.4540 0.039 Uiso 0.854(4) 1 calc R . P B 1
C30 C 0.4563(3) 0.8983(3) -0.0539(3) 0.0206(9) Uani 1 1 d . . . . .
C15 C 0.4149(4) 0.9169(3) -0.1358(3) 0.0285(11) Uani 1 1 d . . . . .
H15 H 0.4464 0.9432 -0.1746 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8075(4) 0.9750(3) 0.0936(4) 0.0313(11) Uani 1 1 d . . . . .
C29 C 0.5501(3) 0.9212(3) -0.0231(3) 0.0210(9) Uani 1 1 d . . . . .
C23 C 0.5271(4) 1.0009(3) 0.3527(4) 0.0353(4) Uani 1 1 d D . . . .
C25 C 0.3278(3) 0.9042(3) 0.2393(3) 0.0237(10) Uani 1 1 d . . . . .
C8 C 0.3805(4) 0.9450(3) 0.2974(3) 0.0281(11) Uani 1 1 d . . . . .
H8 H 0.3536 0.9689 0.3414 0.034 Uiso 1 1 calc R . . . .
S2A S 0.8827(19) 0.744(3) 0.225(2) 0.0280(3) Uani 0.010(5) 1 d D . P A 6
C21 C 0.8777(3) 0.7554(3) 0.2461(4) 0.0280(3) Uani 0.990(5) 1 d D . P A 5
H21 H 0.8956 0.7326 0.1966 0.034 Uiso 0.990(5) 1 calc R . P A 5
C4 C 0.3610(3) 0.6883(3) 0.2644(4) 0.0255(10) Uani 1 1 d . . . . .
H4 H 0.3221 0.6596 0.2932 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3507(3) 0.6928(3) 0.1740(4) 0.0242(10) Uani 1 1 d . . . . .
C32 C 0.7091(3) 0.7794(3) 0.1879(3) 0.0226(9) Uani 1 1 d . . . . .
N4 N 0.8637(3) 1.0106(3) 0.0452(4) 0.0412(12) Uani 1 1 d . . . . .
C28 C 0.7166(3) 0.9573(3) 0.0476(3) 0.0235(10) Uani 1 1 d . . . . .
C34 C 0.6667(3) 0.7178(3) -0.0503(3) 0.0262(11) Uani 1 1 d . . . . .
C18 C 0.3263(3) 0.8421(3) -0.0190(3) 0.0234(10) Uani 1 1 d . . . . .
H18 H 0.2956 0.8165 0.0210 0.028 Uiso 1 1 calc R . . . .
C31 C 0.7891(3) 0.7827(3) 0.2555(3) 0.0280(3) Uani 1 1 d D . . . .
C24 C 0.4750(3) 0.9520(3) 0.2926(3) 0.0233(10) Uani 1 1 d . . . . .
C26 C 0.2242(4) 0.9032(3) 0.2435(3) 0.0290(11) Uani 1 1 d . . . . .
C36 C 0.4312(3) 0.7274(3) 0.3144(3) 0.0228(10) Uani 1 1 d . . . . .
C22 C 0.7204(3) 0.7539(3) 0.1024(3) 0.0271(11) Uani 1 1 d . . . . .
H22 H 0.7784 0.7430 0.0877 0.032 Uiso 1 1 calc R . . . .
C33 C 0.6476(3) 0.7450(3) 0.0410(3) 0.0221(9) Uani 1 1 d . . . . .
C35 C 0.4517(4) 0.7129(3) 0.4080(3) 0.0324(4) Uani 1 1 d D . . . .
C2 C 0.4533(4) 0.6722(3) 0.5538(3) 0.0324(4) Uani 1 1 d D . . . .
H2B H 0.4373 0.6531 0.6063 0.039 Uiso 0.146(4) 1 calc R . P B 2
H2A H 0.4347 0.6489 0.6027 0.039 Uiso 0.854(4) 1 calc R . P B 1
C16 C 0.3256(4) 0.8958(3) -0.1595(3) 0.0287(11) Uani 1 1 d . . . . .
H16 H 0.2972 0.9066 -0.2147 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8886(3) 0.8020(3) 0.3836(3) 0.0280(3) Uani 1 1 d D . . . .
H19 H 0.9162 0.8141 0.4387 0.034 Uiso 0.990(5) 1 calc R . P A 5
H19A H 0.9115 0.8150 0.4400 0.034 Uiso 0.010(5) 1 calc R . P A 6
C1 C 0.5303(4) 0.7105(3) 0.5545(3) 0.0324(4) Uani 1 1 d D . . . .
H1A H 0.5698 0.7160 0.6050 0.039 Uiso 0.854(4) 1 calc R . P B 1
H1B H 0.5714 0.7210 0.6025 0.039 Uiso 0.146(4) 1 calc R . P B 2
C9 C 0.8296(4) 0.9555(3) 0.1802(4) 0.0375(13) Uani 1 1 d . . . . .
H9 H 0.7876 0.9326 0.2120 0.045 Uiso 1 1 calc R . . . .
C14 C 0.6079(4) 0.9570(3) -0.0762(3) 0.0291(11) Uani 1 1 d . . . . .
H14 H 0.5887 0.9680 -0.1342 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6928(4) 0.9754(3) -0.0405(4) 0.0310(11) Uani 1 1 d . . . . .
H13 H 0.7333 0.9990 -0.0733 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2802(3) 0.8585(3) -0.0989(3) 0.0277(11) Uani 1 1 d . . . . .
H17 H 0.2200 0.8449 -0.1118 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2755(4) 0.6474(3) 0.1249(4) 0.0366(13) Uani 1 1 d . . . . .
C20 C 0.9337(3) 0.7688(3) 0.3237(3) 0.0280(3) Uani 1 1 d D . . . .
H20A H 0.9950 0.7588 0.3369 0.034 Uiso 0.010(5) 1 calc R . P A 6
H20 H 0.9946 0.7561 0.3324 0.034 Uiso 0.990(5) 1 calc R . P A 5
C12 C 0.9451(5) 1.0274(5) 0.0847(5) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.9845 1.0535 0.0531 0.068 Uiso 1 1 calc R . . . .
C10 C 0.9163(5) 0.9712(5) 0.2183(5) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.9349 0.9571 0.2754 0.070 Uiso 1 1 calc R . . . .
C6 C 0.5777(3) 1.0921(3) 0.4559(4) 0.0353(4) Uani 1 1 d D . . . .
H6B H 0.5812 1.1284 0.4973 0.042 Uiso 0.293(4) 1 calc R . P C 4
H6A H 0.5757 1.1302 0.4944 0.042 Uiso 0.707(4) 1 calc R . P C 3
C5 C 0.6531(4) 1.0602(3) 0.4351(4) 0.0353(4) Uani 1 1 d D . . . .
H5A H 0.7100 1.0745 0.4601 0.042 Uiso 0.707(4) 1 calc R . P C 3
H5B H 0.7121 1.0703 0.4583 0.042 Uiso 0.293(4) 1 calc R . P C 4
C11 C 0.9739(5) 1.0084(6) 0.1690(6) 0.070(3) Uani 1 1 d . . . . .
H11 H 1.0320 1.0205 0.1930 0.083 Uiso 1 1 calc R . . . .


_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
Tm1 O4 2.279(3) . ?
Tm1 O3 2.311(3) . ?
Tm1 O2 2.281(3) . ?
Tm1 O5 2.310(3) . ?
Tm1 O6 2.297(3) . ?
Tm1 O1 2.280(3) . ?
Tm1 N1 2.492(4) . ?
Tm1 N2 2.498(4) . ?
S2 C31 1.675(5) . ?
S2 C19 1.677(5) . ?
S1 C35 1.712(5) . ?
S1 C1 1.673(5) . ?
S3 C23 1.707(6) . ?
S3 C5 1.654(6) . ?
C21A H21A 0.9300 . ?
C21A C31 1.46(2) . ?
C21A C19 1.46(2) . ?
C3A H3A 0.9300 . ?
C3A C35 1.467(19) . ?
C3A C1 1.469(19) . ?
C7A H7A 0.9300 . ?
C7A C23 1.466(17) . ?
C7A C5 1.464(5) . ?
O4 C32 1.255(6) . ?
O3 C33 1.273(6) . ?
F6 C34 1.342(6) . ?
F4 C34 1.328(6) . ?
O2 C36 1.240(6) . ?
O5 C25 1.269(6) . ?
F5 C34 1.343(6) . ?
F8 C26 1.342(7) . ?
O6 C24 1.265(6) . ?
O1 C37 1.260(6) . ?
N1 C30 1.349(6) . ?
N1 C18 1.354(6) . ?
F9 C26 1.340(6) . ?
F1 C38 1.325(7) . ?
F2 C38 1.323(7) . ?
F7 C26 1.340(6) . ?
S3A C23 1.709(7) . ?
S3A C6 1.637(4) . ?
C7 H7 0.9300 . ?
C7 C23 1.462(11) . ?
C7 C6 1.466(5) . ?
N3 N2 1.326(6) . ?
N3 C28 1.330(6) . ?
N2 C29 1.326(6) . ?
F3 C38 1.324(8) . ?
S1A C35 1.693(11) . ?
S1A C2 1.618(10) . ?
C3 H3 0.9300 . ?
C3 C35 1.449(5) . ?
C3 C2 1.445(4) . ?
C30 C15 1.388(7) . ?
C30 C29 1.486(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(8) . ?
C27 N4 1.342(7) . ?
C27 C28 1.496(7) . ?
C27 C9 1.386(8) . ?
C29 C14 1.405(7) . ?
C23 C24 1.466(7) . ?
C25 C8 1.364(8) . ?
C25 C26 1.539(7) . ?
C8 H8 0.9300 . ?
C8 C24 1.412(7) . ?
S2A C31 1.67(2) . ?
S2A C20 1.69(2) . ?
C21 H21 0.9300 . ?
C21 C31 1.427(4) . ?
C21 C20 1.406(7) . ?
C4 H4 0.9300 . ?
C4 C37 1.382(7) . ?
C4 C36 1.434(7) . ?
C37 C38 1.541(7) . ?
C32 C31 1.499(6) . ?
C32 C22 1.417(7) . ?
N4 C12 1.333(9) . ?
C28 C13 1.403(8) . ?
C34 C33 1.538(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(7) . ?
C36 C35 1.462(7) . ?
C22 H22 0.9300 . ?
C22 C33 1.372(6) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.346(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(8) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C20 1.337(8) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.389(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.366(8) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.369(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(11) . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C5 1.331(8) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C11 H11 0.9300 . ?

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
O4 Tm1 O3 74.50(11) . . ?
O4 Tm1 O2 72.09(12) . . ?
O4 Tm1 O5 142.35(12) . . ?
O4 Tm1 O6 77.53(12) . . ?
O4 Tm1 O1 118.58(13) . . ?
O4 Tm1 N1 139.88(13) . . ?
O4 Tm1 N2 80.97(13) . . ?
O3 Tm1 N1 76.70(12) . . ?
O3 Tm1 N2 71.57(13) . . ?
O2 Tm1 O3 117.95(13) . . ?
O2 Tm1 O5 80.13(13) . . ?
O2 Tm1 O6 79.33(13) . . ?
O2 Tm1 N1 147.47(13) . . ?
O2 Tm1 N2 146.48(12) . . ?
O5 Tm1 O3 142.53(11) . . ?
O5 Tm1 N1 73.08(12) . . ?
O5 Tm1 N2 112.50(13) . . ?
O6 Tm1 O3 139.51(12) . . ?
O6 Tm1 O5 72.67(12) . . ?
O6 Tm1 N1 109.03(13) . . ?
O6 Tm1 N2 75.63(12) . . ?
O1 Tm1 O3 77.88(12) . . ?
O1 Tm1 O2 74.64(12) . . ?
O1 Tm1 O5 76.08(13) . . ?
O1 Tm1 O6 142.11(12) . . ?
O1 Tm1 N1 81.19(12) . . ?
O1 Tm1 N2 137.46(12) . . ?
N1 Tm1 N2 63.67(13) . . ?
C31 S2 C19 89.8(2) . . ?
C1 S1 C35 91.7(3) . . ?
C5 S3 C23 92.2(3) . . ?
C31 C21A H21A 125.9 . . ?
C19 C21A H21A 125.9 . . ?
C19 C21A C31 108.3(16) . . ?
C35 C3A H3A 124.2 . . ?
C35 C3A C1 111.6(16) . . ?
C1 C3A H3A 124.2 . . ?
C23 C7A H7A 124.2 . . ?
C5 C7A H7A 124.2 . . ?
C5 C7A C23 111.6(11) . . ?
C32 O4 Tm1 136.7(3) . . ?
C33 O3 Tm1 130.5(3) . . ?
C36 O2 Tm1 136.9(3) . . ?
C25 O5 Tm1 132.0(3) . . ?
C24 O6 Tm1 135.5(3) . . ?
C37 O1 Tm1 131.3(3) . . ?
C30 N1 Tm1 122.2(3) . . ?
C30 N1 C18 116.6(4) . . ?
C18 N1 Tm1 121.2(3) . . ?
C6 S3A C23 91.8(4) . . ?
C23 C7 H7 124.8 . . ?
C23 C7 C6 110.4(7) . . ?
C6 C7 H7 124.8 . . ?
N2 N3 C28 119.4(4) . . ?
N3 N2 Tm1 115.0(3) . . ?
C29 N2 Tm1 122.0(3) . . ?
C29 N2 N3 122.0(4) . . ?
C2 S1A C35 90.8(5) . . ?
C35 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C35 109.1(5) . . ?
N1 C30 C15 122.8(5) . . ?
N1 C30 C29 114.9(4) . . ?
C15 C30 C29 122.3(5) . . ?
C30 C15 H15 120.3 . . ?
C30 C15 C16 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
N4 C27 C28 115.3(5) . . ?
N4 C27 C9 123.9(5) . . ?
C9 C27 C28 120.8(5) . . ?
N2 C29 C30 115.8(4) . . ?
N2 C29 C14 120.5(5) . . ?
C14 C29 C30 123.7(4) . . ?
C7A C23 S3A 108.8(6) . . ?
C7A C23 C24 127.3(6) . . ?
C7 C23 S3 109.9(4) . . ?
C7 C23 C24 131.6(5) . . ?
C24 C23 S3 118.5(4) . . ?
C24 C23 S3A 123.6(4) . . ?
O5 C25 C8 128.2(5) . . ?
O5 C25 C26 112.4(4) . . ?
C8 C25 C26 119.4(5) . . ?
C25 C8 H8 119.1 . . ?
C25 C8 C24 121.8(5) . . ?
C24 C8 H8 119.1 . . ?
C31 S2A C20 86.9(10) . . ?
C31 C21 H21 125.6 . . ?
C20 C21 H21 125.6 . . ?
C20 C21 C31 108.9(5) . . ?
C37 C4 H4 119.7 . . ?
C37 C4 C36 120.7(5) . . ?
C36 C4 H4 119.7 . . ?
O1 C37 C4 129.5(4) . . ?
O1 C37 C38 113.0(4) . . ?
C4 C37 C38 117.5(5) . . ?
O4 C32 C31 115.8(4) . . ?
O4 C32 C22 124.3(4) . . ?
C22 C32 C31 119.9(4) . . ?
C12 N4 C27 116.6(6) . . ?
N3 C28 C27 115.7(4) . . ?
N3 C28 C13 122.1(5) . . ?
C13 C28 C27 122.2(5) . . ?
F6 C34 F5 106.9(4) . . ?
F6 C34 C33 113.7(4) . . ?
F4 C34 F6 107.3(4) . . ?
F4 C34 F5 107.4(4) . . ?
F4 C34 C33 111.3(4) . . ?
F5 C34 C33 110.0(4) . . ?
N1 C18 H18 117.9 . . ?
N1 C18 C17 124.3(5) . . ?
C17 C18 H18 117.9 . . ?
C21A C31 S2A 116.0(12) . . ?
C21A C31 C32 129.6(10) . . ?
C21 C31 S2 113.6(4) . . ?
C21 C31 C32 126.0(5) . . ?
C32 C31 S2 120.4(4) . . ?
C32 C31 S2A 114.3(8) . . ?
O6 C24 C23 116.9(5) . . ?
O6 C24 C8 123.7(5) . . ?
C8 C24 C23 119.3(5) . . ?
F8 C26 C25 111.5(4) . . ?
F9 C26 F8 105.3(5) . . ?
F9 C26 C25 111.1(4) . . ?
F7 C26 F8 107.4(4) . . ?
F7 C26 F9 107.4(5) . . ?
F7 C26 C25 113.7(4) . . ?
O2 C36 C4 124.0(5) . . ?
O2 C36 C35 115.9(4) . . ?
C4 C36 C35 120.0(5) . . ?
C32 C22 H22 119.3 . . ?
C33 C22 C32 121.5(5) . . ?
C33 C22 H22 119.3 . . ?
O3 C33 C34 112.6(4) . . ?
O3 C33 C22 129.7(5) . . ?
C22 C33 C34 117.7(4) . . ?
C3A C35 S1A 109.5(11) . . ?
C3 C35 S1 111.6(4) . . ?
C3 C35 C36 130.8(5) . . ?
C36 C35 S1 117.6(4) . . ?
C36 C35 C3A 126.9(10) . . ?
C36 C35 S1A 122.8(5) . . ?
S1A C2 H2B 118.9 . . ?
C3 C2 H2A 124.0 . . ?
C1 C2 S1A 122.3(6) . . ?
C1 C2 C3 112.1(5) . . ?
C1 C2 H2B 118.9 . . ?
C1 C2 H2A 124.0 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.8 . . ?
S2 C19 H19 122.1 . . ?
C21A C19 H19A 126.7 . . ?
C20 C19 S2 115.9(4) . . ?
C20 C19 C21A 106.7(10) . . ?
C20 C19 H19 122.1 . . ?
C20 C19 H19A 126.7 . . ?
S1 C1 H1A 122.2 . . ?
C3A C1 H1B 127.6 . . ?
C2 C1 S1 115.6(4) . . ?
C2 C1 C3A 104.7(10) . . ?
C2 C1 H1A 122.2 . . ?
C2 C1 H1B 127.6 . . ?
C27 C9 H9 120.9 . . ?
C27 C9 C10 118.1(6) . . ?
C10 C9 H9 120.9 . . ?
C29 C14 H14 120.8 . . ?
C13 C14 C29 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C28 C13 H13 121.2 . . ?
C14 C13 C28 117.5(5) . . ?
C14 C13 H13 121.2 . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
F1 C38 C37 113.9(5) . . ?
F2 C38 F1 107.3(5) . . ?
F2 C38 F3 106.2(5) . . ?
F2 C38 C37 110.1(5) . . ?
F3 C38 F1 107.5(5) . . ?
F3 C38 C37 111.4(5) . . ?
S2A C20 H20A 119.0 . . ?
C21 C20 H20 124.1 . . ?
C19 C20 S2A 122.1(8) . . ?
C19 C20 C21 111.8(5) . . ?
C19 C20 H20A 119.0 . . ?
C19 C20 H20 124.1 . . ?
N4 C12 H12 118.2 . . ?
N4 C12 C11 123.6(6) . . ?
C11 C12 H12 118.2 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(7) . . ?
C11 C10 H10 121.0 . . ?
S3A C6 H6B 120.0 . . ?
C7 C6 H6A 125.2 . . ?
C5 C6 S3A 120.0(5) . . ?
C5 C6 C7 109.5(6) . . ?
C5 C6 H6B 120.0 . . ?
C5 C6 H6A 125.2 . . ?
S3 C5 H5A 121.0 . . ?
C7A C5 H5B 126.3 . . ?
C6 C5 S3 118.0(4) . . ?
C6 C5 C7A 107.3(9) . . ?
C6 C5 H5A 121.0 . . ?
C6 C5 H5B 126.3 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hst60a
_database_code_depnum_ccdc_archive 'CCDC 1818863'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H22 F9 N4 O6 S3 Tb'
_chemical_formula_sum            'C38 H22 F9 N4 O6 S3 Tb'
_chemical_formula_weight         1056.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'tb1 C38 n4 h32 o8 f9 s3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.2761(3)
_cell_length_b                   21.4121(9)
_cell_length_c                   18.9121(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.036(4)
_cell_angle_gamma                90.00
_cell_volume                     4037.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9420
_cell_measurement_theta_min      4.3950
_exptl_absorpt_coefficient_mu    10.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29434
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   46.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       39.8162  -99.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   61.00  103.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   52.00   91.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00  106.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00   72.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  147.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega  122.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega  145.00  172.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  106.00  170.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega  -69.00  -35.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162  178.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega -119.00   -7.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 16 omega -128.00  -39.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162 -178.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega  -49.00   30.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 18 omega  -18.00   27.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   36.0000  123.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega    7.00   34.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  -50.00   36.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 21 omega   63.00  108.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       39.8162 -178.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00   59.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       39.8162  -99.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   50.00  103.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   52.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 25 omega   51.00   78.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00   93.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   44.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 28 omega   88.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   57.00   84.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega  102.00  129.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 32 omega   68.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 33 omega   86.00  177.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 34 omega   30.00   55.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   87.00  156.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0479958000
_diffrn_orient_matrix_UB_12      -0.0664472000
_diffrn_orient_matrix_UB_13      -0.0247987000
_diffrn_orient_matrix_UB_21      -0.0533378000
_diffrn_orient_matrix_UB_22      0.0238145000
_diffrn_orient_matrix_UB_23      -0.0785485000
_diffrn_orient_matrix_UB_31      0.1368545000
_diffrn_orient_matrix_UB_32      -0.0139661000
_diffrn_orient_matrix_UB_33      -0.0162968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6508
_reflns_number_total             7605
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.586
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+111.3449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.36732(6) 0.33208(3) 0.60042(3) 0.01354(17) Uani 1 1 d . . .
S1 S 0.5582(3) 0.29514(14) 0.38089(15) 0.0198(6) Uani 0.870(8) 1 d P A 5
C3 C 0.3412(14) 0.3143(7) 0.2825(6) 0.0198(6) Uani 0.870(8) 1 d PD A 5
H3 H 0.2519 0.3219 0.2595 0.024 Uiso 0.870(8) 1 calc PR A 5
S1A S 0.3077(16) 0.3206(9) 0.2725(8) 0.0198(6) Uani 0.130(8) 1 d PD A 6
C3A C 0.530(2) 0.2947(12) 0.3622(15) 0.0198(6) Uani 0.130(8) 1 d PD A 6
H3A H 0.5930 0.2865 0.4056 0.024 Uiso 0.130(8) 1 calc PR A 6
S2 S 0.0425(4) 0.1561(2) 0.5096(3) 0.0259(7) Uani 0.722(8) 1 d P B 3
C21 C 0.2084(17) 0.0789(9) 0.4744(14) 0.0259(7) Uani 0.722(8) 1 d PD B 3
H21 H 0.2864 0.0597 0.4686 0.031 Uiso 0.722(8) 1 calc PR B 3
S2A S 0.2312(10) 0.0710(6) 0.4732(9) 0.0259(7) Uani 0.278(8) 1 d PD B 4
C21A C 0.062(2) 0.142(2) 0.508(3) 0.0259(7) Uani 0.278(8) 1 d PD B 4
H21A H 0.0235 0.1728 0.5308 0.031 Uiso 0.278(8) 1 calc PR B 4
S3 S -0.0478(3) 0.30080(15) 0.67907(16) 0.0244(7) Uani 0.899(8) 1 d P C 1
C7 C 0.0409(12) 0.3231(7) 0.8162(7) 0.0244(7) Uani 0.899(8) 1 d PD C 1
H7 H 0.0975 0.3313 0.8616 0.029 Uiso 0.899(8) 1 calc PR C 1
S3A S 0.0613(18) 0.3299(15) 0.8353(10) 0.0244(7) Uani 0.101(8) 1 d PD C 2
C7A C -0.043(2) 0.3025(15) 0.7012(16) 0.0244(7) Uani 0.101(8) 1 d PD C 2
H7A H -0.0504 0.2937 0.6523 0.029 Uiso 0.101(8) 1 calc PR C 2
F1 F -0.0676(6) 0.4121(3) 0.4318(4) 0.0304(15) Uani 1 1 d . A .
F2 F -0.0983(6) 0.3228(3) 0.4764(4) 0.0325(16) Uani 1 1 d . A .
F3 F -0.0946(6) 0.3298(4) 0.3635(3) 0.0361(17) Uani 1 1 d . A .
F4 F 0.7597(6) 0.1777(3) 0.6415(4) 0.0302(15) Uani 1 1 d . . .
F5 F 0.7563(6) 0.2324(3) 0.5460(4) 0.0341(16) Uani 1 1 d . . .
F6 F 0.6949(6) 0.1358(3) 0.5356(4) 0.0379(18) Uani 1 1 d . . .
F7 F 0.6503(7) 0.3593(4) 0.8670(4) 0.0423(19) Uani 1 1 d . . .
F8 F 0.6044(8) 0.4460(4) 0.8107(4) 0.0423(19) Uani 1 1 d . . .
F9 F 0.5025(6) 0.4192(3) 0.8924(3) 0.0298(15) Uani 1 1 d . . .
O1 O 0.1652(7) 0.3576(3) 0.5198(4) 0.0173(14) Uani 1 1 d . . .
O2 O 0.3971(6) 0.3258(3) 0.4812(3) 0.0152(14) Uani 1 1 d . . .
O3 O 0.5442(7) 0.2616(3) 0.6056(4) 0.0172(8) Uani 1 1 d . . .
O4 O 0.2714(7) 0.2342(3) 0.5645(4) 0.0172(8) Uani 1 1 d . . .
O5 O 0.4881(6) 0.3526(3) 0.7208(3) 0.0166(14) Uani 1 1 d . . .
O6 O 0.2253(6) 0.3120(3) 0.6724(3) 0.0170(15) Uani 1 1 d . . .
N1 N 0.5424(8) 0.4136(4) 0.5897(4) 0.0169(17) Uani 1 1 d . . .
N2 N 0.3207(9) 0.4461(4) 0.6336(4) 0.0201(18) Uani 1 1 d . . .
N3 N 0.2126(8) 0.4553(4) 0.6603(4) 0.0157(17) Uani 1 1 d . . .
N4 N 0.0868(9) 0.5658(5) 0.7693(5) 0.027(2) Uani 1 1 d . . .
C22 C 0.4450(10) 0.1725(5) 0.5393(5) 0.0172(8) Uani 1 1 d . . .
H22 H 0.4644 0.1372 0.5152 0.021 Uiso 1 1 calc R . .
C37 C 0.1155(10) 0.3422(4) 0.4548(5) 0.017(2) Uani 1 1 d . A .
C24 C 0.2153(9) 0.3261(4) 0.7369(5) 0.0145(19) Uani 1 1 d . C .
C14 C 0.4149(10) 0.5437(5) 0.6798(5) 0.021(2) Uani 1 1 d . . .
H14 H 0.4839 0.5728 0.6856 0.026 Uiso 1 1 calc R . .
C8 C 0.3210(10) 0.3533(5) 0.7904(5) 0.016(2) Uani 1 1 d . . .
H8 H 0.3058 0.3636 0.8355 0.019 Uiso 1 1 calc R . .
C16 C 0.7143(11) 0.5042(5) 0.5572(6) 0.027(2) Uani 1 1 d . . .
H16 H 0.7705 0.5346 0.5457 0.033 Uiso 1 1 calc R . .
C5 C -0.1579(11) 0.3018(5) 0.7327(6) 0.0244(7) Uani 1 1 d D . .
H5A H -0.2492 0.2945 0.7153 0.029 Uiso 0.899(8) 1 calc PR C 1
H5B H -0.2477 0.2947 0.7103 0.029 Uiso 0.101(8) 1 calc PR C 2
C35 C 0.3916(10) 0.3102(5) 0.3588(5) 0.0198(6) Uani 1 1 d D . .
C28 C 0.2082(10) 0.5073(4) 0.6982(5) 0.016(2) Uani 1 1 d . . .
C33 C 0.5469(10) 0.2099(5) 0.5724(5) 0.0172(8) Uani 1 1 d . . .
C36 C 0.3197(10) 0.3195(4) 0.4166(5) 0.016(2) Uani 1 1 d . A .
C17 C 0.7323(11) 0.4426(5) 0.5430(6) 0.025(2) Uani 1 1 d . . .
H17 H 0.8022 0.4301 0.5229 0.030 Uiso 1 1 calc R . .
C30 C 0.5287(9) 0.4741(4) 0.6051(5) 0.0135(19) Uani 1 1 d . . .
C13 C 0.3076(11) 0.5535(5) 0.7102(6) 0.023(2) Uani 1 1 d . . .
H13 H 0.3015 0.5891 0.7373 0.028 Uiso 1 1 calc R . .
C29 C 0.4175(10) 0.4888(5) 0.6399(6) 0.018(2) Uani 1 1 d . . .
C27 C 0.0873(10) 0.5148(5) 0.7294(5) 0.017(2) Uani 1 1 d . . .
C18 C 0.6428(10) 0.3986(5) 0.5595(5) 0.018(2) Uani 1 1 d . . .
H18 H 0.6540 0.3569 0.5488 0.021 Uiso 1 1 calc R . .
C31 C 0.2027(11) 0.1395(5) 0.5089(6) 0.0259(7) Uani 1 1 d D . .
C4 C 0.1804(10) 0.3227(5) 0.4019(5) 0.018(2) Uani 1 1 d . . .
H4 H 0.1297 0.3116 0.3559 0.022 Uiso 1 1 calc R A .
C38 C -0.0375(10) 0.3518(5) 0.4307(6) 0.024(2) Uani 1 1 d . . .
C12 C -0.0167(10) 0.4718(5) 0.7140(6) 0.021(2) Uani 1 1 d . . .
H12 H -0.0136 0.4375 0.6842 0.026 Uiso 1 1 calc R . .
C1 C 0.5614(10) 0.2933(5) 0.2919(5) 0.0198(6) Uani 1 1 d D . .
H1A H 0.6390 0.2846 0.2766 0.024 Uiso 0.870(8) 1 calc PR A 5
H1B H 0.6440 0.2858 0.2815 0.024 Uiso 0.130(8) 1 calc PR A 6
C10 C -0.1271(12) 0.5339(6) 0.7866(6) 0.028(3) Uani 1 1 d . . .
H10 H -0.1989 0.5419 0.8072 0.034 Uiso 1 1 calc R . .
C6 C -0.1004(9) 0.3143(5) 0.8029(6) 0.0244(7) Uani 1 1 d D C .
H6A H -0.1478 0.3170 0.8389 0.029 Uiso 0.899(8) 1 calc PR C 1
H6B H -0.1550 0.3143 0.8356 0.029 Uiso 0.101(8) 1 calc PR C 2
C25 C 0.4452(10) 0.3649(4) 0.7780(5) 0.015(2) Uani 1 1 d . . .
C23 C 0.0827(11) 0.3177(5) 0.7509(5) 0.0244(7) Uani 1 1 d D . .
C15 C 0.6106(10) 0.5208(5) 0.5891(6) 0.022(2) Uani 1 1 d . . .
H15 H 0.5965 0.5624 0.5995 0.026 Uiso 1 1 calc R . .
C32 C 0.3079(10) 0.1847(5) 0.5396(5) 0.0172(8) Uani 1 1 d . B .
C26 C 0.5517(10) 0.3971(5) 0.8378(5) 0.021(2) Uani 1 1 d . . .
C11 C -0.1265(12) 0.4813(6) 0.7445(6) 0.028(3) Uani 1 1 d . . .
H11 H -0.1970 0.4529 0.7366 0.034 Uiso 1 1 calc R . .
C2 C 0.4445(10) 0.3053(5) 0.2454(6) 0.0198(6) Uani 1 1 d D A .
H2A H 0.4320 0.3076 0.1951 0.024 Uiso 0.870(8) 1 calc PR A 5
H2B H 0.4401 0.3051 0.1957 0.024 Uiso 0.130(8) 1 calc PR A 6
C34 C 0.6896(11) 0.1884(5) 0.5741(6) 0.023(2) Uani 1 1 d . . .
C9 C -0.0191(12) 0.5745(6) 0.7977(6) 0.030(3) Uani 1 1 d . . .
H9 H -0.0202 0.6097 0.8264 0.037 Uiso 1 1 calc R . .
C19 C -0.0148(11) 0.0906(5) 0.4675(6) 0.0259(7) Uani 1 1 d D . .
H19 H -0.1056 0.0806 0.4563 0.031 Uiso 0.722(8) 1 calc PR B 3
H19A H -0.1074 0.0854 0.4560 0.031 Uiso 0.278(8) 1 calc PR B 4
C20 C 0.0748(9) 0.0532(5) 0.4506(6) 0.0259(7) Uani 1 1 d D B .
H20 H 0.0548 0.0153 0.4265 0.031 Uiso 0.722(8) 1 calc PR B 3
H20A H 0.0474 0.0163 0.4254 0.031 Uiso 0.278(8) 1 calc PR B 4


