# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2_F
_database_code_depnum_ccdc_archive 'CCDC 1830421'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 F4 Gd N5 O15 S'
_chemical_formula_weight         1242.39

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2563(7)
_cell_length_b                   14.5337(8)
_cell_length_c                   16.3077(9)
_cell_angle_alpha                74.841(2)
_cell_angle_beta                 89.676(2)
_cell_angle_gamma                61.641(2)
_cell_volume                     2841.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    50497
_cell_measurement_theta_min      1.306
_cell_measurement_theta_max      25.074

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1274
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.814


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            50497
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10070
_reflns_number_gt                8993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+0.3100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10070
_refine_ls_number_parameters     679
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.80298(2) 0.39373(2) 0.27321(2) 0.03245(8) Uani 1 1 d . . . . .
S1 S 0.92827(9) 0.09576(9) 0.30111(9) 0.0603(3) Uani 1 1 d . . . . .
O5 O 0.6994(2) 0.3507(2) 0.18920(17) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.7302(2) 0.3416(2) 0.40143(19) 0.0508(7) Uani 1 1 d . . . . .
O11 O 0.94621(19) 0.3476(2) 0.38118(18) 0.0453(6) Uani 1 1 d . . . . .
O6 O 0.7079(2) 0.5354(2) 0.13456(17) 0.0463(6) Uani 1 1 d . . . . .
O12 O 0.76104(19) 0.5339(2) 0.34728(18) 0.0446(6) Uani 1 1 d . . . . .
N2 N 0.5726(3) 0.6029(3) 0.0265(2) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.529532 0.587029 0.004384 0.063 Uiso 1 1 calc R U . . .
O3 O 0.6051(2) 0.5147(2) 0.27206(18) 0.0500(7) Uani 1 1 d . . . . .
O8 O 0.9222(2) 0.3446(2) 0.1688(2) 0.0609(8) Uani 1 1 d . . . . .
N4 N 0.8316(2) 0.6038(3) 0.4212(2) 0.0467(8) Uani 1 1 d . . . . .
H4 H 0.887963 0.587018 0.453951 0.056 Uiso 1 1 calc R U . . .
N1 N 0.4864(3) 0.5915(3) 0.3582(3) 0.0525(9) Uani 1 1 d . U . . .
H1 H 0.470677 0.578382 0.409446 0.063 Uiso 1 1 calc R U . . .
O13 O 0.9009(2) 0.2008(2) 0.31893(19) 0.0524(7) Uani 1 1 d . . . . .
O9 O 0.8847(2) 0.5136(2) 0.22080(19) 0.0546(7) Uani 1 1 d . U . . .
N3 N 0.9223(3) 0.5949(3) 0.0964(3) 0.0628(10) Uani 1 1 d . U . . .
H3 H 0.951309 0.582583 0.051312 0.075 Uiso 1 1 calc R U . . .
O10 O 1.0235(2) 0.4192(3) 0.4439(2) 0.0699(10) Uani 1 1 d . U . . .
O1 O 0.6153(3) 0.4108(3) 0.4900(3) 0.1158(18) Uani 1 1 d . U . . .
C32 C 0.6474(3) 0.7513(4) 0.3579(3) 0.0640(13) Uani 1 1 d . U . . .
H32 H 0.635964 0.705754 0.333447 0.077 Uiso 1 1 calc R U . . .
O1S O 0.8666(3) 0.1246(3) 0.5264(3) 0.0939(12) Uani 1 1 d . . . . .
H1S H 0.822919 0.190197 0.497411 0.141 Uiso 1 1 d R U . . .
H2S H 0.945203 0.085163 0.523505 0.141 Uiso 1 1 d R U . . .
O4 O 0.5505(3) 0.4247(3) 0.0956(2) 0.0807(11) Uani 1 1 d . U . . .
C2 C 0.5759(3) 0.5119(3) 0.3426(3) 0.0432(9) Uani 1 1 d . U . . .
C3 C 0.4142(3) 0.6947(3) 0.3009(3) 0.0491(9) Uani 1 1 d . U . . .
F2 F 0.5256(4) 1.0055(3) -0.1427(3) 0.1450(19) Uani 1 1 d . U . . .
C10 C 0.6393(3) 0.5281(3) 0.0959(2) 0.0409(8) Uani 1 1 d . U . . .
C1 C 0.6453(4) 0.4127(4) 0.4197(3) 0.0596(12) Uani 1 1 d . U . . .
C9 C 0.6270(3) 0.4246(3) 0.1292(3) 0.0484(10) Uani 1 1 d . U . . .
F1 F 0.1957(3) 0.9949(3) 0.1448(3) 0.1408(18) Uani 1 1 d . U . . .
C27 C 0.7438(3) 0.7115(3) 0.4070(3) 0.0472(9) Uani 1 1 d . U . . .
F4 F 0.5044(3) 1.0267(2) 0.3692(3) 0.1260(16) Uani 1 1 d . U . . .
C25 C 0.9477(3) 0.4204(3) 0.4083(3) 0.0433(9) Uani 1 1 d . U . . .
O2S O 0.9197(3) 0.9065(4) 0.5123(3) 0.1082(14) Uani 1 1 d . . . . .
H3S H 0.942826 0.840376 0.541830 0.162 Uiso 1 1 d R U . . .
H4S H 0.886390 0.971056 0.535046 0.162 Uiso 1 1 d R U . . .
C8 C 0.4357(4) 0.7353(4) 0.2209(3) 0.0635(12) Uani 1 1 d . U . . .
H8 H 0.499822 0.693332 0.202282 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5635(3) 0.7064(3) -0.0158(3) 0.0538(10) Uani 1 1 d . U . . .
C18 C 0.9150(3) 0.5124(4) 0.1510(3) 0.0547(10) Uani 1 1 d . U . . .
C19 C 0.8871(4) 0.7001(4) 0.1054(3) 0.0583(11) Uani 1 1 d . U . . .
C17 C 0.9454(4) 0.4111(4) 0.1215(4) 0.0737(15) Uani 1 1 d . U . . .
C26 C 0.8368(3) 0.5259(3) 0.3898(2) 0.0396(8) Uani 1 1 d . U . . .
C4 C 0.3199(4) 0.7588(4) 0.3284(3) 0.0663(12) Uani 1 1 d . U . . .
H4A H 0.306128 0.732952 0.383020 0.080 Uiso 1 1 calc R U . . .
F3 F 0.7889(4) 1.0090(3) 0.1193(3) 0.1277(15) Uani 1 1 d . U . . .
C7 C 0.3626(4) 0.8375(4) 0.1687(4) 0.0768(14) Uani 1 1 d . U . . .
H7 H 0.377293 0.865770 0.115242 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8237(4) 0.7385(4) 0.1662(4) 0.0749(14) Uani 1 1 d . U . . .
H24 H 0.803623 0.693471 0.204696 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5678(4) 0.8571(4) 0.3445(4) 0.0767(15) Uani 1 1 d . U . . .
H31 H 0.503190 0.884457 0.309925 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4827(5) 0.8666(5) -0.1342(4) 0.093(2) Uani 1 1 d . U . . .
H13 H 0.436923 0.906773 -0.185897 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2682(5) 0.8966(4) 0.1970(4) 0.0841(16) Uani 1 1 d . U . . .
C12 C 0.4958(4) 0.7666(4) -0.0907(3) 0.0707(13) Uani 1 1 d . U . . .
H12 H 0.457803 0.739189 -0.112658 0.085 Uiso 1 1 calc R U . . .
C16 C 0.6170(5) 0.7483(5) 0.0170(4) 0.098(2) Uani 1 1 d . U . . .
H16 H 0.664104 0.707643 0.068080 0.118 Uiso 1 1 calc R U . . .
C28 C 0.7600(4) 0.7791(4) 0.4445(4) 0.0674(14) Uani 1 1 d . U . . .
H28 H 0.824505 0.752421 0.478928 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8192(5) 0.9087(5) 0.1131(4) 0.0849(16) Uani 1 1 d . U . . .
C21 C 0.8822(6) 0.8729(5) 0.0536(4) 0.0929(18) Uani 1 1 d . U . . .
H21 H 0.902816 0.918398 0.016345 0.111 Uiso 1 1 calc R U . . .
C33 C 0.8085(5) 0.0855(5) 0.3066(4) 0.0846(17) Uani 1 1 d . . . . .
H33A H 0.821411 0.018974 0.295563 0.127 Uiso 1 1 calc R U . . .
H33B H 0.787662 0.085038 0.362713 0.127 Uiso 1 1 calc R U . . .
H33C H 0.751873 0.146880 0.264421 0.127 Uiso 1 1 calc R U . . .
C5 C 0.2468(4) 0.8592(4) 0.2769(4) 0.0872(17) Uani 1 1 d . U . . .
H5 H 0.183047 0.901923 0.295662 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7902(5) 0.8422(5) 0.1702(4) 0.0835(16) Uani 1 1 d . U . . .
H23 H 0.747877 0.867485 0.211456 0.100 Uiso 1 1 calc R U . . .
C30 C 0.5848(4) 0.9210(4) 0.3825(4) 0.0822(16) Uani 1 1 d . U . . .
C20 C 0.9162(5) 0.7676(5) 0.0480(4) 0.0842(16) Uani 1 1 d . U . . .
H20 H 0.957844 0.743192 0.006185 0.101 Uiso 1 1 calc R U . . .
C29 C 0.6803(4) 0.8855(4) 0.4305(4) 0.0837(18) Uani 1 1 d . U . . .
H29 H 0.691199 0.932572 0.453248 0.100 Uiso 1 1 calc R U . . .
C34 C 0.9293(5) 0.1206(5) 0.1884(4) 0.0816(16) Uani 1 1 d . . . . .
H34A H 0.946655 0.055064 0.173673 0.122 Uiso 1 1 calc R U . . .
H34B H 0.859618 0.177854 0.158934 0.122 Uiso 1 1 calc R U . . .
H34C H 0.982268 0.142306 0.171809 0.122 Uiso 1 1 calc R U . . .
C15 C 0.6015(6) 0.8512(5) -0.0254(5) 0.120(3) Uani 1 1 d . U . . .
H15 H 0.635175 0.881610 -0.001900 0.144 Uiso 1 1 calc R U . . .
C14 C 0.5372(5) 0.9066(5) -0.1010(5) 0.099(2) Uani 1 1 d . U . . .
O7 O 0.9865(6) 0.4044(4) 0.0558(4) 0.159(3) Uani 1 1 d . U . . .
N5 N 0.2679(5) 0.4423(5) 0.2723(4) 0.1075(13) Uani 1 1 d . U . . .
C41 C 0.2445(10) 0.6475(9) 0.0554(7) 0.176(4) Uani 1 1 d D U . . .
H41A H 0.297578 0.599795 0.026683 0.212 Uiso 1 1 calc R U . . .
H41B H 0.175306 0.657770 0.035253 0.212 Uiso 1 1 calc R U . . .
C40 C 0.2696(10) 0.5892(9) 0.1471(7) 0.161(4) Uani 1 1 d . U . . .
H40A H 0.345954 0.560033 0.163223 0.193 Uiso 1 1 calc R U . . .
H40B H 0.231990 0.643255 0.177059 0.193 Uiso 1 1 calc R U . . .
C36 C 0.1220(7) 0.6089(7) 0.3093(6) 0.143(3) Uani 1 1 d . U . . .
H36A H 0.072633 0.581238 0.305938 0.172 Uiso 1 1 calc R U . . .
H36B H 0.114963 0.656291 0.252591 0.172 Uiso 1 1 calc R U . . .
C43 C 0.3882(6) 0.3725(7) 0.2944(6) 0.126(2) Uani 1 1 d . U . . .
H43A H 0.412895 0.327723 0.255680 0.151 Uiso 1 1 calc R U . . .
H43B H 0.418488 0.421087 0.281658 0.151 Uiso 1 1 calc R U . . .
C44 C 0.4354(6) 0.2989(7) 0.3826(7) 0.124(2) Uani 1 1 d . U . . .
H44A H 0.400843 0.254517 0.398727 0.149 Uiso 1 1 calc R U . . .
H44B H 0.419881 0.343057 0.421566 0.149 Uiso 1 1 calc R U . . .
C37 C 0.0862(9) 0.6754(8) 0.3664(7) 0.187(5) Uani 1 1 d D U . . .
H37A H 0.069702 0.634702 0.416077 0.224 Uiso 1 1 calc R U . . .
H37B H 0.147950 0.679251 0.386206 0.224 Uiso 1 1 calc R U . . .
C39 C 0.2477(8) 0.5048(7) 0.1796(7) 0.156(3) Uani 1 1 d . U . . .
H39A H 0.286649 0.450999 0.149696 0.187 Uiso 1 1 calc R U . . .
H39B H 0.171810 0.534360 0.160971 0.187 Uiso 1 1 calc R U . . .
C38 C 0.0016(8) 0.7800(7) 0.3434(7) 0.183(5) Uani 1 1 d D U . . .
H38A H -0.008193 0.808979 0.391310 0.275 Uiso 1 1 calc R U . . .
H38B H 0.016321 0.824677 0.296340 0.275 Uiso 1 1 calc R U . . .
H38C H -0.062599 0.779746 0.326468 0.275 Uiso 1 1 calc R U . . .
C42 C 0.2402(12) 0.7468(10) 0.0282(8) 0.231(7) Uani 1 1 d D U . . .
H42A H 0.222973 0.774498 -0.033120 0.347 Uiso 1 1 calc R U . . .
H42B H 0.185867 0.796930 0.053654 0.347 Uiso 1 1 calc R U . . .
H42C H 0.308791 0.738645 0.045039 0.347 Uiso 1 1 calc R U . . .
C35 C 0.2277(5) 0.5189(5) 0.3280(5) 0.1075(13) Uani 1 1 d . U . . .
H35A H 0.235454 0.474488 0.386148 0.129 Uiso 1 1 calc R U . . .
H35B H 0.276565 0.547742 0.328433 0.129 Uiso 1 1 calc R U . . .
C46 C 0.6019(7) 0.1600(7) 0.4808(7) 0.142(3) Uani 1 1 d . U . . .
H46A H 0.677983 0.114868 0.482607 0.212 Uiso 1 1 calc R U . . .
H46B H 0.589356 0.207234 0.515975 0.212 Uiso 1 1 calc R U . . .
H46C H 0.570284 0.114459 0.501792 0.212 Uiso 1 1 calc R U . . .
C45 C 0.5540(6) 0.2252(7) 0.3935(7) 0.136(3) Uani 1 1 d . U . . .
H45A H 0.568945 0.176593 0.358317 0.164 Uiso 1 1 calc R U . . .
H45B H 0.587991 0.269242 0.372481 0.164 Uiso 1 1 calc R U . . .
C47 C 0.2192(7) 0.3738(6) 0.2847(8) 0.172(4) Uani 1 1 d D U . . .
H47A H 0.223595 0.346375 0.346347 0.207 Uiso 1 1 calc R U . . .
H47B H 0.143350 0.423082 0.263330 0.207 Uiso 1 1 calc R U . . .
C48 C 0.2468(7) 0.2853(7) 0.2546(9) 0.185(5) Uani 1 1 d D U . . .
H48A H 0.324331 0.239375 0.267703 0.222 Uiso 1 1 calc R U . . .
H48B H 0.229571 0.312682 0.192584 0.222 Uiso 1 1 calc R U . . .
C49 C 0.2019(8) 0.2184(9) 0.2832(11) 0.250(7) Uani 1 1 d D U . . .
H49A H 0.125065 0.267700 0.267004 0.299 Uiso 1 1 calc R U . . .
H49B H 0.214161 0.200299 0.345165 0.299 Uiso 1 1 calc R U . . .
C50 C 0.2169(9) 0.1217(8) 0.2691(11) 0.253(8) Uani 1 1 d D U . . .
H50A H 0.170562 0.098938 0.300388 0.379 Uiso 1 1 calc R U . . .
H50B H 0.200031 0.134095 0.208992 0.379 Uiso 1 1 calc R U . . .
H50C H 0.290550 0.065617 0.288403 0.379 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O13 2.360(3) . ?
Gd1 O8 2.397(3) . ?
Gd1 O5 2.407(2) . ?
Gd1 O11 2.417(2) . ?
Gd1 O2 2.432(3) . ?
Gd1 O12 2.468(2) . ?
Gd1 O6 2.478(3) . ?
Gd1 O9 2.502(3) . ?
Gd1 O3 2.514(3) . ?
S1 O13 1.493(3) . ?
S1 C34 1.779(6) . ?
S1 C33 1.783(5) . ?
O5 C9 1.259(5) . ?
O2 C1 1.262(5) . ?
O11 C25 1.257(4) . ?
O6 C10 1.227(4) . ?
O12 C26 1.227(4) . ?
N2 C10 1.323(5) . ?
N2 C11 1.425(5) . ?
O3 C2 1.219(5) . ?
O8 C17 1.245(5) . ?
N4 C26 1.332(4) . ?
N4 C27 1.423(5) . ?
N1 C2 1.334(5) . ?
N1 C3 1.412(6) . ?
O9 C18 1.217(5) . ?
N3 C18 1.342(5) . ?
N3 C19 1.413(6) . ?
O10 C25 1.220(4) . ?
O1 C1 1.219(6) . ?
C32 C31 1.367(6) . ?
C32 C27 1.371(6) . ?
O4 C9 1.223(5) . ?
C2 C1 1.532(6) . ?
C3 C4 1.378(6) . ?
C3 C8 1.381(6) . ?
F2 C14 1.349(6) . ?
C10 C9 1.554(5) . ?
F1 C6 1.344(6) . ?
C27 C28 1.386(5) . ?
F4 C30 1.370(5) . ?
C25 C26 1.551(5) . ?
C8 C7 1.377(7) . ?
C11 C12 1.356(6) . ?
C11 C16 1.364(6) . ?
C18 C17 1.532(6) . ?
C19 C20 1.383(6) . ?
C19 C24 1.383(7) . ?
C17 O7 1.223(6) . ?
C4 C5 1.359(7) . ?
F3 C22 1.342(6) . ?
C7 C6 1.366(7) . ?
C24 C23 1.368(7) . ?
C31 C30 1.350(7) . ?
C13 C14 1.354(8) . ?
C13 C12 1.361(7) . ?
C6 C5 1.366(8) . ?
C16 C15 1.382(7) . ?
C28 C29 1.372(6) . ?
C22 C21 1.352(8) . ?
C22 C23 1.370(8) . ?
C21 C20 1.398(8) . ?
C30 C29 1.366(7) . ?
C15 C14 1.342(8) . ?
N5 C47 1.437(9) . ?
N5 C39 1.495(11) . ?
N5 C43 1.505(9) . ?
N5 C35 1.520(8) . ?
C41 C42 1.365(10) . ?
C41 C40 1.462(14) . ?
C40 C39 1.379(11) . ?
C36 C35 1.414(9) . ?
C36 C37 1.435(12) . ?
C43 C44 1.479(12) . ?
C44 C45 1.490(10) . ?
C37 C38 1.367(10) . ?
C46 C45 1.442(12) . ?
C47 C48 1.377(10) . ?
C48 C49 1.387(13) . ?
C49 C50 1.398(8) . ?