_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 O1 2.324(7) . ?
Tb1 O2 2.351(6) . ?
Tb1 O3 2.346(7) . ?
Tb1 O4 2.346(7) . ?
Tb1 O5 2.355(7) . ?
Tb1 O6 2.265(6) . ?
Tb1 N1 2.550(9) . ?
Tb1 N2 2.594(9) . ?
S1 C35 1.691(10) . ?
S1 C1 1.692(10) . ?
C3 H3 0.9300 . ?
C3 C35 1.412(13) . ?
C3 C2 1.420(13) . ?
S1A C35 1.664(15) . ?
S1A C2 1.641(15) . ?
C3A H3A 0.9300 . ?
C3A C35 1.45(2) . ?
C3A C1 1.44(2) . ?
S2 C31 1.688(11) . ?
S2 C19 1.650(12) . ?
C21 H21 0.9300 . ?
C21 C31 1.460(16) . ?
C21 C20 1.446(16) . ?
S2A C31 1.670(13) . ?
S2A C20 1.605(13) . ?
C21A H21A 0.9300 . ?
C21A C31 1.45(2) . ?
C21A C19 1.45(2) . ?
S3 C5 1.693(11) . ?
S3 C23 1.701(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.425(13) . ?
C7 C23 1.407(13) . ?
S3A C6 1.659(17) . ?
S3A C23 1.683(17) . ?
C7A H7A 0.9300 . ?
C7A C5 1.44(2) . ?
C7A C23 1.44(2) . ?
F1 C38 1.329(13) . ?
F2 C38 1.337(12) . ?
F3 C38 1.348(13) . ?
F4 C34 1.324(13) . ?
F5 C34 1.347(13) . ?
F6 C34 1.349(12) . ?
F7 C26 1.310(13) . ?
F8 C26 1.338(13) . ?
F9 C26 1.340(11) . ?
O1 C37 1.256(12) . ?
O2 C36 1.294(11) . ?
O3 C33 1.277(12) . ?
O4 C32 1.252(12) . ?
O5 C25 1.290(11) . ?
O6 C24 1.285(11) . ?
N1 C30 1.343(13) . ?
N1 C18 1.333(12) . ?
N2 N3 1.341(11) . ?
N2 C29 1.336(13) . ?
N3 C28 1.330(12) . ?
N4 C27 1.329(14) . ?
N4 C9 1.338(14) . ?
C22 H22 0.9300 . ?
C22 C33 1.345(14) . ?
C22 C32 1.435(14) . ?
C37 C4 1.394(14) . ?
C37 C38 1.541(14) . ?
C24 C8 1.417(14) . ?
C24 C23 1.461(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.377(15) . ?
C14 C29 1.400(14) . ?
C8 H8 0.9300 . ?
C8 C25 1.376(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(16) . ?
C16 C15 1.392(15) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.342(15) . ?
C35 C36 1.474(13) . ?
C28 C13 1.402(15) . ?
C28 C27 1.507(13) . ?
C33 C34 1.530(14) . ?
C36 C4 1.392(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(15) . ?
C30 C29 1.484(13) . ?
C30 C15 1.387(14) . ?
C13 H13 0.9300 . ?
C27 C12 1.388(15) . ?
C18 H18 0.9300 . ?
C31 C32 1.462(14) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.401(15) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.331(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(17) . ?
C10 C9 1.386(18) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C25 C26 1.534(14) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C20 1.317(16) . ?
C20 H20 0.9300 . ?
C20 H20A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 71.8(2) . . ?
O1 Tb1 O3 137.6(2) . . ?
O1 Tb1 O4 77.0(2) . . ?
O1 Tb1 O5 140.2(2) . . ?
O1 Tb1 N1 108.8(3) . . ?
O1 Tb1 N2 75.5(3) . . ?
O2 Tb1 O5 141.0(2) . . ?
O2 Tb1 N1 72.8(2) . . ?
O2 Tb1 N2 111.1(2) . . ?
O3 Tb1 O2 74.0(2) . . ?
O3 Tb1 O4 72.8(2) . . ?
O3 Tb1 O5 81.9(2) . . ?
O3 Tb1 N1 83.6(2) . . ?
O3 Tb1 N2 141.4(3) . . ?
O4 Tb1 O2 79.3(2) . . ?
O4 Tb1 O5 122.1(2) . . ?
O4 Tb1 N1 147.5(2) . . ?
O4 Tb1 N2 145.3(3) . . ?
O5 Tb1 N1 74.5(2) . . ?
O5 Tb1 N2 71.1(3) . . ?
O6 Tb1 O1 80.5(2) . . ?
O6 Tb1 O2 144.9(2) . . ?
O6 Tb1 O3 117.3(2) . . ?
O6 Tb1 O4 73.6(2) . . ?
O6 Tb1 O5 73.7(2) . . ?
O6 Tb1 N1 138.4(2) . . ?
O6 Tb1 N2 81.3(3) . . ?
N1 Tb1 N2 63.3(3) . . ?
C35 S1 C1 91.2(5) . . ?
C35 C3 H3 124.4 . . ?
C35 C3 C2 111.3(11) . . ?
C2 C3 H3 124.4 . . ?
C2 S1A C35 90.0(9) . . ?
C35 C3A H3A 123.2 . . ?
C1 C3A H3A 123.2 . . ?
C1 C3A C35 114(2) . . ?
C19 S2 C31 93.0(5) . . ?
C31 C21 H21 125.1 . . ?
C20 C21 H21 125.1 . . ?
C20 C21 C31 109.9(13) . . ?
C20 S2A C31 93.1(7) . . ?
C31 C21A H21A 123.4 . . ?
C31 C21A C19 113.3(19) . . ?
C19 C21A H21A 123.4 . . ?
C5 S3 C23 91.8(5) . . ?
C6 C7 H7 124.8 . . ?
C23 C7 H7 124.8 . . ?
C23 C7 C6 110.4(11) . . ?
C6 S3A C23 88.2(10) . . ?
C5 C7A H7A 122.3 . . ?
C23 C7A H7A 122.3 . . ?
C23 C7A C5 115(2) . . ?
C37 O1 Tb1 131.8(6) . . ?
C36 O2 Tb1 136.0(6) . . ?
C33 O3 Tb1 130.3(6) . . ?
C32 O4 Tb1 136.1(6) . . ?
C25 O5 Tb1 129.9(6) . . ?
C24 O6 Tb1 137.6(6) . . ?
C30 N1 Tb1 122.0(6) . . ?
C18 N1 Tb1 120.3(7) . . ?
C18 N1 C30 117.2(9) . . ?
N3 N2 Tb1 116.6(6) . . ?
C29 N2 Tb1 119.3(7) . . ?
C29 N2 N3 122.2(9) . . ?
C28 N3 N2 117.7(8) . . ?
C27 N4 C9 117.3(10) . . ?
C33 C22 H22 118.5 . . ?
C33 C22 C32 122.9(9) . . ?
C32 C22 H22 118.5 . . ?
O1 C37 C4 129.0(9) . . ?
O1 C37 C38 113.5(9) . . ?
C4 C37 C38 117.3(9) . . ?
O6 C24 C8 123.3(8) . . ?
O6 C24 C23 115.9(9) . . ?
C8 C24 C23 120.6(9) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C29 118.4(10) . . ?
C29 C14 H14 120.8 . . ?
C24 C8 H8 118.8 . . ?
C25 C8 C24 122.4(9) . . ?
C25 C8 H8 118.8 . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 119.0(10) . . ?
C15 C16 H16 120.5 . . ?
S3 C5 H5A 123.3 . . ?
S3 C5 H5B 117.3 . . ?
C7A C5 S3 12.0(11) . . ?
C7A C5 H5A 135.2 . . ?
C7A C5 H5B 129.3 . . ?
H5A C5 H5B 6.1 . . ?
C6 C5 S3 113.4(8) . . ?
C6 C5 C7A 101.5(14) . . ?
C6 C5 H5A 123.3 . . ?
C6 C5 H5B 129.3 . . ?
C3 C35 S1 111.3(8) . . ?
C3 C35 S1A 10.4(8) . . ?
C3 C35 C3A 100.0(13) . . ?
C3 C35 C36 128.5(9) . . ?
S1A C35 S1 121.4(8) . . ?
C3A C35 S1 11.6(10) . . ?
C3A C35 S1A 110.1(13) . . ?
C3A C35 C36 131.5(12) . . ?
C36 C35 S1 120.1(7) . . ?
C36 C35 S1A 118.3(9) . . ?
N3 C28 C13 124.0(9) . . ?
N3 C28 C27 116.1(9) . . ?
C13 C28 C27 119.9(9) . . ?
O3 C33 C22 129.6(10) . . ?
O3 C33 C34 112.7(9) . . ?
C22 C33 C34 117.7(9) . . ?
O2 C36 C35 114.3(8) . . ?
O2 C36 C4 123.4(9) . . ?
C4 C36 C35 122.3(9) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(10) . . ?
C18 C17 H17 120.7 . . ?
N1 C30 C29 115.8(8) . . ?
N1 C30 C15 123.2(9) . . ?
C15 C30 C29 121.1(9) . . ?
C14 C13 C28 116.8(10) . . ?
C14 C13 H13 121.6 . . ?
C28 C13 H13 121.6 . . ?
N2 C29 C14 120.8(9) . . ?
N2 C29 C30 116.8(9) . . ?
C14 C29 C30 122.4(9) . . ?
N4 C27 C28 115.3(9) . . ?
N4 C27 C12 123.8(10) . . ?
C12 C27 C28 120.8(9) . . ?
N1 C18 C17 123.4(10) . . ?
N1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C21 C31 S2 109.6(9) . . ?
C21 C31 S2A 7.6(9) . . ?
C21 C31 C32 131.3(11) . . ?
S2A C31 S2 117.1(7) . . ?
C21A C31 S2 10.4(16) . . ?
C21A C31 C21 99.9(14) . . ?
C21A C31 S2A 107.2(13) . . ?
C21A C31 C32 128.8(13) . . ?
C32 C31 S2 119.0(7) . . ?
C32 C31 S2A 123.9(9) . . ?
C37 C4 H4 119.4 . . ?
C36 C4 C37 121.3(9) . . ?
C36 C4 H4 119.4 . . ?
F1 C38 F2 107.1(8) . . ?
F1 C38 F3 107.7(9) . . ?
F1 C38 C37 110.5(9) . . ?
F2 C38 F3 106.4(9) . . ?
F2 C38 C37 110.4(9) . . ?
F3 C38 C37 114.3(8) . . ?
C27 C12 H12 120.9 . . ?
C27 C12 C11 118.3(10) . . ?
C11 C12 H12 120.9 . . ?
S1 C1 H1A 122.6 . . ?
S1 C1 H1B 117.0 . . ?
C3A C1 S1 11.4(11) . . ?
C3A C1 H1A 133.6 . . ?
C3A C1 H1B 128.1 . . ?
H1A C1 H1B 6.0 . . ?
C2 C1 S1 114.8(8) . . ?
C2 C1 C3A 103.7(14) . . ?
C2 C1 H1A 122.6 . . ?
C2 C1 H1B 128.1 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(11) . . ?
C9 C10 H10 120.5 . . ?
C7 C6 S3A 12.0(8) . . ?
C7 C6 H6A 123.6 . . ?
C7 C6 H6B 129.4 . . ?
S3A C6 H6A 111.8 . . ?
S3A C6 H6B 117.8 . . ?
C5 C6 C7 112.7(10) . . ?
C5 C6 S3A 124.5(11) . . ?
C5 C6 H6A 123.6 . . ?
C5 C6 H6B 117.8 . . ?
H6A C6 H6B 6.3 . . ?
O5 C25 C8 128.7(9) . . ?
O5 C25 C26 112.5(8) . . ?
C8 C25 C26 118.8(8) . . ?
C7 C23 S3 111.7(8) . . ?
C7 C23 S3A 10.7(8) . . ?
C7 C23 C7A 100.0(14) . . ?
C7 C23 C24 130.2(10) . . ?
S3A C23 S3 122.1(9) . . ?
C7A C23 S3 11.7(11) . . ?
C7A C23 S3A 110.5(14) . . ?
C7A C23 C24 129.8(13) . . ?
C24 C23 S3 118.1(7) . . ?
C24 C23 S3A 119.7(10) . . ?
C16 C15 H15 120.7 . . ?
C30 C15 C16 118.7(10) . . ?
C30 C15 H15 120.7 . . ?
O4 C32 C22 122.7(9) . . ?
O4 C32 C31 116.7(9) . . ?
C22 C32 C31 120.6(9) . . ?
F7 C26 F8 107.6(9) . . ?
F7 C26 F9 107.0(8) . . ?
F7 C26 C25 111.9(9) . . ?
F8 C26 F9 106.4(9) . . ?
F8 C26 C25 110.6(8) . . ?
F9 C26 C25 113.1(8) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.2(11) . . ?
C10 C11 H11 120.9 . . ?
C3 C2 S1A 11.4(8) . . ?
C3 C2 H2A 124.3 . . ?
C3 C2 H2B 129.9 . . ?
S1A C2 H2A 113.2 . . ?
S1A C2 H2B 118.8 . . ?
C1 C2 C3 111.3(10) . . ?
C1 C2 S1A 122.4(10) . . ?
C1 C2 H2A 124.3 . . ?
C1 C2 H2B 118.8 . . ?
H2A C2 H2B 6.0 . . ?
F4 C34 F5 106.9(8) . . ?
F4 C34 F6 106.9(9) . . ?
F4 C34 C33 111.6(9) . . ?
F5 C34 F6 106.3(9) . . ?
F5 C34 C33 111.0(9) . . ?
F6 C34 C33 113.8(9) . . ?
N4 C9 C10 123.4(11) . . ?
N4 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
S2 C19 H19 121.8 . . ?
S2 C19 H19A 116.1 . . ?
C21A C19 S2 11.6(15) . . ?
C21A C19 H19 132.7 . . ?
C21A C19 H19A 127.3 . . ?
H19 C19 H19A 6.4 . . ?
C20 C19 S2 116.4(9) . . ?
C20 C19 C21A 105.4(14) . . ?
C20 C19 H19 121.8 . . ?
C20 C19 H19A 127.3 . . ?
C21 C20 S2A 9.3(9) . . ?
C21 C20 H20 124.4 . . ?
C21 C20 H20A 129.0 . . ?
S2A C20 H20 115.2 . . ?
S2A C20 H20A 119.8 . . ?
C19 C20 C21 111.1(12) . . ?
C19 C20 S2A 120.3(10) . . ?
C19 C20 H20 124.4 . . ?
C19 C20 H20A 119.8 . . ?
H20 C20 H20A 4.8 . . ?

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
Tb1 O1 C37 C4 -24.6(16) . . . . ?
Tb1 O1 C37 C38 160.8(7) . . . . ?
Tb1 O2 C36 C35 -172.6(6) . . . . ?
Tb1 O2 C36 C4 8.8(15) . . . . ?
Tb1 O3 C33 C22 -18.9(16) . . . . ?
Tb1 O3 C33 C34 163.2(6) . . . . ?
Tb1 O4 C32 C22 12.7(15) . . . . ?
Tb1 O4 C32 C31 -166.1(7) . . . . ?
Tb1 O5 C25 C8 19.8(15) . . . . ?
Tb1 O5 C25 C26 -159.9(6) . . . . ?
Tb1 O6 C24 C8 -13.2(15) . . . . ?
Tb1 O6 C24 C23 161.4(7) . . . . ?
Tb1 N1 C30 C29 9.4(11) . . . . ?
Tb1 N1 C30 C15 -169.6(7) . . . . ?
Tb1 N1 C18 C17 171.4(8) . . . . ?
Tb1 N2 N3 C28 159.6(7) . . . . ?
Tb1 N2 C29 C14 -158.8(8) . . . . ?
Tb1 N2 C29 C30 19.1(11) . . . . ?
S1 C35 C36 O2 11.2(12) . . . . ?
S1 C35 C36 C4 -170.2(8) . . . . ?
S1 C1 C2 C3 -2.7(13) . . . . ?
S1 C1 C2 S1A -0.1(12) . . . . ?
C3 C35 C36 O2 -166.0(12) . . . . ?
C3 C35 C36 C4 12.6(18) . . . . ?
S1A C35 C36 O2 -163.8(10) . . . . ?
S1A C35 C36 C4 14.8(15) . . . . ?
C3A C35 C36 O2 13.8(18) . . . . ?
C3A C35 C36 C4 -167.6(14) . . . . ?
C3A C1 C2 C3 0.0(14) . . . . ?
C3A C1 C2 S1A 2.6(17) . . . . ?
S2 C31 C32 O4 -0.5(14) . . . . ?
S2 C31 C32 C22 -179.4(8) . . . . ?
S2 C19 C20 C21 0.6(17) . . . . ?
S2 C19 C20 S2A 2.0(16) . . . . ?
C21 C31 C32 O4 178.5(17) . . . . ?
C21 C31 C32 C22 0(2) . . . . ?
S2A C31 C32 O4 -180.0(11) . . . . ?
S2A C31 C32 C22 1.2(16) . . . . ?
C21A C31 C32 O4 -5(4) . . . . ?
C21A C31 C32 C22 176(4) . . . . ?
C21A C19 C20 C21 -3(4) . . . . ?
C21A C19 C20 S2A -2(3) . . . . ?
S3 C5 C6 C7 -0.7(15) . . . . ?
S3 C5 C6 S3A 2.0(19) . . . . ?
C7A C5 C6 C7 0.5(16) . . . . ?
C7A C5 C6 S3A 3(3) . . . . ?
O1 Tb1 O2 C36 -20.7(9) . . . . ?
O1 Tb1 O3 C33 -22.9(10) . . . . ?
O1 Tb1 O4 C32 128.1(9) . . . . ?
O1 Tb1 O5 C25 30.4(9) . . . . ?
O1 Tb1 O6 C24 -129.7(10) . . . . ?
O1 Tb1 N1 C30 61.9(7) . . . . ?
O1 Tb1 N1 C18 -109.6(7) . . . . ?
O1 Tb1 N2 N3 65.1(6) . . . . ?
O1 Tb1 N2 C29 -130.5(8) . . . . ?
O1 C37 C4 C36 -1.7(17) . . . . ?
O1 C37 C38 F1 64.4(11) . . . . ?
O1 C37 C38 F2 -53.8(12) . . . . ?
O1 C37 C38 F3 -173.8(9) . . . . ?
O2 Tb1 O1 C37 27.4(8) . . . . ?
O2 Tb1 O3 C33 -60.1(8) . . . . ?
O2 Tb1 O4 C32 54.5(9) . . . . ?
O2 Tb1 O5 C25 165.3(7) . . . . ?
O2 Tb1 O6 C24 -167.7(8) . . . . ?
O2 Tb1 N1 C30 125.1(8) . . . . ?
O2 Tb1 N1 C18 -46.4(7) . . . . ?
O2 Tb1 N2 N3 128.6(6) . . . . ?
O2 Tb1 N2 C29 -67.0(8) . . . . ?
O2 C36 C4 C37 9.7(15) . . . . ?
O3 Tb1 O1 C37 -10.3(10) . . . . ?
O3 Tb1 O2 C36 133.9(9) . . . . ?
O3 Tb1 O4 C32 -21.9(9) . . . . ?
O3 Tb1 O5 C25 -143.0(8) . . . . ?
O3 Tb1 O6 C24 91.2(10) . . . . ?
O3 Tb1 N1 C30 -159.8(7) . . . . ?
O3 Tb1 N1 C18 28.7(7) . . . . ?
O3 Tb1 N2 N3 -140.9(6) . . . . ?
O3 Tb1 N2 C29 23.5(9) . . . . ?
O3 C33 C34 F4 62.7(11) . . . . ?
O3 C33 C34 F5 -56.4(12) . . . . ?
O3 C33 C34 F6 -176.2(9) . . . . ?
O4 Tb1 O1 C37 -55.5(8) . . . . ?
O4 Tb1 O2 C36 58.9(9) . . . . ?
O4 Tb1 O3 C33 23.5(8) . . . . ?
O4 Tb1 O5 C25 -79.3(8) . . . . ?
O4 Tb1 O6 C24 151.3(10) . . . . ?
O4 Tb1 N1 C30 157.1(6) . . . . ?
O4 Tb1 N1 C18 -14.4(10) . . . . ?
O4 Tb1 N2 N3 26.6(9) . . . . ?
O4 Tb1 N2 C29 -169.0(6) . . . . ?
O5 Tb1 O1 C37 179.4(8) . . . . ?
O5 Tb1 O2 C36 -172.2(8) . . . . ?
O5 Tb1 O3 C33 150.8(8) . . . . ?
O5 Tb1 O4 C32 -90.2(9) . . . . ?
O5 Tb1 O6 C24 19.7(9) . . . . ?
O5 Tb1 N1 C30 -76.5(7) . . . . ?
O5 Tb1 N1 C18 112.0(8) . . . . ?
O5 Tb1 N2 N3 -93.0(7) . . . . ?
O5 Tb1 N2 C29 71.5(7) . . . . ?
O5 C25 C26 F7 -69.2(11) . . . . ?
O5 C25 C26 F8 50.6(12) . . . . ?
O5 C25 C26 F9 169.8(8) . . . . ?
O6 Tb1 O1 C37 -130.8(9) . . . . ?
O6 Tb1 O2 C36 19.0(11) . . . . ?
O6 Tb1 O3 C33 84.0(8) . . . . ?
O6 Tb1 O4 C32 -148.1(9) . . . . ?
O6 Tb1 O5 C25 -21.4(8) . . . . ?
O6 Tb1 N1 C30 -35.1(9) . . . . ?
O6 Tb1 N1 C18 153.4(7) . . . . ?
O6 Tb1 N2 N3 -17.3(6) . . . . ?
O6 Tb1 N2 C29 147.1(8) . . . . ?
O6 C24 C8 C25 -2.2(15) . . . . ?
O6 C24 C23 S3 -8.7(13) . . . . ?
O6 C24 C23 C7 173.6(13) . . . . ?
O6 C24 C23 S3A 175.8(15) . . . . ?
O6 C24 C23 C7A -8(2) . . . . ?
N1 Tb1 O1 C37 91.2(9) . . . . ?
N1 Tb1 O2 C36 -137.9(9) . . . . ?
N1 Tb1 O3 C33 -133.9(8) . . . . ?
N1 Tb1 O4 C32 23.4(11) . . . . ?
N1 Tb1 O5 C25 131.4(8) . . . . ?
N1 Tb1 O6 C24 -21.9(11) . . . . ?
N1 Tb1 N2 N3 -174.7(7) . . . . ?
N1 Tb1 N2 C29 -10.3(7) . . . . ?
N1 C30 C29 N2 -18.7(13) . . . . ?
N1 C30 C29 C14 159.2(9) . . . . ?
N1 C30 C15 C16 -1.7(16) . . . . ?
N2 Tb1 O1 C37 145.8(9) . . . . ?
N2 Tb1 O2 C36 -86.5(9) . . . . ?
N2 Tb1 O3 C33 -164.0(7) . . . . ?
N2 Tb1 O4 C32 166.3(8) . . . . ?
N2 Tb1 O5 C25 64.8(8) . . . . ?
N2 Tb1 O6 C24 -53.1(9) . . . . ?
N2 Tb1 N1 C30 -0.2(7) . . . . ?
N2 Tb1 N1 C18 -171.7(8) . . . . ?
N2 N3 C28 C13 1.7(15) . . . . ?
N2 N3 C28 C27 -178.0(8) . . . . ?
N3 N2 C29 C14 4.7(15) . . . . ?
N3 N2 C29 C30 -177.3(8) . . . . ?
N3 C28 C13 C14 0.6(16) . . . . ?
N3 C28 C27 N4 177.6(9) . . . . ?
N3 C28 C27 C12 -4.7(14) . . . . ?
N4 C27 C12 C11 -2.4(16) . . . . ?
C22 C33 C34 F4 -115.5(10) . . . . ?
C22 C33 C34 F5 125.4(10) . . . . ?
C22 C33 C34 F6 5.6(14) . . . . ?
C24 C8 C25 O5 -2.3(16) . . . . ?
C24 C8 C25 C26 177.3(9) . . . . ?
C8 C24 C23 S3 166.1(8) . . . . ?
C8 C24 C23 C7 -11.6(19) . . . . ?
C8 C24 C23 S3A -9.5(18) . . . . ?
C8 C24 C23 C7A 167.0(17) . . . . ?
C8 C25 C26 F7 111.0(10) . . . . ?
C8 C25 C26 F8 -129.1(10) . . . . ?
C8 C25 C26 F9 -9.9(13) . . . . ?
C16 C17 C18 N1 -1.4(17) . . . . ?
C5 S3 C23 C7 0.8(11) . . . . ?
C5 S3 C23 S3A -1.8(16) . . . . ?
C5 S3 C23 C7A 6(6) . . . . ?
C5 S3 C23 C24 -177.3(9) . . . . ?
C5 C7A C23 S3 -172(8) . . . . ?
C5 C7A C23 C7 3(2) . . . . ?
C5 C7A C23 S3A 0.8(17) . . . . ?
C5 C7A C23 C24 -175.9(15) . . . . ?
C35 S1 C1 C3A -11(5) . . . . ?
C35 S1 C1 C2 2.0(9) . . . . ?
C35 C3 C2 S1A -167(7) . . . . ?
C35 C3 C2 C1 2.0(16) . . . . ?
C35 S1A C2 C3 10(5) . . . . ?
C35 S1A C2 C1 -1.9(12) . . . . ?
C35 C3A C1 S1 165(7) . . . . ?
C35 C3A C1 C2 -2.1(18) . . . . ?
C35 C36 C4 C37 -168.8(9) . . . . ?
C28 C27 C12 C11 -180.0(9) . . . . ?
C33 C22 C32 O4 7.1(16) . . . . ?
C33 C22 C32 C31 -174.1(10) . . . . ?
C17 C16 C15 C30 -0.3(16) . . . . ?
C30 N1 C18 C17 -0.5(15) . . . . ?
C13 C14 C29 N2 -2.2(15) . . . . ?
C13 C14 C29 C30 180.0(9) . . . . ?
C13 C28 C27 N4 -2.2(14) . . . . ?
C13 C28 C27 C12 175.5(10) . . . . ?
C29 N2 N3 C28 -4.4(14) . . . . ?
C29 C14 C13 C28 -0.3(15) . . . . ?
C29 C30 C15 C16 179.3(10) . . . . ?
C27 N4 C9 C10 -0.9(17) . . . . ?
C27 C28 C13 C14 -179.7(9) . . . . ?
C27 C12 C11 C10 1.8(16) . . . . ?
C18 N1 C30 C29 -178.9(9) . . . . ?
C18 N1 C30 C15 2.1(14) . . . . ?
C31 S2 C19 C21A 19(14) . . . . ?
C31 S2 C19 C20 0.1(11) . . . . ?
C31 C21 C20 S2A -173(12) . . . . ?
C31 C21 C20 C19 -1(2) . . . . ?
C31 S2A C20 C21 5(10) . . . . ?
C31 S2A C20 C19 -2.9(15) . . . . ?
C31 C21A C19 S2 -156(18) . . . . ?
C31 C21A C19 C20 7(5) . . . . ?
C4 C37 C38 F1 -110.8(10) . . . . ?
C4 C37 C38 F2 130.9(10) . . . . ?
C4 C37 C38 F3 11.0(14) . . . . ?
C38 C37 C4 C36 172.7(9) . . . . ?
C1 S1 C35 C3 -0.7(10) . . . . ?
C1 S1 C35 S1A -3.5(11) . . . . ?
C1 S1 C35 C3A 11(5) . . . . ?
C1 S1 C35 C36 -178.4(9) . . . . ?
C1 C3A C35 S1 -166(6) . . . . ?
C1 C3A C35 C3 3.2(19) . . . . ?
C1 C3A C35 S1A 1.0(15) . . . . ?
C1 C3A C35 C36 -176.7(13) . . . . ?
C6 C7 C23 S3 -1.4(15) . . . . ?
C6 C7 C23 S3A 166(9) . . . . ?
C6 C7 C23 C7A -2(2) . . . . ?
C6 C7 C23 C24 176.5(11) . . . . ?
C6 S3A C23 S3 2.5(19) . . . . ?
C6 S3A C23 C7 -11(7) . . . . ?
C6 S3A C23 C7A 0.8(11) . . . . ?
C6 S3A C23 C24 177.9(11) . . . . ?
C23 S3 C5 C7A -6(6) . . . . ?
C23 S3 C5 C6 -0.1(10) . . . . ?
C23 C7 C6 S3A -168(8) . . . . ?
C23 C7 C6 C5 1.3(17) . . . . ?
C23 S3A C6 C7 10(6) . . . . ?
C23 S3A C6 C5 -3(2) . . . . ?
C23 C7A C5 S3 172(8) . . . . ?
C23 C7A C5 C6 -2(2) . . . . ?
C23 C24 C8 C25 -176.6(10) . . . . ?
C15 C16 C17 C18 1.7(17) . . . . ?
C15 C30 C29 N2 160.3(9) . . . . ?
C15 C30 C29 C14 -21.8(15) . . . . ?
C32 C22 C33 O3 -3.4(17) . . . . ?
C32 C22 C33 C34 174.4(9) . . . . ?
C11 C10 C9 N4 0.4(18) . . . . ?
C2 C3 C35 S1 -0.6(15) . . . . ?
C2 C3 C35 S1A 166(7) . . . . ?
C2 C3 C35 C3A -3.0(17) . . . . ?
C2 C3 C35 C36 176.8(10) . . . . ?
C2 S1A C35 S1 3.4(12) . . . . ?
C2 S1A C35 C3 -11(6) . . . . ?
C2 S1A C35 C3A 0.3(8) . . . . ?
C2 S1A C35 C36 178.4(9) . . . . ?
C9 N4 C27 C28 179.6(9) . . . . ?
C9 N4 C27 C12 2.0(16) . . . . ?
C9 C10 C11 C12 -0.8(17) . . . . ?
C19 S2 C31 C21 -0.8(15) . . . . ?
C19 S2 C31 S2A -2.1(10) . . . . ?
C19 S2 C31 C21A -21(15) . . . . ?
C19 S2 C31 C32 178.4(9) . . . . ?
C19 C21A C31 S2 153(20) . . . . ?
C19 C21A C31 C21 -7(5) . . . . ?
C19 C21A C31 S2A -9(6) . . . . ?
C19 C21A C31 C32 176(2) . . . . ?
C20 C21 C31 S2 1(2) . . . . ?
C20 C21 C31 S2A 172(14) . . . . ?
C20 C21 C31 C21A 5(3) . . . . ?
C20 C21 C31 C32 -177.9(12) . . . . ?
C20 S2A C31 S2 2.9(12) . . . . ?
C20 S2A C31 C21 -7(12) . . . . ?
C20 S2A C31 C21A 6(3) . . . . ?
C20 S2A C31 C32 -177.6(10) . . . . ?

####################################################################### 
# 
# 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 
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#######################################################################

data_hst74a
_database_code_depnum_ccdc_archive 'CCDC 1818856'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 Eu F9 N4 O6 S3'
_chemical_formula_sum            'C38 H23 Eu F9 N4 O6 S3'
_chemical_formula_weight         1050.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c38 h22 n4 eu1 o6 s3 f9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.2613(11)
_cell_length_b                   10.2407(5)
_cell_length_c                   16.5383(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.893(4)
_cell_angle_gamma                90
_cell_volume                     4099.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7680
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26576
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   93.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       12.8719   19.0000  150.0000 119

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   95.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       12.8719 -178.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   19.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       12.8719  -38.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00    3.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.1536  -99.0000 -180.0000 23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0287513000
_diffrn_orient_matrix_UB_12      -0.0111820000
_diffrn_orient_matrix_UB_13      -0.0014792000
_diffrn_orient_matrix_UB_21      -0.0049711000
_diffrn_orient_matrix_UB_22      -0.0338895000
_diffrn_orient_matrix_UB_23      -0.0372220000
_diffrn_orient_matrix_UB_31      0.0025695000
_diffrn_orient_matrix_UB_32      0.0593760000
_diffrn_orient_matrix_UB_33      -0.0214798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7670
_reflns_number_total             9364
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         5.508
_refine_diff_density_min         -5.056
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9364
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+110.8898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C7-C23
 1.46 with sigma of 0.02
 C7A-C23
 1.46 with sigma of 0.02
 S3A-C6
 1.69 with sigma of 0.02
 C28-C27
 1.46 with sigma of 0.02
3. Restrained planarity
 S1, C35, C3, C2
 with sigma of 0.1
 C35, S1, C1, C2, C3
 with sigma of 0.1
 C35, S1, C1A, C2A, C3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(N4) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12)
Uanis(C35) = Uanis(C3) = Uanis(C2) = Uanis(C2A) = Uanis(C3A) = Uanis(C1) =
Uanis(C1A)
Uanis(C7) = Uanis(C23) = Uanis(C7A) = Uanis(C5) = Uanis(C6)
Uanis(C12) = Uanis(C12A) = Uanis(C27) = Uanis(C27A) = Uanis(N4A) = Uanis(N4) =
Uanis(C9A) = Uanis(C10A) = Uanis(C10) = Uanis(C11A) = Uanis(C11)
Uanis(N2) = Uanis(N3) = Uanis(C28) = Uanis(C13) = Uanis(C14) = Uanis(C29)
Uanis(C31) = Uanis(S2) = Uanis(C19) = Uanis(C20) = Uanis(C21)
Uanis(C8) = Uanis(C25) = Uanis(C24)
5. Others
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(N4A)=Sof(H4AA)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(H11A)=Sof(C27A)=1-FVAR(2)
 Sof(C27)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(N4)=Sof(H4A)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=FVAR(2)
 Sof(S3A)=Sof(H5B)=Sof(H6B)=Sof(C7A)=Sof(H7A)=1-FVAR(3)
 Sof(S3)=Sof(H5A)=Sof(H6A)=Sof(C7)=Sof(H7)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C16(H16), C15(H15), C13(H13), C18(H18), C20(H20), C22(H22),
 C17(H17), C14(H14), C4(H4), C5(H5A), C5(H5B), C6(H6B), C6(H6A), C8(H8),
 C12(H12), C11(H11), C19(H19), N4(H4A), C9(H9), C10(H10), C2A(H2A), C3A(H3A),
 C3(H3), C2(H2), C7A(H7A), C7(H7), C1A(H1A), C1(H1), N4A(H4AA), C9A(H9A),
 C10A(H10A), C12A(H12A), C11A(H11A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.73330(2) 0.52716(4) 0.42064(3) 0.01566(14) Uani 1 1 d . . . . .
S1 S 0.67805(12) 0.9791(3) 0.47888(19) 0.0311(6) Uani 1 1 d . . . . .
S2 S 0.90129(13) 0.2310(3) 0.4507(2) 0.0383(7) Uani 1 1 d . . . . .
S3 S 0.8942(2) 0.6200(6) 0.7193(3) 0.0307(16) Uani 0.617(14) 1 d . . P A 5
S3A S 0.8523(6) 0.8163(10) 0.6087(6) 0.025(3) Uani 0.383(14) 1 d D . P A 6
F7 F 0.7362(3) 0.1684(7) 0.6414(5) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.6798(3) 0.7001(7) 0.4664(4) 0.0194(14) Uani 1 1 d . . . . .
F8 F 0.7872(3) 0.1223(6) 0.5454(4) 0.0340(15) Uani 1 1 d . . . . .
F4 F 0.8634(4) 0.8918(7) 0.3083(5) 0.048(2) Uani 1 1 d . . . . .
F3 F 0.5289(3) 0.3695(7) 0.4561(6) 0.048(2) Uani 1 1 d . . . . .
F9 F 0.8251(4) 0.1798(7) 0.6586(6) 0.061(3) Uani 1 1 d . . . . .
F1 F 0.4985(3) 0.5124(7) 0.3687(6) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.6386(3) 0.4573(6) 0.4229(4) 0.0186(14) Uani 1 1 d . . . . .
F2 F 0.5520(3) 0.3602(7) 0.3322(5) 0.046(2) Uani 1 1 d . . . . .
F6 F 0.9100(3) 0.8752(7) 0.4225(5) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.7412(3) 0.3603(6) 0.5212(4) 0.0180(14) Uani 1 1 d . . . . .
F5 F 0.8251(3) 0.9307(7) 0.4182(5) 0.0443(18) Uani 1 1 d . . . . .
O4 O 0.7920(3) 0.6929(7) 0.3718(4) 0.0203(14) Uani 1 1 d . . . . .
O6 O 0.7827(3) 0.6146(6) 0.5379(4) 0.0194(14) Uani 1 1 d . . . . .
C21 C 0.9764(5) 0.4088(13) 0.4164(8) 0.0383(7) Uani 1 1 d . . . . .
H21 H 0.9933 0.4852 0.4005 0.046 Uiso 1 1 calc R . . . .
N1 N 0.7275(3) 0.3451(8) 0.3117(5) 0.0185(16) Uani 1 1 d . . . . .
N3 N 0.6638(3) 0.7003(9) 0.2750(5) 0.0222(8) Uani 1 1 d . . . . .
N2 N 0.6861(3) 0.5811(9) 0.2802(5) 0.0222(8) Uani 1 1 d . . . . .
C16 C 0.7321(4) 0.1542(11) 0.1919(7) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.7340 0.0905 0.1521 0.034 Uiso 1 1 calc R . . . .
C29 C 0.6778(4) 0.4928(11) 0.2208(6) 0.0222(8) Uani 1 1 d . . . . .
C15 C 0.7072(4) 0.2719(10) 0.1739(6) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.6919 0.2889 0.1219 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6194(4) 0.6440(10) 0.1466(6) 0.0222(8) Uani 1 1 d . . . . .
H13 H 0.5966 0.6683 0.1016 0.027 Uiso 1 1 calc R . . . .
C37 C 0.5943(4) 0.5243(9) 0.4163(6) 0.0158(18) Uani 1 1 d . . . . .
C18 C 0.7509(4) 0.2291(10) 0.3266(6) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.7659 0.2127 0.3789 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7783(4) 0.3456(10) 0.5774(6) 0.0199(11) Uani 1 1 d . . . . .
C23 C 0.8500(5) 0.6609(11) 0.6395(7) 0.0301(14) Uani 1 1 d D . . . .
C30 C 0.7051(4) 0.3650(10) 0.2346(6) 0.021(2) Uani 1 1 d . . . . .
C34 C 0.8615(5) 0.8520(11) 0.3840(7) 0.030(2) Uani 1 1 d . . . . .
C20 C 1.0025(5) 0.2833(12) 0.4351(8) 0.0383(7) Uani 1 1 d . . . . .
H20 H 1.0406 0.2716 0.4354 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8837(4) 0.6166(11) 0.4088(6) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.9200 0.6444 0.4190 0.028 Uiso 1 1 calc R . . . .
C26 C 0.7816(4) 0.2039(10) 0.6075(7) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.6313(4) 0.7378(9) 0.4530(6) 0.0181(19) Uani 1 1 d . . . . .
C24 C 0.8133(4) 0.5690(10) 0.5947(6) 0.0199(11) Uani 1 1 d . . . . .
C32 C 0.8714(4) 0.4810(10) 0.4146(5) 0.0178(19) Uani 1 1 d . . . . .
C17 C 0.7544(5) 0.1311(11) 0.2692(7) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.7714 0.0519 0.2826 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6215(5) 0.8781(10) 0.4632(7) 0.0295(18) Uani 1 1 d . . . . .
C28 C 0.6303(4) 0.7270(10) 0.2105(6) 0.0222(8) Uani 1 1 d D . . . .
C14 C 0.6439(4) 0.5230(11) 0.1520(6) 0.0222(8) Uani 1 1 d . . . . .
H14 H 0.6380 0.4623 0.1105 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5869(4) 0.6558(10) 0.4280(6) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.5517 0.6914 0.4191 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8429(4) 0.7084(10) 0.3882(6) 0.021(2) Uani 1 1 d . . . . .
C5 C 0.9145(5) 0.7701(12) 0.7348(7) 0.0301(14) Uani 1 1 d . . . . .
H5A H 0.9389 0.7922 0.7786 0.036 Uiso 0.617(14) 1 calc R . P A 5
H5B H 0.9448 0.7784 0.7722 0.036 Uiso 0.383(14) 1 calc R . P A 6
C31 C 0.9173(5) 0.3883(13) 0.4280(8) 0.0383(7) Uani 1 1 d . . . . .
C38 C 0.5428(5) 0.4427(11) 0.3928(8) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.8946(4) 0.8607(12) 0.6815(6) 0.0301(14) Uani 1 1 d D . . . .
H6B H 0.9053 0.9477 0.6872 0.036 Uiso 0.383(14) 1 calc R . P A 6
H6A H 0.9058 0.9476 0.6807 0.036 Uiso 0.617(14) 1 calc R . P A 5
C8 C 0.8133(4) 0.4334(10) 0.6161(6) 0.0199(11) Uani 1 1 d . . . . .
H8 H 0.8381 0.4042 0.6576 0.024 Uiso 1 1 calc R . . . .
C27 C 0.6134(9) 0.8679(19) 0.213(2) 0.0282(14) Uani 0.525(10) 1 d D . P B 3
C12 C 0.6299(10) 0.966(3) 0.2729(14) 0.0282(14) Uani 0.525(10) 1 d . . P B 3
H12 H 0.6541 0.9416 0.3164 0.034 Uiso 0.525(10) 1 calc R . P B 3
C11 C 0.6121(10) 1.092(2) 0.2691(14) 0.0282(14) Uani 0.525(10) 1 d . . P B 3
H11 H 0.6233 1.1514 0.3097 0.034 Uiso 0.525(10) 1 calc R . P B 3
C19 C 0.9683(5) 0.1862(13) 0.4519(8) 0.0383(7) Uani 1 1 d . . . . .
H19 H 0.9804 0.1016 0.4632 0.046 Uiso 1 1 calc R . . . .
N4 N 0.5788(7) 0.9160(18) 0.1482(11) 0.0282(14) Uani 0.525(10) 1 d . . P B 3
H4A H 0.5683 0.8639 0.1093 0.034 Uiso 0.525(10) 1 calc R . P B 3
C9 C 0.5616(9) 1.042(2) 0.1448(13) 0.0282(14) Uani 0.525(10) 1 d . . P B 3
H9 H 0.5384 1.0679 0.1007 0.034 Uiso 0.525(10) 1 calc R . P B 3
O3 O 0.8232(3) 0.4357(6) 0.4117(4) 0.0174(13) Uani 1 1 d . . . . .
C10 C 0.5768(9) 1.132(2) 0.2033(13) 0.0282(14) Uani 0.525(10) 1 d . . P B 3
H10 H 0.5639 1.2171 0.1994 0.034 Uiso 0.525(10) 1 calc R . P B 3
C2A C 0.5857(9) 1.083(2) 0.4957(16) 0.0295(18) Uani 0.490(17) 1 d . . P C 2
H2A H 0.5589 1.1462 0.5019 0.035 Uiso 0.490(17) 1 calc R . P C 2
C3A C 0.5724(10) 0.949(2) 0.4822(15) 0.0295(18) Uani 0.490(17) 1 d . . P C 2
H3A H 0.5374 0.9132 0.4851 0.035 Uiso 0.490(17) 1 calc R . P C 2
C3 C 0.5728(10) 0.947(2) 0.4418(13) 0.0295(18) Uani 0.510(17) 1 d . . P C 1
H3 H 0.5388 0.9083 0.4279 0.035 Uiso 0.510(17) 1 calc R . P C 1
C2 C 0.5822(9) 1.088(2) 0.4439(15) 0.0295(18) Uani 0.510(17) 1 d . . P C 1
H2 H 0.5546 1.1509 0.4346 0.035 Uiso 0.510(17) 1 calc R . P C 1
C7A C 0.8757(16) 0.645(4) 0.7206(15) 0.0301(14) Uani 0.383(14) 1 d D . P A 6
H7A H 0.8706 0.5775 0.7566 0.036 Uiso 0.383(14) 1 calc R . P A 6
C7 C 0.852(2) 0.801(2) 0.625(2) 0.0301(14) Uani 0.617(14) 1 d D . P A 5
H7 H 0.8306 0.8459 0.5856 0.036 Uiso 0.617(14) 1 calc R . P A 5
C1A C 0.6398(10) 1.111(2) 0.4991(14) 0.0295(18) Uani 0.490(17) 1 d . . P C 2
H1A H 0.6544 1.1936 0.5111 0.035 Uiso 0.490(17) 1 calc R . P C 2
C1 C 0.6368(10) 1.116(2) 0.4613(14) 0.0295(18) Uani 0.510(17) 1 d . . P C 1
H1 H 0.6506 1.2010 0.4636 0.035 Uiso 0.510(17) 1 calc R . P C 1
N4A N 0.5484(8) 0.853(2) 0.1802(12) 0.0282(14) Uani 0.475(10) 1 d . . P B 4
H4AA H 0.5328 0.7829 0.1606 0.034 Uiso 0.475(10) 1 calc R . P B 4
C9A C 0.5229(10) 0.971(2) 0.1832(14) 0.0282(14) Uani 0.475(10) 1 d . . P B 4
H9A H 0.4862 0.9777 0.1631 0.034 Uiso 0.475(10) 1 calc R . P B 4
C10A C 0.5485(10) 1.080(3) 0.2140(14) 0.0282(14) Uani 0.475(10) 1 d . . P B 4
H10A H 0.5292 1.1585 0.2141 0.034 Uiso 0.475(10) 1 calc R . P B 4
C12A C 0.6282(12) 0.958(3) 0.2459(15) 0.0282(14) Uani 0.475(10) 1 d . . P B 4
H12A H 0.6638 0.9481 0.2697 0.034 Uiso 0.475(10) 1 calc R . P B 4
C11A C 0.6014(11) 1.076(3) 0.2444(15) 0.0282(14) Uani 0.475(10) 1 d . . P B 4
H11A H 0.6192 1.1508 0.2639 0.034 Uiso 0.475(10) 1 calc R . P B 4
C27A C 0.6005(11) 0.859(3) 0.212(2) 0.0282(14) Uani 0.475(10) 1 d . . P B 4


_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
Eu1 O2 2.351(7) . ?
Eu1 O1 2.408(7) . ?
Eu1 O5 2.384(7) . ?
Eu1 O4 2.392(7) . ?
Eu1 O6 2.385(7) . ?
Eu1 N1 2.590(8) . ?
Eu1 N2 2.579(8) . ?
Eu1 O3 2.388(7) . ?
S1 C35 1.725(11) . ?
S1 C1A 1.69(2) . ?
S1 C1 1.74(2) . ?
S2 C31 1.704(13) . ?
S2 C19 1.689(12) . ?
S3 C23 1.697(12) . ?
S3 C5 1.629(13) . ?
S3A C23 1.673(16) . ?
S3A C6 1.595(13) . ?
F7 C26 1.319(13) . ?
O2 C36 1.245(11) . ?
F8 C26 1.338(13) . ?
F4 C34 1.321(13) . ?
F3 C38 1.349(15) . ?
F9 C26 1.331(12) . ?
F1 C38 1.329(13) . ?
O1 C37 1.273(11) . ?
F2 C38 1.341(14) . ?
F6 C34 1.321(13) . ?
O5 C25 1.258(11) . ?
F5 C34 1.347(14) . ?
O4 C33 1.255(12) . ?
O6 C24 1.247(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.457(17) . ?
C21 C31 1.476(17) . ?
N1 C18 1.332(13) . ?
N1 C30 1.367(13) . ?
N3 N2 1.336(12) . ?
N3 C28 1.325(12) . ?
N2 C29 1.339(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(16) . ?
C16 C17 1.373(16) . ?
C29 C30 1.477(14) . ?
C29 C14 1.393(13) . ?
C15 H15 0.9300 . ?
C15 C30 1.388(14) . ?
C13 H13 0.9300 . ?
C13 C28 1.368(14) . ?
C13 C14 1.375(15) . ?
C37 C4 1.375(14) . ?
C37 C38 1.532(14) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(15) . ?
C25 C26 1.535(14) . ?
C25 C8 1.366(14) . ?
C23 C24 1.462(14) . ?
C23 C7A 1.449(19) . ?
C23 C7 1.456(19) . ?
C34 C33 1.542(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.337(18) . ?
C22 H22 0.9300 . ?
C22 C32 1.425(15) . ?
C22 C33 1.390(14) . ?
C36 C35 1.468(14) . ?
C36 C4 1.405(14) . ?
C24 C8 1.433(14) . ?
C32 C31 1.469(15) . ?
C32 O3 1.254(11) . ?
C17 H17 0.9300 . ?
C35 C3A 1.45(3) . ?
C35 C3 1.40(3) . ?
C28 C27 1.501(18) . ?
C28 C27A 1.53(3) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.347(17) . ?
C5 C7A 1.59(4) . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C7 1.47(4) . ?
C8 H8 0.9300 . ?
C27 C12 1.45(3) . ?
C27 N4 1.40(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.36(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.40(3) . ?
C19 H19 0.9300 . ?
N4 H4A 0.8600 . ?
N4 C9 1.35(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.37(3) . ?
C10 H10 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.42(3) . ?
C2A C1A 1.34(3) . ?
C3A H3A 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.46(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.37(3) . ?
C7A H7A 0.9300 . ?
C7 H7 0.9300 . ?
C1A H1A 0.9300 . ?
C1 H1 0.9300 . ?
N4A H4AA 0.8600 . ?
N4A C9A 1.36(3) . ?
N4A C27A 1.34(3) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.36(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.35(3) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.37(4) . ?
C12A C27A 1.32(4) . ?
C11A H11A 0.9300 . ?

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
O2 Eu1 O1 70.8(2) . . ?
O2 Eu1 O5 109.6(2) . . ?
O2 Eu1 O4 85.9(2) . . ?
O2 Eu1 O6 73.3(2) . . ?
O2 Eu1 N1 139.6(2) . . ?
O2 Eu1 N2 84.7(3) . . ?
O2 Eu1 O3 147.4(2) . . ?
O1 Eu1 N1 77.9(2) . . ?
O1 Eu1 N2 73.3(2) . . ?
O5 Eu1 O1 78.9(2) . . ?
O5 Eu1 O4 136.3(2) . . ?
O5 Eu1 O6 71.9(2) . . ?
O5 Eu1 N1 88.1(2) . . ?
O5 Eu1 N2 142.4(3) . . ?
O5 Eu1 O3 74.4(2) . . ?
O4 Eu1 O1 143.8(2) . . ?
O4 Eu1 N1 106.4(2) . . ?
O4 Eu1 N2 77.4(3) . . ?
O6 Eu1 O1 121.8(2) . . ?
O6 Eu1 O4 74.3(2) . . ?
O6 Eu1 N1 146.8(2) . . ?
O6 Eu1 N2 145.1(3) . . ?
O6 Eu1 O3 77.7(2) . . ?
N2 Eu1 N1 61.8(3) . . ?
O3 Eu1 O1 139.5(2) . . ?
O3 Eu1 O4 71.9(2) . . ?
O3 Eu1 N1 71.4(2) . . ?
O3 Eu1 N2 112.3(2) . . ?
C35 S1 C1 90.9(9) . . ?
C1A S1 C35 93.9(9) . . ?
C19 S2 C31 91.5(6) . . ?
C5 S3 C23 93.3(6) . . ?
C6 S3A C23 94.3(7) . . ?
C36 O2 Eu1 135.4(6) . . ?
C37 O1 Eu1 129.7(6) . . ?
C25 O5 Eu1 128.4(6) . . ?
C33 O4 Eu1 128.0(6) . . ?
C24 O6 Eu1 135.4(6) . . ?
C20 C21 H21 127.5 . . ?
C20 C21 C31 105.1(11) . . ?
C31 C21 H21 127.5 . . ?
C18 N1 Eu1 120.7(6) . . ?
C18 N1 C30 116.3(8) . . ?
C30 N1 Eu1 122.7(6) . . ?
C28 N3 N2 117.6(9) . . ?
N3 N2 Eu1 114.0(6) . . ?
N3 N2 C29 121.9(8) . . ?
C29 N2 Eu1 123.5(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(10) . . ?
N2 C29 C30 116.1(9) . . ?
N2 C29 C14 120.1(10) . . ?
C14 C29 C30 123.8(10) . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C30 118.9(10) . . ?
C30 C15 H15 120.5 . . ?
C28 C13 H13 121.6 . . ?
C28 C13 C14 116.7(9) . . ?
C14 C13 H13 121.6 . . ?
O1 C37 C4 129.3(9) . . ?
O1 C37 C38 113.4(8) . . ?
C4 C37 C38 117.2(8) . . ?
N1 C18 H18 117.9 . . ?
N1 C18 C17 124.2(10) . . ?
C17 C18 H18 117.9 . . ?
O5 C25 C26 111.8(8) . . ?
O5 C25 C8 131.2(9) . . ?
C8 C25 C26 117.0(9) . . ?
C24 C23 S3 124.5(9) . . ?
C24 C23 S3A 119.4(9) . . ?
C7A C23 S3A 111.4(19) . . ?
C7A C23 C24 127(2) . . ?
C7 C23 S3 110.0(18) . . ?
C7 C23 C24 125.4(19) . . ?
N1 C30 C29 115.0(9) . . ?
N1 C30 C15 122.7(10) . . ?
C15 C30 C29 122.3(10) . . ?
F4 C34 F6 108.3(10) . . ?
F4 C34 F5 106.2(9) . . ?
F4 C34 C33 111.5(10) . . ?
F6 C34 F5 106.1(10) . . ?
F6 C34 C33 113.8(9) . . ?
F5 C34 C33 110.4(9) . . ?
C21 C20 H20 122.2 . . ?
C19 C20 C21 115.6(11) . . ?
C19 C20 H20 122.2 . . ?
C32 C22 H22 119.1 . . ?
C33 C22 H22 119.1 . . ?
C33 C22 C32 121.8(9) . . ?
F7 C26 F8 106.6(9) . . ?
F7 C26 F9 109.2(10) . . ?
F7 C26 C25 111.8(9) . . ?
F8 C26 C25 110.3(8) . . ?
F9 C26 F8 104.6(9) . . ?
F9 C26 C25 113.7(9) . . ?
O2 C36 C35 116.2(9) . . ?
O2 C36 C4 124.4(9) . . ?
C4 C36 C35 119.4(9) . . ?
O6 C24 C23 116.7(9) . . ?
O6 C24 C8 122.7(9) . . ?
C8 C24 C23 120.6(9) . . ?
C22 C32 C31 118.7(9) . . ?
O3 C32 C22 123.9(9) . . ?
O3 C32 C31 117.4(10) . . ?
C16 C17 C18 118.3(11) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C36 C35 S1 118.1(8) . . ?
C3A C35 S1 108.7(12) . . ?
C3A C35 C36 131.4(13) . . ?
C3 C35 S1 112.5(12) . . ?
C3 C35 C36 127.3(13) . . ?
N3 C28 C13 124.7(10) . . ?
N3 C28 C27 109.3(14) . . ?
N3 C28 C27A 115.8(15) . . ?
C13 C28 C27 125.4(15) . . ?
C13 C28 C27A 119.4(15) . . ?
C29 C14 H14 120.6 . . ?
C13 C14 C29 118.8(10) . . ?
C13 C14 H14 120.6 . . ?
C37 C4 C36 121.4(9) . . ?
C37 C4 H4 119.3 . . ?
C36 C4 H4 119.3 . . ?
O4 C33 C34 113.4(9) . . ?
O4 C33 C22 129.8(10) . . ?
C22 C33 C34 116.7(9) . . ?
S3 C5 H5A 121.4 . . ?
C6 C5 S3 117.1(9) . . ?
C6 C5 H5A 121.4 . . ?
C6 C5 H5B 127.1 . . ?
C6 C5 C7A 105.8(13) . . ?
C7A C5 H5B 127.1 . . ?
C21 C31 S2 113.6(9) . . ?
C32 C31 S2 117.6(9) . . ?
C32 C31 C21 128.5(11) . . ?
F3 C38 C37 110.4(10) . . ?
F1 C38 F3 106.9(10) . . ?
F1 C38 F2 106.7(10) . . ?
F1 C38 C37 114.4(9) . . ?
F2 C38 F3 107.1(9) . . ?
F2 C38 C37 111.0(9) . . ?
S3A C6 H6B 120.6 . . ?
C5 C6 S3A 118.8(10) . . ?
C5 C6 H6B 120.6 . . ?
C5 C6 H6A 125.3 . . ?
C5 C6 C7 109.5(13) . . ?
C7 C6 H6A 125.3 . . ?
C25 C8 C24 122.2(9) . . ?
C25 C8 H8 118.9 . . ?
C24 C8 H8 118.9 . . ?
C12 C27 C28 128(2) . . ?
N4 C27 C28 118(2) . . ?
N4 C27 C12 113.7(18) . . ?
C27 C12 H12 118.2 . . ?
C11 C12 C27 124(2) . . ?
C11 C12 H12 118.2 . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119(2) . . ?
C10 C11 H11 120.5 . . ?
S2 C19 H19 123.0 . . ?
C20 C19 S2 114.0(10) . . ?
C20 C19 H19 123.0 . . ?
C27 N4 H4A 118.9 . . ?
C9 N4 C27 122.2(19) . . ?
C9 N4 H4A 118.9 . . ?
N4 C9 H9 118.5 . . ?
N4 C9 C10 123(2) . . ?
C10 C9 H9 118.5 . . ?
C32 O3 Eu1 134.7(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118(2) . . ?
C9 C10 H10 120.8 . . ?
C3A C2A H2A 122.3 . . ?
C1A C2A H2A 122.3 . . ?
C1A C2A C3A 115(2) . . ?
C35 C3A H3A 125.1 . . ?
C2A C3A C35 109.8(19) . . ?
C2A C3A H3A 125.1 . . ?
C35 C3 H3 124.2 . . ?
C35 C3 C2 111.5(19) . . ?
C2 C3 H3 124.2 . . ?
C3 C2 H2 124.5 . . ?
C1 C2 C3 111(2) . . ?
C1 C2 H2 124.5 . . ?
C23 C7A C5 105(2) . . ?
C23 C7A H7A 127.4 . . ?
C5 C7A H7A 127.4 . . ?
C23 C7 C6 110(2) . . ?
C23 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
S1 C1A H1A 124.2 . . ?
C2A C1A S1 111.5(18) . . ?
C2A C1A H1A 124.2 . . ?
S1 C1 H1 123.0 . . ?
C2 C1 S1 114.0(17) . . ?
C2 C1 H1 123.0 . . ?
C9A N4A H4AA 124.3 . . ?
C27A N4A H4AA 124.3 . . ?
C27A N4A C9A 111(2) . . ?
N4A C9A H9A 118.4 . . ?
C10A C9A N4A 123(2) . . ?
C10A C9A H9A 118.4 . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A C9A 121(2) . . ?
C11A C10A H10A 119.5 . . ?
C11A C12A H12A 121.9 . . ?
C27A C12A H12A 121.9 . . ?
C27A C12A C11A 116(2) . . ?
C10A C11A C12A 118(3) . . ?
C10A C11A H11A 120.8 . . ?
C12A C11A H11A 120.8 . . ?
N4A C27A C28 113(2) . . ?
C12A C27A C28 117(2) . . ?
C12A C27A N4A 130(3) . . ?