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
O13 Gd1 O8 74.93(10) . . ?
O13 Gd1 O5 78.95(9) . . ?
O8 Gd1 O5 82.04(10) . . ?
O13 Gd1 O11 74.98(9) . . ?
O8 Gd1 O11 93.11(10) . . ?
O5 Gd1 O11 153.85(9) . . ?
O13 Gd1 O2 75.41(9) . . ?
O8 Gd1 O2 150.31(10) . . ?
O5 Gd1 O2 90.98(9) . . ?
O11 Gd1 O2 80.54(10) . . ?
O13 Gd1 O12 133.15(9) . . ?
O8 Gd1 O12 129.90(9) . . ?
O5 Gd1 O12 135.39(8) . . ?
O11 Gd1 O12 65.84(8) . . ?
O2 Gd1 O12 73.79(9) . . ?
O13 Gd1 O6 135.17(9) . . ?
O8 Gd1 O6 73.44(10) . . ?
O5 Gd1 O6 65.94(8) . . ?
O11 Gd1 O6 137.22(8) . . ?
O2 Gd1 O6 129.55(9) . . ?
O12 Gd1 O6 91.66(9) . . ?
O13 Gd1 O9 124.34(10) . . ?
O8 Gd1 O9 64.67(10) . . ?
O5 Gd1 O9 127.81(9) . . ?
O11 Gd1 O9 70.90(10) . . ?
O2 Gd1 O9 137.00(9) . . ?
O12 Gd1 O9 65.51(9) . . ?
O6 Gd1 O9 66.62(9) . . ?
O13 Gd1 O3 127.54(10) . . ?
O8 Gd1 O3 136.81(11) . . ?
O5 Gd1 O3 69.79(9) . . ?
O11 Gd1 O3 126.13(8) . . ?
O2 Gd1 O3 64.47(9) . . ?
O12 Gd1 O3 65.79(8) . . ?
O6 Gd1 O3 65.50(9) . . ?
O9 Gd1 O3 108.10(10) . . ?
O13 S1 C34 106.3(2) . . ?
O13 S1 C33 105.8(2) . . ?
C34 S1 C33 98.0(3) . . ?
C9 O5 Gd1 120.6(2) . . ?
C1 O2 Gd1 119.6(3) . . ?
C25 O11 Gd1 120.6(2) . . ?
C10 O6 Gd1 117.1(2) . . ?
C26 O12 Gd1 116.9(2) . . ?
C10 N2 C11 127.8(3) . . ?
C2 O3 Gd1 115.1(2) . . ?
C17 O8 Gd1 121.4(3) . . ?
C26 N4 C27 127.5(3) . . ?
C2 N1 C3 128.0(4) . . ?
S1 O13 Gd1 148.08(18) . . ?
C18 O9 Gd1 114.6(2) . . ?
C18 N3 C19 126.7(4) . . ?
C31 C32 C27 120.8(4) . . ?
O3 C2 N1 124.0(4) . . ?
O3 C2 C1 119.4(3) . . ?
N1 C2 C1 116.6(4) . . ?
C4 C3 C8 119.2(4) . . ?
C4 C3 N1 117.6(4) . . ?
C8 C3 N1 123.2(4) . . ?
O6 C10 N2 125.1(3) . . ?
O6 C10 C9 119.1(3) . . ?
N2 C10 C9 115.8(3) . . ?
O1 C1 O2 127.5(5) . . ?
O1 C1 C2 118.8(4) . . ?
O2 C1 C2 113.7(4) . . ?
O4 C9 O5 128.7(4) . . ?
O4 C9 C10 117.7(4) . . ?
O5 C9 C10 113.5(3) . . ?
C32 C27 C28 119.5(4) . . ?
C32 C27 N4 124.0(3) . . ?
C28 C27 N4 116.5(4) . . ?
O10 C25 O11 129.0(4) . . ?
O10 C25 C26 117.8(3) . . ?
O11 C25 C26 113.1(3) . . ?
C7 C8 C3 120.3(5) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 N2 118.1(4) . . ?
C16 C11 N2 122.9(4) . . ?
O9 C18 N3 124.5(4) . . ?
O9 C18 C17 118.6(4) . . ?
N3 C18 C17 116.9(4) . . ?
C20 C19 C24 119.5(5) . . ?
C20 C19 N3 117.0(4) . . ?
C24 C19 N3 123.4(4) . . ?
O7 C17 O8 127.3(5) . . ?
O7 C17 C18 118.9(4) . . ?
O8 C17 C18 113.8(4) . . ?
O12 C26 N4 124.3(3) . . ?
O12 C26 C25 119.7(3) . . ?
N4 C26 C25 116.0(3) . . ?
C5 C4 C3 120.8(5) . . ?
C6 C7 C8 118.6(5) . . ?
C23 C24 C19 120.5(5) . . ?
C30 C31 C32 118.7(5) . . ?
C14 C13 C12 119.0(5) . . ?
F1 C6 C7 118.5(6) . . ?
F1 C6 C5 119.6(5) . . ?
C7 C6 C5 121.9(5) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C16 C15 120.1(5) . . ?
C29 C28 C27 119.6(4) . . ?
F3 C22 C21 119.6(6) . . ?
F3 C22 C23 119.2(6) . . ?
C21 C22 C23 121.1(5) . . ?
C22 C21 C20 120.0(5) . . ?
C4 C5 C6 119.1(5) . . ?
C24 C23 C22 119.6(6) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 F4 118.4(5) . . ?
C29 C30 F4 119.2(4) . . ?
C19 C20 C21 119.2(5) . . ?
C30 C29 C28 118.9(4) . . ?
C14 C15 C16 119.1(5) . . ?
C15 C14 F2 118.2(6) . . ?
C15 C14 C13 121.5(5) . . ?
F2 C14 C13 120.3(6) . . ?
C47 N5 C39 109.8(8) . . ?
C47 N5 C43 109.8(6) . . ?
C39 N5 C43 105.7(7) . . ?
C47 N5 C35 111.7(6) . . ?
C39 N5 C35 111.1(6) . . ?
C43 N5 C35 108.6(6) . . ?
C42 C41 C40 119.3(11) . . ?
C39 C40 C41 121.0(11) . . ?
C35 C36 C37 118.7(10) . . ?
C44 C43 N5 119.5(7) . . ?
C43 C44 C45 114.1(8) . . ?
C38 C37 C36 123.5(11) . . ?
C40 C39 N5 124.9(10) . . ?
C36 C35 N5 121.0(7) . . ?
C46 C45 C44 114.4(9) . . ?
C48 C47 N5 127.6(9) . . ?
C47 C48 C49 119.8(12) . . ?
C48 C49 C50 133.7(14) . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.081

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

data_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1958349'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H62 Cl4 Eu N5 O16 S'
_chemical_formula_weight         1314.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0412(6)
_cell_length_b                   26.3866(11)
_cell_length_c                   16.2993(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.570(3)
_cell_angle_gamma                90
_cell_volume                     6038.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    19638
_cell_measurement_theta_min      2.4980
_cell_measurement_theta_max      26.6590