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
Eu1 O2 C36 C35 -152.2(7) . . . . ?
Eu1 O2 C36 C4 26.6(16) . . . . ?
Eu1 O1 C37 C4 -19.9(15) . . . . ?
Eu1 O1 C37 C38 160.9(7) . . . . ?
Eu1 O5 C25 C26 -157.8(6) . . . . ?
Eu1 O5 C25 C8 24.6(16) . . . . ?
Eu1 O4 C33 C34 -150.8(7) . . . . ?
Eu1 O4 C33 C22 29.6(15) . . . . ?
Eu1 O6 C24 C23 159.9(7) . . . . ?
Eu1 O6 C24 C8 -20.0(15) . . . . ?
Eu1 N1 C18 C17 -173.4(8) . . . . ?
Eu1 N1 C30 C29 -7.6(11) . . . . ?
Eu1 N1 C30 C15 173.0(7) . . . . ?
Eu1 N2 C29 C30 -9.6(12) . . . . ?
Eu1 N2 C29 C14 169.0(7) . . . . ?
S1 C35 C3A C2A 8.5(18) . . . . ?
S1 C35 C3 C2 -4.0(13) . . . . ?
S3 C23 C24 O6 179.3(8) . . . . ?
S3 C23 C24 C8 -0.8(15) . . . . ?
S3 C23 C7 C6 3(3) . . . . ?
S3 C5 C6 C7 7(2) . . . . ?
S3A C23 C24 O6 -4.5(14) . . . . ?
S3A C23 C24 C8 175.4(9) . . . . ?
S3A C23 C7A C5 -20(3) . . . . ?
O2 C36 C35 S1 8.5(13) . . . . ?
O2 C36 C35 C3A -154.3(15) . . . . ?
O2 C36 C35 C3 170.8(12) . . . . ?
O2 C36 C4 C37 0.1(17) . . . . ?
F4 C34 C33 O4 -75.4(12) . . . . ?
F4 C34 C33 C22 104.3(11) . . . . ?
O1 C37 C4 C36 -2.0(17) . . . . ?
O1 C37 C38 F3 73.1(11) . . . . ?
O1 C37 C38 F1 -166.3(10) . . . . ?
O1 C37 C38 F2 -45.5(13) . . . . ?
F6 C34 C33 O4 161.7(10) . . . . ?
F6 C34 C33 C22 -18.6(14) . . . . ?
O5 C25 C26 F7 -64.8(12) . . . . ?
O5 C25 C26 F8 53.7(11) . . . . ?
O5 C25 C26 F9 170.9(9) . . . . ?
O5 C25 C8 C24 -1.1(18) . . . . ?
F5 C34 C33 O4 42.4(12) . . . . ?
F5 C34 C33 C22 -137.9(10) . . . . ?
O6 C24 C8 C25 -2.5(16) . . . . ?
C21 C20 C19 S2 -1.8(17) . . . . ?
N1 C18 C17 C16 -0.3(17) . . . . ?
N3 N2 C29 C30 180.0(8) . . . . ?
N3 N2 C29 C14 -1.4(15) . . . . ?
N3 C28 C27 C12 1(3) . . . . ?
N3 C28 C27 N4 178.3(17) . . . . ?
N3 C28 C27A N4A -141(2) . . . . ?
N3 C28 C27A C12A 36(3) . . . . ?
N2 N3 C28 C13 -3.9(15) . . . . ?
N2 N3 C28 C27 -175.5(13) . . . . ?
N2 N3 C28 C27A 173.3(14) . . . . ?
N2 C29 C30 N1 10.8(13) . . . . ?
N2 C29 C30 C15 -169.8(9) . . . . ?
N2 C29 C14 C13 -0.2(15) . . . . ?
C16 C15 C30 N1 0.8(15) . . . . ?
C16 C15 C30 C29 -178.5(9) . . . . ?
C15 C16 C17 C18 -0.3(16) . . . . ?
C13 C28 C27 C12 -170(2) . . . . ?
C13 C28 C27 N4 7(3) . . . . ?
C13 C28 C27A N4A 36(3) . . . . ?
C13 C28 C27A C12A -147(2) . . . . ?
C18 N1 C30 C29 178.0(9) . . . . ?
C18 N1 C30 C15 -1.4(14) . . . . ?
C23 S3 C5 C6 -4.4(11) . . . . ?
C23 S3A C6 C5 3.2(13) . . . . ?
C23 C24 C8 C25 177.6(10) . . . . ?
C30 N1 C18 C17 1.1(15) . . . . ?
C30 C29 C14 C13 178.3(9) . . . . ?
C20 C21 C31 S2 -4.3(14) . . . . ?
C20 C21 C31 C32 -177.5(13) . . . . ?
C22 C32 C31 S2 169.9(8) . . . . ?
C22 C32 C31 C21 -17.1(19) . . . . ?
C22 C32 O3 Eu1 -13.4(14) . . . . ?
C26 C25 C8 C24 -178.6(9) . . . . ?
C36 C35 C3A C2A 172.5(15) . . . . ?
C36 C35 C3 C2 -167.1(13) . . . . ?
C24 C23 C7A C5 175.6(13) . . . . ?
C24 C23 C7 C6 -179.5(16) . . . . ?
C32 C22 C33 O4 -0.4(17) . . . . ?
C32 C22 C33 C34 180.0(9) . . . . ?
C17 C16 C15 C30 0.0(15) . . . . ?
C35 S1 C1A C2A 0.9(12) . . . . ?
C35 S1 C1 C2 -0.2(12) . . . . ?
C35 C36 C4 C37 178.8(10) . . . . ?
C35 C3 C2 C1 3.8(18) . . . . ?
C28 N3 N2 Eu1 -167.9(7) . . . . ?
C28 N3 N2 C29 3.4(14) . . . . ?
C28 C13 C14 C29 -0.2(15) . . . . ?
C28 C27 C12 C11 180(2) . . . . ?
C28 C27 N4 C9 -179.7(18) . . . . ?
C14 C29 C30 N1 -167.7(9) . . . . ?
C14 C29 C30 C15 11.6(16) . . . . ?
C14 C13 C28 N3 2.3(16) . . . . ?
C14 C13 C28 C27 172.5(14) . . . . ?
C14 C13 C28 C27A -174.8(15) . . . . ?
C4 C37 C38 F3 -106.3(11) . . . . ?
C4 C37 C38 F1 14.4(15) . . . . ?
C4 C37 C38 F2 135.2(10) . . . . ?
C4 C36 C35 S1 -170.4(8) . . . . ?
C4 C36 C35 C3A 27(2) . . . . ?
C4 C36 C35 C3 -8.0(17) . . . . ?
C33 C22 C32 C31 173.5(10) . . . . ?
C33 C22 C32 O3 -8.9(15) . . . . ?
C5 S3 C23 C24 -177.1(10) . . . . ?
C5 S3 C23 C7 1(2) . . . . ?
C5 C6 C7 C23 -6(3) . . . . ?
C31 S2 C19 C20 -0.8(12) . . . . ?
C31 C21 C20 C19 3.8(17) . . . . ?
C31 C32 O3 Eu1 164.2(8) . . . . ?
C38 C37 C4 C36 177.3(10) . . . . ?
C6 S3A C23 C24 177.2(10) . . . . ?
C6 S3A C23 C7A 12(2) . . . . ?
C6 C5 C7A C23 21(3) . . . . ?
C8 C25 C26 F7 113.1(11) . . . . ?
C8 C25 C26 F8 -128.4(10) . . . . ?
C8 C25 C26 F9 -11.1(14) . . . . ?
C27 C12 C11 C10 -1(4) . . . . ?
C27 N4 C9 C10 1(3) . . . . ?
C12 C27 N4 C9 -2(3) . . . . ?
C12 C11 C10 C9 0(3) . . . . ?
C19 S2 C31 C21 3.1(11) . . . . ?
C19 S2 C31 C32 177.1(11) . . . . ?
N4 C27 C12 C11 3(4) . . . . ?
N4 C9 C10 C11 1(3) . . . . ?
O3 C32 C31 S2 -7.8(14) . . . . ?
O3 C32 C31 C21 165.2(12) . . . . ?
C3A C2A C1A S1 4(2) . . . . ?
C3 C2 C1 S1 -2.0(17) . . . . ?
C7A C23 C24 O6 159(2) . . . . ?
C7A C23 C24 C8 -21(3) . . . . ?
C7A C5 C6 S3A -15.0(19) . . . . ?
C7 C23 C24 O6 2(3) . . . . ?
C7 C23 C24 C8 -178(2) . . . . ?
C1A S1 C35 C36 -171.9(12) . . . . ?
C1A S1 C35 C3A -5.5(10) . . . . ?
C1A C2A C3A C35 -8(2) . . . . ?
C1 S1 C35 C36 167.3(12) . . . . ?
C1 S1 C35 C3 2.5(9) . . . . ?
N4A C9A C10A C11A -1(4) . . . . ?
C9A N4A C27A C28 179(2) . . . . ?
C9A N4A C27A C12A 3(5) . . . . ?
C9A C10A C11A C12A -2(4) . . . . ?
C11A C12A C27A C28 178(2) . . . . ?
C11A C12A C27A N4A -5(5) . . . . ?
C27A N4A C9A C10A 0(4) . . . . ?
C27A C12A C11A C10A 5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hst80
_database_code_depnum_ccdc_archive 'CCDC 1818872'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 Dy F9 N4 O6 S3'
_chemical_formula_sum            'C38 H22 Dy F9 N4 O6 S3'
_chemical_formula_weight         1060.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'dy1 N4 C38 h22 f9 s3 o6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2806(8)
_cell_length_b                   21.385(3)
_cell_length_c                   18.8697(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.894(10)
_cell_angle_gamma                90
_cell_volume                     4027.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0910
_cell_measurement_theta_min      4.3820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2303
_diffrn_reflns_av_unetI/netI     0.2197
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28131
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.992
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   23.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1854   38.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   33.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1854   38.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00   77.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1854   38.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  130.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1854  178.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   82.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   84.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  178.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  109.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   98.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   98.00  125.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  143.00  178.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   79.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega -105.00  -32.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1854  -38.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega  -27.00   13.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1854   38.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 17 omega   62.00   89.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1854  178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   60.00  106.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1854   77.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 19 omega   16.00   79.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1854  -99.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
 20 omega   96.00  122.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   79.00  106.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  118.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 23 omega  113.00  165.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   45.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 25 omega   89.00  172.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00   95.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   50.00  121.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   65.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1043336000
_diffrn_orient_matrix_UB_12      0.0222008000
_diffrn_orient_matrix_UB_13      -0.0683688000
_diffrn_orient_matrix_UB_21      0.0264970000
_diffrn_orient_matrix_UB_22      -0.0589283000
_diffrn_orient_matrix_UB_23      -0.0413306000
_diffrn_orient_matrix_UB_31      -0.1105940000
_diffrn_orient_matrix_UB_32      -0.0350804000
_diffrn_orient_matrix_UB_33      0.0262673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4018
_reflns_number_total             7578
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.14
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.078
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+39.6065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23-S3A
 1.69 with sigma of 0.02
 S3A-C6
 1.69 with sigma of 0.02
 C3A-C35
 1.44 with sigma of 0.02
 C3-C35
 1.44 with sigma of 0.02
 C31-C21A
 1.44 with sigma of 0.02
 C31-C21
 1.44 with sigma of 0.02
 C21A-C19
 1.46 with sigma of 0.02
 C35-C3A
 1.46 with sigma of 0.02
 C35-C3
 1.46 with sigma of 0.02
 C3A-C1
 1.46 with sigma of 0.02
 C7-C23
 1.46 with sigma of 0.02
 C7-C6
 1.46 with sigma of 0.02
 C23-C7A
 1.46 with sigma of 0.02
 C7A-C5
 1.46 with sigma of 0.02
 S1A-C2
 1.68 with sigma of 0.02
 S2A-C20
 1.68 with sigma of 0.02
 S2-C31
 1.68 with sigma of 0.02
3. Restrained planarity
 C31, C21A, C19, C20, S2A
 with sigma of 0.1
 C23, S3A, C6, C5, C7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Dy1) = Uanis(O6)
Uanis(C31) = Uanis(S2) = Uanis(C19) = Uanis(C20) = Uanis(S2A) = Uanis(C21) =
Uanis(C21A)
Uanis(C35) = Uanis(C3) = Uanis(S1A) = Uanis(C2) = Uanis(C1) = Uanis(S1) =
Uanis(C3A)
Uanis(C23) = Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(S3A) =
Uanis(C7A)
5. Others
 Sof(C3A)=Sof(H3A)=Sof(S1A)=Sof(H2B)=Sof(H1B)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(H2A)=Sof(H1A)=FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(S2A)=Sof(H20A)=Sof(H19A)=1-FVAR(2)
 Sof(S2)=Sof(C21)=Sof(H21)=Sof(H20)=Sof(H19)=FVAR(2)
 Sof(C7A)=Sof(H7A)=Sof(S3A)=Sof(H6B)=Sof(H5B)=1-FVAR(3)
 Sof(S3)=Sof(H6A)=Sof(H5A)=Sof(C7)=Sof(H7)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C21A(H21A), C3A(H3A), C3(H3), C21(H21), C17(H17), C20(H20A),
 C20(H20), C14(H14), C19(H19), C19(H19A), C9(H9), C22(H22), C18(H18), C10(H10),
 C16(H16), C6(H6B), C6(H6A), C12(H12), C15(H15), C8(H8), C13(H13), C4(H4),
 C2(H2B), C2(H2A), C1(H1A), C1(H1B), C11(H11), C5(H5A), C5(H5B), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.13242(8) 0.83233(4) 0.39973(4) 0.0249(2) Uani 1 1 d . . . . .
S3 S 0.5469(4) 0.8002(2) 0.3212(2) 0.0370(10) Uani 0.910(11) 1 d . . P A 5
C7A C 0.543(2) 0.804(2) 0.3019(18) 0.0370(10) Uani 0.090(11) 1 d D . P A 6
H7A H 0.5512 0.7972 0.3514 0.044 Uiso 0.090(11) 1 calc R . P A 6
S2 S -0.0585(4) 0.7950(2) 0.6187(2) 0.0308(9) Uani 0.839(10) 1 d D . P B 3
C21A C -0.030(3) 0.7960(13) 0.6361(16) 0.0308(9) Uani 0.161(10) 1 d D . P B 4
H21A H -0.0922 0.7887 0.5923 0.037 Uiso 0.161(10) 1 calc R . P B 4
S1 S 0.4567(6) 0.6569(3) 0.4908(4) 0.0375(12) Uani 0.722(11) 1 d . . P C 1
C3A C 0.438(3) 0.642(3) 0.490(4) 0.0375(12) Uani 0.278(11) 1 d D . P C 2
H3A H 0.4747 0.6724 0.4649 0.045 Uiso 0.278(11) 1 calc R . P C 2
F1 F -0.2594(8) 0.6777(4) 0.3581(4) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.1039(9) 0.8267(5) 0.5187(4) 0.026(2) Uani 1 1 d . . . . .
F8 F -0.1050(11) 0.9461(5) 0.1899(5) 0.054(3) Uani 1 1 d . . . . .
F6 F 0.5648(9) 0.9121(4) 0.5673(4) 0.040(2) Uani 1 1 d . . . . .
N1 N -0.0418(11) 0.9129(5) 0.4103(5) 0.022(2) Uani 1 1 d . . . . .
F7 F -0.0057(8) 0.9178(4) 0.1073(4) 0.039(2) Uani 1 1 d . . . . .
F2 F -0.2555(9) 0.7329(5) 0.4538(5) 0.046(2) Uani 1 1 d . . . . .
F9 F -0.1530(10) 0.8595(5) 0.1335(5) 0.058(3) Uani 1 1 d . . . . .
N3 N 0.2868(12) 0.9554(6) 0.3391(6) 0.029(3) Uani 1 1 d . . . . .
O5 O 0.0118(9) 0.8527(4) 0.2796(5) 0.027(2) Uani 1 1 d . . . . .
O2 O -0.0450(10) 0.7614(4) 0.3939(4) 0.026(2) Uani 1 1 d . . . . .
F5 F 0.5958(9) 0.8236(5) 0.5226(5) 0.044(2) Uani 1 1 d . . . . .
O1 O 0.2290(9) 0.7353(4) 0.4359(4) 0.026(2) Uani 1 1 d . . . . .
F4 F 0.5928(8) 0.8300(5) 0.6360(4) 0.044(2) Uani 1 1 d . . . . .
F3 F -0.1946(9) 0.6374(5) 0.4647(5) 0.050(3) Uani 1 1 d . . . . .
S1A S 0.2667(15) 0.5720(9) 0.5249(11) 0.0375(12) Uani 0.278(11) 1 d D . P C 2
C3 C 0.294(3) 0.5796(11) 0.5280(17) 0.0375(12) Uani 0.722(11) 1 d D . P C 1
H3 H 0.2164 0.5615 0.5361 0.045 Uiso 0.722(11) 1 calc R . P C 1
S2A S 0.188(2) 0.8212(13) 0.7246(13) 0.0308(9) Uani 0.161(10) 1 d D . P B 4
C21 C 0.153(2) 0.8135(11) 0.7179(9) 0.0308(9) Uani 0.839(10) 1 d D . P B 3
H21 H 0.2419 0.8208 0.7414 0.037 Uiso 0.839(10) 1 calc R . P B 3
O4 O 0.3357(9) 0.8582(5) 0.4804(4) 0.027(2) Uani 1 1 d . . . . .
C17 C -0.2315(16) 0.9411(7) 0.4552(7) 0.033(3) Uani 1 1 d . . . . .
H17 H -0.3038 0.9283 0.4732 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0558(14) 0.8049(7) 0.7555(7) 0.0308(9) Uani 1 1 d D . . . .
H20A H 0.0621 0.8031 0.8054 0.037 Uiso 0.161(10) 1 calc R . P B 4
H20 H 0.0691 0.8063 0.8060 0.037 Uiso 0.839(10) 1 calc R . P B 3
N2 N 0.1799(11) 0.9463(5) 0.3673(5) 0.024(2) Uani 1 1 d . . . . .
C29 C 0.0849(14) 0.9881(6) 0.3598(7) 0.023(3) Uani 1 1 d . . . . .
N4 N 0.4116(12) 1.0650(7) 0.2308(6) 0.035(3) Uani 1 1 d . . . . .
C14 C 0.0848(14) 1.0423(7) 0.3205(7) 0.025(3) Uani 1 1 d . . . . .
H14 H 0.0147 1.0708 0.3142 0.031 Uiso 1 1 calc R . . . .
C19 C -0.0618(15) 0.7939(7) 0.7076(7) 0.0308(9) Uani 1 1 d D . . . .
H19 H -0.1401 0.7862 0.7226 0.037 Uiso 0.839(10) 1 calc R . P B 3
H19A H -0.1448 0.7867 0.7177 0.037 Uiso 0.161(10) 1 calc R . P B 4
C28 C 0.2902(13) 1.0076(6) 0.3008(6) 0.022(3) Uani 1 1 d . . . . .
C9 C 0.5178(16) 0.9721(7) 0.2851(7) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.5142 0.9365 0.3128 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3168(14) 0.8235(7) 0.5970(6) 0.028(3) Uani 1 1 d . . . . .
H22 H 0.3665 0.8134 0.6435 0.033 Uiso 1 1 calc R . . . .
C18 C -0.1444(15) 0.8988(7) 0.4418(7) 0.031(3) Uani 1 1 d . . . . .
H18 H -0.1546 0.8574 0.4547 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6280(17) 0.9825(8) 0.2559(8) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.7011 0.9555 0.2654 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1088(12) 0.8104(7) 0.6406(7) 0.0308(9) Uani 1 1 d D . . . .
C27 C 0.4129(16) 1.0150(7) 0.2727(7) 0.031(3) Uani 1 1 d . . . . .
C26 C -0.0520(17) 0.8966(8) 0.1631(7) 0.035(4) Uani 1 1 d . . . . .
C33 C 0.3837(14) 0.8410(6) 0.5447(7) 0.024(3) Uani 1 1 d . . . . .
C16 C -0.2141(15) 1.0046(7) 0.4421(7) 0.034(4) Uani 1 1 d . . . . .
H16 H -0.2690 1.0352 0.4544 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2817(14) 0.8272(6) 0.2638(6) 0.025(3) Uani 1 1 d . . . . .
C35 C 0.2970(16) 0.6392(8) 0.4910(8) 0.0375(12) Uani 1 1 d D . . . .
C25 C 0.0552(14) 0.8644(7) 0.2224(6) 0.025(3) Uani 1 1 d . . . . .
S3A S 0.436(2) 0.8257(17) 0.1656(12) 0.0370(10) Uani 0.090(11) 1 d D . P A 6
C6 C 0.5989(13) 0.8136(7) 0.1976(8) 0.0370(10) Uani 1 1 d D . . . .
H6B H 0.6532 0.8137 0.1647 0.044 Uiso 0.090(11) 1 calc R . P A 6
H6A H 0.6457 0.8131 0.1612 0.044 Uiso 0.910(11) 1 calc R . P A 5
C12 C 0.5177(18) 1.0744(8) 0.2028(8) 0.042(4) Uani 1 1 d . . . . .
H12 H 0.5195 1.1101 0.1750 0.051 Uiso 1 1 calc R . . . .
C36 C 0.1900(15) 0.6850(6) 0.4608(7) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.1746(13) 0.8204(7) 0.5819(6) 0.025(3) Uani 1 1 d . . . . .
C15 C -0.1085(15) 1.0194(7) 0.4093(7) 0.030(3) Uani 1 1 d . . . . .
H15 H -0.0941 1.0607 0.3977 0.036 Uiso 1 1 calc R . . . .
C8 C 0.1762(13) 0.8522(6) 0.2104(7) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.1904 0.8606 0.1645 0.030 Uiso 1 1 calc R . . . .
C38 C -0.1903(16) 0.6890(7) 0.4260(7) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.5359(17) 0.8531(8) 0.5688(7) 0.035(4) Uani 1 1 d . . . . .
C23 C 0.4156(16) 0.8170(8) 0.2500(7) 0.0370(10) Uani 1 1 d D . . . .
C13 C 0.1949(15) 1.0527(7) 0.2902(7) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.2023 1.0889 0.2642 0.035 Uiso 1 1 calc R . . . .
C30 C -0.0286(15) 0.9737(7) 0.3949(6) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.0572(13) 0.6724(7) 0.4614(6) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.0381 0.6370 0.4856 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4240(14) 0.5528(8) 0.5502(8) 0.0375(12) Uani 1 1 d D . . . .
H2B H 0.4510 0.5161 0.5759 0.045 Uiso 0.278(11) 1 calc R . P C 2
H2A H 0.4438 0.5143 0.5731 0.045 Uiso 0.722(11) 1 calc R . P C 1
C1 C 0.5124(16) 0.5914(8) 0.5330(8) 0.0375(12) Uani 1 1 d D . . . .
H1A H 0.6033 0.5818 0.5444 0.045 Uiso 0.722(11) 1 calc R . P C 1
H1B H 0.6051 0.5870 0.5460 0.045 Uiso 0.278(11) 1 calc R . P C 2
C37 C -0.0448(15) 0.7103(7) 0.4278(7) 0.030(3) Uani 1 1 d . . . . .
C11 C 0.6241(16) 1.0337(8) 0.2130(7) 0.040(4) Uani 1 1 d . . . . .
H11 H 0.6937 1.0414 0.1905 0.048 Uiso 1 1 calc R . . . .
C5 C 0.6562(16) 0.8037(8) 0.2675(8) 0.0370(10) Uani 1 1 d D . . . .
H5A H 0.7482 0.7992 0.2853 0.044 Uiso 0.910(11) 1 calc R . P A 5
H5B H 0.7466 0.7979 0.2894 0.044 Uiso 0.090(11) 1 calc R . P A 6
O6 O 0.2751(9) 0.8113(4) 0.3270(4) 0.0249(2) Uani 1 1 d . . . . .
C7 C 0.4568(15) 0.8251(9) 0.1836(9) 0.0370(10) Uani 0.910(11) 1 d D . P A 5
H7 H 0.4012 0.8359 0.1388 0.044 Uiso 0.910(11) 1 calc R . P A 5


_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 O3 2.335(8) . ?
Dy1 N1 2.527(11) . ?
Dy1 O5 2.348(8) . ?
Dy1 O2 2.355(10) . ?
Dy1 O1 2.331(10) . ?
Dy1 O4 2.338(9) . ?
Dy1 N2 2.588(11) . ?
Dy1 O6 2.282(9) . ?
S3 C23 1.698(15) . ?
S3 C5 1.686(16) . ?
C7A H7A 0.9300 . ?
C7A C23 1.46(2) . ?
C7A C5 1.46(2) . ?
S2 C19 1.687(14) . ?
S2 C31 1.701(12) . ?
C21A H21A 0.9300 . ?
C21A C19 1.47(2) . ?
C21A C31 1.44(2) . ?
S1 C35 1.686(18) . ?
S1 C1 1.643(17) . ?
C3A H3A 0.9300 . ?
C3A C35 1.452(14) . ?
C3A C1 1.46(2) . ?
F1 C38 1.331(16) . ?
O3 C32 1.246(15) . ?
F8 C26 1.344(18) . ?
F6 C34 1.298(18) . ?
N1 C18 1.362(17) . ?
N1 C30 1.348(18) . ?
F7 C26 1.335(16) . ?
F2 C38 1.331(18) . ?
F9 C26 1.320(18) . ?
N3 N2 1.345(15) . ?
N3 C28 1.335(17) . ?
O5 C25 1.289(15) . ?
O2 C37 1.265(16) . ?
F5 C34 1.340(16) . ?
O1 C36 1.275(16) . ?
F4 C34 1.356(16) . ?
F3 C38 1.330(16) . ?
S1A C35 1.63(3) . ?
S1A C2 1.624(16) . ?
C3 H3 0.9300 . ?
C3 C35 1.456(14) . ?
C3 C2 1.42(3) . ?
S2A C20 1.636(17) . ?
S2A C31 1.61(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.37(2) . ?
C21 C31 1.421(16) . ?
O4 C33 1.249(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.34(2) . ?
C17 C16 1.40(2) . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.344(19) . ?
N2 C29 1.306(17) . ?
C29 C14 1.377(18) . ?
C29 C30 1.504(18) . ?
N4 C27 1.328(18) . ?
N4 C12 1.336(19) . ?
C14 H14 0.9300 . ?
C14 C13 1.402(18) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C28 C27 1.489(19) . ?
C28 C13 1.355(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(2) . ?
C9 C27 1.39(2) . ?
C22 H22 0.9300 . ?
C22 C33 1.383(18) . ?
C22 C32 1.423(19) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.36(2) . ?
C31 C32 1.446(16) . ?
C26 C25 1.53(2) . ?
C33 C34 1.54(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.41(2) . ?
C24 C8 1.397(18) . ?
C24 C23 1.48(2) . ?
C24 O6 1.257(15) . ?
C35 C36 1.48(2) . ?
C25 C8 1.342(19) . ?
S3A C6 1.656(19) . ?
S3A C23 1.668(19) . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C5 1.325(19) . ?
C6 C7 1.442(16) . ?
C12 H12 0.9300 . ?
C12 C11 1.37(2) . ?
C36 C4 1.395(19) . ?
C15 H15 0.9300 . ?
C15 C30 1.35(2) . ?
C8 H8 0.9300 . ?
C38 C37 1.56(2) . ?
C23 C7 1.425(15) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C37 1.36(2) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.33(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C11 H11 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C7 H7 0.9300 . ?

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
O3 Dy1 N1 72.8(3) . . ?
O3 Dy1 O5 141.1(3) . . ?
O3 Dy1 O2 74.7(3) . . ?
O3 Dy1 O4 71.6(3) . . ?
O3 Dy1 N2 110.5(3) . . ?
N1 Dy1 N2 63.5(4) . . ?
O5 Dy1 N1 74.3(3) . . ?
O5 Dy1 O2 81.4(3) . . ?
O5 Dy1 N2 71.5(3) . . ?
O2 Dy1 N1 83.5(3) . . ?
O2 Dy1 N2 141.6(3) . . ?
O1 Dy1 O3 79.4(3) . . ?
O1 Dy1 N1 147.5(3) . . ?
O1 Dy1 O5 122.5(3) . . ?
O1 Dy1 O2 73.2(3) . . ?
O1 Dy1 O4 76.6(3) . . ?
O1 Dy1 N2 144.7(3) . . ?
O4 Dy1 N1 109.1(3) . . ?
O4 Dy1 O5 140.1(3) . . ?
O4 Dy1 O2 138.1(3) . . ?
O4 Dy1 N2 75.0(3) . . ?
O6 Dy1 O3 144.6(3) . . ?
O6 Dy1 N1 138.8(3) . . ?
O6 Dy1 O5 73.9(3) . . ?
O6 Dy1 O2 116.6(3) . . ?
O6 Dy1 O1 73.2(3) . . ?
O6 Dy1 O4 80.5(3) . . ?
O6 Dy1 N2 81.9(3) . . ?
C5 S3 C23 91.9(7) . . ?
C23 C7A H7A 123.7 . . ?
C23 C7A C5 113(2) . . ?
C5 C7A H7A 123.7 . . ?
C19 S2 C31 91.2(7) . . ?
C19 C21A H21A 123.5 . . ?
C31 C21A H21A 123.5 . . ?
C31 C21A C19 113(2) . . ?
C1 S1 C35 92.0(8) . . ?
C35 C3A H3A 124.8 . . ?
C35 C3A C1 110(2) . . ?
C1 C3A H3A 124.8 . . ?
C32 O3 Dy1 138.3(9) . . ?
C18 N1 Dy1 121.4(9) . . ?
C30 N1 Dy1 122.1(9) . . ?
C30 N1 C18 115.9(12) . . ?
C28 N3 N2 117.7(12) . . ?
C25 O5 Dy1 129.5(8) . . ?
C37 O2 Dy1 128.7(9) . . ?
C36 O1 Dy1 135.1(9) . . ?
C2 S1A C35 93.8(11) . . ?
C35 C3 H3 124.3 . . ?
C2 C3 H3 124.3 . . ?
C2 C3 C35 111(2) . . ?
C31 S2A C20 93.2(12) . . ?
C20 C21 H21 122.2 . . ?
C20 C21 C31 115.7(17) . . ?
C31 C21 H21 122.2 . . ?
C33 O4 Dy1 130.3(9) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(15) . . ?
C16 C17 H17 119.9 . . ?
S2A C20 H20A 120.5 . . ?
C21 C20 H20 125.5 . . ?
C19 C20 S2A 119.1(14) . . ?
C19 C20 C21 109.0(14) . . ?
C19 C20 H20A 120.5 . . ?
C19 C20 H20 125.5 . . ?
N3 N2 Dy1 116.6(8) . . ?
C29 N2 Dy1 119.4(9) . . ?
C29 N2 N3 121.3(11) . . ?
N2 C29 C14 122.5(12) . . ?
N2 C29 C30 116.8(12) . . ?
C14 C29 C30 120.6(13) . . ?
C27 N4 C12 117.7(14) . . ?
C29 C14 H14 121.4 . . ?
C29 C14 C13 117.2(13) . . ?
C13 C14 H14 121.4 . . ?
S2 C19 H19 122.1 . . ?
C21A C19 H19A 127.8 . . ?
C20 C19 S2 115.8(11) . . ?
C20 C19 C21A 104.4(17) . . ?
C20 C19 H19 122.1 . . ?
C20 C19 H19A 127.8 . . ?
N3 C28 C27 114.5(12) . . ?
N3 C28 C13 124.3(13) . . ?
C13 C28 C27 121.1(12) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C27 120.1(14) . . ?
C27 C9 H9 120.0 . . ?
C33 C22 H22 118.9 . . ?
C33 C22 C32 122.2(11) . . ?
C32 C22 H22 118.9 . . ?
N1 C18 H18 118.1 . . ?
C17 C18 N1 123.7(14) . . ?
C17 C18 H18 118.1 . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 117.0(16) . . ?
C11 C10 H10 121.5 . . ?
C21A C31 S2A 110.2(16) . . ?
C21A C31 C32 128.6(15) . . ?
C21 C31 S2 108.2(12) . . ?
C21 C31 C32 133.4(14) . . ?
C32 C31 S2 118.3(9) . . ?
C32 C31 S2A 120.9(11) . . ?
N4 C27 C28 114.2(13) . . ?
N4 C27 C9 121.7(14) . . ?
C9 C27 C28 124.0(13) . . ?
F8 C26 C25 111.4(12) . . ?
F7 C26 F8 106.5(13) . . ?
F7 C26 C25 113.4(13) . . ?
F9 C26 F8 106.6(14) . . ?
F9 C26 F7 105.2(11) . . ?
F9 C26 C25 113.2(13) . . ?
O4 C33 C22 128.6(13) . . ?
O4 C33 C34 111.9(12) . . ?
C22 C33 C34 118.5(11) . . ?
C17 C16 H16 121.9 . . ?
C17 C16 C15 116.2(14) . . ?
C15 C16 H16 121.9 . . ?
C8 C24 C23 121.6(12) . . ?
O6 C24 C8 125.3(13) . . ?
O6 C24 C23 113.1(12) . . ?
C3A C35 S1A 109.4(18) . . ?
C3A C35 C36 127.8(17) . . ?
C3 C35 S1 109.4(16) . . ?
C3 C35 C36 131.5(18) . . ?
C36 C35 S1 118.9(12) . . ?
C36 C35 S1A 122.6(13) . . ?
O5 C25 C26 111.4(12) . . ?
O5 C25 C8 128.7(12) . . ?
C8 C25 C26 119.9(12) . . ?
C6 S3A C23 89.0(13) . . ?
S3A C6 H6B 118.1 . . ?
C5 C6 S3A 123.9(15) . . ?
C5 C6 H6B 118.1 . . ?
C5 C6 H6A 123.3 . . ?
C5 C6 C7 113.5(14) . . ?
C7 C6 H6A 123.3 . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C11 123.2(15) . . ?
C11 C12 H12 118.4 . . ?
O1 C36 C35 115.4(13) . . ?
O1 C36 C4 124.2(13) . . ?
C4 C36 C35 120.4(13) . . ?
O3 C32 C22 121.4(11) . . ?
O3 C32 C31 118.5(12) . . ?
C22 C32 C31 120.1(11) . . ?
C16 C15 H15 120.1 . . ?
C30 C15 C16 119.8(14) . . ?
C30 C15 H15 120.1 . . ?
C24 C8 H8 118.5 . . ?
C25 C8 C24 122.9(13) . . ?
C25 C8 H8 118.5 . . ?
F1 C38 F2 107.7(13) . . ?
F1 C38 C37 111.2(12) . . ?
F2 C38 C37 111.0(12) . . ?
F3 C38 F1 107.3(12) . . ?
F3 C38 F2 106.4(12) . . ?
F3 C38 C37 113.0(13) . . ?
F6 C34 F5 107.5(12) . . ?
F6 C34 F4 109.0(12) . . ?
F6 C34 C33 112.1(13) . . ?
F5 C34 F4 105.9(13) . . ?
F5 C34 C33 108.8(11) . . ?
F4 C34 C33 113.2(12) . . ?
C7A C23 C24 129.3(15) . . ?
C7A C23 S3A 111.2(17) . . ?
C24 C23 S3 119.3(9) . . ?
C24 C23 S3A 119.3(13) . . ?
C7 C23 S3 112.0(12) . . ?
C7 C23 C24 128.5(13) . . ?
C14 C13 H13 121.6 . . ?
C28 C13 C14 116.9(13) . . ?
C28 C13 H13 121.6 . . ?
N1 C30 C29 114.9(12) . . ?
C15 C30 N1 124.0(13) . . ?
C15 C30 C29 121.1(13) . . ?
C36 C4 H4 119.1 . . ?
C37 C4 C36 121.9(13) . . ?
C37 C4 H4 119.1 . . ?
S1A C2 H2B 121.2 . . ?
C3 C2 H2A 125.4 . . ?
C1 C2 S1A 117.6(14) . . ?
C1 C2 C3 109.3(16) . . ?
C1 C2 H2B 121.2 . . ?
C1 C2 H2A 125.4 . . ?
S1 C1 H1A 121.0 . . ?
C3A C1 H1B 126.3 . . ?
C2 C1 S1 118.0(13) . . ?
C2 C1 C3A 107.4(18) . . ?
C2 C1 H1A 121.0 . . ?
C2 C1 H1B 126.3 . . ?
O2 C37 C38 110.9(12) . . ?
O2 C37 C4 131.3(14) . . ?
C4 C37 C38 117.8(13) . . ?
C10 C11 C12 120.2(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
S3 C5 H5A 123.1 . . ?
C7A C5 H5B 128.4 . . ?
C6 C5 S3 113.8(13) . . ?
C6 C5 C7A 103.2(18) . . ?
C6 C5 H5A 123.1 . . ?
C6 C5 H5B 128.4 . . ?
C24 O6 Dy1 134.9(9) . . ?
C6 C7 H7 125.7 . . ?
C23 C7 C6 108.6(14) . . ?
C23 C7 H7 125.7 . . ?

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
Dy1 O3 C32 C22 9(2) . . . . ?
Dy1 O3 C32 C31 -171.2(10) . . . . ?
Dy1 N1 C18 C17 173.2(11) . . . . ?
Dy1 N1 C30 C29 9.3(14) . . . . ?
Dy1 N1 C30 C15 -170.3(11) . . . . ?
Dy1 O5 C25 C26 -160.2(9) . . . . ?
Dy1 O5 C25 C8 20(2) . . . . ?
Dy1 O2 C37 C38 162.8(8) . . . . ?
Dy1 O2 C37 C4 -20(2) . . . . ?
Dy1 O1 C36 C35 -167.6(8) . . . . ?
Dy1 O1 C36 C4 11.7(19) . . . . ?
Dy1 O4 C33 C22 -29(2) . . . . ?
Dy1 O4 C33 C34 162.5(9) . . . . ?
Dy1 N2 C29 C14 -158.0(10) . . . . ?
Dy1 N2 C29 C30 20.4(14) . . . . ?
S3 C23 C7 C6 2(2) . . . . ?
S2 C31 C32 O3 10.6(19) . . . . ?
S2 C31 C32 C22 -170.0(11) . . . . ?
C21A C31 C32 O3 12(2) . . . . ?
C21A C31 C32 C22 -169.0(16) . . . . ?
S1 C35 C36 O1 0.5(17) . . . . ?
S1 C35 C36 C4 -178.8(11) . . . . ?
C3A C35 C36 O1 -6(5) . . . . ?
C3A C35 C36 C4 175(5) . . . . ?
F1 C38 C37 O2 63.0(16) . . . . ?
F1 C38 C37 C4 -114.9(14) . . . . ?
F8 C26 C25 O5 50.7(17) . . . . ?
F8 C26 C25 C8 -129.3(14) . . . . ?
F7 C26 C25 O5 170.8(12) . . . . ?
F7 C26 C25 C8 -9(2) . . . . ?
F2 C38 C37 O2 -56.8(15) . . . . ?
F2 C38 C37 C4 125.2(13) . . . . ?
F9 C26 C25 O5 -69.3(16) . . . . ?
F9 C26 C25 C8 110.7(15) . . . . ?
N3 N2 C29 C14 2.8(19) . . . . ?
N3 N2 C29 C30 -178.7(11) . . . . ?
N3 C28 C27 N4 175.9(12) . . . . ?
N3 C28 C27 C9 -1(2) . . . . ?
N3 C28 C13 C14 -2(2) . . . . ?
O5 C25 C8 C24 -5(2) . . . . ?
O1 C36 C4 C37 7(2) . . . . ?
F3 C38 C37 O2 -176.3(12) . . . . ?
F3 C38 C37 C4 5.8(19) . . . . ?
S1A C35 C36 O1 -179.6(14) . . . . ?
S1A C35 C36 C4 1(2) . . . . ?
S1A C2 C1 C3A -3(4) . . . . ?
C3 C35 C36 O1 175(2) . . . . ?
C3 C35 C36 C4 -4(3) . . . . ?
C3 C2 C1 S1 -1(2) . . . . ?
S2A C20 C19 C21A 4(2) . . . . ?
S2A C31 C32 O3 -162.6(16) . . . . ?
S2A C31 C32 C22 17(2) . . . . ?
C21 C20 C19 S2 -1(2) . . . . ?
C21 C31 C32 O3 -165.7(19) . . . . ?
C21 C31 C32 C22 14(3) . . . . ?
O4 C33 C34 F6 61.6(15) . . . . ?
O4 C33 C34 F5 -57.1(16) . . . . ?
O4 C33 C34 F4 -174.6(12) . . . . ?
C17 C16 C15 C30 -2(2) . . . . ?
C20 S2A C31 C21A 2.7(16) . . . . ?
C20 S2A C31 C32 177.9(14) . . . . ?
C20 C21 C31 S2 -1(2) . . . . ?
C20 C21 C31 C32 175.6(17) . . . . ?
N2 N3 C28 C27 178.7(11) . . . . ?
N2 N3 C28 C13 2.0(19) . . . . ?
N2 C29 C14 C13 -2(2) . . . . ?
N2 C29 C30 N1 -19.5(17) . . . . ?
N2 C29 C30 C15 160.1(13) . . . . ?
C29 C14 C13 C28 1.7(19) . . . . ?
N4 C12 C11 C10 -3(3) . . . . ?
C14 C29 C30 N1 158.9(12) . . . . ?
C14 C29 C30 C15 -21(2) . . . . ?
C19 S2 C31 C21 0.3(14) . . . . ?
C19 S2 C31 C32 -176.9(13) . . . . ?
C19 C21A C31 S2A -0.9(17) . . . . ?
C19 C21A C31 C32 -175.6(17) . . . . ?
C28 N3 N2 Dy1 158.9(9) . . . . ?
C28 N3 N2 C29 -2.5(17) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C22 C33 C34 F6 -108.2(14) . . . . ?
C22 C33 C34 F5 133.0(13) . . . . ?
C22 C33 C34 F4 15.6(19) . . . . ?
C18 N1 C30 C29 -179.7(12) . . . . ?
C18 N1 C30 C15 0.7(19) . . . . ?
C18 C17 C16 C15 5(2) . . . . ?
C10 C9 C27 N4 3(2) . . . . ?
C10 C9 C27 C28 179.2(13) . . . . ?
C31 S2 C19 C20 0.4(13) . . . . ?
C31 C21A C19 C20 -1.9(16) . . . . ?
C31 S2A C20 C19 -4(2) . . . . ?
C31 C21 C20 C19 1(3) . . . . ?
C27 N4 C12 C11 3(2) . . . . ?
C27 C28 C13 C14 -178.2(12) . . . . ?
C27 C9 C10 C11 -3(2) . . . . ?
C26 C25 C8 C24 175.1(13) . . . . ?
C33 C22 C32 O3 8(2) . . . . ?
C33 C22 C32 C31 -171.3(14) . . . . ?
C16 C17 C18 N1 -5(2) . . . . ?
C16 C15 C30 N1 0(2) . . . . ?
C16 C15 C30 C29 179.9(12) . . . . ?
C24 C23 C7 C6 176.2(15) . . . . ?
C35 S1 C1 C2 0.0(14) . . . . ?
C35 C3A C1 C2 10(7) . . . . ?
C35 S1A C2 C1 -3.7(19) . . . . ?
C35 C3 C2 C1 2(3) . . . . ?
C35 C36 C4 C37 -173.3(13) . . . . ?
S3A C6 C5 C7A 2(3) . . . . ?
C6 S3A C23 C7A -0.1(16) . . . . ?
C6 S3A C23 C24 175.5(15) . . . . ?
C12 N4 C27 C28 -179.1(13) . . . . ?
C12 N4 C27 C9 -3(2) . . . . ?
C36 C4 C37 O2 -3(2) . . . . ?
C36 C4 C37 C38 174.8(12) . . . . ?
C32 C22 C33 O4 3(2) . . . . ?
C32 C22 C33 C34 170.5(13) . . . . ?
C8 C24 C23 S3 168.1(11) . . . . ?
C8 C24 C23 C7A 166(3) . . . . ?
C8 C24 C23 S3A -9(2) . . . . ?
C8 C24 C23 C7 -5(3) . . . . ?
C8 C24 O6 Dy1 -18(2) . . . . ?
C23 S3 C5 C6 -3.5(14) . . . . ?
C23 C7A C5 C6 -2(3) . . . . ?
C23 C24 C8 C25 -177.0(14) . . . . ?
C23 C24 O6 Dy1 161.9(10) . . . . ?
C23 S3A C6 C5 -1.3(17) . . . . ?
C13 C28 C27 N4 -7.2(19) . . . . ?
C13 C28 C27 C9 176.4(13) . . . . ?
C30 N1 C18 C17 2(2) . . . . ?
C30 C29 C14 C13 179.2(12) . . . . ?
C2 S1A C35 C3A 9(5) . . . . ?
C2 S1A C35 C36 -176.2(13) . . . . ?
C2 C3 C35 S1 -2(3) . . . . ?
C2 C3 C35 C36 -177.6(16) . . . . ?
C1 S1 C35 C3 1.4(19) . . . . ?
C1 S1 C35 C36 177.3(12) . . . . ?
C1 C3A C35 S1A -12(7) . . . . ?
C1 C3A C35 C36 173(3) . . . . ?
C5 S3 C23 C24 -174.0(13) . . . . ?
C5 S3 C23 C7 0.4(15) . . . . ?
C5 C7A C23 C24 -174(2) . . . . ?
C5 C7A C23 S3A 1(3) . . . . ?
C5 C6 C7 C23 -5(2) . . . . ?
O6 C24 C8 C25 3(2) . . . . ?
O6 C24 C23 S3 -11.9(18) . . . . ?
O6 C24 C23 C7A -14(3) . . . . ?
O6 C24 C23 S3A 171.1(17) . . . . ?
O6 C24 C23 C7 174.8(17) . . . . ?
C7 C6 C5 S3 6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hst110
_database_code_depnum_ccdc_archive 'CCDC 1535871'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 F9 N4 Nd O6 S3'
_chemical_formula_sum            'C38 H22 F9 N4 Nd O6 S3'
_chemical_formula_weight         1042.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c38 h29 o6 f9 n2 nd1 s3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.4079(7)
_cell_length_b                   12.7965(5)
_cell_length_c                   19.1081(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.492(4)
_cell_angle_gamma                90
_cell_volume                     4252.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7040
_cell_measurement_theta_min      3.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39898
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -62.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -63.0000  -92.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   46.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   57.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -36.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -65.00  -28.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   38.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   78.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   -7.00   94.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   65.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -99.0000   90.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0211959000
_diffrn_orient_matrix_UB_12      -0.0278583000
_diffrn_orient_matrix_UB_13      -0.0247584000
_diffrn_orient_matrix_UB_21      0.0337392000
_diffrn_orient_matrix_UB_22      0.0276693000
_diffrn_orient_matrix_UB_23      0.0110163000
_diffrn_orient_matrix_UB_31      0.0086407000
_diffrn_orient_matrix_UB_32      -0.0391074000
_diffrn_orient_matrix_UB_33      0.0254519000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8386
_reflns_number_total             9743
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+10.3835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S2-C19
 1.68 with sigma of 0.02
 C21-C31
 1.46 with sigma of 0.02
 C20-C19
 1.46 with sigma of 0.02
 C21A-C31
 1.46 with sigma of 0.02
 C21A-C19
 1.46 with sigma of 0.02
 C7A-C23
 1.46 with sigma of 0.02
 C7A-C5
 1.46 with sigma of 0.02
 C23-C7
 1.46 with sigma of 0.02
 C7-C6
 1.46 with sigma of 0.02
 C35-C3A
 1.46 with sigma of 0.02
 C3A-C1
 1.46 with sigma of 0.02
 C3-C2
 1.46 with sigma of 0.02
 C35-S1A
 1.68 with sigma of 0.02
 S1A-C2
 1.68 with sigma of 0.02
 C1-S1
 1.68 with sigma of 0.02
 S1-C35
 1.68 with sigma of 0.02
 S3A-C23
 1.68 with sigma of 0.02
 C5-S3
 1.68 with sigma of 0.02
 C23-S3
 1.68 with sigma of 0.02
 S2A-C20
 1.68 with sigma of 0.005
 S3A-C6
 1.68 with sigma of 0.005
3. Restrained planarity
 C21A, C31, S2A, C20, C19
 with sigma of 0.1
 C7A, C23, S3A, C6, C5
 with sigma of 0.1
 C3A, C1, C2, S1A, C35
 with sigma of 0.1
 C23, C7A, C5, C6, S3A
 with sigma of 0.1
 C23, S3, C7, C6, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C21) = Uanis(S2A) = Uanis(C20) = Uanis(C19) = Uanis(S2) =
Uanis(C21A)
Uanis(C23) = Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7A) = Uanis(C7) =
Uanis(S3A)
Uanis(C35) = Uanis(C3A) = Uanis(S1) = Uanis(C1) = Uanis(C2) = Uanis(C3) =
Uanis(S1A)
5. Others
 Sof(S1A)=Sof(H1B)=Sof(H2B)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(S1)=Sof(H1A)=Sof(H2A)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(H19)=Sof(H20)=Sof(S2A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(S2)=Sof(C21)=Sof(H21)=Sof(H19A)=Sof(H20A)=FVAR(2)
 Sof(H5B)=Sof(H6B)=Sof(C7A)=Sof(H7A)=Sof(S3A)=1-FVAR(3)
 Sof(S3)=Sof(C7)=Sof(H7)=Sof(H5A)=Sof(H6A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C10(H10), C18(H18), C22(H22), C5(H5A), C5(H5B), C19(H19A),
 C19(H19), C17(H17), C4(H4), C1(H1A), C1(H1B), C11(H11), C14(H14), C16(H16),
 C6(H6A), C6(H6B), C9(H9), C8(H8), C2(H2B), C2(H2A), C20(H20A), C20(H20),
 C12(H12), C15(H15), C13(H13), C3(H3), C3A(H3A), C21A(H21A), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.22952(2) 0.84046(2) 0.51861(2) 0.01337(5) Uani 1 1 d . . . . .
S2 S 0.46808(7) 0.69923(10) 0.40522(6) 0.0239(2) Uani 0.810(3) 1 d D . P A 3
S3 S 0.51488(6) 0.81856(8) 0.58584(6) 0.0259(2) Uani 0.844(3) 1 d D . P B 5
S1 S 0.03018(8) 0.59459(10) 0.40279(7) 0.0232(2) Uani 0.684(3) 1 d D . P C 1
O1 O 0.26359(12) 0.69674(16) 0.59234(11) 0.0193(4) Uani 1 1 d . . . . .
F6 F 0.14013(12) 0.97071(16) 0.26873(10) 0.0364(5) Uani 1 1 d . . . . .
O2 O 0.15351(11) 0.68781(16) 0.48318(11) 0.0192(4) Uani 1 1 d . . . . .
F3 F 0.29742(11) 0.43626(14) 0.63975(11) 0.0329(5) Uani 1 1 d . . . . .
F7 F 0.24341(11) 1.22610(15) 0.46860(11) 0.0318(5) Uani 1 1 d . . . . .
F4 F 0.14206(12) 0.81603(17) 0.22457(10) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.35905(11) 0.88268(16) 0.55646(11) 0.0187(4) Uani 1 1 d . . . . .
F5 F 0.06414(11) 0.85340(18) 0.30526(11) 0.0383(5) Uani 1 1 d . . . . .
F9 F 0.33613(11) 1.27105(14) 0.53983(12) 0.0338(5) Uani 1 1 d . . . . .
O3 O 0.18132(12) 0.87892(16) 0.40137(10) 0.0186(4) Uani 1 1 d . . . . .
S1A S 0.10166(16) 0.3916(2) 0.44972(15) 0.0232(2) Uani 0.316(3) 1 d D . P C 2
F1 F 0.30907(17) 0.57330(19) 0.70195(11) 0.0580(8) Uani 1 1 d . . . . .
F2 F 0.38292(12) 0.5488(2) 0.61744(15) 0.0574(8) Uani 1 1 d . . . . .
F8 F 0.22610(13) 1.22972(16) 0.57884(12) 0.0393(5) Uani 1 1 d . . . . .
O4 O 0.31469(12) 0.76403(17) 0.43721(11) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.08189(13) 0.87373(19) 0.53990(13) 0.0160(5) Uani 1 1 d . . . . .
O5 O 0.24540(11) 1.02789(16) 0.51768(11) 0.0197(4) Uani 1 1 d . . . . .
C33 C 0.19556(16) 0.8392(2) 0.34220(15) 0.0167(6) Uani 1 1 d . . . . .
C7 C 0.5419(3) 1.0125(4) 0.6166(3) 0.0259(2) Uani 0.844(3) 1 d D . P B 5
H7 H 0.5371 1.0846 0.6208 0.031 Uiso 0.844(3) 1 calc R . P B 5
N2 N 0.18817(13) 0.91227(18) 0.64149(13) 0.0162(5) Uani 1 1 d . . . . .
C21 C 0.4210(3) 0.7187(4) 0.2751(3) 0.0239(2) Uani 0.810(3) 1 d D . P A 3
H21 H 0.3908 0.7305 0.2346 0.029 Uiso 0.810(3) 1 calc R . P A 3
C10 C 0.42869(19) 1.0620(3) 0.81449(18) 0.0263(7) Uani 1 1 d . . . . .
H10 H 0.4766 1.0793 0.7982 0.032 Uiso 1 1 calc R . . . .
C25 C 0.29980(17) 1.0891(2) 0.53767(15) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.28495(15) 1.0126(2) 0.86412(13) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.05543(16) 0.9022(2) 0.60258(15) 0.0159(6) Uani 1 1 d . . . . .
C18 C 0.02999(17) 0.8553(2) 0.48728(16) 0.0182(6) Uani 1 1 d . . . . .
H18 H 0.0476 0.8346 0.4442 0.022 Uiso 1 1 calc R . . . .
N3 N 0.24667(14) 0.93827(19) 0.68629(12) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.25715(16) 0.7808(2) 0.32337(15) 0.0182(6) Uani 1 1 d . . . . .
H22 H 0.2588 0.7565 0.2776 0.022 Uiso 1 1 calc R . . . .
C23 C 0.48053(18) 0.9426(3) 0.59177(17) 0.0259(2) Uani 1 1 d D . . . .
C5 C 0.60254(18) 0.8540(3) 0.61714(17) 0.0259(2) Uani 1 1 d D . . . .
H5A H 0.6430 0.8068 0.6228 0.031 Uiso 0.844(3) 1 calc R . P B 5
H5B H 0.6389 0.8013 0.6238 0.031 Uiso 0.156(3) 1 calc R . P B 6
C26 C 0.27713(18) 1.2042(2) 0.53124(17) 0.0238(7) Uani 1 1 d . . . . .
C19 C 0.52895(18) 0.6809(2) 0.34200(17) 0.0239(2) Uani 1 1 d D . . . .
H19A H 0.5801 0.6631 0.3516 0.029 Uiso 0.810(3) 1 calc R . P A 3
H19 H 0.5799 0.6672 0.3557 0.029 Uiso 0.190(3) 1 calc R . P A 2
C17 C -0.04851(17) 0.8654(2) 0.49416(16) 0.0192(6) Uani 1 1 d . . . . .
H17 H -0.0826 0.8528 0.4563 0.023 Uiso 1 1 calc R . . . .
C4 C 0.20682(16) 0.5421(2) 0.54322(15) 0.0171(6) Uani 1 1 d . . . . .
H4 H 0.2074 0.4695 0.5461 0.021 Uiso 1 1 calc R . . . .
C28 C 0.23141(17) 0.9773(2) 0.74894(15) 0.0175(6) Uani 1 1 d . . . . .
C31 C 0.39320(18) 0.7239(2) 0.34546(17) 0.0239(2) Uani 1 1 d D . . . .
C1 C -0.01165(17) 0.4808(2) 0.37821(16) 0.0232(2) Uani 1 1 d D . . . .
H1A H -0.0565 0.4794 0.3500 0.028 Uiso 0.684(3) 1 calc R . P C 1
H1B H -0.0535 0.4869 0.3465 0.028 Uiso 0.316(3) 1 calc R . P C 2
C29 C 0.11524(16) 0.9266(2) 0.65849(15) 0.0162(6) Uani 1 1 d . . . . .
C11 C 0.41594(19) 1.0644(2) 0.88503(17) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.4553 1.0823 0.9172 0.031 Uiso 1 1 calc R . . . .
C14 C 0.09711(18) 0.9650(3) 0.72416(16) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.0462 0.9734 0.7360 0.030 Uiso 1 1 calc R . . . .
C16 C -0.07535(17) 0.8948(2) 0.55847(17) 0.0218(6) Uani 1 1 d . . . . .
H16 H -0.1277 0.9029 0.5645 0.026 Uiso 1 1 calc R . . . .
C6 C 0.60990(17) 0.9552(3) 0.63336(17) 0.0259(2) Uani 1 1 d D . . . .
H6A H 0.6545 0.9846 0.6534 0.031 Uiso 0.844(3) 1 calc R . P B 5
H6B H 0.6578 0.9816 0.6478 0.031 Uiso 0.156(3) 1 calc R . P B 6
C9 C 0.36876(18) 1.0332(3) 0.76812(17) 0.0234(6) Uani 1 1 d . . . . .
H9 H 0.3756 1.0302 0.7202 0.028 Uiso 1 1 calc R . . . .
C8 C 0.37289(17) 1.0661(2) 0.56304(15) 0.0189(6) Uani 1 1 d . . . . .
H8 H 0.4058 1.1206 0.5762 0.023 Uiso 1 1 calc R . . . .
C32 C 0.31916(16) 0.7561(2) 0.37213(15) 0.0171(6) Uani 1 1 d . . . . .
C27 C 0.29807(17) 1.0089(2) 0.79549(15) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.02256(17) 0.3919(3) 0.40116(16) 0.0232(2) Uani 1 1 d D . . . .
H2B H 0.0001 0.3283 0.3887 0.028 Uiso 0.316(3) 1 calc R . P C 2
H2A H 0.0082 0.3242 0.3886 0.028 Uiso 0.684(3) 1 calc R . P C 1
C36 C 0.15492(16) 0.5912(2) 0.49360(15) 0.0161(6) Uani 1 1 d . . . . .
C20 C 0.50042(17) 0.6933(2) 0.27621(17) 0.0239(2) Uani 1 1 d D . . . .
H20A H 0.5289 0.6861 0.2365 0.029 Uiso 0.810(3) 1 calc R . P A 3
H20 H 0.5313 0.6801 0.2387 0.029 Uiso 0.190(3) 1 calc R . P A 2
C38 C 0.31095(18) 0.5388(2) 0.63680(16) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.34390(19) 1.0397(3) 0.90721(17) 0.0257(7) Uani 1 1 d . . . . .
H12 H 0.3359 1.0422 0.9550 0.031 Uiso 1 1 calc R . . . .
C24 C 0.39987(16) 0.9615(2) 0.56989(14) 0.0168(6) Uani 1 1 d . . . . .
C34 C 0.13562(18) 0.8683(3) 0.28473(16) 0.0247(7) Uani 1 1 d . . . . .
C37 C 0.25607(16) 0.5988(2) 0.58698(15) 0.0158(5) Uani 1 1 d . . . . .
C15 C -0.02265(17) 0.9118(2) 0.61347(16) 0.0209(6) Uani 1 1 d . . . . .
H15 H -0.0393 0.9297 0.6575 0.025 Uiso 1 1 calc R . . . .
C35 C 0.09796(17) 0.5272(3) 0.45325(16) 0.0232(2) Uani 1 1 d D . . . .
C13 C 0.15646(18) 0.9899(3) 0.77059(16) 0.0247(7) Uani 1 1 d . . . . .
H13 H 0.1471 1.0145 0.8152 0.030 Uiso 1 1 calc R . . . .
C3 C 0.0863(3) 0.4214(5) 0.4494(3) 0.0232(2) Uani 0.684(3) 1 d D . P C 1
H3 H 0.1160 0.3732 0.4749 0.028 Uiso 0.684(3) 1 calc R . P C 1
S2A S 0.4128(3) 0.7308(4) 0.2618(3) 0.0239(2) Uani 0.190(3) 1 d D . P A 2
C3A C 0.0307(7) 0.5653(10) 0.4135(7) 0.0232(2) Uani 0.316(3) 1 d D . P C 2
H3A H 0.0164 0.6352 0.4108 0.028 Uiso 0.316(3) 1 calc R . P C 2
C21A C 0.4619(9) 0.6937(15) 0.3901(10) 0.0239(2) Uani 0.190(3) 1 d D . P A 2
H21A H 0.4636 0.6844 0.4384 0.029 Uiso 0.190(3) 1 calc R . P A 2
C7A C 0.5227(10) 0.8446(15) 0.5859(8) 0.0259(2) Uani 0.156(3) 1 d D . P B 6
H7A H 0.5024 0.7841 0.5654 0.031 Uiso 0.156(3) 1 calc R . P B 6
S3A S 0.5356(3) 1.0325(5) 0.6280(3) 0.0259(2) Uani 0.156(3) 1 d D . P B 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.376(2) . ?
Nd1 O2 2.439(2) . ?
Nd1 O6 2.3995(19) . ?
Nd1 O3 2.409(2) . ?
Nd1 O4 2.403(2) . ?
Nd1 N1 2.654(2) . ?
Nd1 O5 2.414(2) . ?
Nd1 N2 2.650(2) . ?
S2 C19 1.658(3) . ?
S2 C31 1.724(3) . ?
S3 C23 1.702(3) . ?
S3 C5 1.677(3) . ?
S1 C1 1.686(3) . ?
S1 C35 1.722(3) . ?
O1 C37 1.264(3) . ?
F6 C34 1.349(4) . ?
O2 C36 1.252(4) . ?
F3 C38 1.335(4) . ?
F7 C26 1.339(4) . ?
F4 C34 1.339(4) . ?
O6 C24 1.254(3) . ?
F5 C34 1.334(4) . ?
F9 C26 1.341(4) . ?
O3 C33 1.274(3) . ?
S1A C2 1.627(4) . ?
S1A C35 1.738(4) . ?
F1 C38 1.323(4) . ?
F2 C38 1.328(4) . ?
F8 C26 1.339(4) . ?
O4 C32 1.253(3) . ?
N1 C30 1.352(4) . ?
N1 C18 1.343(4) . ?
O5 C25 1.275(3) . ?
C33 C22 1.368(4) . ?
C33 C34 1.528(4) . ?
C7 H7 0.9300 . ?
C7 C23 1.456(6) . ?
C7 C6 1.418(5) . ?
N2 N3 1.343(3) . ?
N2 C29 1.337(4) . ?
C21 H21 0.9300 . ?
C21 C31 1.450(6) . ?
C21 C20 1.419(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C10 C9 1.389(4) . ?
C25 C26 1.529(4) . ?
C25 C8 1.374(4) . ?
N4 C27 1.342(4) . ?
N4 C12 1.334(4) . ?
C30 C29 1.492(4) . ?
C30 C15 1.389(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(4) . ?
N3 C28 1.335(4) . ?
C22 H22 0.9300 . ?
C22 C32 1.430(4) . ?
C23 C24 1.467(4) . ?
C23 C7A 1.460(17) . ?
C23 S3A 1.631(7) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.336(5) . ?
C5 C7A 1.494(18) . ?
C19 H19A 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.341(4) . ?
C19 C21A 1.525(17) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C36 1.427(4) . ?
C4 C37 1.378(4) . ?
C28 C27 1.487(4) . ?
C28 C13 1.395(4) . ?
C31 C32 1.466(4) . ?
C31 S2A 1.652(6) . ?
C31 C21A 1.489(17) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.348(5) . ?
C1 C3A 1.457(12) . ?
C29 C14 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(4) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C6 S3A 1.629(4) . ?
C9 H9 0.9300 . ?
C9 C27 1.393(4) . ?
C8 H8 0.9300 . ?
C8 C24 1.423(4) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.460(6) . ?
C36 C35 1.477(4) . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C20 S2A 1.611(4) . ?
C38 C37 1.526(4) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C35 C3 1.371(7) . ?
C35 C3A 1.452(12) . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C3A H3A 0.9300 . ?
C21A H21A 0.9300 . ?
C7A H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 70.31(7) . . ?
O1 Nd1 O6 77.79(7) . . ?
O1 Nd1 O3 141.03(7) . . ?
O1 Nd1 O4 85.62(7) . . ?
O1 Nd1 N1 104.58(7) . . ?
O1 Nd1 O5 138.38(7) . . ?
O1 Nd1 N2 79.25(7) . . ?
O2 Nd1 N1 69.74(7) . . ?
O2 Nd1 N2 111.02(7) . . ?
O6 Nd1 O2 139.06(7) . . ?
O6 Nd1 O3 121.27(7) . . ?
O6 Nd1 O4 71.85(7) . . ?
O6 Nd1 N1 145.22(7) . . ?
O6 Nd1 O5 70.86(7) . . ?
O6 Nd1 N2 86.72(7) . . ?
O3 Nd1 O2 75.08(7) . . ?
O3 Nd1 N1 79.01(7) . . ?
O3 Nd1 O5 79.95(7) . . ?
O3 Nd1 N2 131.01(7) . . ?
O4 Nd1 O2 80.61(7) . . ?
O4 Nd1 O3 71.39(7) . . ?
O4 Nd1 N1 142.50(7) . . ?
O4 Nd1 O5 108.99(7) . . ?
O4 Nd1 N2 156.01(7) . . ?
O5 Nd1 O2 148.71(7) . . ?
O5 Nd1 N1 87.35(7) . . ?
O5 Nd1 N2 72.40(7) . . ?
N2 Nd1 N1 60.42(7) . . ?
C19 S2 C31 91.84(16) . . ?
C5 S3 C23 92.34(16) . . ?
C1 S1 C35 90.03(16) . . ?
C37 O1 Nd1 134.21(18) . . ?
C36 O2 Nd1 137.73(18) . . ?
C24 O6 Nd1 139.42(19) . . ?
C33 O3 Nd1 132.10(18) . . ?
C2 S1A C35 89.3(2) . . ?
C32 O4 Nd1 137.89(19) . . ?
C30 N1 Nd1 123.27(18) . . ?
C18 N1 Nd1 118.78(19) . . ?
C18 N1 C30 117.8(2) . . ?
C25 O5 Nd1 133.80(18) . . ?
O3 C33 C22 129.5(3) . . ?
O3 C33 C34 112.8(2) . . ?
C22 C33 C34 117.6(3) . . ?
C23 C7 H7 124.8 . . ?
C6 C7 H7 124.8 . . ?
C6 C7 C23 110.4(4) . . ?
N3 N2 Nd1 115.01(17) . . ?
C29 N2 Nd1 124.08(18) . . ?
C29 N2 N3 120.9(2) . . ?
C31 C21 H21 124.4 . . ?
C20 C21 H21 124.4 . . ?
C20 C21 C31 111.2(4) . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
O5 C25 C26 112.5(2) . . ?
O5 C25 C8 129.7(3) . . ?
C8 C25 C26 117.8(3) . . ?
C12 N4 C27 117.0(3) . . ?
N1 C30 C29 115.9(2) . . ?
N1 C30 C15 122.0(3) . . ?
C15 C30 C29 122.1(3) . . ?
N1 C18 H18 118.4 . . ?
N1 C18 C17 123.2(3) . . ?
C17 C18 H18 118.4 . . ?
C28 N3 N2 119.3(2) . . ?
C33 C22 H22 119.1 . . ?
C33 C22 C32 121.8(3) . . ?
C32 C22 H22 119.1 . . ?
C7 C23 S3 109.9(3) . . ?
C7 C23 C24 132.1(3) . . ?
C24 C23 S3 118.0(2) . . ?
C24 C23 S3A 122.8(3) . . ?
C7A C23 C24 126.7(8) . . ?
C7A C23 S3A 110.5(8) . . ?
S3 C5 H5A 122.5 . . ?
C6 C5 S3 114.9(2) . . ?
C6 C5 H5A 122.5 . . ?
C6 C5 H5B 127.8 . . ?
C6 C5 C7A 104.4(8) . . ?
C7A C5 H5B 127.8 . . ?
F7 C26 F9 106.2(3) . . ?
F7 C26 C25 112.0(3) . . ?
F9 C26 C25 114.3(3) . . ?
F8 C26 F7 106.2(3) . . ?
F8 C26 F9 106.8(3) . . ?
F8 C26 C25 110.9(3) . . ?
S2 C19 H19A 121.8 . . ?
C20 C19 S2 116.4(2) . . ?
C20 C19 H19A 121.8 . . ?
C20 C19 H19 126.6 . . ?
C20 C19 C21A 106.9(7) . . ?
C21A C19 H19 126.6 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C36 C4 H4 119.0 . . ?
C37 C4 H4 119.0 . . ?
C37 C4 C36 122.0(3) . . ?
N3 C28 C27 117.2(3) . . ?
N3 C28 C13 122.3(3) . . ?
C13 C28 C27 120.4(3) . . ?
C21 C31 S2 109.4(3) . . ?
C21 C31 C32 132.1(3) . . ?
C32 C31 S2 118.2(2) . . ?
C32 C31 S2A 122.9(3) . . ?
C32 C31 C21A 124.8(8) . . ?
C21A C31 S2A 111.9(8) . . ?
S1 C1 H1A 121.3 . . ?
C2 C1 S1 117.3(2) . . ?
C2 C1 H1A 121.3 . . ?
C2 C1 H1B 127.2 . . ?
C2 C1 C3A 105.5(6) . . ?
C3A C1 H1B 127.2 . . ?
N2 C29 C30 116.0(2) . . ?
N2 C29 C14 121.4(3) . . ?
C14 C29 C30 122.6(3) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C29 C14 H14 121.0 . . ?
C13 C14 C29 118.1(3) . . ?
C13 C14 H14 121.0 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 H16 120.7 . . ?
C7 C6 H6A 123.9 . . ?
C5 C6 C7 112.2(3) . . ?
C5 C6 H6A 123.9 . . ?
C5 C6 H6B 119.8 . . ?
C5 C6 S3A 120.4(3) . . ?
S3A C6 H6B 119.8 . . ?
C10 C9 H9 121.0 . . ?
C10 C9 C27 118.1(3) . . ?
C27 C9 H9 121.0 . . ?
C25 C8 H8 119.0 . . ?
C25 C8 C24 122.1(3) . . ?
C24 C8 H8 119.0 . . ?
O4 C32 C22 123.4(3) . . ?
O4 C32 C31 117.5(3) . . ?
C22 C32 C31 119.1(3) . . ?
N4 C27 C28 115.6(3) . . ?
N4 C27 C9 123.4(3) . . ?
C9 C27 C28 121.0(3) . . ?
S1A C2 H2B 118.7 . . ?
C1 C2 S1A 122.6(3) . . ?
C1 C2 H2B 118.7 . . ?
C1 C2 H2A 126.3 . . ?
C1 C2 C3 107.4(4) . . ?
C3 C2 H2A 126.3 . . ?
O2 C36 C4 123.2(3) . . ?
O2 C36 C35 117.1(3) . . ?
C4 C36 C35 119.6(3) . . ?
C21 C20 H20A 124.4 . . ?
C19 C20 C21 111.2(3) . . ?
C19 C20 H20A 124.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 S2A 120.3(3) . . ?
S2A C20 H20 119.8 . . ?
F3 C38 C37 114.4(2) . . ?
F1 C38 F3 106.1(3) . . ?
F1 C38 F2 107.0(3) . . ?
F1 C38 C37 112.3(3) . . ?
F2 C38 F3 106.1(3) . . ?
F2 C38 C37 110.5(3) . . ?
N4 C12 C11 123.8(3) . . ?
N4 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
O6 C24 C23 116.9(3) . . ?
O6 C24 C8 123.8(3) . . ?
C8 C24 C23 119.3(3) . . ?
F6 C34 C33 110.8(3) . . ?
F4 C34 F6 106.4(3) . . ?
F4 C34 C33 114.6(3) . . ?
F5 C34 F6 105.6(3) . . ?
F5 C34 F4 107.2(3) . . ?
F5 C34 C33 111.7(3) . . ?
O1 C37 C4 129.1(3) . . ?
O1 C37 C38 112.8(2) . . ?
C4 C37 C38 118.0(3) . . ?
C30 C15 H15 120.2 . . ?
C16 C15 C30 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C36 C35 S1 116.3(2) . . ?
C36 C35 S1A 123.3(2) . . ?
C3 C35 S1 111.6(3) . . ?
C3 C35 C36 132.1(3) . . ?
C3A C35 S1A 110.2(5) . . ?
C3A C35 C36 126.5(6) . . ?
C28 C13 H13 121.0 . . ?
C14 C13 C28 118.0(3) . . ?
C14 C13 H13 121.0 . . ?
C2 C3 H3 123.3 . . ?
C35 C3 C2 113.3(5) . . ?
C35 C3 H3 123.3 . . ?
C20 S2A C31 93.0(3) . . ?
C1 C3A H3A 124.0 . . ?
C35 C3A C1 111.9(9) . . ?
C35 C3A H3A 124.0 . . ?
C19 C21A H21A 126.3 . . ?
C31 C21A C19 107.4(12) . . ?
C31 C21A H21A 126.3 . . ?
C23 C7A C5 111.2(13) . . ?
C23 C7A H7A 124.4 . . ?
C5 C7A H7A 124.4 . . ?
C6 S3A C23 92.8(3) . . ?