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.998
_exptl_crystal_size_mid          0.623
_exptl_crystal_size_min          0.384
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            95602
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12354
_reflns_number_gt                8931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+13.1991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12354
_refine_ls_number_parameters     707
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1775(4) 0.29077(18) 1.0185(3) 0.0469(13) Uani 1 1 d . . . . .
C2 C 0.1941(3) 0.24260(17) 0.9670(3) 0.0341(10) Uani 1 1 d . . . . .
C3 C 0.2589(3) 0.15604(17) 0.9688(3) 0.0404(11) Uani 1 1 d . . . . .
C4 C 0.2041(4) 0.13652(19) 0.9048(3) 0.0493(13) Uani 1 1 d . . . . .
H4 H 0.154891 0.156073 0.881368 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2220(4) 0.0881(2) 0.8754(3) 0.0590(15) Uani 1 1 d . . . . .
H5 H 0.184432 0.074550 0.832761 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2951(5) 0.0603(2) 0.9092(4) 0.0618(16) Uani 1 1 d . . . . .
C7 C 0.3498(4) 0.0786(2) 0.9721(4) 0.0610(15) Uani 1 1 d . . . . .
H7 H 0.399707 0.059055 0.994377 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3309(4) 0.12672(19) 1.0029(3) 0.0488(13) Uani 1 1 d . . . . .
H8 H 0.367239 0.139398 1.047082 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1902(3) 0.27638(17) 0.7364(2) 0.0326(10) Uani 1 1 d . . . . .
C10 C 0.1227(3) 0.23055(16) 0.7273(2) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.1067(3) 0.14605(17) 0.6631(3) 0.0365(10) Uani 1 1 d . . . . .
C12 C 0.1536(4) 0.11161(19) 0.6138(3) 0.0530(14) Uani 1 1 d . . . . .
H12 H 0.212674 0.120212 0.590988 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1139(4) 0.0645(2) 0.5982(4) 0.0652(17) Uani 1 1 d . . . . .
H13 H 0.145673 0.041237 0.564464 0.078 Uiso 1 1 calc R U . . .
C14 C 0.0286(4) 0.05218(19) 0.6319(3) 0.0573(15) Uani 1 1 d . . . . .
C15 C -0.0187(4) 0.0853(2) 0.6811(3) 0.0590(15) Uani 1 1 d . . . . .
H15 H -0.077494 0.076257 0.704092 0.071 Uiso 1 1 calc R U . . .
C16 C 0.0209(4) 0.13225(19) 0.6969(3) 0.0536(14) Uani 1 1 d . . . . .
H16 H -0.011156 0.155146 0.731091 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1176(4) 0.2903(2) 0.7131(3) 0.0559(15) Uani 1 1 d . . . . .
C18 C -0.1472(3) 0.24634(18) 0.7714(3) 0.0380(11) Uani 1 1 d . . . . .
C19 C -0.2173(3) 0.16089(17) 0.7768(3) 0.0378(11) Uani 1 1 d . . . . .
C20 C -0.1762(4) 0.14588(19) 0.8506(3) 0.0499(13) Uani 1 1 d . . . . .
H20 H -0.132621 0.167229 0.877867 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1996(4) 0.0994(2) 0.8841(3) 0.0558(14) Uani 1 1 d . . . . .
H21 H -0.172137 0.089170 0.934203 0.067 Uiso 1 1 calc R U . . .
C22 C -0.2628(4) 0.0684(2) 0.8440(3) 0.0589(15) Uani 1 1 d . . . . .
C23 C -0.3019(4) 0.0823(2) 0.7701(4) 0.0592(15) Uani 1 1 d . . . . .
H23 H -0.344055 0.060327 0.742475 0.071 Uiso 1 1 calc R U . . .
C24 C -0.2793(4) 0.12864(19) 0.7362(3) 0.0488(13) Uani 1 1 d . . . . .
H24 H -0.306098 0.138263 0.685428 0.059 Uiso 1 1 calc R U . . .
C25 C -0.1329(3) 0.29169(16) 1.0130(2) 0.0311(10) Uani 1 1 d . . . . .
C26 C -0.0759(3) 0.24109(15) 1.0198(2) 0.0283(9) Uani 1 1 d . . . . .
C27 C -0.0747(3) 0.15753(17) 1.0887(3) 0.0353(10) Uani 1 1 d . . . . .
C28 C -0.0012(4) 0.13574(19) 1.0453(3) 0.0513(14) Uani 1 1 d . . . . .
H28 H 0.031070 0.154731 1.005469 0.062 Uiso 1 1 calc R U . . .
C29 C 0.0250(4) 0.0860(2) 1.0604(3) 0.0585(15) Uani 1 1 d . . . . .
H29 H 0.074905 0.071168 1.030793 0.070 Uiso 1 1 calc R U . . .
C30 C -0.0220(4) 0.05854(19) 1.1187(3) 0.0524(13) Uani 1 1 d . . . . .
C31 C -0.0942(4) 0.0798(2) 1.1627(3) 0.0593(15) Uani 1 1 d . . . . .
H31 H -0.125794 0.060810 1.202839 0.071 Uiso 1 1 calc R U . . .
C32 C -0.1202(4) 0.12924(19) 1.1478(3) 0.0509(13) Uani 1 1 d . . . . .
H32 H -0.169534 0.143940 1.178282 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0748(5) 0.4836(2) 0.8602(4) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.096578 0.510940 0.825374 0.123 Uiso 1 1 calc R U . A 1
H33B H 0.013025 0.492115 0.882409 0.123 Uiso 1 1 calc R U . A 1
H33C H 0.120034 0.478497 0.904807 0.123 Uiso 1 1 calc R U . A 1
C34 C -0.0344(5) 0.4438(3) 0.7429(4) 0.092(2) Uani 1 1 d . . . . .
H34A H -0.016264 0.468540 0.702001 0.137 Uiso 1 1 calc R U . B 1
H34B H -0.060233 0.413965 0.715910 0.137 Uiso 1 1 calc R U . B 1
H34C H -0.082319 0.458285 0.778448 0.137 Uiso 1 1 calc R U . B 1
N1 N 0.2424(3) 0.20473(14) 1.0026(2) 0.0412(9) Uani 1 1 d . . . . .
H1 H 0.266103 0.210539 1.051203 0.049 Uiso 1 1 calc R U . . .
N2 N 0.1516(3) 0.19353(13) 0.6781(2) 0.0363(9) Uani 1 1 d . . . . .
H2 H 0.204369 0.199000 0.652037 0.044 Uiso 1 1 calc R U . . .
N3 N -0.1949(3) 0.20770(14) 0.7382(2) 0.0415(10) Uani 1 1 d . . . . .
H3 H -0.214431 0.211463 0.687704 0.050 Uiso 1 1 calc R U . . .
N4 N -0.1078(3) 0.20724(13) 1.0742(2) 0.0330(8) Uani 1 1 d . . . . .
H4A H -0.154984 0.217152 1.104432 0.040 Uiso 1 1 calc R U . . .
N5 N -0.4687(3) 0.27542(16) 0.8800(2) 0.0564(12) Uani 1 1 d D . . . .
O1 O 0.1249(2) 0.32253(11) 0.98405(18) 0.0391(7) Uani 1 1 d . . . . .
O2 O 0.2155(4) 0.29403(16) 1.0858(3) 0.105(2) Uani 1 1 d . . . . .
O3 O 0.1611(2) 0.24089(12) 0.89723(17) 0.0385(7) Uani 1 1 d . . . . .
O4 O 0.1549(2) 0.31302(11) 0.77430(17) 0.0342(7) Uani 1 1 d . . . . .
O5 O 0.2710(2) 0.27204(13) 0.70755(19) 0.0464(8) Uani 1 1 d . . . . .
O6 O 0.0470(2) 0.22999(11) 0.76529(16) 0.0342(7) Uani 1 1 d . . . . .
O7 O -0.0647(2) 0.32179(12) 0.74614(19) 0.0442(8) Uani 1 1 d . . . . .
O8 O -0.1449(4) 0.28896(19) 0.6410(3) 0.116(2) Uani 1 1 d . . . . .
O9 O -0.1232(2) 0.24898(12) 0.84380(18) 0.0416(8) Uani 1 1 d . . . . .
O10 O -0.0950(2) 0.32340(10) 0.96654(16) 0.0307(7) Uani 1 1 d . . . . .
O11 O -0.2079(2) 0.29530(12) 1.05077(19) 0.0455(8) Uani 1 1 d . . . . .
O12 O -0.0065(2) 0.23471(11) 0.97538(17) 0.0364(7) Uani 1 1 d . . . . .
O13 O 0.0310(2) 0.38830(11) 0.86335(17) 0.0397(7) Uani 1 1 d D . . . .
O14 O 0.0750(4) 0.41504(16) 1.0655(3) 0.0740(12) Uani 1 1 d D . . . .
O15 O -0.1242(3) 0.42467(16) 1.0183(3) 0.0752(12) Uani 1 1 d D . . . .
O16 O -0.1886(5) 0.5029(2) 0.9103(4) 0.1135(19) Uani 1 1 d D . . . .
S1 S 0.06520(11) 0.42679(5) 0.80129(8) 0.0433(5) Uani 0.917(4) 1 d . . P C 1
S1A S -0.0182(14) 0.4308(7) 0.8329(11) 0.060(6) Uani 0.083(4) 1 d . . P C 2
Cl1 Cl 0.31991(17) 0.00014(7) 0.87073(13) 0.1058(7) Uani 1 1 d . . . . .
Cl2 Cl -0.02304(15) -0.00711(6) 0.61333(12) 0.0954(6) Uani 1 1 d . . . . .
Cl3 Cl -0.29299(16) 0.01084(7) 0.88841(11) 0.0977(6) Uani 1 1 d . . . . .
Cl4 Cl 0.00984(14) -0.00428(6) 1.13617(11) 0.0864(5) Uani 1 1 d . . . . .
Eu1 Eu 0.02537(2) 0.29922(2) 0.86780(2) 0.02391(7) Uani 1 1 d . . . . .
C35 C -0.4009(7) 0.1318(3) 1.0779(6) 0.082(3) Uiso 0.758(5) 1 d D . P D 1
H35A H -0.348922 0.114931 1.106399 0.123 Uiso 0.758(5) 1 calc R U P D 1
H35B H -0.445962 0.144641 1.117541 0.123 Uiso 0.758(5) 1 calc R U P D 1
H35C H -0.432671 0.107990 1.041545 0.123 Uiso 0.758(5) 1 calc R U P D 1
C36 C -0.3622(6) 0.1752(3) 1.0285(5) 0.064(2) Uiso 0.758(5) 1 d D . P D 1
H36A H -0.315803 0.162229 0.989209 0.077 Uiso 0.758(5) 1 calc R U P D 1
H36B H -0.329100 0.198898 1.065240 0.077 Uiso 0.758(5) 1 calc R U P D 1
C37 C -0.4400(6) 0.2032(3) 0.9824(6) 0.068(3) Uiso 0.758(5) 1 d D . P D 1
H37A H -0.475485 0.179339 0.947591 0.082 Uiso 0.758(5) 1 calc R U P D 1
H37B H -0.484584 0.218041 1.021602 0.082 Uiso 0.758(5) 1 calc R U P D 1
C38 C -0.3984(5) 0.2444(3) 0.9302(4) 0.0546(19) Uiso 0.758(5) 1 d D . P D 1
H38A H -0.352813 0.228865 0.892568 0.066 Uiso 0.758(5) 1 calc R U P D 1
H38B H -0.362528 0.267484 0.966039 0.066 Uiso 0.758(5) 1 calc R U P D 1
C39 C -0.5792(10) 0.1336(5) 0.7516(9) 0.142(5) Uiso 0.758(5) 1 d D . P D 1
H39A H -0.616830 0.115262 0.711183 0.214 Uiso 0.758(5) 1 calc R U P D 1
H39B H -0.529503 0.111745 0.773195 0.214 Uiso 0.758(5) 1 calc R U P D 1
H39C H -0.619989 0.144511 0.795979 0.214 Uiso 0.758(5) 1 calc R U P D 1
C40 C -0.5361(6) 0.1781(3) 0.7130(5) 0.075(2) Uiso 0.758(5) 1 d D . P D 1
H40A H -0.587427 0.198971 0.689806 0.090 Uiso 0.758(5) 1 calc R U P D 1
H40B H -0.497280 0.166327 0.667107 0.090 Uiso 0.758(5) 1 calc R U P D 1
C41 C -0.4748(6) 0.2115(4) 0.7665(6) 0.096(3) Uiso 0.758(5) 1 d D . P D 1
H41A H -0.439102 0.234900 0.731600 0.115 Uiso 0.758(5) 1 calc R U P D 1
H41B H -0.428531 0.190376 0.796181 0.115 Uiso 0.758(5) 1 calc R U P D 1
C42 C -0.5319(6) 0.2421(3) 0.8283(5) 0.077(3) Uiso 0.758(5) 1 d D . P D 1
H42A H -0.578546 0.263146 0.798885 0.092 Uiso 0.758(5) 1 calc R U P D 1
H42B H -0.566899 0.218849 0.863916 0.092 Uiso 0.758(5) 1 calc R U P D 1
C43 C -0.7066(7) 0.4157(4) 0.9172(6) 0.099(3) Uiso 0.758(5) 1 d D . P D 1
H43A H -0.730847 0.439681 0.956879 0.149 Uiso 0.758(5) 1 calc R U P D 1
H43B H -0.676418 0.433870 0.872742 0.149 Uiso 0.758(5) 1 calc R U P D 1
H43C H -0.758845 0.395509 0.895408 0.149 Uiso 0.758(5) 1 calc R U P D 1
C44 C -0.6343(6) 0.3812(3) 0.9585(5) 0.074(3) Uiso 0.758(5) 1 d D . P D 1
H44A H -0.581878 0.401458 0.981125 0.089 Uiso 0.758(5) 1 calc R U P D 1
H44B H -0.664474 0.363018 1.003838 0.089 Uiso 0.758(5) 1 calc R U P D 1
C45 C -0.5958(5) 0.3434(3) 0.8971(5) 0.062(2) Uiso 0.758(5) 1 d D . P D 1
H45A H -0.648893 0.324424 0.872468 0.075 Uiso 0.758(5) 1 calc R U P D 1
H45B H -0.563322 0.361628 0.853140 0.075 Uiso 0.758(5) 1 calc R U P D 1
C46 C -0.5273(5) 0.3069(3) 0.9373(4) 0.0538(19) Uiso 0.758(5) 1 d D . P D 1
H46A H -0.483880 0.326216 0.972864 0.065 Uiso 0.758(5) 1 calc R U P D 1
H46B H -0.563589 0.283954 0.972492 0.065 Uiso 0.758(5) 1 calc R U P D 1
C47 C -0.3152(11) 0.4032(7) 0.7441(7) 0.152(6) Uiso 0.758(5) 1 d D . P D 1
H47A H -0.262955 0.421202 0.718794 0.228 Uiso 0.758(5) 1 calc R U P D 1
H47B H -0.336502 0.376112 0.708052 0.228 Uiso 0.758(5) 1 calc R U P D 1
H47C H -0.367436 0.426441 0.753567 0.228 Uiso 0.758(5) 1 calc R U P D 1
C48 C -0.2829(6) 0.3816(4) 0.8228(5) 0.087(3) Uiso 0.758(5) 1 d D . P D 1
H48A H -0.259588 0.409335 0.857508 0.104 Uiso 0.758(5) 1 calc R U P D 1
H48B H -0.228757 0.359174 0.812145 0.104 Uiso 0.758(5) 1 calc R U P D 1
C49 C -0.3541(6) 0.3526(3) 0.8700(5) 0.084(3) Uiso 0.758(5) 1 d D . P D 1
H49A H -0.400839 0.376805 0.891000 0.100 Uiso 0.758(5) 1 calc R U P D 1
H49B H -0.321359 0.337770 0.917593 0.100 Uiso 0.758(5) 1 calc R U P D 1
C50 C -0.4083(6) 0.3107(3) 0.8272(5) 0.071(2) Uiso 0.758(5) 1 d D . P D 1
H50A H -0.362167 0.289794 0.797716 0.086 Uiso 0.758(5) 1 calc R U P D 1
H50B H -0.450303 0.326237 0.786018 0.086 Uiso 0.758(5) 1 calc R U P D 1
C38A C -0.475(2) 0.2449(9) 0.9578(11) 0.092(10) Uiso 0.242(5) 1 d D . P D 2
H38C H -0.461829 0.267433 1.004314 0.110 Uiso 0.242(5) 1 calc R U P D 2
H38D H -0.540648 0.232772 0.963237 0.110 Uiso 0.242(5) 1 calc R U P D 2
C46A C -0.5613(13) 0.3039(10) 0.8760(17) 0.096(10) Uiso 0.242(5) 1 d D . P D 2
H46C H -0.565159 0.321462 0.823070 0.115 Uiso 0.242(5) 1 calc R U P D 2
H46D H -0.613519 0.279295 0.877409 0.115 Uiso 0.242(5) 1 calc R U P D 2
C50A C -0.3768(13) 0.3040(11) 0.8796(18) 0.108(11) Uiso 0.242(5) 1 d D . P D 2
H50C H -0.367494 0.321089 0.932537 0.130 Uiso 0.242(5) 1 calc R U P D 2
H50D H -0.323787 0.280471 0.871729 0.130 Uiso 0.242(5) 1 calc R U P D 2
C41A C -0.5367(13) 0.1944(6) 0.8028(11) 0.043(5) Uiso 0.242(5) 1 d D . P D 2
H41C H -0.481438 0.171726 0.800054 0.051 Uiso 0.242(5) 1 calc R U P D 2
H41D H -0.560765 0.190465 0.858646 0.051 Uiso 0.242(5) 1 calc R U P D 2
C45A C -0.577(2) 0.3421(10) 0.9427(17) 0.094(10) Uiso 0.242(5) 1 d D . P D 2
H45C H -0.518608 0.361943 0.951010 0.113 Uiso 0.242(5) 1 calc R U P D 2
H45D H -0.590832 0.324424 0.994068 0.113 Uiso 0.242(5) 1 calc R U P D 2
C48A C -0.309(4) 0.3654(15) 0.755(3) 0.22(3) Uiso 0.242(5) 1 d D . P D 2
H48C H -0.335794 0.365693 0.699520 0.264 Uiso 0.242(5) 1 calc R U P D 2
H48D H -0.250452 0.344773 0.754228 0.264 Uiso 0.242(5) 1 calc R U P D 2
C49A C -0.3780(16) 0.3422(9) 0.8126(14) 0.059(6) Uiso 0.242(5) 1 d D . P D 2
H49C H -0.406507 0.371896 0.838911 0.070 Uiso 0.242(5) 1 calc R U P D 2
H49D H -0.427653 0.329270 0.775417 0.070 Uiso 0.242(5) 1 calc R U P D 2
C40A C -0.6089(17) 0.1674(10) 0.7527(18) 0.094(10) Uiso 0.242(5) 1 d D . P D 2
H40C H -0.629030 0.191547 0.710244 0.113 Uiso 0.242(5) 1 calc R U P D 2
H40D H -0.663839 0.162890 0.788600 0.113 Uiso 0.242(5) 1 calc R U P D 2
C43A C -0.687(2) 0.4137(10) 0.9864(17) 0.092(9) Uiso 0.242(5) 1 d D . P D 2
H43D H -0.739626 0.434191 0.966084 0.137 Uiso 0.242(5) 1 calc R U P D 2
H43E H -0.707087 0.395153 1.034661 0.137 Uiso 0.242(5) 1 calc R U P D 2
H43F H -0.633763 0.435405 1.000525 0.137 Uiso 0.242(5) 1 calc R U P D 2
C36A C -0.406(2) 0.1809(9) 1.0512(13) 0.071(8) Uiso 0.242(5) 1 d D . P D 2
H36C H -0.372652 0.205506 1.086002 0.086 Uiso 0.242(5) 1 calc R U P D 2
H36D H -0.471241 0.177373 1.071695 0.086 Uiso 0.242(5) 1 calc R U P D 2
C44A C -0.658(2) 0.3770(11) 0.9213(16) 0.088(10) Uiso 0.242(5) 1 d D . P D 2
H44C H -0.640143 0.396371 0.872470 0.105 Uiso 0.242(5) 1 calc R U P D 2
H44D H -0.713233 0.356246 0.906498 0.105 Uiso 0.242(5) 1 calc R U P D 2
C39A C -0.597(2) 0.1181(9) 0.7098(19) 0.091(10) Uiso 0.242(5) 1 d D . P D 2
H39D H -0.655266 0.109164 0.681463 0.137 Uiso 0.242(5) 1 calc R U P D 2
H39E H -0.545543 0.120966 0.670329 0.137 Uiso 0.242(5) 1 calc R U P D 2
H39F H -0.580739 0.091991 0.749556 0.137 Uiso 0.242(5) 1 calc R U P D 2
C35A C -0.356(2) 0.1307(10) 1.056(2) 0.094(11) Uiso 0.242(5) 1 d D . P D 2
H35D H -0.355234 0.119169 1.112690 0.141 Uiso 0.242(5) 1 calc R U P D 2
H35E H -0.390244 0.106207 1.022420 0.141 Uiso 0.242(5) 1 calc R U P D 2
H35F H -0.291777 0.134304 1.036709 0.141 Uiso 0.242(5) 1 calc R U P D 2
C42A C -0.492(2) 0.2455(7) 0.8051(8) 0.062(7) Uiso 0.242(5) 1 d D . P D 2
H42C H -0.533435 0.267249 0.771488 0.075 Uiso 0.242(5) 1 calc R U P D 2
H42D H -0.432255 0.242237 0.775087 0.075 Uiso 0.242(5) 1 calc R U P D 2
C37A C -0.410(2) 0.2001(9) 0.9643(13) 0.069(9) Uiso 0.242(5) 1 d D . P D 2
H37C H -0.345438 0.209921 0.947235 0.083 Uiso 0.242(5) 1 calc R U P D 2
H37D H -0.432102 0.173099 0.927655 0.083 Uiso 0.242(5) 1 calc R U P D 2
C47A C -0.284(3) 0.4185(14) 0.780(3) 0.141(17) Uiso 0.242(5) 1 d D . P D 2
H47D H -0.238564 0.432559 0.741877 0.212 Uiso 0.242(5) 1 calc R U P D 2
H47E H -0.341057 0.439030 0.780237 0.212 Uiso 0.242(5) 1 calc R U P D 2
H47F H -0.255808 0.418132 0.834886 0.212 Uiso 0.242(5) 1 calc R U P D 2
H14A H 0.083(4) 0.415(3) 1.0105(7) 0.212 Uiso 1 1 d D U . E 2
H16B H -0.159(7) 0.533(2) 0.916(6) 0.212 Uiso 1 1 d D U . F 2
H15A H -0.0662(15) 0.431(3) 1.040(3) 0.212 Uiso 1 1 d D U . G 2
H16A H -0.204(8) 0.495(4) 0.962(2) 0.212 Uiso 1 1 d D U . H 2
H15B H -0.117(5) 0.3944(19) 0.994(6) 0.212 Uiso 1 1 d D U . I 2
H14B H 0.080(8) 0.3815(8) 1.075(5) 0.212 Uiso 1 1 d D U . J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.218(6) . ?
C1 O1 1.247(5) . ?
C1 C2 1.542(6) . ?
C1 Eu1 3.247(5) . ?
C2 O3 1.224(5) . ?
C2 N1 1.337(5) . ?
C2 Eu1 3.222(4) . ?
C3 C8 1.385(7) . ?
C3 C4 1.389(7) . ?
C3 N1 1.418(6) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.373(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.365(8) . ?
C6 Cl1 1.742(5) . ?
C7 C8 1.391(7) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 O5 1.238(5) . ?
C9 O4 1.252(5) . ?
C9 C10 1.542(6) . ?
C9 Eu1 3.225(4) . ?
C10 O6 1.236(5) . ?
C10 N2 1.329(5) . ?
C10 Eu1 3.234(4) . ?
C11 C16 1.379(6) . ?
C11 C12 1.383(6) . ?
C11 N2 1.423(5) . ?
C12 C13 1.384(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.363(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.363(7) . ?
C14 Cl2 1.749(5) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 O8 1.234(6) . ?
C17 O7 1.234(6) . ?
C17 C18 1.559(7) . ?
C17 Eu1 3.215(5) . ?
C18 O9 1.227(5) . ?
C18 N3 1.332(6) . ?
C18 Eu1 3.196(4) . ?
C19 C24 1.382(6) . ?
C19 C20 1.387(7) . ?
C19 N3 1.423(6) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.368(7) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(8) . ?
C22 Cl3 1.736(6) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 O11 1.229(5) . ?
C25 O10 1.251(5) . ?
C25 C26 1.560(6) . ?
C25 Eu1 3.269(4) . ?
C26 O12 1.231(5) . ?
C26 N4 1.338(5) . ?
C26 Eu1 3.254(4) . ?
C27 C32 1.381(6) . ?
C27 C28 1.382(6) . ?
C27 N4 1.411(5) . ?
C28 C29 1.384(7) . ?
C28 H28 0.9400 . ?
C29 C30 1.370(7) . ?
C29 H29 0.9400 . ?
C30 C31 1.369(7) . ?
C30 Cl4 1.739(5) . ?
C31 C32 1.374(7) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 S1 1.784(6) . ?
C33 S1A 1.96(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 S1A 1.521(18) . ?
C34 S1 1.743(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
N1 H1 0.8700 . ?
N2 H2 0.8700 . ?
N3 H3 0.8700 . ?
N4 H4A 0.8700 . ?
N5 C42A 1.489(8) . ?
N5 C50A 1.495(8) . ?
N5 C46 1.501(6) . ?
N5 C42 1.503(6) . ?
N5 C46A 1.504(8) . ?
N5 C38A 1.507(8) . ?
N5 C38 1.517(6) . ?
N5 C50 1.529(6) . ?
O1 Eu1 2.422(3) . ?
O3 Eu1 2.492(3) . ?
O4 Eu1 2.412(3) . ?
O6 Eu1 2.496(3) . ?
O7 Eu1 2.416(3) . ?
O9 Eu1 2.499(3) . ?
O10 Eu1 2.431(3) . ?
O12 Eu1 2.488(3) . ?
O13 S1A 1.405(17) . ?
O13 S1 1.515(3) . ?
O13 Eu1 2.353(3) . ?
O14 H14A 0.905(8) . ?
O14 H14B 0.901(8) . ?
O15 H15A 0.898(8) . ?
O15 H15B 0.899(8) . ?
O16 H16B 0.901(8) . ?
O16 H16A 0.900(8) . ?
C35 C36 1.504(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.511(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.503(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.466(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.504(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.525(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.516(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.516(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.507(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.472(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.479(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.509(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C38A C37A 1.500(8) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C46A C45A 1.499(8) . ?
C46A H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C50A C49A 1.487(8) . ?
C50A H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C41A C40A 1.477(8) . ?
C41A C42A 1.487(8) . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C45A C44A 1.501(8) . ?
C45A H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C48A C49A 1.491(8) . ?
C48A C47A 1.499(8) . ?
C48A H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C49A H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C40A C39A 1.489(8) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C43A C44A 1.496(8) . ?
C43A H43D 0.9700 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
C36A C35A 1.499(8) . ?
C36A C37A 1.504(8) . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C39A H39D 0.9700 . ?
C39A H39E 0.9700 . ?
C39A H39F 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C47A H47D 0.9700 . ?
C47A H47E 0.9700 . ?
C47A H47F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 127.6(5) . . ?
O2 C1 C2 118.8(4) . . ?
O1 C1 C2 113.6(4) . . ?
O2 C1 Eu1 162.8(4) . . ?
O1 C1 Eu1 39.7(2) . . ?
C2 C1 Eu1 75.3(2) . . ?
O3 C2 N1 124.1(4) . . ?
O3 C2 C1 118.6(4) . . ?
N1 C2 C1 117.3(4) . . ?
O3 C2 Eu1 44.1(2) . . ?
N1 C2 Eu1 158.7(3) . . ?
C1 C2 Eu1 77.1(2) . . ?
C8 C3 C4 119.4(5) . . ?
C8 C3 N1 118.1(4) . . ?
C4 C3 N1 122.4(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 Cl1 118.7(5) . . ?
C5 C6 Cl1 119.7(5) . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 120.4(5) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O5 C9 O4 128.8(4) . . ?
O5 C9 C10 117.1(4) . . ?
O4 C9 C10 114.0(4) . . ?
O5 C9 Eu1 159.4(3) . . ?
O4 C9 Eu1 40.39(19) . . ?
C10 C9 Eu1 76.5(2) . . ?
O6 C10 N2 124.2(4) . . ?
O6 C10 C9 119.5(4) . . ?
N2 C10 C9 116.3(4) . . ?
O6 C10 Eu1 43.96(19) . . ?
N2 C10 Eu1 166.5(3) . . ?
C9 C10 Eu1 75.9(2) . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 N2 123.4(4) . . ?
C12 C11 N2 117.7(4) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 Cl2 118.1(4) . . ?
C13 C14 Cl2 120.6(4) . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.0(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O8 C17 O7 128.0(5) . . ?
O8 C17 C18 118.4(5) . . ?
O7 C17 C18 113.5(4) . . ?
O8 C17 Eu1 159.2(5) . . ?
O7 C17 Eu1 40.6(2) . . ?
C18 C17 Eu1 75.2(2) . . ?
O9 C18 N3 124.5(4) . . ?
O9 C18 C17 118.1(4) . . ?
N3 C18 C17 117.3(4) . . ?
O9 C18 Eu1 45.7(2) . . ?
N3 C18 Eu1 155.5(3) . . ?
C17 C18 Eu1 76.6(2) . . ?
C24 C19 C20 119.6(5) . . ?
C24 C19 N3 117.6(4) . . ?
C20 C19 N3 122.7(4) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 Cl3 119.0(5) . . ?
C23 C22 Cl3 120.2(4) . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O11 C25 O10 128.5(4) . . ?
O11 C25 C26 118.2(4) . . ?
O10 C25 C26 113.3(3) . . ?
O11 C25 Eu1 161.8(3) . . ?
O10 C25 Eu1 39.17(19) . . ?
C26 C25 Eu1 75.6(2) . . ?
O12 C26 N4 124.8(4) . . ?
O12 C26 C25 118.9(3) . . ?
N4 C26 C25 116.3(3) . . ?
O12 C26 Eu1 42.43(19) . . ?
N4 C26 Eu1 166.0(3) . . ?
C25 C26 Eu1 76.7(2) . . ?
C32 C27 C28 119.0(4) . . ?
C32 C27 N4 117.7(4) . . ?
C28 C27 N4 123.2(4) . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 Cl4 119.7(4) . . ?
C29 C30 Cl4 119.6(4) . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 120.8(5) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 126.3(4) . . ?
C2 N1 H1 116.8 . . ?
C3 N1 H1 116.8 . . ?
C10 N2 C11 127.9(4) . . ?
C10 N2 H2 116.1 . . ?
C11 N2 H2 116.1 . . ?
C18 N3 C19 126.7(4) . . ?
C18 N3 H3 116.7 . . ?
C19 N3 H3 116.7 . . ?
C26 N4 C27 128.3(4) . . ?
C26 N4 H4A 115.9 . . ?
C27 N4 H4A 115.9 . . ?
C42A N5 C50A 116.7(17) . . ?
C46 N5 C42 110.4(5) . . ?
C42A N5 C46A 92.6(15) . . ?
C50A N5 C46A 119.5(17) . . ?
C42A N5 C38A 113.1(14) . . ?
C50A N5 C38A 109.4(15) . . ?
C46A N5 C38A 104.2(15) . . ?
C46 N5 C38 108.7(4) . . ?
C42 N5 C38 111.4(5) . . ?
C46 N5 C50 108.9(5) . . ?
C42 N5 C50 111.6(5) . . ?
C38 N5 C50 105.7(5) . . ?
C1 O1 Eu1 121.1(3) . . ?
C2 O3 Eu1 116.0(3) . . ?
C9 O4 Eu1 120.0(3) . . ?
C10 O6 Eu1 115.9(3) . . ?
C17 O7 Eu1 120.0(3) . . ?
C18 O9 Eu1 113.7(3) . . ?
C25 O10 Eu1 121.9(3) . . ?
C26 O12 Eu1 118.1(3) . . ?
S1A O13 Eu1 142.3(9) . . ?
S1 O13 Eu1 134.54(17) . . ?
H14A O14 H14B 100(2) . . ?
H15A O15 H15B 103(2) . . ?
H16B O16 H16A 103(2) . . ?
O13 S1 C34 106.2(3) . . ?
O13 S1 C33 103.1(3) . . ?