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 O1 C37 C4 -19.3(5) . . . . ?
Nd1 O1 C37 C38 160.2(2) . . . . ?
Nd1 O2 C36 C4 7.8(5) . . . . ?
Nd1 O2 C36 C35 -174.0(2) . . . . ?
Nd1 O6 C24 C23 -179.5(2) . . . . ?
Nd1 O6 C24 C8 -1.4(5) . . . . ?
Nd1 O3 C33 C22 -19.6(5) . . . . ?
Nd1 O3 C33 C34 164.2(2) . . . . ?
Nd1 O4 C32 C22 -12.6(5) . . . . ?
Nd1 O4 C32 C31 164.7(2) . . . . ?
Nd1 N1 C30 C29 7.0(3) . . . . ?
Nd1 N1 C30 C15 -175.3(2) . . . . ?
Nd1 N1 C18 C17 176.8(2) . . . . ?
Nd1 O5 C25 C26 -174.61(19) . . . . ?
Nd1 O5 C25 C8 5.4(5) . . . . ?
Nd1 N2 N3 C28 178.6(2) . . . . ?
Nd1 N2 C29 C30 -1.6(3) . . . . ?
Nd1 N2 C29 C14 -179.8(2) . . . . ?
S2 C19 C20 C21 -0.9(4) . . . . ?
S2 C31 C32 O4 0.2(4) . . . . ?
S2 C31 C32 C22 177.6(2) . . . . ?
S3 C23 C24 O6 8.6(4) . . . . ?
S3 C23 C24 C8 -169.6(2) . . . . ?
S3 C5 C6 C7 -3.4(4) . . . . ?
S1 C1 C2 C3 5.6(4) . . . . ?
S1 C35 C3 C2 3.0(5) . . . . ?
O2 C36 C35 S1 -6.1(4) . . . . ?
O2 C36 C35 S1A 168.8(3) . . . . ?
O2 C36 C35 C3 176.3(4) . . . . ?
O2 C36 C35 C3A -13.4(8) . . . . ?
F3 C38 C37 O1 171.0(3) . . . . ?
F3 C38 C37 C4 -9.4(4) . . . . ?
O3 C33 C22 C32 -0.8(5) . . . . ?
O3 C33 C34 F6 69.0(3) . . . . ?
O3 C33 C34 F4 -170.6(3) . . . . ?
O3 C33 C34 F5 -48.5(4) . . . . ?
S1A C35 C3A C1 -3.8(10) . . . . ?
F1 C38 C37 O1 50.1(4) . . . . ?
F1 C38 C37 C4 -130.3(3) . . . . ?
F2 C38 C37 O1 -69.3(3) . . . . ?
F2 C38 C37 C4 110.3(3) . . . . ?
N1 C30 C29 N2 -3.4(4) . . . . ?
N1 C30 C29 C14 174.8(3) . . . . ?
N1 C30 C15 C16 -1.8(4) . . . . ?
N1 C18 C17 C16 -0.8(4) . . . . ?
O5 C25 C26 F7 -48.0(4) . . . . ?
O5 C25 C26 F9 -168.8(3) . . . . ?
O5 C25 C26 F8 70.4(3) . . . . ?
O5 C25 C8 C24 1.0(5) . . . . ?
C33 C22 C32 O4 16.8(5) . . . . ?
C33 C22 C32 C31 -160.5(3) . . . . ?
C7 C23 C24 O6 -174.2(4) . . . . ?
C7 C23 C24 C8 7.6(6) . . . . ?
N2 N3 C28 C27 -177.6(2) . . . . ?
N2 N3 C28 C13 1.6(4) . . . . ?
N2 C29 C14 C13 1.4(5) . . . . ?
C21 C31 C32 O4 -171.7(4) . . . . ?
C21 C31 C32 C22 5.7(6) . . . . ?
C10 C11 C12 N4 0.5(5) . . . . ?
C10 C9 C27 N4 0.4(5) . . . . ?
C10 C9 C27 C28 -179.9(3) . . . . ?
C25 C8 C24 O6 -3.1(5) . . . . ?
C25 C8 C24 C23 174.9(3) . . . . ?
C30 N1 C18 C17 0.9(4) . . . . ?
C30 C29 C14 C13 -176.8(3) . . . . ?
C18 N1 C30 C29 -177.3(2) . . . . ?
C18 N1 C30 C15 0.4(4) . . . . ?
C18 C17 C16 C15 -0.6(4) . . . . ?
N3 N2 C29 C30 175.7(2) . . . . ?
N3 N2 C29 C14 -2.6(4) . . . . ?
N3 C28 C27 N4 -157.5(3) . . . . ?
N3 C28 C27 C9 22.7(4) . . . . ?
N3 C28 C13 C14 -2.7(5) . . . . ?
C22 C33 C34 F6 -107.8(3) . . . . ?
C22 C33 C34 F4 12.6(4) . . . . ?
C22 C33 C34 F5 134.8(3) . . . . ?
C23 S3 C5 C6 0.6(3) . . . . ?
C23 C7 C6 C5 5.0(5) . . . . ?
C5 S3 C23 C7 2.3(3) . . . . ?
C5 S3 C23 C24 -179.9(3) . . . . ?
C5 C6 S3A C23 -7.1(5) . . . . ?
C26 C25 C8 C24 -178.9(3) . . . . ?
C19 S2 C31 C21 -1.3(3) . . . . ?
C19 S2 C31 C32 -175.0(3) . . . . ?
C19 C20 S2A C31 -6.5(5) . . . . ?
C17 C16 C15 C30 1.9(5) . . . . ?
C4 C36 C35 S1 172.2(2) . . . . ?
C4 C36 C35 S1A -12.9(4) . . . . ?
C4 C36 C35 C3 -5.4(6) . . . . ?
C4 C36 C35 C3A 164.9(7) . . . . ?
C31 S2 C19 C20 1.3(3) . . . . ?
C31 C21 C20 C19 -0.1(5) . . . . ?
C1 S1 C35 C36 -178.0(3) . . . . ?
C1 S1 C35 C3 0.1(3) . . . . ?
C1 C2 C3 C35 -5.4(5) . . . . ?
C29 N2 N3 C28 1.1(4) . . . . ?
C29 C30 C15 C16 175.8(3) . . . . ?
C29 C14 C13 C28 1.2(5) . . . . ?
C11 C10 C9 C27 0.6(5) . . . . ?
C6 C7 C23 S3 -4.5(4) . . . . ?
C6 C7 C23 C24 178.1(3) . . . . ?
C6 C5 C7A C23 -6.4(10) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C8 C25 C26 F7 132.0(3) . . . . ?
C8 C25 C26 F9 11.1(4) . . . . ?
C8 C25 C26 F8 -109.6(3) . . . . ?
C32 C31 S2A C20 175.9(3) . . . . ?
C32 C31 C21A C19 -172.2(6) . . . . ?
C27 N4 C12 C11 0.4(5) . . . . ?
C27 C28 C13 C14 176.4(3) . . . . ?
C2 S1A C35 C36 178.0(3) . . . . ?
C2 S1A C35 C3A -0.1(6) . . . . ?
C2 C1 C3A C35 6.4(10) . . . . ?
C36 C4 C37 O1 1.2(5) . . . . ?
C36 C4 C37 C38 -178.3(3) . . . . ?
C36 C35 C3 C2 -179.3(3) . . . . ?
C36 C35 C3A C1 178.2(5) . . . . ?
C20 C21 C31 S2 1.1(5) . . . . ?
C20 C21 C31 C32 173.5(3) . . . . ?
C20 C19 C21A C31 -4.9(12) . . . . ?
C12 N4 C27 C28 179.4(3) . . . . ?
C12 N4 C27 C9 -0.9(4) . . . . ?
C24 C23 C7A C5 -177.1(5) . . . . ?
C24 C23 S3A C6 -178.6(3) . . . . ?
C34 C33 C22 C32 175.3(3) . . . . ?
C37 C4 C36 O2 4.5(5) . . . . ?
C37 C4 C36 C35 -173.7(3) . . . . ?
C15 C30 C29 N2 178.9(3) . . . . ?
C15 C30 C29 C14 -2.9(5) . . . . ?
C35 S1 C1 C2 -3.6(3) . . . . ?
C35 S1A C2 C1 4.7(3) . . . . ?
C13 C28 C27 N4 23.3(4) . . . . ?
C13 C28 C27 C9 -156.5(3) . . . . ?
S2A C31 C32 O4 -168.4(3) . . . . ?
S2A C31 C32 C22 9.1(5) . . . . ?
S2A C31 C21A C19 0.9(12) . . . . ?
C3A C1 C2 S1A -7.3(6) . . . . ?
C21A C19 C20 S2A 7.6(9) . . . . ?
C21A C31 C32 O4 4.0(9) . . . . ?
C21A C31 C32 C22 -178.6(9) . . . . ?
C21A C31 S2A C20 2.6(8) . . . . ?
C7A C23 C24 O6 13.6(8) . . . . ?
C7A C23 C24 C8 -164.5(7) . . . . ?
C7A C23 S3A C6 2.2(7) . . . . ?
C7A C5 C6 S3A 8.8(8) . . . . ?
S3A C23 C24 O6 -165.5(4) . . . . ?
S3A C23 C24 C8 16.3(5) . . . . ?
S3A C23 C7A C5 2.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hst40
_database_code_depnum_ccdc_archive 'CCDC 1851088'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 F9 Ho N4 O6 S3'
_chemical_formula_sum            'C38 H22 F9 Ho N4 O6 S3'
_chemical_formula_weight         1062.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'O9 C38 h20ho11 N6 f9 s3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3064(4)
_cell_length_b                   21.3468(7)
_cell_length_c                   18.8868(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.004(4)
_cell_angle_gamma                90
_cell_volume                     4031.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0180
_cell_measurement_theta_min      4.3910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12909
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00    8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8162   38.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       39.8162  -38.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   84.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   85.00  173.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00   88.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00   79.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega  146.00  175.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   54.00   79.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   73.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0838841000
_diffrn_orient_matrix_UB_12      0.0505654000
_diffrn_orient_matrix_UB_13      -0.0265026000
_diffrn_orient_matrix_UB_21      -0.0212302000
_diffrn_orient_matrix_UB_22      -0.0336842000
_diffrn_orient_matrix_UB_23      -0.0740704000
_diffrn_orient_matrix_UB_31      -0.1275147000
_diffrn_orient_matrix_UB_32      0.0388948000
_diffrn_orient_matrix_UB_33      -0.0296137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5642
_reflns_number_total             7284
_reflns_odcompleteness_completeness 95.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.14
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.550
_refine_diff_density_min         -6.693
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1593
_refine_ls_restrained_S_all      1.834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4291
_refine_ls_wR_factor_ref         0.4484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23-C7A
 1.5 with sigma of 0.02
 C35-C3
 1.5 with sigma of 0.02
 C31-C21A
 1.5 with sigma of 0.02
 C31-C21
 1.5 with sigma of 0.02
 C23-C7
 1.5 with sigma of 0.02
 C23-S3A
 1.7 with sigma of 0.02
 S3A-C6
 1.7 with sigma of 0.02
 C23-S3
 1.7 with sigma of 0.02
 S3-C5
 1.7 with sigma of 0.02
 C31-S2A
 1.7 with sigma of 0.02
 S2A-C20
 1.7 with sigma of 0.02
 S2-C31
 1.7 with sigma of 0.02
 S2-C19
 1.7 with sigma of 0.02
 C35-S1
 1.7 with sigma of 0.02
 S1-C1
 1.7 with sigma of 0.02
 S1A-C35
 1.7 with sigma of 0.02
 S1A-C2
 1.7 with sigma of 0.02
 C3-C35
 1.5 with sigma of 0.02
 C35-C3A
 1.5 with sigma of 0.02
 C3A-C1
 1.5 with sigma of 0.02
 C7A-C5
 1.5 with sigma of 0.02
 C21A-C19
 1.5 with sigma of 0.02
3. Restrained planarity
 C3A, S1A, C2, C1, C35
 with sigma of 0.1
 S1, C3, C35, C2, C1
 with sigma of 0.1
 C35, C3, C2, C1, S1
 with sigma of 0.1
 C35, C3A, C1, C2, S1A
 with sigma of 0.1
 C31, C21A, C19, C20, S2A
 with sigma of 0.1
 S2, C19, C20, C21, C31
 with sigma of 0.1
 C7A, C5, C6, S3A, C23
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(S3) = Uanis(S3A)
Uanis(S1) = Uanis(S1A)
Uanis(C21A) = Uanis(C21)
Uanis(C3A) = Uanis(C3)
Uanis(O5) = Uanis(O3) = Uanis(O2) = Uanis(O1) = Uanis(O6) = Uanis(O4) =
Uanis(Ho1)
Uanis(N4) = Uanis(N3) = Uanis(N2) = Uanis(N1)
Uanis(C7A) = Uanis(S3)
5. Others
 Sof(H2B)=Sof(H1B)=Sof(S1A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(H2A)=Sof(H1A)=Sof(S1)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(H19A)=Sof(H20A)=Sof(S2A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(H19)=Sof(H20)=Sof(S2)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(H5B)=Sof(H6B)=Sof(S3A)=Sof(C7A)=Sof(H7A)=1-FVAR(3)
 Sof(H5A)=Sof(H6A)=Sof(S3)=Sof(C7)=Sof(H7)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2B), C2(H2A), C1(H1B), C1(H1A), C4(H4), C5(H5A), C5(H5B), C6(H6A),
 C6(H6B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C19(H19A), C20(H20),
 C20(H20A), C22(H22), C3A(H3A), C3(H3), C21(H21), C21A(H21A), C7(H7), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.86753(10) 0.33247(4) 0.60027(5) 0.0174(4) Uani 1 1 d . . . . .
F1 F 1.0070(10) 0.4173(4) 0.8917(5) 0.0331(19) Uani 1 1 d . . . . .
F2 F 1.1037(12) 0.4466(5) 0.8098(6) 0.046(2) Uani 1 1 d . . . . .
F3 F 1.1559(12) 0.3593(5) 0.8640(6) 0.048(3) Uani 1 1 d . . . . .
F4 F 1.2598(10) 0.1781(4) 0.6429(5) 0.035(2) Uani 1 1 d . . . . .
F5 F 1.2572(10) 0.2344(4) 0.5479(5) 0.035(2) Uani 1 1 d . . . . .
F6 F 1.1960(11) 0.1380(5) 0.5350(6) 0.044(2) Uani 1 1 d . . . . .
F7 F 0.4077(12) 0.3315(4) 0.3654(6) 0.046(3) Uani 1 1 d . . . . .
F8 F 0.4061(11) 0.3243(4) 0.4784(5) 0.038(2) Uani 1 1 d . . . . .
F9 F 0.4345(10) 0.4136(4) 0.4335(5) 0.0330(19) Uani 1 1 d . . . . .
O1 O 0.9886(10) 0.3523(4) 0.7192(5) 0.0174(4) Uani 1 1 d . . . . .
O2 O 0.7295(10) 0.3119(4) 0.6729(5) 0.0174(4) Uani 1 1 d . . . . .
O3 O 0.6661(9) 0.3579(4) 0.5212(5) 0.0174(4) Uani 1 1 d . . . . .
O4 O 0.8973(10) 0.3259(4) 0.4812(5) 0.0174(4) Uani 1 1 d . . . . .
O5 O 0.7728(9) 0.2357(4) 0.5651(5) 0.0174(4) Uani 1 1 d . . . . .
O6 O 1.0440(9) 0.2625(4) 0.6067(5) 0.0174(4) Uani 1 1 d . . . . .
N1 N 1.0418(13) 0.4122(5) 0.5883(6) 0.0225(12) Uani 1 1 d . . . . .
N2 N 0.8182(13) 0.4456(5) 0.6324(6) 0.0225(12) Uani 1 1 d . . . . .
N3 N 0.7136(13) 0.4540(5) 0.6609(6) 0.0225(12) Uani 1 1 d . . . . .
N4 N 0.5854(13) 0.5662(5) 0.7696(6) 0.0225(12) Uani 1 1 d . . . . .
C2 C 0.4043(18) 0.3143(6) 0.8040(9) 0.035(3) Uani 1 1 d D . . . .
H2B H 0.349986 0.315759 0.836734 0.042 Uiso 0.061(15) 1 calc R . P A 2
H2A H 0.356719 0.316787 0.839904 0.042 Uiso 0.939(15) 1 calc R . P A 1
C1 C 0.3473(18) 0.3020(7) 0.7336(9) 0.041(4) Uani 1 1 d D . . . .
H1B H 0.257091 0.294781 0.712944 0.049 Uiso 0.061(15) 1 calc R . P A 2
H1A H 0.256016 0.295102 0.716290 0.049 Uiso 0.939(15) 1 calc R . P A 1
C4 C 0.8234(17) 0.3521(7) 0.7904(8) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.809643 0.361715 0.836099 0.034 Uiso 1 1 calc R . . . .
C5 C 1.0616(17) 0.2935(6) 0.2925(7) 0.028(3) Uani 1 1 d D . . . .
H5A H 1.139027 0.284808 0.277287 0.033 Uiso 0.896(14) 1 calc R . P B 5
H5B H 1.142544 0.285180 0.280857 0.033 Uiso 0.104(14) 1 calc R . P B 6
C6 C 0.9445(16) 0.3061(6) 0.2456(8) 0.029(3) Uani 1 1 d D . . . .
H6A H 0.932626 0.308204 0.195269 0.035 Uiso 0.896(14) 1 calc R . P B 5
H6B H 0.941670 0.306983 0.196037 0.035 Uiso 0.104(14) 1 calc R . P B 6
C8 C 0.9429(16) 0.1731(6) 0.5384(8) 0.024(3) Uani 1 1 d . . . . .
H8 H 0.962308 0.137272 0.514835 0.028 Uiso 1 1 calc R . . . .
C9 C 0.4801(19) 0.5739(8) 0.7976(10) 0.038(4) Uani 1 1 d . . . . .
H9 H 0.477622 0.609654 0.825461 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3749(18) 0.5331(7) 0.7885(9) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.305813 0.539834 0.811446 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3743(19) 0.4811(7) 0.7436(9) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.302320 0.453473 0.733788 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4814(16) 0.4715(7) 0.7145(8) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.483611 0.436690 0.685215 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8093(16) 0.5527(6) 0.7091(8) 0.028(3) Uani 1 1 d . . . . .
H13 H 0.803652 0.588355 0.736490 0.034 Uiso 1 1 calc R . . . .
C14 C 0.9135(15) 0.5439(6) 0.6792(7) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.981674 0.573347 0.684869 0.029 Uiso 1 1 calc R . . . .
C15 C 1.1116(16) 0.5203(6) 0.5899(8) 0.025(3) Uani 1 1 d . . . . .
H15 H 1.099635 0.561930 0.601352 0.030 Uiso 1 1 calc R . . . .
C16 C 1.2106(18) 0.5038(7) 0.5582(9) 0.034(3) Uani 1 1 d . . . . .
H16 H 1.266398 0.534352 0.546632 0.041 Uiso 1 1 calc R . . . .
C17 C 1.2296(17) 0.4412(7) 0.5425(8) 0.030(3) Uani 1 1 d . . . . .
H17 H 1.298446 0.428824 0.521643 0.035 Uiso 1 1 calc R . . . .
C18 C 1.1409(15) 0.3982(6) 0.5597(7) 0.022(3) Uani 1 1 d . . . . .
H18 H 1.153188 0.356258 0.549908 0.026 Uiso 1 1 calc R . . . .
C19 C 0.489(2) 0.0891(7) 0.4677(9) 0.049(4) Uani 1 1 d D . . . .
H19 H 0.398658 0.078007 0.457320 0.059 Uiso 0.72(2) 1 calc R . P C 3
H19A H 0.397736 0.080253 0.459294 0.059 Uiso 0.28(2) 1 calc R . P C 4
C20 C 0.5750(18) 0.0540(9) 0.4510(10) 0.048(4) Uani 1 1 d D . . . .
H20 H 0.555041 0.014897 0.429440 0.057 Uiso 0.72(2) 1 calc R . P C 3
H20A H 0.547278 0.018635 0.422635 0.057 Uiso 0.28(2) 1 calc R . P C 4
C22 C 0.6819(16) 0.3234(6) 0.4034(7) 0.022(3) Uani 1 1 d . . . . .
H22 H 0.631143 0.312314 0.357383 0.026 Uiso 1 1 calc R . . . .
C23 C 0.8913(13) 0.3109(6) 0.3596(7) 0.025(3) Uani 1 1 d D . . . .
C24 C 0.8184(13) 0.3197(5) 0.4177(6) 0.013(2) Uani 1 1 d . . . . .
C25 C 0.6186(15) 0.3429(6) 0.4551(7) 0.021(3) Uani 1 1 d . . . . .
C26 C 0.4645(18) 0.3525(7) 0.4312(9) 0.031(3) Uani 1 1 d . . . . .
C27 C 0.5881(15) 0.5140(6) 0.7284(7) 0.021(3) Uani 1 1 d . . . . .
C28 C 0.7071(15) 0.5060(6) 0.6976(7) 0.020(2) Uani 1 1 d . . . . .
C29 C 0.9162(14) 0.4886(5) 0.6392(7) 0.018(2) Uani 1 1 d . . . . .
C30 C 1.0279(14) 0.4738(5) 0.6052(7) 0.018(2) Uani 1 1 d . . . . .
C31 C 0.7022(12) 0.1402(5) 0.5091(7) 0.023(3) Uani 1 1 d D . . . .
C32 C 0.8073(16) 0.1850(6) 0.5374(8) 0.025(3) Uani 1 1 d . . . . .
C33 C 1.0477(16) 0.2109(6) 0.5720(7) 0.025(3) Uani 1 1 d . . . . .
C34 C 1.1888(17) 0.1895(6) 0.5756(8) 0.027(3) Uani 1 1 d . . . . .
C35 C 0.5878(14) 0.3161(5) 0.7498(6) 0.025(3) Uani 1 1 d D . . . .
C36 C 0.7165(14) 0.3258(5) 0.7358(6) 0.015(2) Uani 1 1 d . . . . .
C37 C 0.9458(15) 0.3635(6) 0.7765(7) 0.021(3) Uani 1 1 d . . . . .
C38 C 1.0535(16) 0.3965(6) 0.8361(8) 0.025(3) Uani 1 1 d . . . . .
S1A S 0.571(3) 0.3276(14) 0.8362(13) 0.0334(12) Uani 0.061(15) 1 d D . P A 2
C3A C 0.459(2) 0.3020(12) 0.6951(16) 0.025(3) Uani 0.061(15) 1 d D . P A 2
H3A H 0.449911 0.294617 0.645579 0.030 Uiso 0.061(15) 1 calc R . P A 2
S1 S 0.4561(5) 0.29986(18) 0.6790(2) 0.0334(12) Uani 0.939(15) 1 d D . P A 1
C3 C 0.5438(19) 0.3233(6) 0.8178(9) 0.025(3) Uani 0.939(15) 1 d D . P A 1
H3 H 0.599590 0.332382 0.863204 0.030 Uiso 0.939(15) 1 calc R . P A 1
S2 S 0.5435(6) 0.1570(2) 0.5096(3) 0.0319(18) Uani 0.72(2) 1 d D . P C 3
C21 C 0.709(3) 0.0806(9) 0.4687(12) 0.023(5) Uani 0.72(2) 1 d D . P C 3
H21 H 0.783958 0.063728 0.457072 0.027 Uiso 0.72(2) 1 calc R . P C 3
S2A S 0.7372(17) 0.0697(7) 0.4786(9) 0.033(5) Uani 0.28(2) 1 d D . P C 4
C21A C 0.555(2) 0.1469(12) 0.5028(13) 0.023(5) Uani 0.28(2) 1 d D . P C 4
H21A H 0.512369 0.180949 0.518236 0.027 Uiso 0.28(2) 1 calc R . P C 4
S3 S 1.0572(4) 0.29480(17) 0.3812(2) 0.0265(11) Uani 0.896(14) 1 d D . P B 5
C7 C 0.841(2) 0.3158(7) 0.2819(7) 0.018(3) Uani 0.896(14) 1 d D . P B 5
H7 H 0.752235 0.324252 0.258622 0.022 Uiso 0.896(14) 1 calc R . P B 5
S3A S 0.802(2) 0.3204(16) 0.2716(12) 0.0265(11) Uani 0.104(14) 1 d D . P B 6
C7A C 1.036(3) 0.2956(17) 0.3672(15) 0.0265(11) Uani 0.104(14) 1 d D . P B 6
H7A H 1.099280 0.288607 0.410812 0.032 Uiso 0.104(14) 1 calc R . P B 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.330(9) . ?
Ho1 O2 2.245(9) . ?
Ho1 O3 2.310(9) . ?
Ho1 O4 2.346(9) . ?
Ho1 O5 2.312(8) . ?
Ho1 O6 2.334(9) . ?
Ho1 N1 2.523(12) . ?
Ho1 N2 2.570(11) . ?
F1 C38 1.332(17) . ?
F2 C38 1.335(17) . ?
F3 C38 1.324(18) . ?
F4 C34 1.326(17) . ?
F5 C34 1.367(18) . ?
F6 C34 1.352(17) . ?
F7 C26 1.318(19) . ?
F8 C26 1.334(19) . ?
F9 C26 1.342(17) . ?
O1 C37 1.286(16) . ?
O2 C36 1.264(15) . ?
O3 C25 1.267(16) . ?
O4 C24 1.284(15) . ?
O5 C32 1.289(16) . ?
O6 C33 1.287(16) . ?
N1 C18 1.300(19) . ?
N1 C30 1.369(16) . ?
N2 N3 1.328(17) . ?
N2 C29 1.348(18) . ?
N3 C28 1.318(16) . ?
N4 C9 1.33(2) . ?
N4 C27 1.364(16) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.34(2) . ?
C2 S1A 1.70(2) . ?
C2 C3 1.41(3) . ?
C1 H1B 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C3A 1.50(2) . ?
C1 S1 1.698(15) . ?
C4 H4 0.9300 . ?
C4 C36 1.429(19) . ?
C4 C37 1.37(2) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.34(2) . ?
C5 S3 1.687(12) . ?
C5 C7A 1.50(2) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C6 C7 1.42(2) . ?
C6 S3A 1.686(19) . ?
C8 H8 0.9300 . ?
C8 C32 1.42(2) . ?
C8 C33 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.40(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9300 . ?
C12 C27 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C13 C28 1.43(2) . ?
C14 H14 0.9300 . ?
C14 C29 1.406(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(2) . ?
C15 C30 1.391(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.39(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C20 1.26(3) . ?
C19 S2 1.683(15) . ?
C19 C21A 1.48(2) . ?
C20 H20 0.9300 . ?
C20 H20A 0.9300 . ?
C20 C21 1.45(3) . ?
C20 S2A 1.661(17) . ?
C22 H22 0.9300 . ?
C22 C24 1.37(2) . ?
C22 C25 1.36(2) . ?
C23 C24 1.483(18) . ?
C23 S3 1.695(13) . ?
C23 C7 1.437(15) . ?
C23 S3A 1.706(19) . ?
C23 C7A 1.50(2) . ?
C25 C26 1.56(2) . ?
C27 C28 1.49(2) . ?
C29 C30 1.482(19) . ?
C31 C32 1.447(19) . ?
C31 S2 1.678(13) . ?
C31 C21 1.492(16) . ?
C31 S2A 1.680(15) . ?
C31 C21A 1.50(2) . ?
C33 C34 1.51(2) . ?
C35 C36 1.429(19) . ?
C35 S1A 1.70(2) . ?
C35 C3A 1.50(2) . ?
C35 S1 1.695(12) . ?
C35 C3 1.470(12) . ?
C37 C38 1.545(19) . ?
C3A H3A 0.9300 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O4 140.5(3) . . ?
O1 Ho1 O6 80.6(3) . . ?
O1 Ho1 N1 74.8(3) . . ?
O1 Ho1 N2 72.1(3) . . ?
O2 Ho1 O1 73.5(3) . . ?
O2 Ho1 O3 80.7(3) . . ?
O2 Ho1 O4 145.4(3) . . ?
O2 Ho1 O5 73.5(3) . . ?
O2 Ho1 O6 116.4(3) . . ?
O2 Ho1 N1 139.1(3) . . ?
O2 Ho1 N2 81.3(3) . . ?
O3 Ho1 O1 140.3(3) . . ?
O3 Ho1 O4 72.5(3) . . ?
O3 Ho1 O5 76.9(3) . . ?
O3 Ho1 O6 138.7(3) . . ?
O3 Ho1 N1 109.4(3) . . ?
O3 Ho1 N2 74.6(3) . . ?
O4 Ho1 N1 72.1(3) . . ?
O4 Ho1 N2 111.2(3) . . ?
O5 Ho1 O1 122.0(3) . . ?
O5 Ho1 O4 79.4(3) . . ?
O5 Ho1 O6 73.3(3) . . ?
O5 Ho1 N1 146.8(3) . . ?
O5 Ho1 N2 144.4(4) . . ?
O6 Ho1 O4 74.4(3) . . ?
O6 Ho1 N1 82.7(3) . . ?
O6 Ho1 N2 141.7(4) . . ?
N1 Ho1 N2 64.8(4) . . ?
C37 O1 Ho1 129.3(9) . . ?
C36 O2 Ho1 139.2(8) . . ?
C25 O3 Ho1 130.6(9) . . ?
C24 O4 Ho1 134.6(9) . . ?
C32 O5 Ho1 136.7(9) . . ?
C33 O6 Ho1 129.8(9) . . ?
C18 N1 Ho1 122.1(9) . . ?
C18 N1 C30 117.0(12) . . ?
C30 N1 Ho1 120.7(9) . . ?
N3 N2 Ho1 116.7(8) . . ?
N3 N2 C29 122.1(11) . . ?
C29 N2 Ho1 118.4(9) . . ?
C28 N3 N2 118.5(12) . . ?
C9 N4 C27 117.4(13) . . ?
C1 C2 H2B 118.4 . . ?
C1 C2 H2A 123.5 . . ?
C1 C2 S1A 123.3(17) . . ?
C1 C2 C3 113.1(17) . . ?
S1A C2 H2B 118.4 . . ?
C3 C2 H2A 123.5 . . ?
C2 C1 H1B 127.0 . . ?
C2 C1 H1A 122.9 . . ?
C2 C1 C3A 106.0(19) . . ?
C2 C1 S1 114.3(15) . . ?
C3A C1 H1B 127.0 . . ?
S1 C1 H1A 122.9 . . ?
C36 C4 H4 119.5 . . ?
C37 C4 H4 119.5 . . ?
C37 C4 C36 121.1(13) . . ?
C6 C5 H5A 122.7 . . ?
C6 C5 H5B 126.8 . . ?
C6 C5 S3 114.6(12) . . ?
C6 C5 C7A 106.4(17) . . ?
S3 C5 H5A 122.7 . . ?
C7A C5 H5B 126.8 . . ?
C5 C6 H6A 124.0 . . ?
C5 C6 H6B 118.2 . . ?
C5 C6 C7 112.0(14) . . ?
C5 C6 S3A 123.6(14) . . ?
C7 C6 H6A 124.0 . . ?
S3A C6 H6B 118.2 . . ?
C32 C8 H8 117.9 . . ?
C33 C8 H8 117.9 . . ?
C33 C8 C32 124.2(13) . . ?
N4 C9 H9 117.6 . . ?
N4 C9 C10 124.7(16) . . ?
C10 C9 H9 117.6 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(17) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(16) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C27 120.3(14) . . ?
C27 C12 H12 119.9 . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C28 118.3(13) . . ?
C28 C13 H13 120.9 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C29 117.8(14) . . ?
C29 C14 H14 121.1 . . ?
C16 C15 H15 120.7 . . ?
C16 C15 C30 118.6(13) . . ?
C30 C15 H15 120.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 121.6 . . ?
C18 C17 C16 116.8(16) . . ?
C18 C17 H17 121.6 . . ?
N1 C18 C17 125.0(13) . . ?
N1 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
C20 C19 H19 121.6 . . ?
C20 C19 H19A 125.4 . . ?
C20 C19 S2 116.9(17) . . ?
C20 C19 C21A 109(2) . . ?
S2 C19 H19 121.6 . . ?
C21A C19 H19A 125.4 . . ?
C19 C20 H20 123.3 . . ?
C19 C20 H20A 119.3 . . ?
C19 C20 C21 113.4(18) . . ?
C19 C20 S2A 121.3(16) . . ?
C21 C20 H20 123.3 . . ?
S2A C20 H20A 119.3 . . ?
C24 C22 H22 119.2 . . ?
C25 C22 H22 119.2 . . ?
C25 C22 C24 121.6(13) . . ?
C24 C23 S3 120.7(9) . . ?
C24 C23 S3A 117.0(12) . . ?
C24 C23 C7A 128.8(13) . . ?
C7 C23 C24 128.5(12) . . ?
C7 C23 S3 110.8(12) . . ?
C7A C23 S3A 114.1(16) . . ?
O4 C24 C22 124.5(12) . . ?
O4 C24 C23 112.6(11) . . ?
C22 C24 C23 122.8(11) . . ?
O3 C25 C22 130.1(15) . . ?
O3 C25 C26 112.1(12) . . ?
C22 C25 C26 117.7(13) . . ?
F7 C26 F8 107.9(14) . . ?
F7 C26 F9 107.9(13) . . ?
F7 C26 C25 114.7(14) . . ?
F8 C26 F9 105.9(13) . . ?
F8 C26 C25 109.9(12) . . ?
F9 C26 C25 110.2(12) . . ?
N4 C27 C12 120.9(14) . . ?
N4 C27 C28 116.7(12) . . ?
C12 C27 C28 122.5(12) . . ?
N3 C28 C13 122.5(14) . . ?
N3 C28 C27 117.0(12) . . ?
C13 C28 C27 120.5(12) . . ?
N2 C29 C14 120.8(13) . . ?
N2 C29 C30 117.1(11) . . ?
C14 C29 C30 122.1(12) . . ?
N1 C30 C15 122.2(13) . . ?
N1 C30 C29 116.3(11) . . ?
C15 C30 C29 121.6(11) . . ?
C32 C31 S2 120.0(9) . . ?
C32 C31 C21 129.1(15) . . ?
C32 C31 S2A 121.0(11) . . ?
C32 C31 C21A 128.2(13) . . ?
C21 C31 S2 110.4(14) . . ?
C21A C31 S2A 110.8(14) . . ?
O5 C32 C8 120.9(13) . . ?
O5 C32 C31 116.7(13) . . ?
C8 C32 C31 122.2(12) . . ?
O6 C33 C8 128.4(14) . . ?
O6 C33 C34 112.5(12) . . ?
C8 C33 C34 118.9(12) . . ?
F4 C34 F5 106.2(12) . . ?
F4 C34 F6 107.5(12) . . ?
F4 C34 C33 113.6(13) . . ?
F5 C34 C33 110.6(11) . . ?
F6 C34 F5 104.4(12) . . ?
F6 C34 C33 113.9(13) . . ?
C36 C35 S1A 118.2(13) . . ?
C36 C35 C3A 127.4(14) . . ?
C36 C35 S1 119.1(9) . . ?
C36 C35 C3 130.0(12) . . ?
C3A C35 S1A 114.2(17) . . ?
C3 C35 S1 110.7(12) . . ?
O2 C36 C4 122.1(13) . . ?
O2 C36 C35 117.0(11) . . ?
C35 C36 C4 120.8(12) . . ?
O1 C37 C4 130.3(13) . . ?
O1 C37 C38 111.5(12) . . ?
C4 C37 C38 118.2(13) . . ?
F1 C38 F2 105.7(11) . . ?
F1 C38 C37 113.3(13) . . ?
F2 C38 C37 111.6(11) . . ?
F3 C38 F1 106.9(12) . . ?
F3 C38 F2 106.5(13) . . ?
F3 C38 C37 112.3(11) . . ?
C2 S1A C35 87.8(14) . . ?
C1 C3A H3A 125.7 . . ?
C35 C3A C1 109(2) . . ?
C35 C3A H3A 125.7 . . ?
C35 S1 C1 92.0(8) . . ?
C2 C3 C35 109.9(16) . . ?
C2 C3 H3 125.1 . . ?
C35 C3 H3 125.1 . . ?
C31 S2 C19 91.7(9) . . ?
C20 C21 C31 107.1(19) . . ?
C20 C21 H21 126.4 . . ?
C31 C21 H21 126.4 . . ?
C20 S2A C31 90.3(11) . . ?
C19 C21A C31 108(2) . . ?
C19 C21A H21A 126.2 . . ?
C31 C21A H21A 126.2 . . ?
C5 S3 C23 91.9(7) . . ?
C6 C7 C23 110.7(16) . . ?
C6 C7 H7 124.6 . . ?
C23 C7 H7 124.6 . . ?
C6 S3A C23 87.7(13) . . ?
C5 C7A C23 108(2) . . ?
C5 C7A H7A 125.9 . . ?
C23 C7A H7A 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C37 C4 19(2) . . . . ?
Ho1 O1 C37 C38 -159.8(8) . . . . ?
Ho1 O2 C36 C4 -16.8(19) . . . . ?
Ho1 O2 C36 C35 161.0(9) . . . . ?
Ho1 O3 C25 C22 -22(2) . . . . ?
Ho1 O3 C25 C26 161.8(8) . . . . ?
Ho1 O4 C24 C22 9.3(17) . . . . ?
Ho1 O4 C24 C23 -173.5(8) . . . . ?
Ho1 O5 C32 C8 17(2) . . . . ?
Ho1 O5 C32 C31 -166.6(9) . . . . ?
Ho1 O6 C33 C8 -21(2) . . . . ?
Ho1 O6 C33 C34 163.6(8) . . . . ?
Ho1 N1 C18 C17 171.0(11) . . . . ?
Ho1 N1 C30 C15 -171.0(10) . . . . ?
Ho1 N1 C30 C29 7.5(15) . . . . ?
Ho1 N2 N3 C28 160.1(9) . . . . ?
Ho1 N2 C29 C14 -158.5(10) . . . . ?
Ho1 N2 C29 C30 19.2(14) . . . . ?
O1 C37 C38 F1 170.4(11) . . . . ?
O1 C37 C38 F2 51.3(16) . . . . ?
O1 C37 C38 F3 -68.3(15) . . . . ?
O3 C25 C26 F7 -173.2(12) . . . . ?
O3 C25 C26 F8 -51.5(15) . . . . ?
O3 C25 C26 F9 64.8(15) . . . . ?
O6 C33 C34 F4 61.2(16) . . . . ?
O6 C33 C34 F5 -58.1(16) . . . . ?
O6 C33 C34 F6 -175.2(12) . . . . ?
N2 N3 C28 C13 -1.3(19) . . . . ?
N2 N3 C28 C27 179.7(11) . . . . ?
N2 C29 C30 N1 -17.8(17) . . . . ?
N2 C29 C30 C15 160.8(12) . . . . ?
N3 N2 C29 C14 2.1(19) . . . . ?
N3 N2 C29 C30 179.8(11) . . . . ?
N4 C9 C10 C11 -3(3) . . . . ?
N4 C27 C28 N3 176.6(11) . . . . ?
N4 C27 C28 C13 -2.5(18) . . . . ?
C2 C1 C3A C35 -0.3(13) . . . . ?
C2 C1 S1 C35 -0.1(12) . . . . ?
C1 C2 S1A C35 -0.7(14) . . . . ?
C1 C2 C3 C35 -0.2(13) . . . . ?
C4 C37 C38 F1 -8.1(17) . . . . ?
C4 C37 C38 F2 -127.3(14) . . . . ?
C4 C37 C38 F3 113.2(15) . . . . ?
C5 C6 C7 C23 1.4(19) . . . . ?
C5 C6 S3A C23 0(2) . . . . ?
C6 C5 S3 C23 1.5(12) . . . . ?
C6 C5 C7A C23 -0.1(19) . . . . ?
C8 C33 C34 F4 -114.3(14) . . . . ?
C8 C33 C34 F5 126.3(13) . . . . ?
C8 C33 C34 F6 9.2(19) . . . . ?
C9 N4 C27 C12 2(2) . . . . ?
C9 N4 C27 C28 -179.8(12) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C27 -1(2) . . . . ?
C11 C12 C27 N4 -2(2) . . . . ?
C11 C12 C27 C28 -179.6(13) . . . . ?
C12 C27 C28 N3 -5.3(19) . . . . ?
C12 C27 C28 C13 175.6(13) . . . . ?
C13 C14 C29 N2 -1(2) . . . . ?
C13 C14 C29 C30 -178.8(12) . . . . ?
C14 C13 C28 N3 2(2) . . . . ?
C14 C13 C28 C27 -178.9(13) . . . . ?
C14 C29 C30 N1 159.9(12) . . . . ?
C14 C29 C30 C15 -21.5(19) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C15 C30 N1 -1(2) . . . . ?
C16 C15 C30 C29 -179.2(13) . . . . ?
C16 C17 C18 N1 1(2) . . . . ?
C18 N1 C30 C15 2.7(19) . . . . ?
C18 N1 C30 C29 -178.8(12) . . . . ?
C19 C20 C21 C31 5.7(19) . . . . ?
C19 C20 S2A C31 -9.2(16) . . . . ?
C20 C19 S2 C31 -1.4(11) . . . . ?
C20 C19 C21A C31 -3.0(15) . . . . ?
C22 C25 C26 F7 10.0(19) . . . . ?
C22 C25 C26 F8 131.6(13) . . . . ?
C22 C25 C26 F9 -112.0(14) . . . . ?
C24 C22 C25 O3 -3(2) . . . . ?
C24 C22 C25 C26 173.4(11) . . . . ?
C24 C23 S3 C5 -179.0(11) . . . . ?
C24 C23 C7 C6 178.0(13) . . . . ?
C24 C23 S3A C6 178.5(12) . . . . ?
C24 C23 C7A C5 -178.4(14) . . . . ?
C25 C22 C24 O4 9.3(19) . . . . ?
C25 C22 C24 C23 -167.6(12) . . . . ?
C27 N4 C9 C10 0(2) . . . . ?
C28 C13 C14 C29 -1(2) . . . . ?
C29 N2 N3 C28 -0.8(18) . . . . ?
C30 N1 C18 C17 -3(2) . . . . ?
C30 C15 C16 C17 -1(2) . . . . ?
C32 C8 C33 O6 -1(2) . . . . ?
C32 C8 C33 C34 173.9(13) . . . . ?
C32 C31 S2 C19 177.5(12) . . . . ?
C32 C31 C21 C20 -178.5(14) . . . . ?
C32 C31 S2A C20 -174.6(13) . . . . ?
C32 C31 C21A C19 177.8(15) . . . . ?
C33 C8 C32 O5 4(2) . . . . ?
C33 C8 C32 C31 -172.3(13) . . . . ?
C36 C4 C37 O1 -3(2) . . . . ?
C36 C4 C37 C38 175.6(12) . . . . ?
C36 C35 S1A C2 175.2(11) . . . . ?
C36 C35 C3A C1 -174.4(13) . . . . ?
C36 C35 S1 C1 -175.0(10) . . . . ?
C36 C35 C3 C2 174.4(13) . . . . ?
C37 C4 C36 O2 0(2) . . . . ?
C37 C4 C36 C35 -177.8(12) . . . . ?
S1A C2 C1 C3A 0.7(16) . . . . ?
S1A C35 C36 O2 174.2(14) . . . . ?
S1A C35 C36 C4 -7.9(19) . . . . ?
S1A C35 C3A C1 -0.1(12) . . . . ?
C3A C35 C36 O2 -11.7(18) . . . . ?
C3A C35 C36 C4 166.1(15) . . . . ?
C3A C35 S1A C2 0.4(11) . . . . ?
S1 C35 C36 O2 -11.0(15) . . . . ?
S1 C35 C36 C4 166.9(10) . . . . ?
S1 C35 C3 C2 0.1(9) . . . . ?
C3 C2 C1 S1 0.2(15) . . . . ?
C3 C35 C36 O2 175.2(10) . . . . ?
C3 C35 C36 C4 -6.9(18) . . . . ?
C3 C35 S1 C1 0.0(8) . . . . ?
S2 C19 C20 C21 -2.6(15) . . . . ?
S2 C31 C32 O5 3.0(18) . . . . ?
S2 C31 C32 C8 179.8(11) . . . . ?
S2 C31 C21 C20 -6.5(19) . . . . ?
C21 C31 C32 O5 174.3(16) . . . . ?
C21 C31 C32 C8 -9(2) . . . . ?
C21 C31 S2 C19 4.6(14) . . . . ?
S2A C31 C32 O5 -174.4(12) . . . . ?
S2A C31 C32 C8 2(2) . . . . ?
S2A C31 C21A C19 -3.0(14) . . . . ?
C21A C19 C20 S2A 8.6(18) . . . . ?
C21A C31 C32 O5 5(2) . . . . ?
C21A C31 C32 C8 -178.5(14) . . . . ?
C21A C31 S2A C20 6.1(13) . . . . ?
S3 C5 C6 C7 -1.9(17) . . . . ?
S3 C23 C24 O4 12.9(14) . . . . ?
S3 C23 C24 C22 -169.9(10) . . . . ?
S3 C23 C7 C6 -0.3(16) . . . . ?
C7 C23 C24 O4 -165.2(13) . . . . ?
C7 C23 C24 C22 12(2) . . . . ?
C7 C23 S3 C5 -0.6(11) . . . . ?
S3A C23 C24 O4 -165.0(15) . . . . ?
S3A C23 C24 C22 12(2) . . . . ?
S3A C23 C7A C5 0(3) . . . . ?
C7A C5 C6 S3A -0.3(16) . . . . ?
C7A C23 C24 O4 14(2) . . . . ?
C7A C23 C24 C22 -169(2) . . . . ?
C7A C23 S3A C6 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_DIFMN02_hst40               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: The crystals destroied in the during of experiment 
;
_vrf_DIFMN03_hst40               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: The crystals destroied in the during of experiment
;
_vrf_PLAT971_hst40               
;
PROBLEM: Check Calcd Resid. Dens. 1.13A From Ho1 5.15 eA-3
RESPONSE: The crystals destroied in the during of experiment
;
_vrf_PLAT972_hst40               
;
PROBLEM: Check Calcd Resid. Dens. 0.63A From Ho1 -7.11 eA-3
RESPONSE: The crystals destroied in the during of experiment
;
_vrf_PLAT029_hst40               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.960 Why?
RESPONSE: The crystals destroied in the during of experiment
;
_vrf_PLAT098_hst40               
;
PROBLEM: Large Reported Min. (Negative) Residual Density -6.69 eA-3
RESPONSE: The crystals destroied in the during of experiment
;