C34 S1 C33 97.7(3) . . ?
O13 S1A C34 126.1(12) . . ?
O13 S1A C33 99.4(11) . . ?
C34 S1A C33 98.7(11) . . ?
O13 Eu1 O4 78.68(10) . . ?
O13 Eu1 O7 75.28(10) . . ?
O4 Eu1 O7 80.56(11) . . ?
O13 Eu1 O1 75.58(10) . . ?
O4 Eu1 O1 91.32(10) . . ?
O7 Eu1 O1 150.76(10) . . ?
O13 Eu1 O10 77.42(10) . . ?
O4 Eu1 O10 155.83(10) . . ?
O7 Eu1 O10 96.72(11) . . ?
O1 Eu1 O10 79.33(10) . . ?
O13 Eu1 O12 135.37(10) . . ?
O4 Eu1 O12 133.69(10) . . ?
O7 Eu1 O12 130.61(11) . . ?
O1 Eu1 O12 74.27(10) . . ?
O10 Eu1 O12 65.27(9) . . ?
O13 Eu1 O3 126.64(11) . . ?
O4 Eu1 O3 68.59(10) . . ?
O7 Eu1 O3 134.68(10) . . ?
O1 Eu1 O3 64.68(10) . . ?
O10 Eu1 O3 124.75(9) . . ?
O12 Eu1 O3 65.44(10) . . ?
O13 Eu1 O6 134.91(10) . . ?
O4 Eu1 O6 65.81(9) . . ?
O7 Eu1 O6 72.36(11) . . ?
O1 Eu1 O6 129.53(10) . . ?
O10 Eu1 O6 136.49(9) . . ?
O12 Eu1 O6 89.72(10) . . ?
O3 Eu1 O6 65.11(10) . . ?
O13 Eu1 O9 123.61(11) . . ?
O4 Eu1 O9 127.93(9) . . ?
O7 Eu1 O9 64.73(11) . . ?
O1 Eu1 O9 136.99(10) . . ?
O10 Eu1 O9 70.00(10) . . ?
O12 Eu1 O9 65.90(10) . . ?
O3 Eu1 O9 109.75(11) . . ?
O6 Eu1 O9 67.28(10) . . ?
O13 Eu1 C18 116.52(12) . . ?
O4 Eu1 C18 109.15(11) . . ?
O7 Eu1 C18 46.83(11) . . ?
O1 Eu1 C18 157.54(11) . . ?
O10 Eu1 C18 84.91(11) . . ?
O12 Eu1 C18 84.67(11) . . ?
O3 Eu1 C18 113.56(11) . . ?
O6 Eu1 C18 56.49(11) . . ?
O9 Eu1 C18 20.58(10) . . ?
O13 Eu1 C17 93.99(12) . . ?
O4 Eu1 C17 89.11(13) . . ?
O7 Eu1 C17 19.40(12) . . ?
O1 Eu1 C17 169.25(12) . . ?
O10 Eu1 C17 96.05(13) . . ?
O12 Eu1 C17 112.80(12) . . ?
O3 Eu1 C17 125.18(13) . . ?
O6 Eu1 C17 60.06(13) . . ?
O9 Eu1 C17 47.55(12) . . ?
C18 Eu1 C17 28.14(12) . . ?
O13 Eu1 C2 116.98(11) . . ?
O4 Eu1 C2 80.31(11) . . ?
O7 Eu1 C2 154.48(11) . . ?
O1 Eu1 C2 46.36(10) . . ?
O10 Eu1 C2 107.58(10) . . ?
O12 Eu1 C2 57.70(10) . . ?
O3 Eu1 C2 19.98(10) . . ?
O6 Eu1 C2 84.43(11) . . ?
O9 Eu1 C2 116.17(11) . . ?
C18 Eu1 C2 126.48(11) . . ?
C17 Eu1 C2 144.08(13) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 112.0(7) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 110.5(6) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 N5 116.2(5) . . ?
C37 C38 H38A 108.2 . . ?
N5 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
N5 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 117.2(9) . . ?
C39 C40 H40A 108.0 . . ?
C41 C40 H40A 108.0 . . ?
C39 C40 H40B 108.0 . . ?
C41 C40 H40B 108.0 . . ?
H40A C40 H40B 107.2 . . ?
C40 C41 C42 113.0(7) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N5 C42 C41 111.6(6) . . ?
N5 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
N5 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 110.1(7) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 111.3(6) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N5 C46 C45 115.7(5) . . ?
N5 C46 H46A 108.3 . . ?
C45 C46 H46A 108.3 . . ?
N5 C46 H46B 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 116.7(10) . . ?
C47 C48 H48A 108.1 . . ?
C49 C48 H48A 108.1 . . ?
C47 C48 H48B 108.1 . . ?
C49 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C48 C49 C50 118.6(7) . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49B 107.7 . . ?
C50 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 N5 117.8(6) . . ?
C49 C50 H50A 107.9 . . ?
N5 C50 H50A 107.9 . . ?
C49 C50 H50B 107.9 . . ?
N5 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
C37A C38A N5 116.1(14) . . ?
C37A C38A H38C 108.3 . . ?
N5 C38A H38C 108.3 . . ?
C37A C38A H38D 108.3 . . ?
N5 C38A H38D 108.3 . . ?
H38C C38A H38D 107.4 . . ?
C45A C46A N5 115.9(15) . . ?
C45A C46A H46C 108.3 . . ?
N5 C46A H46C 108.3 . . ?
C45A C46A H46D 108.3 . . ?
N5 C46A H46D 108.3 . . ?
H46C C46A H46D 107.4 . . ?
C49A C50A N5 110.0(15) . . ?
C49A C50A H50C 109.7 . . ?
N5 C50A H50C 109.7 . . ?
C49A C50A H50D 109.7 . . ?
N5 C50A H50D 109.7 . . ?
H50C C50A H50D 108.2 . . ?
C40A C41A C42A 137.4(19) . . ?
C40A C41A H41C 102.8 . . ?
C42A C41A H41C 102.8 . . ?
C40A C41A H41D 102.8 . . ?
C42A C41A H41D 102.8 . . ?
H41C C41A H41D 105.0 . . ?
C46A C45A C44A 111.1(16) . . ?
C46A C45A H45C 109.4 . . ?
C44A C45A H45C 109.4 . . ?
C46A C45A H45D 109.4 . . ?
C44A C45A H45D 109.4 . . ?
H45C C45A H45D 108.0 . . ?
C49A C48A C47A 111(2) . . ?
C49A C48A H48C 109.4 . . ?
C47A C48A H48C 109.4 . . ?
C49A C48A H48D 109.4 . . ?
C47A C48A H48D 109.4 . . ?
H48C C48A H48D 108.0 . . ?
C50A C49A C48A 137(3) . . ?
C50A C49A H49C 102.8 . . ?
C48A C49A H49C 102.8 . . ?
C50A C49A H49D 102.8 . . ?
C48A C49A H49D 102.8 . . ?
H49C C49A H49D 105.0 . . ?
C41A C40A C39A 127(2) . . ?
C41A C40A H40C 105.6 . . ?
C39A C40A H40C 105.6 . . ?
C41A C40A H40D 105.6 . . ?
C39A C40A H40D 105.6 . . ?
H40C C40A H40D 106.1 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C35A C36A C37A 111.0(19) . . ?
C35A C36A H36C 109.4 . . ?
C37A C36A H36C 109.4 . . ?
C35A C36A H36D 109.4 . . ?
C37A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
C43A C44A C45A 116(2) . . ?
C43A C44A H44C 108.2 . . ?
C45A C44A H44C 108.2 . . ?
C43A C44A H44D 108.2 . . ?
C45A C44A H44D 108.2 . . ?
H44C C44A H44D 107.3 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C42A N5 126.3(14) . . ?
C41A C42A H42C 105.7 . . ?
N5 C42A H42C 105.7 . . ?
C41A C42A H42D 105.7 . . ?
N5 C42A H42D 105.7 . . ?
H42C C42A H42D 106.2 . . ?
C38A C37A C36A 110.2(15) . . ?
C38A C37A H37C 109.6 . . ?
C36A C37A H37C 109.6 . . ?
C38A C37A H37D 109.6 . . ?
C36A C37A H37D 109.6 . . ?
H37C C37A H37D 108.1 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 -175.2(5) . . . . ?
O1 C1 C2 O3 4.7(7) . . . . ?
Eu1 C1 C2 O3 15.5(4) . . . . ?
O2 C1 C2 N1 6.1(8) . . . . ?
O1 C1 C2 N1 -174.0(4) . . . . ?
Eu1 C1 C2 N1 -163.2(4) . . . . ?
O2 C1 C2 Eu1 169.4(6) . . . . ?
O1 C1 C2 Eu1 -10.7(4) . . . . ?
C8 C3 C4 C5 -0.2(8) . . . . ?
N1 C3 C4 C5 -178.5(5) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C4 C5 C6 Cl1 -178.3(4) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
Cl1 C6 C7 C8 179.6(4) . . . . ?
C4 C3 C8 C7 1.5(8) . . . . ?
N1 C3 C8 C7 179.9(5) . . . . ?
C6 C7 C8 C3 -1.5(8) . . . . ?
O5 C9 C10 O6 169.3(4) . . . . ?
O4 C9 C10 O6 -9.3(6) . . . . ?
Eu1 C9 C10 O6 5.9(3) . . . . ?
O5 C9 C10 N2 -10.3(6) . . . . ?
O4 C9 C10 N2 171.1(4) . . . . ?
Eu1 C9 C10 N2 -173.7(4) . . . . ?
O5 C9 C10 Eu1 163.4(4) . . . . ?
O4 C9 C10 Eu1 -15.2(3) . . . . ?
C16 C11 C12 C13 1.0(8) . . . . ?
N2 C11 C12 C13 179.0(5) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C15 -0.1(10) . . . . ?
C12 C13 C14 Cl2 -179.8(5) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
Cl2 C14 C15 C16 179.8(5) . . . . ?
C12 C11 C16 C15 -1.0(8) . . . . ?
N2 C11 C16 C15 -178.9(5) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
O8 C17 C18 O9 -177.1(6) . . . . ?
O7 C17 C18 O9 6.0(7) . . . . ?
Eu1 C17 C18 O9 19.8(4) . . . . ?
O8 C17 C18 N3 4.7(8) . . . . ?
O7 C17 C18 N3 -172.2(5) . . . . ?
Eu1 C17 C18 N3 -158.4(4) . . . . ?
O8 C17 C18 Eu1 163.1(6) . . . . ?
O7 C17 C18 Eu1 -13.9(4) . . . . ?
C24 C19 C20 C21 -1.7(8) . . . . ?
N3 C19 C20 C21 -178.7(5) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C20 C21 C22 Cl3 -178.6(4) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
Cl3 C22 C23 C24 178.5(4) . . . . ?
C22 C23 C24 C19 0.1(8) . . . . ?
C20 C19 C24 C23 1.6(8) . . . . ?
N3 C19 C24 C23 178.7(5) . . . . ?
O11 C25 C26 O12 171.9(4) . . . . ?
O10 C25 C26 O12 -6.4(6) . . . . ?
Eu1 C25 C26 O12 4.6(3) . . . . ?
O11 C25 C26 N4 -7.4(6) . . . . ?
O10 C25 C26 N4 174.2(4) . . . . ?
Eu1 C25 C26 N4 -174.7(4) . . . . ?
O11 C25 C26 Eu1 167.2(4) . . . . ?
O10 C25 C26 Eu1 -11.1(3) . . . . ?
C32 C27 C28 C29 1.0(8) . . . . ?
N4 C27 C28 C29 -177.3(5) . . . . ?
C27 C28 C29 C30 -0.2(9) . . . . ?
C28 C29 C30 C31 -0.5(9) . . . . ?
C28 C29 C30 Cl4 178.9(5) . . . . ?
C29 C30 C31 C32 0.4(9) . . . . ?
Cl4 C30 C31 C32 -179.0(5) . . . . ?
C30 C31 C32 C27 0.4(9) . . . . ?
C28 C27 C32 C31 -1.1(8) . . . . ?
N4 C27 C32 C31 177.3(5) . . . . ?
O3 C2 N1 C3 -3.9(8) . . . . ?
C1 C2 N1 C3 174.7(4) . . . . ?
Eu1 C2 N1 C3 45.4(11) . . . . ?
C8 C3 N1 C2 162.5(5) . . . . ?
C4 C3 N1 C2 -19.2(7) . . . . ?
O6 C10 N2 C11 -4.0(7) . . . . ?
C9 C10 N2 C11 175.6(4) . . . . ?
Eu1 C10 N2 C11 22.6(16) . . . . ?
C16 C11 N2 C10 2.7(8) . . . . ?
C12 C11 N2 C10 -175.3(5) . . . . ?
O9 C18 N3 C19 -7.4(8) . . . . ?
C17 C18 N3 C19 170.7(4) . . . . ?
Eu1 C18 N3 C19 50.3(10) . . . . ?
C24 C19 N3 C18 170.7(5) . . . . ?
C20 C19 N3 C18 -12.3(7) . . . . ?
O12 C26 N4 C27 -4.3(7) . . . . ?
C25 C26 N4 C27 175.0(4) . . . . ?
Eu1 C26 N4 C27 17.0(15) . . . . ?
C32 C27 N4 C26 -179.2(4) . . . . ?
C28 C27 N4 C26 -0.8(7) . . . . ?
O2 C1 O1 Eu1 -163.7(5) . . . . ?
C2 C1 O1 Eu1 16.4(6) . . . . ?
N1 C2 O3 Eu1 156.7(4) . . . . ?
C1 C2 O3 Eu1 -21.9(5) . . . . ?
O5 C9 O4 Eu1 -155.2(4) . . . . ?
C10 C9 O4 Eu1 23.2(5) . . . . ?
N2 C10 O6 Eu1 171.3(3) . . . . ?
C9 C10 O6 Eu1 -8.3(5) . . . . ?
O8 C17 O7 Eu1 -155.8(6) . . . . ?
C18 C17 O7 Eu1 20.9(6) . . . . ?
N3 C18 O9 Eu1 150.6(4) . . . . ?
C17 C18 O9 Eu1 -27.4(5) . . . . ?
O11 C25 O10 Eu1 -161.0(4) . . . . ?
C26 C25 O10 Eu1 17.2(5) . . . . ?
N4 C26 O12 Eu1 172.5(3) . . . . ?
C25 C26 O12 Eu1 -6.7(5) . . . . ?
Eu1 O13 S1 C34 94.3(4) . . . . ?
Eu1 O13 S1 C33 -163.6(3) . . . . ?
Eu1 O13 S1A C34 -64(2) . . . . ?
Eu1 O13 S1A C33 -172.2(5) . . . . ?
C35 C36 C37 C38 -176.9(8) . . . . ?
C36 C37 C38 N5 179.6(7) . . . . ?
C46 N5 C38 C37 68.4(8) . . . . ?
C42 N5 C38 C37 -53.4(8) . . . . ?
C50 N5 C38 C37 -174.9(7) . . . . ?
C39 C40 C41 C42 -71.4(13) . . . . ?
C46 N5 C42 C41 177.3(7) . . . . ?
C38 N5 C42 C41 -61.9(9) . . . . ?
C50 N5 C42 C41 56.0(9) . . . . ?
C40 C41 C42 N5 -179.4(7) . . . . ?
C43 C44 C45 C46 -177.2(7) . . . . ?
C42 N5 C46 C45 -62.3(8) . . . . ?
C38 N5 C46 C45 175.3(6) . . . . ?
C50 N5 C46 C45 60.6(8) . . . . ?
C44 C45 C46 N5 -167.0(7) . . . . ?
C47 C48 C49 C50 52.0(16) . . . . ?
C48 C49 C50 N5 169.8(8) . . . . ?
C46 N5 C50 C49 47.4(9) . . . . ?
C42 N5 C50 C49 169.5(7) . . . . ?
C38 N5 C50 C49 -69.3(9) . . . . ?
C42A N5 C38A C37A 61(3) . . . . ?
C50A N5 C38A C37A -71(3) . . . . ?
C46A N5 C38A C37A 160(2) . . . . ?
C42A N5 C46A C45A 180(3) . . . . ?
C50A N5 C46A C45A -58(3) . . . . ?
C38A N5 C46A C45A 65(3) . . . . ?
C42A N5 C50A C49A 62(3) . . . . ?
C46A N5 C50A C49A -48(3) . . . . ?
C38A N5 C50A C49A -168(2) . . . . ?
N5 C46A C45A C44A 165(3) . . . . ?
N5 C50A C49A C48A -146(3) . . . . ?
C47A C48A C49A C50A -105(5) . . . . ?
C42A C41A C40A C39A 125(3) . . . . ?
C46A C45A C44A C43A 174(3) . . . . ?
C40A C41A C42A N5 140(3) . . . . ?
C50A N5 C42A C41A 140(2) . . . . ?
C46A N5 C42A C41A -94(3) . . . . ?
C38A N5 C42A C41A 12(3) . . . . ?
N5 C38A C37A C36A 166(2) . . . . ?
C35A C36A C37A C38A 169(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14 H14B^b O1 0.901(8) 2.25(7) 2.869(5) 126(7) . yes
O14 H14A^b O13 0.905(8) 2.60(3) 3.420(5) 151(5) . yes
O15 H15B^b O10 0.899(8) 1.95(3) 2.833(5) 167(10) . yes
O15 H15B^b O13 0.899(8) 2.99(9) 3.487(5) 116(7) . yes
O16 H16A^b O15 0.900(8) 2.35(11) 2.853(7) 116(9) . yes
O16 H16B^b O14 0.901(8) 1.83(3) 2.716(7) 166(11) 3_567 yes
N1 H1 O8 0.87 1.91 2.748(5) 159.7 4_666 yes
N2 H2 O11 0.87 2.07 2.893(4) 156.4 4_665 yes
N3 H3 O2 0.87 1.93 2.773(5) 163.6 4_565 yes
N4 H4A O5 0.87 2.01 2.827(4) 157.2 4_566 yes

_refine_diff_density_max         2.603
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_4_F
_database_code_depnum_ccdc_archive 'CCDC 1958345'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 F4 N5 O15 S Tb'
_chemical_formula_weight         1244.07

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.259(2)
_cell_length_b                   14.542(2)
_cell_length_c                   16.277(3)
_cell_angle_alpha                74.901(7)
_cell_angle_beta                 89.893(7)
_cell_angle_gamma                61.587(7)
_cell_volume                     2836.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    53501
_cell_measurement_theta_min      1.641
_cell_measurement_theta_max      25.085

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.457
_exptl_absorpt_coefficient_mu    1.364
_exptl_crystal_F_000             1276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.754

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            53501
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10027
_reflns_number_gt                9388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.5608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     679
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.30240(2) 0.39491(2) 0.27303(2) 0.03301(6) Uani 1 1 d . . . . .
S1 S 0.42784(8) 0.09746(7) 0.30106(7) 0.0608(2) Uani 1 1 d . . . . .
O1S O 0.3666(3) 0.1251(3) 0.5260(2) 0.0925(10) Uani 1 1 d . . . . .
H1S H 0.327030 0.189953 0.493886 0.139 Uiso 1 1 d R U . . .
H2S H 0.439641 0.106713 0.549846 0.139 Uiso 1 1 d R U . . .
O7 O 0.3836(2) 0.5149(2) 0.22077(15) 0.0546(6) Uani 1 1 d . . . . .
O2S O 0.4194(3) 0.9059(4) 0.5129(2) 0.1093(13) Uani 1 1 d . . . . .
H3S H 0.439366 0.847028 0.553124 0.164 Uiso 1 1 d R U . . .
H4S H 0.437532 0.955540 0.533466 0.164 Uiso 1 1 d R U . . .
N3 N 0.4220(3) 0.5953(3) 0.0965(2) 0.0646(9) Uani 1 1 d . . . . .
H3 H 0.451228 0.582692 0.051487 0.078 Uiso 1 1 calc R U . . .
F3 F 0.2885(4) 1.0099(3) 0.1189(3) 0.1270(13) Uani 1 1 d . . . . .
O6 O 0.0510(3) 0.4243(3) 0.09564(19) 0.0785(9) Uani 1 1 d . . . . .
N4 N 0.3318(2) 0.6040(2) 0.42115(19) 0.0476(7) Uani 1 1 d . . . . .
H4 H 0.388660 0.587013 0.453485 0.057 Uiso 1 1 calc R U . . .
F4 F 0.0049(3) 1.0268(2) 0.3700(3) 0.1260(14) Uani 1 1 d . . . . .
O12 O 0.5234(2) 0.4188(2) 0.4437(2) 0.0681(8) Uani 1 1 d . . . . .
O13 O 0.4000(2) 0.20322(18) 0.31851(15) 0.0530(6) Uani 1 1 d . . . . .
N1 N -0.0137(2) 0.5921(2) 0.3585(2) 0.0528(7) Uani 1 1 d . . . . .
H1 H -0.028829 0.578807 0.409977 0.063 Uiso 1 1 calc R U . . .
O8 O 0.4206(2) 0.3459(2) 0.16891(17) 0.0619(7) Uani 1 1 d . . . . .
N2 N 0.0727(3) 0.6030(2) 0.02621(19) 0.0539(7) Uani 1 1 d . . . . .
H2 H 0.029787 0.587213 0.003751 0.065 Uiso 1 1 calc R U . . .
F2 F 0.0245(4) 1.0064(3) -0.1430(3) 0.1470(18) Uani 1 1 d . . . . .
O10 O 0.26052(17) 0.53412(18) 0.34705(15) 0.0454(5) Uani 1 1 d . . . . .
O11 O 0.44532(17) 0.34826(17) 0.38025(14) 0.0443(5) Uani 1 1 d . . . . .
C18 C 0.4145(3) 0.5133(3) 0.1507(2) 0.0538(8) Uani 1 1 d . . . . .
C19 C 0.3869(3) 0.7003(3) 0.1052(2) 0.0607(9) Uani 1 1 d . . . . .
C24 C 0.3232(4) 0.7393(4) 0.1658(3) 0.0721(11) Uani 1 1 d . . . . .
H24 H 0.302970 0.694455 0.204149 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2898(5) 0.8429(4) 0.1701(3) 0.0859(14) Uani 1 1 d . . . . .
H23 H 0.247165 0.868461 0.211037 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3200(5) 0.9082(4) 0.1134(4) 0.0877(15) Uani 1 1 d . . . . .
C21 C 0.3819(5) 0.8728(5) 0.0532(4) 0.0961(17) Uani 1 1 d . . . . .
H21 H 0.401705 0.918612 0.015390 0.115 Uiso 1 1 calc R U . . .
C20 C 0.4158(5) 0.7685(4) 0.0480(3) 0.0824(14) Uani 1 1 d . . . . .
H20 H 0.457813 0.744038 0.006366 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4437(4) 0.4124(4) 0.1208(3) 0.0745(13) Uani 1 1 d . . . . .
O9 O 0.4851(5) 0.4046(4) 0.0557(3) 0.155(3) Uani 1 1 d . . . . .
O5 O 0.19975(19) 0.35155(18) 0.18978(14) 0.0462(5) Uani 1 1 d . . . . .
C9 C 0.1275(3) 0.4250(3) 0.1291(2) 0.0483(8) Uani 1 1 d . . . . .
C10 C 0.1394(3) 0.5283(3) 0.09607(19) 0.0421(7) Uani 1 1 d . . . . .
C11 C 0.0637(3) 0.7062(3) -0.0160(2) 0.0544(9) Uani 1 1 d . . . . .
C16 C 0.1163(5) 0.7491(4) 0.0170(4) 0.0986(19) Uani 1 1 d . . . . .
H16 H 0.162134 0.709050 0.068979 0.118 Uiso 1 1 calc R U . . .
C15 C 0.1027(6) 0.8509(5) -0.0255(4) 0.116(2) Uani 1 1 d . . . . .
H15 H 0.137786 0.880310 -0.002357 0.139 Uiso 1 1 calc R U . . .
C14 C 0.0370(5) 0.9068(4) -0.1015(4) 0.0949(17) Uani 1 1 d . . . . .
C13 C -0.0177(5) 0.8674(4) -0.1347(3) 0.0924(17) Uani 1 1 d . . . . .
H13 H -0.063866 0.908300 -0.186421 0.111 Uiso 1 1 calc R U . . .
C12 C -0.0047(4) 0.7665(3) -0.0917(3) 0.0714(12) Uani 1 1 d . . . . .
H12 H -0.042652 0.739189 -0.114086 0.086 Uiso 1 1 calc R U . . .
O4 O 0.20754(19) 0.53628(19) 0.13507(14) 0.0474(5) Uani 1 1 d . . . . .
C26 C 0.3363(2) 0.5263(3) 0.38956(19) 0.0391(6) Uani 1 1 d . . . . .
C27 C 0.2444(3) 0.7111(3) 0.4078(2) 0.0480(8) Uani 1 1 d . . . . .
C28 C 0.2600(3) 0.7794(3) 0.4444(3) 0.0676(11) Uani 1 1 d . . . . .
H28 H 0.325074 0.753199 0.478146 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1801(4) 0.8856(4) 0.4314(4) 0.0857(15) Uani 1 1 d . . . . .
H29 H 0.190846 0.932104 0.455186 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0842(4) 0.9217(3) 0.3827(3) 0.0800(14) Uani 1 1 d . . . . .
C31 C 0.0671(4) 0.8576(3) 0.3453(3) 0.0771(13) Uani 1 1 d . . . . .
H31 H 0.001928 0.884957 0.311208 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1470(3) 0.7509(3) 0.3582(3) 0.0625(10) Uani 1 1 d . . . . .
H32 H 0.135420 0.705564 0.333538 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4470(3) 0.4210(3) 0.4074(2) 0.0439(7) Uani 1 1 d . . . . .
C34 C 0.4292(4) 0.1217(4) 0.1884(3) 0.0829(14) Uani 1 1 d . . . . .
H34A H 0.446679 0.055983 0.173888 0.124 Uiso 1 1 calc R U . . .
H34B H 0.359405 0.178899 0.158517 0.124 Uiso 1 1 calc R U . . .
H34C H 0.482115 0.143285 0.171942 0.124 Uiso 1 1 calc R U . . .
C33 C 0.3080(4) 0.0873(4) 0.3062(4) 0.0855(14) Uani 1 1 d . . . . .
H33A H 0.321089 0.020649 0.295396 0.128 Uiso 1 1 calc R U . . .
H33B H 0.286980 0.087292 0.362225 0.128 Uiso 1 1 calc R U . . .
H33C H 0.251377 0.148583 0.263566 0.128 Uiso 1 1 calc R U . . .
O2 O 0.23064(19) 0.34294(18) 0.40094(15) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.1460(3) 0.4131(3) 0.4196(3) 0.0591(10) Uani 1 1 d . . . . .
O3 O 0.1153(3) 0.4110(3) 0.4895(2) 0.1144(17) Uani 1 1 d . . . . .
C2 C 0.0756(2) 0.5129(3) 0.3423(2) 0.0441(7) Uani 1 1 d . . . . .
C3 C -0.0862(3) 0.6951(3) 0.3009(2) 0.0493(8) Uani 1 1 d . . . . .
C8 C -0.0647(3) 0.7358(3) 0.2206(3) 0.0646(10) Uani 1 1 d . . . . .
H8 H -0.000512 0.693930 0.201982 0.078 Uiso 1 1 calc R U . . .
C7 C -0.1379(4) 0.8379(4) 0.1686(3) 0.0779(13) Uani 1 1 d . . . . .
H7 H -0.123863 0.866231 0.114820 0.094 Uiso 1 1 calc R U . . .
C6 C -0.2316(4) 0.8968(4) 0.1974(3) 0.0874(15) Uani 1 1 d . . . . .
C5 C -0.2540(4) 0.8604(4) 0.2761(3) 0.0902(16) Uani 1 1 d . . . . .
H5 H -0.318119 0.903246 0.294237 0.108 Uiso 1 1 calc R U . . .
C4 C -0.1802(3) 0.7589(3) 0.3286(3) 0.0683(11) Uani 1 1 d . . . . .
H4A H -0.193947 0.733033 0.383187 0.082 Uiso 1 1 calc R U . . .
F1 F -0.3043(3) 0.9956(3) 0.1446(2) 0.1440(17) Uani 1 1 d . . . . .
O1 O 0.10550(18) 0.5155(2) 0.27175(15) 0.0508(6) Uani 1 1 d . . . . .
C40 C 0.2299(9) 0.4111(8) 0.8532(6) 0.154(3) Uani 1 1 d . U . . .
H40A H 0.265115 0.357385 0.822551 0.184 Uiso 1 1 calc R U . . .
H40B H 0.152915 0.441805 0.838290 0.184 Uiso 1 1 calc R U . . .
C44 C 0.0648(6) 0.6994(6) 0.6181(6) 0.122(2) Uani 1 1 d . U . . .
H44A H 0.080164 0.655093 0.579295 0.147 Uiso 1 1 calc R U . . .
H44B H 0.099735 0.743400 0.601938 0.147 Uiso 1 1 calc R U . . .
C46 C -0.1040(6) 0.8407(7) 0.5193(6) 0.137(3) Uani 1 1 d . U . . .
H46A H -0.179983 0.885629 0.518461 0.205 Uiso 1 1 calc R U . . .
H46B H -0.072890 0.886556 0.498065 0.205 Uiso 1 1 calc R U . . .
H46C H -0.092540 0.794325 0.483477 0.205 Uiso 1 1 calc R U . . .
C43 C 0.1115(6) 0.6270(7) 0.7055(6) 0.126(2) Uani 1 1 d . U . . .
H43A H 0.081147 0.578562 0.718209 0.151 Uiso 1 1 calc R U . . .
H43B H 0.086730 0.671970 0.744093 0.151 Uiso 1 1 calc R U . . .
N5 N 0.2325(4) 0.5565(4) 0.7284(4) 0.1047(11) Uani 1 1 d . U . . .
C35 C 0.2720(5) 0.4802(5) 0.6728(4) 0.1047(11) Uani 1 1 d . U . . .
H35A H 0.223469 0.450872 0.673041 0.126 Uiso 1 1 calc R U . . .
H35B H 0.263084 0.524723 0.614382 0.126 Uiso 1 1 calc R U . . .
C36 C 0.3775(6) 0.3911(6) 0.6908(6) 0.142(3) Uani 1 1 d . U . . .
H36A H 0.385360 0.343576 0.747721 0.170 Uiso 1 1 calc R U . . .
H36B H 0.426352 0.419364 0.693913 0.170 Uiso 1 1 calc R U . . .
C37 C 0.4139(8) 0.3241(7) 0.6336(6) 0.179(4) Uani 1 1 d D U . . .
H37A H 0.352670 0.319017 0.614340 0.214 Uiso 1 1 calc R U . . .
H37B H 0.429089 0.365392 0.583481 0.214 Uiso 1 1 calc R U . . .
C45 C -0.0539(6) 0.7740(7) 0.6065(6) 0.132(2) Uani 1 1 d . U . . .
H45A H -0.087926 0.730118 0.627530 0.158 Uiso 1 1 calc R U . . .
H45B H -0.068324 0.822120 0.642083 0.158 Uiso 1 1 calc R U . . .
C48 C 0.2549(7) 0.7142(7) 0.7436(8) 0.185(4) Uani 1 1 d . U . . .
H48A H 0.268765 0.688599 0.805956 0.222 Uiso 1 1 calc R U . . .
H48B H 0.177425 0.760437 0.728142 0.222 Uiso 1 1 calc R U . . .