# 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_hst90
_database_code_depnum_ccdc_archive 'CCDC 1530858'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 F9 N4 O6 Pr S3'
_chemical_formula_sum            'C38 H22 F9 N4 O6 Pr S3'
_chemical_formula_weight         1038.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H20 N5 s3 pr1 o6 f9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0472(7)
_cell_length_b                   18.9230(10)
_cell_length_c                   15.2845(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.551(4)
_cell_angle_gamma                90
_cell_volume                     4331.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8180
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40312
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   -9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -99.00  -64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  178.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   38.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  120.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0229106000
_diffrn_orient_matrix_UB_12      -0.0303390000
_diffrn_orient_matrix_UB_13      -0.0131982000
_diffrn_orient_matrix_UB_21      -0.0307753000
_diffrn_orient_matrix_UB_22      -0.0220293000
_diffrn_orient_matrix_UB_23      0.0195065000
_diffrn_orient_matrix_UB_31      -0.0277590000
_diffrn_orient_matrix_UB_32      -0.0007886000
_diffrn_orient_matrix_UB_33      -0.0402208000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7704
_reflns_number_total             9738
_reflns_odcompleteness_completeness 97.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+15.5181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C6-S3A
 1.68 with sigma of 0.02
 S3A-C23
 1.68 with sigma of 0.02
 C23-S3
 1.68 with sigma of 0.02
 S3-C5
 1.68 with sigma of 0.02
 C31-S2A
 1.68 with sigma of 0.02
 C31-S2
 1.68 with sigma of 0.02
 C35-S1A
 1.68 with sigma of 0.02
 C35-S1
 1.68 with sigma of 0.02
 S1-C1
 1.68 with sigma of 0.02
 C7-C6
 1.46 with sigma of 0.02
 C23-C7A
 1.46 with sigma of 0.02
 C7A-C5
 1.46 with sigma of 0.02
 C35-C3
 1.46 with sigma of 0.02
 C35-C3A
 1.46 with sigma of 0.02
 C3A-C1
 1.46 with sigma of 0.02
 C31-C21
 1.46 with sigma of 0.02
 C21-C20
 1.46 with sigma of 0.02
 C31-C21A
 1.46 with sigma of 0.02
 C21A-C19
 1.46 with sigma of 0.02
 C6-C7
 1.46 with sigma of 0.02
 C23-C7
 1.46 with sigma of 0.02
 C3-C2
 1.46 with sigma of 0.02
 C2-S1A
 1.68 with sigma of 0.02
 C23-S3A
 1.68 with sigma of 0.02
 C20-S2A
 1.68 with sigma of 0.02
 S1A-C2
 1.68 with sigma of 0.02
 S1A-C35
 1.68 with sigma of 0.02
 S2-C19
 1.68 with sigma of 0.02
 S2A-C20
 1.68 with sigma of 0.02
3. Restrained planarity
 C23, C7A, C5, C6, S3A
 with sigma of 0.1
 C3A, C35, S1A, C2, C1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(S3A) = Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(S3) =
Uanis(C7A)
Uanis(C31) = Uanis(C21) = Uanis(S2A) = Uanis(C20) = Uanis(C19) = Uanis(S2) =
Uanis(C21A)
Uanis(C35) = Uanis(S1A) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C3A) =
Uanis(S1)
5. Others
 Sof(C21A)=Sof(H21A)=Sof(S2A)=Sof(H20A)=Sof(H19A)=1-FVAR(1)
 Sof(S2)=Sof(C21)=Sof(H21)=Sof(H20)=Sof(H19)=FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(S1A)=Sof(H1B)=Sof(H2B)=1-FVAR(2)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(H1A)=Sof(H2A)=FVAR(2)
 Sof(C7A)=Sof(H7A)=Sof(S3A)=Sof(H5B)=Sof(H6B)=1-FVAR(3)
 Sof(S3)=Sof(C7)=Sof(H7)=Sof(H5A)=Sof(H6A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C21A(H21A), C3A(H3A), C9(H9), C12(H12), C15(H15), C3(H3), C7(H7),
 C5(H5A), C5(H5B), C10(H10), C1(H1A), C1(H1B), C14(H14), C8(H8), C2(H2B),
 C2(H2A), C16(H16), C22(H22), C13(H13), C18(H18), C17(H17), C6(H6B), C6(H6A),
 C21(H21), C4(H4), C20(H20A), C20(H20), C19(H19), C19(H19A), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.48658(2) 0.32464(2) 0.15277(2) 0.02291(7) Uani 1 1 d . . . . .
S3 S 0.77899(9) 0.32671(7) 0.35667(9) 0.0414(3) Uani 0.955(4) 1 d D . P A 5
C7A C 0.7997(16) 0.3207(13) 0.3458(14) 0.0414(3) Uani 0.045(4) 1 d D . P A 6
H7A H 0.7545 0.3446 0.3708 0.050 Uiso 0.045(4) 1 calc R . P A 6
S2 S 0.63327(15) 0.50101(12) 0.37272(18) 0.0473(4) Uani 0.750(4) 1 d D . P B 1
C21A C 0.6187(13) 0.5153(17) 0.372(2) 0.0473(4) Uani 0.250(4) 1 d D . P B 2
H21A H 0.6578 0.4912 0.3388 0.057 Uiso 0.250(4) 1 calc R . P B 2
S1 S 0.55034(10) 0.23710(9) 0.46667(10) 0.0380(3) Uani 0.844(4) 1 d D . P C 3
C3A C 0.5286(14) 0.2331(12) 0.4753(12) 0.0380(3) Uani 0.156(4) 1 d D . P C 4
H3A H 0.5693 0.2664 0.4591 0.046 Uiso 0.156(4) 1 calc R . P C 4
F2 F 0.2017(2) 0.2004(2) 0.1002(3) 0.0850(14) Uani 1 1 d . . . . .
F9 F 0.75433(16) 0.20170(16) -0.05147(18) 0.0413(7) Uani 1 1 d . . . . .
C26 C 0.6694(3) 0.2212(2) -0.0459(3) 0.0317(9) Uani 1 1 d . . . . .
F6 F 0.17828(19) 0.4472(2) 0.1862(2) 0.0707(12) Uani 1 1 d . . . . .
F7 F 0.61817(17) 0.16564(14) -0.07025(18) 0.0390(6) Uani 1 1 d . . . . .
F1 F 0.2134(3) 0.1182(3) 0.1946(3) 0.114(2) Uani 1 1 d . . . . .
F5 F 0.18829(19) 0.34790(18) 0.25303(19) 0.0480(7) Uani 1 1 d . . . . .
O4 O 0.51168(19) 0.42616(16) 0.24774(19) 0.0294(6) Uani 1 1 d . . . . .
C28 C 0.7035(3) 0.4591(2) 0.0350(3) 0.0309(9) Uani 1 1 d . . . . .
O3 O 0.34441(19) 0.37541(17) 0.18479(19) 0.0310(7) Uani 1 1 d . . . . .
F8 F 0.65106(18) 0.27136(15) -0.10666(17) 0.0401(6) Uani 1 1 d . . . . .
O1 O 0.38279(19) 0.22732(15) 0.1324(2) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.8142(3) 0.4624(3) 0.1678(4) 0.0461(13) Uani 1 1 d . . . . .
H9 H 0.7739 0.4392 0.2001 0.055 Uiso 1 1 calc R . . . .
O5 O 0.56753(17) 0.25766(15) 0.05080(19) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.5654(2) 0.41116(18) 0.0506(2) 0.0267(7) Uani 1 1 d . . . . .
N3 N 0.6466(2) 0.42925(19) 0.0858(2) 0.0293(8) Uani 1 1 d . . . . .
C32 C 0.4689(3) 0.4599(2) 0.3019(3) 0.0286(9) Uani 1 1 d . . . . .
N4 N 0.8476(3) 0.5122(2) 0.0306(3) 0.0474(11) Uani 1 1 d . . . . .
C12 C 0.9269(4) 0.5319(3) 0.0705(5) 0.0621(17) Uani 1 1 d . . . . .
H12 H 0.9653 0.5569 0.0378 0.075 Uiso 1 1 calc R . . . .
C29 C 0.5393(3) 0.4210(2) -0.0342(3) 0.0288(9) Uani 1 1 d . . . . .
C15 C 0.4067(3) 0.4123(2) -0.1464(3) 0.0344(10) Uani 1 1 d . . . . .
H15 H 0.4375 0.4367 -0.1869 0.041 Uiso 1 1 calc R . . . .
S1A S 0.3895(5) 0.1504(5) 0.4692(5) 0.0380(3) Uani 0.156(4) 1 d D . P C 4
C3 C 0.4064(5) 0.1677(4) 0.4810(4) 0.0380(3) Uani 0.844(4) 1 d D . P C 3
H3 H 0.3501 0.1478 0.4688 0.046 Uiso 0.844(4) 1 calc R . P C 3
C23 C 0.7890(3) 0.2892(3) 0.2571(3) 0.0414(3) Uani 1 1 d D . . . .
C35 C 0.4513(3) 0.2055(3) 0.4172(3) 0.0380(3) Uani 1 1 d D . . . .
S3A S 0.8816(11) 0.2504(14) 0.2339(14) 0.0414(3) Uani 0.045(4) 1 d D . P A 6
C7 C 0.8766(4) 0.2666(3) 0.2537(4) 0.0414(3) Uani 0.955(4) 1 d D . P A 5
H7 H 0.8971 0.2465 0.2039 0.050 Uiso 0.955(4) 1 calc R . P A 5
C33 C 0.3223(3) 0.4130(2) 0.2472(3) 0.0300(9) Uani 1 1 d . . . . .
C5 C 0.8893(3) 0.3101(3) 0.3901(3) 0.0414(3) Uani 1 1 d D . . . .
H5A H 0.9167 0.3235 0.4447 0.050 Uiso 0.955(4) 1 calc R . P A 5
H5B H 0.9113 0.3238 0.4465 0.050 Uiso 0.045(4) 1 calc R . P A 6
C10 C 0.8973(4) 0.4819(4) 0.2062(5) 0.0681(19) Uani 1 1 d . . . . .
H10 H 0.9144 0.4713 0.2648 0.082 Uiso 1 1 calc R . . . .
C27 C 0.7926(3) 0.4782(2) 0.0811(3) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.5305(3) 0.1991(3) 0.5628(3) 0.0380(3) Uani 1 1 d D . . . .
H1A H 0.5701 0.2026 0.6133 0.046 Uiso 0.844(4) 1 calc R . P C 3
H1B H 0.5754 0.2019 0.6091 0.046 Uiso 0.156(4) 1 calc R . P C 4
F3 F 0.2783(3) 0.1120(2) 0.0804(3) 0.1024(16) Uani 1 1 d . . . . .
F4 F 0.1982(2) 0.44392(17) 0.3276(2) 0.0521(8) Uani 1 1 d . . . . .
C14 C 0.5982(3) 0.4517(3) -0.0895(3) 0.0396(11) Uani 1 1 d . . . . .
H14 H 0.5808 0.4586 -0.1490 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7217(3) 0.2585(2) 0.1068(3) 0.0294(9) Uani 1 1 d . . . . .
H8 H 0.7788 0.2480 0.0922 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4533(3) 0.1637(3) 0.5606(3) 0.0380(3) Uani 1 1 d D . . . .
H2B H 0.4353 0.1460 0.6128 0.046 Uiso 0.156(4) 1 calc R . P C 4
H2A H 0.4344 0.1393 0.6082 0.046 Uiso 0.844(4) 1 calc R . P C 3
C16 C 0.3191(3) 0.3900(2) -0.1683(3) 0.0375(11) Uani 1 1 d . . . . .
H16 H 0.2908 0.3987 -0.2241 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2579(4) 0.1557(3) 0.1418(4) 0.0539(15) Uani 1 1 d . . . . .
C34 C 0.2207(3) 0.4131(3) 0.2544(3) 0.0384(11) Uani 1 1 d . . . . .
C30 C 0.4470(3) 0.3977(2) -0.0631(3) 0.0283(9) Uani 1 1 d . . . . .
C36 C 0.4292(3) 0.2224(2) 0.3245(3) 0.0296(9) Uani 1 1 d . . . . .
C22 C 0.3754(3) 0.4536(2) 0.3059(3) 0.0333(10) Uani 1 1 d . . . . .
H22 H 0.3491 0.4778 0.3496 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6814(3) 0.4712(3) -0.0541(3) 0.0421(12) Uani 1 1 d . . . . .
H13 H 0.7220 0.4918 -0.0885 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3194(3) 0.3425(2) -0.0247(3) 0.0304(9) Uani 1 1 d . . . . .
H18 H 0.2892 0.3190 0.0169 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2752(3) 0.3551(2) -0.1071(3) 0.0352(10) Uani 1 1 d . . . . .
H17 H 0.2166 0.3400 -0.1205 0.042 Uiso 1 1 calc R . . . .
C6 C 0.9309(3) 0.2768(3) 0.3316(3) 0.0414(3) Uani 1 1 d D . . . .
H6B H 0.9913 0.2671 0.3447 0.050 Uiso 0.045(4) 1 calc R . P A 6
H6A H 0.9898 0.2617 0.3408 0.050 Uiso 0.955(4) 1 calc R . P A 5
C25 C 0.6502(3) 0.2480(2) 0.0447(3) 0.0271(9) Uani 1 1 d . . . . .
O6 O 0.63808(19) 0.30478(16) 0.21647(19) 0.0299(6) Uani 1 1 d . . . . .
S2A S 0.4765(5) 0.5681(5) 0.4198(6) 0.0473(4) Uani 0.250(4) 1 d D . P B 2
C21 C 0.4913(7) 0.5734(6) 0.4138(7) 0.0473(4) Uani 0.750(4) 1 d D . P B 1
H21 H 0.4342 0.5923 0.4133 0.057 Uiso 0.750(4) 1 calc R . P B 1
N1 N 0.4043(2) 0.36276(18) -0.0024(2) 0.0270(7) Uani 1 1 d . . . . .
C24 C 0.7113(3) 0.2847(2) 0.1918(3) 0.0277(9) Uani 1 1 d . . . . .
C37 C 0.3395(3) 0.1942(2) 0.1863(3) 0.0345(10) Uani 1 1 d . . . . .
C4 C 0.3566(3) 0.1878(2) 0.2757(3) 0.0354(10) Uani 1 1 d . . . . .
H4 H 0.3191 0.1596 0.3058 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5210(4) 0.5085(3) 0.3618(3) 0.0473(4) Uani 1 1 d D . . . .
C20 C 0.5710(4) 0.5975(3) 0.4626(3) 0.0473(4) Uani 1 1 d D . . . .
H20A H 0.5731 0.6358 0.5008 0.057 Uiso 0.250(4) 1 calc R . P B 2
H20 H 0.5704 0.6324 0.5053 0.057 Uiso 0.750(4) 1 calc R . P B 1
C19 C 0.6452(4) 0.5673(3) 0.4435(3) 0.0473(4) Uani 1 1 d D . . . .
H19 H 0.7010 0.5822 0.4682 0.057 Uiso 0.750(4) 1 calc R . P B 1
H19A H 0.7026 0.5764 0.4693 0.057 Uiso 0.250(4) 1 calc R . P B 2
C11 C 0.9548(4) 0.5174(4) 0.1561(5) 0.076(2) Uani 1 1 d . . . . .
H11 H 1.0113 0.5311 0.1803 0.091 Uiso 1 1 calc R . . . .
O2 O 0.4782(2) 0.26670(17) 0.29132(19) 0.0335(7) 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
Pr1 O4 2.416(3) . ?
Pr1 O3 2.438(3) . ?
Pr1 O1 2.415(3) . ?
Pr1 O5 2.426(3) . ?
Pr1 N2 2.623(3) . ?
Pr1 O6 2.420(3) . ?
Pr1 N1 2.667(3) . ?
Pr1 O2 2.399(3) . ?
S3 C23 1.699(5) . ?
S3 C5 1.718(5) . ?
C7A H7A 0.9300 . ?
C7A C23 1.48(2) . ?
C7A C5 1.46(2) . ?
S2 C31 1.687(6) . ?
S2 C19 1.655(5) . ?
C21A H21A 0.9300 . ?
C21A C31 1.469(19) . ?
C21A C19 1.499(18) . ?
S1 C35 1.713(5) . ?
S1 C1 1.688(5) . ?
C3A H3A 0.9300 . ?
C3A C35 1.488(19) . ?
C3A C1 1.482(19) . ?
F2 C38 1.315(7) . ?
F9 C26 1.341(5) . ?
C26 F7 1.335(5) . ?
C26 F8 1.338(5) . ?
C26 C25 1.529(6) . ?
F6 C34 1.335(5) . ?
F1 C38 1.308(7) . ?
F5 C34 1.327(6) . ?
O4 C32 1.269(5) . ?
C28 N3 1.336(5) . ?
C28 C27 1.497(7) . ?
C28 C13 1.389(7) . ?
O3 C33 1.260(5) . ?
O1 C37 1.266(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(7) . ?
C9 C27 1.366(7) . ?
O5 C25 1.269(5) . ?
N2 N3 1.331(5) . ?
N2 C29 1.331(6) . ?
C32 C22 1.419(6) . ?
C32 C31 1.470(6) . ?
N4 C12 1.340(7) . ?
N4 C27 1.347(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.363(9) . ?
C29 C14 1.408(6) . ?
C29 C30 1.484(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(7) . ?
C15 C30 1.384(6) . ?
S1A C35 1.650(9) . ?
S1A C2 1.636(8) . ?
C3 H3 0.9300 . ?
C3 C35 1.430(8) . ?
C3 C2 1.348(8) . ?
C23 S3A 1.643(14) . ?
C23 C7 1.393(8) . ?
C23 C24 1.464(6) . ?
C35 C36 1.459(6) . ?
S3A C6 1.678(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(6) . ?
C33 C34 1.545(6) . ?
C33 C22 1.376(6) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.302(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(8) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.339(7) . ?
F3 C38 1.309(8) . ?
F4 C34 1.333(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.366(7) . ?
C8 H8 0.9300 . ?
C8 C25 1.378(5) . ?
C8 C24 1.413(6) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.366(7) . ?
C38 C37 1.530(7) . ?
C30 N1 1.351(5) . ?
C36 C4 1.422(6) . ?
C36 O2 1.255(5) . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.388(6) . ?
C18 N1 1.345(5) . ?
C17 H17 0.9300 . ?
C6 H6B 0.9300 . ?
C6 H6A 0.9300 . ?
O6 C24 1.257(5) . ?
S2A C31 1.619(10) . ?
S2A C20 1.606(8) . ?
C21 H21 0.9300 . ?
C21 C31 1.552(12) . ?
C21 C20 1.424(11) . ?
C37 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.312(8) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C11 H11 0.9300 . ?