C39 C 0.2530(8) 0.4935(7) 0.8206(6) 0.153(3) Uani 1 1 d . U . . .
H39A H 0.329315 0.462480 0.838845 0.184 Uiso 1 1 calc R U . . .
H39B H 0.215627 0.547231 0.850876 0.184 Uiso 1 1 calc R U . . .
C38 C 0.4998(8) 0.2202(7) 0.6564(7) 0.174(4) Uani 1 1 d D U . . .
H38A H 0.509548 0.191065 0.608549 0.261 Uiso 1 1 calc R U . . .
H38B H 0.563590 0.221604 0.672858 0.261 Uiso 1 1 calc R U . . .
H38C H 0.486504 0.174825 0.703986 0.261 Uiso 1 1 calc R U . . .
C47 C 0.2811(7) 0.6261(6) 0.7175(8) 0.174(4) Uani 1 1 d . U . . .
H47A H 0.356302 0.576403 0.741365 0.209 Uiso 1 1 calc R U . . .
H47B H 0.279908 0.650737 0.655902 0.209 Uiso 1 1 calc R U . . .
C41 C 0.2572(10) 0.3518(8) 0.9449(6) 0.172(4) Uani 1 1 d D U . . .
H41A H 0.328075 0.338725 0.963782 0.207 Uiso 1 1 calc R U . . .
H41B H 0.206769 0.400057 0.974709 0.207 Uiso 1 1 calc R U . . .
C42 C 0.2581(12) 0.2528(9) 0.9724(7) 0.234(7) Uani 1 1 d D U . . .
H42A H 0.277297 0.223907 1.033779 0.351 Uiso 1 1 calc R U . . .
H42B H 0.187792 0.263820 0.956805 0.351 Uiso 1 1 calc R U . . .
H42C H 0.309725 0.202171 0.945821 0.351 Uiso 1 1 calc R U . . .
C50 C 0.2848(9) 0.8777(8) 0.7328(11) 0.251(7) Uani 1 1 d D U . . .
H50A H 0.332329 0.899205 0.702469 0.377 Uiso 1 1 calc R U . . .
H50B H 0.211538 0.934809 0.712707 0.377 Uiso 1 1 calc R U . . .
H50C H 0.300976 0.865105 0.793290 0.377 Uiso 1 1 calc R U . . .
C49 C 0.2985(8) 0.7820(8) 0.7184(10) 0.241(7) Uani 1 1 d D U . . .
H49A H 0.287415 0.800844 0.656168 0.289 Uiso 1 1 calc R U . . .
H49B H 0.375300 0.732350 0.735351 0.289 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O13 2.344(2) . ?
Tb1 O8 2.386(2) . ?
Tb1 O5 2.389(2) . ?
Tb1 O11 2.396(2) . ?
Tb1 O2 2.421(2) . ?
Tb1 O10 2.454(2) . ?
Tb1 O4 2.461(2) . ?
Tb1 O1 2.501(2) . ?
Tb1 O7 2.501(2) . ?
S1 O13 1.500(2) . ?
S1 C34 1.777(5) . ?
S1 C33 1.784(5) . ?
O1S H1S 0.8483 . ?
O1S H2S 0.9945 . ?
O7 C18 1.224(4) . ?
O2S H3S 0.8486 . ?
O2S H4S 1.0016 . ?
N3 C18 1.336(5) . ?
N3 C19 1.411(5) . ?
N3 H3 0.8600 . ?
F3 C22 1.354(6) . ?
O6 C9 1.226(4) . ?
N4 C26 1.333(4) . ?
N4 C27 1.415(4) . ?
N4 H4 0.8600 . ?
F4 C30 1.359(5) . ?
O12 C25 1.223(4) . ?
N1 C2 1.334(4) . ?
N1 C3 1.411(5) . ?
N1 H1 0.8600 . ?
O8 C17 1.250(5) . ?
N2 C10 1.325(4) . ?
N2 C11 1.421(4) . ?
N2 H2 0.8600 . ?
F2 C14 1.353(5) . ?
O10 C26 1.226(4) . ?
O11 C25 1.258(4) . ?
C18 C17 1.534(6) . ?
C19 C24 1.385(6) . ?
C19 C20 1.387(6) . ?
C24 C23 1.368(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.368(7) . ?
C23 H23 0.9300 . ?
C22 C21 1.354(8) . ?
C21 C20 1.383(7) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C17 O9 1.216(5) . ?
O5 C9 1.259(4) . ?
C9 C10 1.548(5) . ?
C10 O4 1.228(4) . ?
C11 C16 1.365(6) . ?
C11 C12 1.365(5) . ?
C16 C15 1.378(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.352(7) . ?
C15 H15 0.9300 . ?
C14 C13 1.347(7) . ?
C13 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C26 C25 1.546(4) . ?
C27 C32 1.381(5) . ?
C27 C28 1.383(5) . ?
C28 C29 1.372(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.347(6) . ?
C31 C32 1.378(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O2 C1 1.257(4) . ?
C1 O3 1.215(5) . ?
C1 C2 1.538(5) . ?
C2 O1 1.222(4) . ?
C3 C4 1.376(5) . ?
C3 C8 1.386(5) . ?
C8 C7 1.373(6) . ?
C8 H8 0.9300 . ?
C7 C6 1.363(7) . ?
C7 H7 0.9300 . ?
C6 F1 1.350(5) . ?
C6 C5 1.352(7) . ?
C5 C4 1.372(6) . ?
C5 H5 0.9300 . ?
C4 H4A 0.9300 . ?
C40 C39 1.367(11) . ?
C40 C41 1.460(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C44 C43 1.460(10) . ?
C44 C45 1.491(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C45 1.447(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C43 N5 1.512(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N5 C47 1.451(8) . ?
N5 C39 1.486(9) . ?
N5 C35 1.515(7) . ?
C35 C36 1.405(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.441(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.367(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C48 C47 1.338(12) . ?
C48 C49 1.379(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C41 C42 1.386(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C50 C49 1.393(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Tb1 O8 74.86(9) . . ?
O13 Tb1 O5 78.69(8) . . ?
O8 Tb1 O5 81.94(9) . . ?
O13 Tb1 O11 74.75(8) . . ?
O8 Tb1 O11 93.01(9) . . ?
O5 Tb1 O11 153.36(8) . . ?
O13 Tb1 O2 75.44(8) . . ?
O8 Tb1 O2 150.26(8) . . ?
O5 Tb1 O2 90.91(8) . . ?
O11 Tb1 O2 80.56(8) . . ?
O13 Tb1 O10 133.12(8) . . ?
O8 Tb1 O10 130.14(9) . . ?
O5 Tb1 O10 135.47(8) . . ?
O11 Tb1 O10 66.14(7) . . ?
O2 Tb1 O10 73.63(8) . . ?
O13 Tb1 O4 135.31(8) . . ?
O8 Tb1 O4 73.43(9) . . ?
O5 Tb1 O4 66.41(7) . . ?
O11 Tb1 O4 137.12(8) . . ?
O2 Tb1 O4 129.66(8) . . ?
O10 Tb1 O4 91.54(8) . . ?
O13 Tb1 O1 127.62(9) . . ?
O8 Tb1 O1 136.78(9) . . ?
O5 Tb1 O1 69.99(8) . . ?
O11 Tb1 O1 126.33(7) . . ?
O2 Tb1 O1 64.52(8) . . ?
O10 Tb1 O1 65.64(7) . . ?
O4 Tb1 O1 65.54(8) . . ?
O13 Tb1 O7 124.36(9) . . ?
O8 Tb1 O7 64.84(9) . . ?
O5 Tb1 O7 128.05(8) . . ?
O11 Tb1 O7 70.96(8) . . ?
O2 Tb1 O7 136.89(8) . . ?
O10 Tb1 O7 65.57(8) . . ?
O4 Tb1 O7 66.43(8) . . ?
O1 Tb1 O7 108.00(9) . . ?
O13 S1 C34 106.26(19) . . ?
O13 S1 C33 105.8(2) . . ?
C34 S1 C33 98.0(3) . . ?
H1S O1S H2S 116.2 . . ?
C18 O7 Tb1 114.6(2) . . ?
H3S O2S H4S 109.5 . . ?
C18 N3 C19 126.9(3) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.7(3) . . ?
C26 N4 H4 116.2 . . ?
C27 N4 H4 116.2 . . ?
S1 O13 Tb1 148.39(15) . . ?
C2 N1 C3 127.4(3) . . ?
C2 N1 H1 116.3 . . ?
C3 N1 H1 116.3 . . ?
C17 O8 Tb1 121.8(2) . . ?
C10 N2 C11 127.7(3) . . ?
C10 N2 H2 116.2 . . ?
C11 N2 H2 116.2 . . ?
C26 O10 Tb1 116.91(19) . . ?
C25 O11 Tb1 120.38(19) . . ?
O7 C18 N3 124.4(4) . . ?
O7 C18 C17 118.6(3) . . ?
N3 C18 C17 116.9(3) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 N3 123.5(4) . . ?
C20 C19 N3 117.6(4) . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C21 C22 F3 119.5(5) . . ?
C21 C22 C23 121.5(5) . . ?
F3 C22 C23 119.0(5) . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O9 C17 O8 127.4(5) . . ?
O9 C17 C18 119.2(4) . . ?
O8 C17 C18 113.4(3) . . ?
C9 O5 Tb1 120.5(2) . . ?
O6 C9 O5 128.2(3) . . ?
O6 C9 C10 118.3(3) . . ?
O5 C9 C10 113.5(3) . . ?
O4 C10 N2 124.8(3) . . ?
O4 C10 C9 119.4(3) . . ?
N2 C10 C9 115.8(3) . . ?
C16 C11 C12 119.0(4) . . ?
C16 C11 N2 123.3(3) . . ?
C12 C11 N2 117.7(3) . . ?
C11 C16 C15 121.0(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 F2 120.2(5) . . ?
C15 C14 F2 118.0(5) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C10 O4 Tb1 116.7(2) . . ?
O10 C26 N4 124.7(3) . . ?
O10 C26 C25 119.2(3) . . ?
N4 C26 C25 116.0(3) . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 N4 123.5(3) . . ?
C28 C27 N4 117.4(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 F4 119.1(4) . . ?
C31 C30 C29 122.2(4) . . ?
F4 C30 C29 118.7(4) . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O12 C25 O11 128.6(3) . . ?
O12 C25 C26 118.0(3) . . ?
O11 C25 C26 113.4(3) . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 O2 Tb1 120.1(2) . . ?
O3 C1 O2 128.2(4) . . ?
O3 C1 C2 118.3(3) . . ?
O2 C1 C2 113.5(3) . . ?
O1 C2 N1 124.8(3) . . ?
O1 C2 C1 118.7(3) . . ?
N1 C2 C1 116.4(3) . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 N1 117.3(3) . . ?
C8 C3 N1 123.2(3) . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
F1 C6 C5 119.3(5) . . ?
F1 C6 C7 117.9(5) . . ?
C5 C6 C7 122.8(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C2 O1 Tb1 115.6(2) . . ?
C39 C40 C41 120.9(10) . . ?
C39 C40 H40A 107.1 . . ?
C41 C40 H40A 107.1 . . ?
C39 C40 H40B 107.1 . . ?
C41 C40 H40B 107.1 . . ?
H40A C40 H40B 106.8 . . ?
C43 C44 C45 114.4(7) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C43 N5 119.7(6) . . ?
C44 C43 H43A 107.4 . . ?
N5 C43 H43A 107.4 . . ?
C44 C43 H43B 107.4 . . ?
N5 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C47 N5 C39 109.3(7) . . ?
C47 N5 C43 109.4(6) . . ?
C39 N5 C43 106.1(6) . . ?
C47 N5 C35 112.9(6) . . ?
C39 N5 C35 110.6(5) . . ?
C43 N5 C35 108.2(5) . . ?
C36 C35 N5 121.0(7) . . ?
C36 C35 H35A 107.1 . . ?
N5 C35 H35A 107.1 . . ?
C36 C35 H35B 107.1 . . ?
N5 C35 H35B 107.1 . . ?
H35A C35 H35B 106.8 . . ?
C35 C36 C37 119.3(9) . . ?
C35 C36 H36A 107.5 . . ?
C37 C36 H36A 107.5 . . ?
C35 C36 H36B 107.5 . . ?
C37 C36 H36B 107.5 . . ?
H36A C36 H36B 107.0 . . ?
C38 C37 C36 123.7(9) . . ?
C38 C37 H37A 106.4 . . ?
C36 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C46 C45 C44 115.7(8) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C47 C48 C49 124.1(12) . . ?
C47 C48 H48A 106.3 . . ?
C49 C48 H48A 106.3 . . ?
C47 C48 H48B 106.3 . . ?
C49 C48 H48B 106.3 . . ?
H48A C48 H48B 106.4 . . ?
C40 C39 N5 125.6(9) . . ?
C40 C39 H39A 105.9 . . ?
N5 C39 H39A 105.9 . . ?
C40 C39 H39B 105.9 . . ?
N5 C39 H39B 105.9 . . ?
H39A C39 H39B 106.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 N5 130.3(10) . . ?
C48 C47 H47A 104.7 . . ?
N5 C47 H47A 104.7 . . ?
C48 C47 H47B 104.7 . . ?
N5 C47 H47B 104.7 . . ?
H47A C47 H47B 105.7 . . ?
C42 C41 C40 119.1(10) . . ?
C42 C41 H41A 107.5 . . ?
C40 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C40 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 C50 136.2(14) . . ?
C48 C49 H49A 103.1 . . ?
C50 C49 H49A 103.1 . . ?
C48 C49 H49B 103.1 . . ?
C50 C49 H49B 103.1 . . ?
H49A C49 H49B 105.1 . . ?