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
O4 Pr1 O3 69.82(10) . . ?
O4 Pr1 O5 137.95(9) . . ?
O4 Pr1 N2 78.92(10) . . ?
O4 Pr1 O6 78.19(10) . . ?
O4 Pr1 N1 110.58(10) . . ?
O3 Pr1 N2 109.23(10) . . ?
O3 Pr1 N1 74.40(10) . . ?
O1 Pr1 O4 138.21(10) . . ?
O1 Pr1 O3 75.96(10) . . ?
O1 Pr1 O5 82.95(10) . . ?
O1 Pr1 N2 136.29(10) . . ?
O1 Pr1 O6 120.38(10) . . ?
O1 Pr1 N1 81.53(10) . . ?
O5 Pr1 O3 147.12(9) . . ?
O5 Pr1 N2 70.12(10) . . ?
O5 Pr1 N1 77.80(10) . . ?
N2 Pr1 N1 59.96(11) . . ?
O6 Pr1 O3 142.30(10) . . ?
O6 Pr1 O5 70.46(9) . . ?
O6 Pr1 N2 82.76(10) . . ?
O6 Pr1 N1 137.57(10) . . ?
O2 Pr1 O4 81.46(10) . . ?
O2 Pr1 O3 83.15(10) . . ?
O2 Pr1 O1 71.15(10) . . ?
O2 Pr1 O5 113.64(11) . . ?
O2 Pr1 N2 151.16(10) . . ?
O2 Pr1 O6 72.65(10) . . ?
O2 Pr1 N1 148.14(10) . . ?
C23 S3 C5 91.3(3) . . ?
C23 C7A H7A 123.7 . . ?
C5 C7A H7A 123.7 . . ?
C5 C7A C23 112.6(17) . . ?
C19 S2 C31 92.6(3) . . ?
C31 C21A H21A 125.5 . . ?
C31 C21A C19 109.0(14) . . ?
C19 C21A H21A 125.5 . . ?
C1 S1 C35 90.9(2) . . ?
C35 C3A H3A 125.3 . . ?
C1 C3A H3A 125.3 . . ?
C1 C3A C35 109.4(15) . . ?
F9 C26 C25 114.5(3) . . ?
F7 C26 F9 107.1(4) . . ?
F7 C26 F8 106.9(3) . . ?
F7 C26 C25 111.1(4) . . ?
F8 C26 F9 106.5(4) . . ?
F8 C26 C25 110.4(4) . . ?
C32 O4 Pr1 137.1(3) . . ?
N3 C28 C27 115.1(4) . . ?
N3 C28 C13 122.2(4) . . ?
C13 C28 C27 122.7(4) . . ?
C33 O3 Pr1 132.5(3) . . ?
C37 O1 Pr1 131.4(3) . . ?
C10 C9 H9 120.8 . . ?
C27 C9 H9 120.8 . . ?
C27 C9 C10 118.4(5) . . ?
C25 O5 Pr1 132.7(3) . . ?
N3 N2 Pr1 111.7(2) . . ?
C29 N2 Pr1 124.0(3) . . ?
C29 N2 N3 122.0(3) . . ?
N2 N3 C28 119.3(4) . . ?
O4 C32 C22 123.6(4) . . ?
O4 C32 C31 116.5(4) . . ?
C22 C32 C31 119.8(4) . . ?
C12 N4 C27 116.2(5) . . ?
N4 C12 H12 118.0 . . ?
N4 C12 C11 124.0(5) . . ?
C11 C12 H12 118.0 . . ?
N2 C29 C14 120.0(4) . . ?
N2 C29 C30 115.3(4) . . ?
C14 C29 C30 124.7(4) . . ?
C16 C15 H15 120.7 . . ?
C30 C15 H15 120.7 . . ?
C30 C15 C16 118.6(4) . . ?
C2 S1A C35 90.2(4) . . ?
C35 C3 H3 123.1 . . ?
C2 C3 H3 123.1 . . ?
C2 C3 C35 113.7(6) . . ?
C7A C23 S3A 111.0(11) . . ?
C7 C23 S3 109.1(4) . . ?
C7 C23 C24 130.8(5) . . ?
C24 C23 S3 120.1(4) . . ?
C24 C23 C7A 131.2(10) . . ?
C24 C23 S3A 117.7(7) . . ?
C3A C35 S1A 112.2(9) . . ?
C3 C35 S1 108.8(4) . . ?
C3 C35 C36 134.0(5) . . ?
C36 C35 S1 117.3(3) . . ?
C36 C35 C3A 126.4(9) . . ?
C36 C35 S1A 121.4(4) . . ?
C23 S3A C6 89.2(8) . . ?
C23 C7 H7 123.0 . . ?
C6 C7 C23 113.9(6) . . ?
C6 C7 H7 123.0 . . ?
O3 C33 C34 113.0(4) . . ?
O3 C33 C22 129.0(4) . . ?
C22 C33 C34 118.0(4) . . ?
S3 C5 H5A 123.2 . . ?
C7A C5 H5B 128.3 . . ?
C6 C5 S3 113.5(4) . . ?
C6 C5 C7A 103.4(10) . . ?
C6 C5 H5A 123.2 . . ?
C6 C5 H5B 128.3 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C27 C28 121.5(4) . . ?
N4 C27 C28 114.7(4) . . ?
N4 C27 C9 123.9(5) . . ?
S1 C1 H1A 122.7 . . ?
C3A C1 H1B 127.7 . . ?
C2 C1 S1 114.6(4) . . ?
C2 C1 C3A 104.6(9) . . ?
C2 C1 H1A 122.7 . . ?
C2 C1 H1B 127.7 . . ?
C29 C14 H14 120.7 . . ?
C13 C14 C29 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C25 C8 H8 118.8 . . ?
C25 C8 C24 122.3(4) . . ?
C24 C8 H8 118.8 . . ?
S1A C2 H2B 118.8 . . ?
C3 C2 H2A 124.1 . . ?
C1 C2 S1A 122.3(5) . . ?
C1 C2 C3 111.9(5) . . ?
C1 C2 H2B 118.8 . . ?
C1 C2 H2A 124.1 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
F2 C38 C37 111.0(4) . . ?
F1 C38 F2 107.7(5) . . ?
F1 C38 F3 105.7(5) . . ?
F1 C38 C37 114.8(5) . . ?
F3 C38 F2 104.1(5) . . ?
F3 C38 C37 112.7(5) . . ?
F6 C34 C33 110.2(4) . . ?
F5 C34 F6 106.8(4) . . ?
F5 C34 C33 111.2(4) . . ?
F5 C34 F4 107.3(4) . . ?
F4 C34 F6 107.7(4) . . ?
F4 C34 C33 113.2(4) . . ?
C15 C30 C29 121.9(4) . . ?
N1 C30 C29 115.7(4) . . ?
N1 C30 C15 122.4(4) . . ?
C4 C36 C35 119.9(4) . . ?
O2 C36 C35 116.9(4) . . ?
O2 C36 C4 123.2(4) . . ?
C32 C22 H22 118.9 . . ?
C33 C22 C32 122.3(4) . . ?
C33 C22 H22 118.9 . . ?
C28 C13 H13 121.0 . . ?
C14 C13 C28 117.9(4) . . ?
C14 C13 H13 121.0 . . ?
C17 C18 H18 118.6 . . ?
N1 C18 H18 118.6 . . ?
N1 C18 C17 122.7(4) . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
S3A C6 H6B 118.2 . . ?
C7 C6 H6A 124.0 . . ?
C5 C6 S3A 123.7(6) . . ?
C5 C6 C7 112.0(5) . . ?
C5 C6 H6B 118.2 . . ?
C5 C6 H6A 124.0 . . ?
O5 C25 C26 112.7(3) . . ?
O5 C25 C8 129.4(4) . . ?
C8 C25 C26 117.9(4) . . ?
C24 O6 Pr1 138.2(3) . . ?
C20 S2A C31 93.8(5) . . ?
C31 C21 H21 127.7 . . ?
C20 C21 H21 127.7 . . ?
C20 C21 C31 104.6(8) . . ?
C30 N1 Pr1 122.2(3) . . ?
C18 N1 Pr1 119.7(3) . . ?
C18 N1 C30 117.9(4) . . ?
C8 C24 C23 119.7(4) . . ?
O6 C24 C23 116.3(4) . . ?
O6 C24 C8 124.1(4) . . ?
O1 C37 C38 112.8(4) . . ?
O1 C37 C4 129.3(4) . . ?
C4 C37 C38 117.9(4) . . ?
C36 C4 H4 118.6 . . ?
C37 C4 C36 122.9(4) . . ?
C37 C4 H4 118.6 . . ?
C21A C31 C32 126.0(9) . . ?
C21A C31 S2A 110.2(9) . . ?
C32 C31 S2 118.5(4) . . ?
C32 C31 S2A 123.5(5) . . ?
C32 C31 C21 130.7(6) . . ?
C21 C31 S2 110.6(5) . . ?
S2A C20 H20A 120.0 . . ?
C21 C20 H20 122.1 . . ?
C19 C20 S2A 119.9(5) . . ?
C19 C20 C21 115.9(6) . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20 122.1 . . ?
S2 C19 H19 122.1 . . ?
C21A C19 H19A 127.0 . . ?
C20 C19 S2 115.7(4) . . ?
C20 C19 C21A 106.0(9) . . ?
C20 C19 H19 122.1 . . ?
C20 C19 H19A 127.0 . . ?
C12 C11 C10 118.5(6) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C36 O2 Pr1 138.2(3) . . ?

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 O4 C32 C22 -16.4(7) . . . . ?
Pr1 O4 C32 C31 164.8(3) . . . . ?
Pr1 O3 C33 C34 -162.0(3) . . . . ?
Pr1 O3 C33 C22 19.5(7) . . . . ?
Pr1 O1 C37 C38 158.9(3) . . . . ?
Pr1 O1 C37 C4 -22.2(7) . . . . ?
Pr1 O5 C25 C26 -161.9(3) . . . . ?
Pr1 O5 C25 C8 17.9(7) . . . . ?
Pr1 N2 N3 C28 164.6(3) . . . . ?
Pr1 N2 C29 C14 -161.8(3) . . . . ?
Pr1 N2 C29 C30 18.2(5) . . . . ?
Pr1 O6 C24 C23 173.4(3) . . . . ?
Pr1 O6 C24 C8 -7.0(7) . . . . ?
S3 C23 C7 C6 3.1(6) . . . . ?
S3 C23 C24 C8 175.0(3) . . . . ?
S3 C23 C24 O6 -5.3(6) . . . . ?
S3 C5 C6 C7 3.6(6) . . . . ?
C7A C23 S3A C6 -2.0(14) . . . . ?
C7A C23 C24 C8 172.6(12) . . . . ?
C7A C23 C24 O6 -7.7(13) . . . . ?
C7A C5 C6 S3A -4.0(19) . . . . ?
S1 C35 C36 C4 168.8(4) . . . . ?
S1 C35 C36 O2 -9.4(6) . . . . ?
S1 C1 C2 C3 -1.6(7) . . . . ?
C3A C35 C36 C4 175.4(11) . . . . ?
C3A C35 C36 O2 -2.9(11) . . . . ?
C3A C1 C2 S1A 12.5(12) . . . . ?
F2 C38 C37 O1 -60.4(7) . . . . ?
F2 C38 C37 C4 120.6(6) . . . . ?
F9 C26 C25 O5 -171.8(4) . . . . ?
F9 C26 C25 C8 8.4(6) . . . . ?
F7 C26 C25 O5 -50.4(5) . . . . ?
F7 C26 C25 C8 129.8(4) . . . . ?
F1 C38 C37 O1 177.1(5) . . . . ?
F1 C38 C37 C4 -1.9(8) . . . . ?
O4 C32 C22 C33 -3.8(7) . . . . ?
O4 C32 C31 S2 -15.5(6) . . . . ?
O4 C32 C31 C21A -8(2) . . . . ?
O4 C32 C31 S2A 166.0(5) . . . . ?
O4 C32 C31 C21 158.3(7) . . . . ?
O3 C33 C34 F6 -68.8(5) . . . . ?
O3 C33 C34 F5 49.6(5) . . . . ?
O3 C33 C34 F4 170.5(4) . . . . ?
O3 C33 C22 C32 1.6(7) . . . . ?
F8 C26 C25 O5 68.0(5) . . . . ?
F8 C26 C25 C8 -111.8(4) . . . . ?
O1 C37 C4 C36 2.7(8) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
N2 C29 C14 C13 -0.3(7) . . . . ?
N2 C29 C30 C15 171.8(4) . . . . ?
N2 C29 C30 N1 -6.7(5) . . . . ?
N3 C28 C27 C9 3.1(6) . . . . ?
N3 C28 C27 N4 -176.2(4) . . . . ?
N3 C28 C13 C14 0.3(7) . . . . ?
N3 N2 C29 C14 -0.3(6) . . . . ?
N3 N2 C29 C30 179.7(3) . . . . ?
N4 C12 C11 C10 -1.8(11) . . . . ?
C12 N4 C27 C28 178.1(5) . . . . ?
C12 N4 C27 C9 -1.2(8) . . . . ?
C29 N2 N3 C28 1.0(6) . . . . ?
C29 C14 C13 C28 0.3(7) . . . . ?
C29 C30 N1 Pr1 -7.0(5) . . . . ?
C29 C30 N1 C18 178.0(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C15 C30 N1 Pr1 174.5(3) . . . . ?
C15 C30 N1 C18 -0.5(6) . . . . ?
S1A C35 C36 C4 -4.2(8) . . . . ?
S1A C35 C36 O2 177.6(5) . . . . ?
C3 C35 C36 C4 -12.9(9) . . . . ?
C3 C35 C36 O2 168.8(6) . . . . ?
C23 S3 C5 C6 -1.6(4) . . . . ?
C23 C7A C5 C6 2.0(16) . . . . ?
C23 S3A C6 C5 3.9(18) . . . . ?
C23 C7 C6 C5 -4.4(7) . . . . ?
C35 S1 C1 C2 0.0(4) . . . . ?
C35 C3A C1 C2 -9.0(14) . . . . ?
C35 S1A C2 C1 -9.6(7) . . . . ?
C35 C3 C2 C1 2.8(8) . . . . ?
C35 C36 C4 C37 -171.2(4) . . . . ?
C35 C36 O2 Pr1 -177.6(3) . . . . ?
S3A C23 C24 C8 -10.5(14) . . . . ?
S3A C23 C24 O6 169.1(13) . . . . ?
C7 C23 C24 C8 -5.3(8) . . . . ?
C7 C23 C24 O6 174.3(5) . . . . ?
C5 S3 C23 C7 -0.9(4) . . . . ?
C5 S3 C23 C24 178.9(4) . . . . ?
C5 C7A C23 S3A 0.4(16) . . . . ?
C5 C7A C23 C24 177.4(8) . . . . ?
C10 C9 C27 C28 -179.7(5) . . . . ?
C10 C9 C27 N4 -0.4(8) . . . . ?
C27 C28 N3 N2 179.3(4) . . . . ?
C27 C28 C13 C14 180.0(4) . . . . ?
C27 C9 C10 C11 1.0(10) . . . . ?
C27 N4 C12 C11 2.3(9) . . . . ?
C1 S1 C35 C3 1.5(5) . . . . ?
C1 S1 C35 C36 -179.8(4) . . . . ?
C1 C3A C35 S1A 3.4(14) . . . . ?
C1 C3A C35 C36 -176.1(8) . . . . ?
F3 C38 C37 O1 56.0(6) . . . . ?
F3 C38 C37 C4 -123.0(5) . . . . ?
C14 C29 C30 C15 -8.2(7) . . . . ?
C14 C29 C30 N1 173.3(4) . . . . ?
C2 S1A C35 C3A 2.6(9) . . . . ?
C2 S1A C35 C36 -177.9(5) . . . . ?
C2 C3 C35 S1 -2.8(7) . . . . ?
C2 C3 C35 C36 178.8(5) . . . . ?
C16 C15 C30 C29 -178.7(4) . . . . ?
C16 C15 C30 N1 -0.3(7) . . . . ?
C38 C37 C4 C36 -178.5(5) . . . . ?
C34 C33 C22 C32 -176.8(4) . . . . ?
C30 C29 C14 C13 179.6(4) . . . . ?
C30 C15 C16 C17 0.8(7) . . . . ?
C22 C32 C31 S2 165.7(4) . . . . ?
C22 C32 C31 C21A 173(2) . . . . ?
C22 C32 C31 S2A -12.9(8) . . . . ?
C22 C32 C31 C21 -20.6(9) . . . . ?
C22 C33 C34 F6 109.9(5) . . . . ?
C22 C33 C34 F5 -131.8(4) . . . . ?
C22 C33 C34 F4 -10.9(6) . . . . ?
C13 C28 N3 N2 -1.0(6) . . . . ?
C13 C28 C27 C9 -176.5(5) . . . . ?
C13 C28 C27 N4 4.2(6) . . . . ?
C17 C18 N1 Pr1 -174.2(3) . . . . ?
C17 C18 N1 C30 0.9(6) . . . . ?
C25 C8 C24 C23 175.0(4) . . . . ?
C25 C8 C24 O6 -4.7(7) . . . . ?
S2A C20 C19 C21A 7.8(18) . . . . ?
C21 C20 C19 S2 -5.6(9) . . . . ?
N1 C18 C17 C16 -0.4(7) . . . . ?
C24 C23 S3A C6 -179.5(6) . . . . ?
C24 C23 C7 C6 -176.6(5) . . . . ?
C24 C8 C25 C26 178.5(4) . . . . ?
C24 C8 C25 O5 -1.2(7) . . . . ?
C4 C36 O2 Pr1 4.2(7) . . . . ?
C31 S2 C19 C20 0.1(5) . . . . ?
C31 C21A C19 C20 -10(3) . . . . ?
C31 C32 C22 C33 174.9(4) . . . . ?
C31 S2A C20 C19 -2.3(7) . . . . ?
C31 C21 C20 C19 8.4(10) . . . . ?
C20 S2A C31 C21A -4.4(18) . . . . ?
C20 S2A C31 C32 -179.1(5) . . . . ?
C20 C21 C31 S2 -7.9(9) . . . . ?
C20 C21 C31 C32 177.9(5) . . . . ?
C19 S2 C31 C32 179.7(4) . . . . ?
C19 S2 C31 C21 4.7(6) . . . . ?
C19 C21A C31 C32 -176.3(11) . . . . ?
C19 C21A C31 S2A 9(3) . . . . ?
O2 C36 C4 C37 7.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