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
C34 S1 O13 Tb1 35.6(4) . . . . ?
C33 S1 O13 Tb1 -67.8(4) . . . . ?
Tb1 O7 C18 N3 153.7(3) . . . . ?
Tb1 O7 C18 C17 -24.3(4) . . . . ?
C19 N3 C18 O7 -6.6(7) . . . . ?
C19 N3 C18 C17 171.5(4) . . . . ?
C18 N3 C19 C24 -10.7(7) . . . . ?
C18 N3 C19 C20 171.0(4) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
N3 C19 C24 C23 -178.7(5) . . . . ?
C19 C24 C23 C22 0.1(8) . . . . ?
C24 C23 C22 C21 0.1(9) . . . . ?
C24 C23 C22 F3 -178.7(5) . . . . ?
F3 C22 C21 C20 179.0(5) . . . . ?
C23 C22 C21 C20 0.2(9) . . . . ?
C22 C21 C20 C19 -0.6(9) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
N3 C19 C20 C21 179.0(5) . . . . ?
Tb1 O8 C17 O9 -164.8(6) . . . . ?
Tb1 O8 C17 C18 15.1(6) . . . . ?
O7 C18 C17 O9 -172.4(5) . . . . ?
N3 C18 C17 O9 9.5(7) . . . . ?
O7 C18 C17 O8 7.7(6) . . . . ?
N3 C18 C17 O8 -170.5(4) . . . . ?
Tb1 O5 C9 O6 -159.2(4) . . . . ?
Tb1 O5 C9 C10 19.5(4) . . . . ?
C11 N2 C10 O4 -1.8(6) . . . . ?
C11 N2 C10 C9 177.9(4) . . . . ?
O6 C9 C10 O4 171.4(4) . . . . ?
O5 C9 C10 O4 -7.5(5) . . . . ?
O6 C9 C10 N2 -8.3(5) . . . . ?
O5 C9 C10 N2 172.9(3) . . . . ?
C10 N2 C11 C16 -8.2(7) . . . . ?
C10 N2 C11 C12 174.5(4) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
N2 C11 C16 C15 -178.3(6) . . . . ?
C11 C16 C15 C14 -1.0(11) . . . . ?
C16 C15 C14 C13 2.4(12) . . . . ?
C16 C15 C14 F2 -179.6(7) . . . . ?
C15 C14 C13 C12 -1.7(11) . . . . ?
F2 C14 C13 C12 -179.6(6) . . . . ?
C16 C11 C12 C13 1.8(8) . . . . ?
N2 C11 C12 C13 179.2(5) . . . . ?
C14 C13 C12 C11 -0.4(9) . . . . ?
N2 C10 O4 Tb1 172.2(3) . . . . ?
C9 C10 O4 Tb1 -7.5(4) . . . . ?
Tb1 O10 C26 N4 167.7(3) . . . . ?
Tb1 O10 C26 C25 -10.9(4) . . . . ?
C27 N4 C26 O10 -4.9(6) . . . . ?
C27 N4 C26 C25 173.7(3) . . . . ?
C26 N4 C27 C32 0.6(6) . . . . ?
C26 N4 C27 C28 -177.3(4) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
N4 C27 C28 C29 177.6(5) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 C31 -1.9(9) . . . . ?
C28 C29 C30 F4 179.7(5) . . . . ?
F4 C30 C31 C32 -179.7(5) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C28 C27 C32 C31 0.4(7) . . . . ?
N4 C27 C32 C31 -177.4(4) . . . . ?
Tb1 O11 C25 O12 -159.6(3) . . . . ?
Tb1 O11 C25 C26 19.1(4) . . . . ?
O10 C26 C25 O12 174.0(3) . . . . ?
N4 C26 C25 O12 -4.7(5) . . . . ?
O10 C26 C25 O11 -4.9(4) . . . . ?
N4 C26 C25 O11 176.4(3) . . . . ?
Tb1 O2 C1 O3 -157.8(5) . . . . ?
Tb1 O2 C1 C2 21.6(5) . . . . ?
C3 N1 C2 O1 -4.6(6) . . . . ?
C3 N1 C2 C1 174.1(3) . . . . ?
O3 C1 C2 O1 -179.7(4) . . . . ?
O2 C1 C2 O1 0.9(5) . . . . ?
O3 C1 C2 N1 1.6(6) . . . . ?
O2 C1 C2 N1 -177.8(3) . . . . ?
C2 N1 C3 C4 172.2(4) . . . . ?
C2 N1 C3 C8 -10.7(6) . . . . ?
C4 C3 C8 C7 -1.5(7) . . . . ?
N1 C3 C8 C7 -178.5(4) . . . . ?
C3 C8 C7 C6 -0.6(8) . . . . ?
C8 C7 C6 F1 -177.9(5) . . . . ?
C8 C7 C6 C5 2.0(9) . . . . ?
F1 C6 C5 C4 178.7(5) . . . . ?
C7 C6 C5 C4 -1.2(10) . . . . ?
C6 C5 C4 C3 -0.9(9) . . . . ?
C8 C3 C4 C5 2.3(7) . . . . ?
N1 C3 C4 C5 179.5(4) . . . . ?
N1 C2 O1 Tb1 157.3(3) . . . . ?
C1 C2 O1 Tb1 -21.3(4) . . . . ?
C45 C44 C43 N5 -173.0(6) . . . . ?
C44 C43 N5 C47 62.3(9) . . . . ?
C44 C43 N5 C39 -179.9(7) . . . . ?
C44 C43 N5 C35 -61.1(8) . . . . ?
C47 N5 C35 C36 71.1(9) . . . . ?
C39 N5 C35 C36 -51.8(9) . . . . ?
C43 N5 C35 C36 -167.6(7) . . . . ?
N5 C35 C36 C37 -176.5(7) . . . . ?
C35 C36 C37 C38 -160.1(10) . . . . ?
C43 C44 C45 C46 -175.3(7) . . . . ?
C41 C40 C39 N5 177.7(8) . . . . ?
C47 N5 C39 C40 -172.2(9) . . . . ?
C43 N5 C39 C40 69.9(10) . . . . ?
C35 N5 C39 C40 -47.2(11) . . . . ?
C49 C48 C47 N5 -170.4(10) . . . . ?
C39 N5 C47 C48 -68.7(13) . . . . ?
C43 N5 C47 C48 47.1(14) . . . . ?
C35 N5 C47 C48 167.7(11) . . . . ?
C39 C40 C41 C42 -163.9(12) . . . . ?
C47 C48 C49 C50 177.8(15) . . . . ?

_refine_diff_density_max         1.398
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_2_Cl
_database_code_depnum_ccdc_archive 'CCDC 1830425'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H68 Cl4 Gd N5 O16 S'
_chemical_formula_weight         1326.17

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1427(6)
_cell_length_b                   26.4518(10)
_cell_length_c                   16.2848(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.531(3)
_cell_angle_gamma                90
_cell_volume                     6091.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    49547
_cell_measurement_theta_min      3.187
_cell_measurement_theta_max      67.390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             2716
_exptl_absorpt_coefficient_mu    9.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.298

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            49547
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         67.390
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             10531
_reflns_number_gt                8182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+5.5882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10531
_refine_ls_number_parameters     693
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.52404(2) 0.79768(2) 0.36964(2) 0.03683(10) Uani 1 1 d . . . . .
Cl3 Cl 0.50839(19) 0.49637(7) 0.63647(15) 0.1203(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2076(2) 0.50895(9) 0.38324(16) 0.1424(10) Uani 1 1 d . . . . .
Cl1 Cl 0.48368(19) 0.49263(7) 0.11483(16) 0.1347(10) Uani 1 1 d . . . . .
S1 S 0.56459(14) 0.92412(6) 0.30230(11) 0.0645(7) Uani 0.834(5) 1 d . . P A 1
O1 O 0.7667(3) 0.77322(15) 0.2074(2) 0.0704(11) Uani 1 1 d . . . . .
O1S O 0.6226(4) 0.07526(19) 0.4823(3) 0.1159(18) Uani 1 1 d . . . . .
H1S H 0.662404 0.106510 0.483235 0.174 Uiso 1 1 d R U . . .
H2S H 0.601121 0.081892 0.539156 0.174 Uiso 1 1 d R U . . .
O2S O 0.4233(4) 0.0848(2) 0.4347(3) 0.1119(18) Uani 1 1 d . . . . .
H3S H 0.387001 0.099827 0.480546 0.168 Uiso 1 1 d R U . . .
H4S H 0.493502 0.084827 0.434646 0.168 Uiso 1 1 d R U . . .
O3S O 0.3089(7) 0.0048(3) 0.4151(6) 0.195(4) Uani 1 1 d . . . . .
H5S H 0.369375 0.023888 0.414494 0.292 Uiso 1 1 d R U . . .
H6S H 0.282475 -0.019112 0.455894 0.292 Uiso 1 1 d R U . . .
C21 C 0.4051(5) 0.5798(2) 0.6629(4) 0.084(2) Uani 1 1 d . . . . .
H21 H 0.374868 0.561028 0.703208 0.101 Uiso 1 1 calc R U . . .
C13 C 0.1982(5) 0.5824(3) 0.2678(5) 0.092(2) Uani 1 1 d . . . . .
H13 H 0.155807 0.561282 0.240402 0.111 Uiso 1 1 calc R U . . .
C1 C 0.6875(4) 0.77629(19) 0.2376(3) 0.0497(12) Uani 1 1 d . . . . .
C29 C 0.8486(6) 0.5789(2) 0.4759(5) 0.087(2) Uani 1 1 d . . . . .
H29 H 0.896754 0.559501 0.498930 0.104 Uiso 1 1 calc R U . . .
O9 O 0.4913(2) 0.73446(12) 0.4776(2) 0.0540(9) Uani 1 1 d . . . . .
C18 C 0.4224(4) 0.74112(17) 0.5211(3) 0.0454(11) Uani 1 1 d . . . . .
N3 N 0.3901(3) 0.70731(14) 0.5750(3) 0.0522(10) Uani 1 1 d . . . . .
H3 H 0.343205 0.716988 0.604359 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4231(4) 0.65764(18) 0.5900(3) 0.0523(12) Uani 1 1 d . . . . .
C24 C 0.4973(5) 0.6360(2) 0.5469(4) 0.0739(18) Uani 1 1 d . . . . .
H24 H 0.529837 0.654809 0.508056 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5221(5) 0.5865(2) 0.5623(5) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.571353 0.571943 0.533160 0.103 Uiso 1 1 calc R U . . .
C22 C 0.4761(5) 0.5589(2) 0.6187(4) 0.0754(18) Uani 1 1 d . . . . .
C20 C 0.3779(4) 0.6291(2) 0.6477(4) 0.0705(17) Uani 1 1 d . . . . .
H20 H 0.328231 0.643045 0.677078 0.085 Uiso 1 1 calc R U . . .
C17 C 0.3656(4) 0.79094(17) 0.5132(3) 0.0461(11) Uani 1 1 d . . . . .
O7 O 0.2914(3) 0.79494(14) 0.5503(3) 0.0708(11) Uani 1 1 d . . . . .
O8 O 0.4032(2) 0.82249(12) 0.46576(19) 0.0486(8) Uani 1 1 d . . . . .
O5 O 0.4345(3) 0.82043(14) 0.2491(2) 0.0654(10) Uani 1 1 d . . . . .
C9 C 0.3814(5) 0.7893(2) 0.2159(4) 0.0764(19) Uani 1 1 d . . . . .
C10 C 0.3526(4) 0.74483(19) 0.2731(3) 0.0528(13) Uani 1 1 d . . . . .
O6 O 0.3794(3) 0.74652(14) 0.3445(2) 0.0584(9) Uani 1 1 d . . . . .
N2 N 0.3042(3) 0.70707(16) 0.2395(3) 0.0637(12) Uani 1 1 d . . . . .
H2 H 0.284003 0.711634 0.190120 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2822(4) 0.6599(2) 0.2764(4) 0.0568(13) Uani 1 1 d . . . . .
C12 C 0.2206(5) 0.6281(2) 0.2355(4) 0.0752(17) Uani 1 1 d . . . . .
H12 H 0.194228 0.638025 0.185515 0.090 Uiso 1 1 calc R U . . .
C14 C 0.2379(6) 0.5672(3) 0.3409(5) 0.086(2) Uani 1 1 d . . . . .
C15 C 0.2998(5) 0.5973(2) 0.3815(4) 0.0794(18) Uani 1 1 d . . . . .
H15 H 0.327068 0.586516 0.430733 0.095 Uiso 1 1 calc R U . . .
C16 C 0.3222(5) 0.6436(2) 0.3499(4) 0.0706(16) Uani 1 1 d . . . . .
H16 H 0.364590 0.664417 0.377883 0.085 Uiso 1 1 calc R U . . .
O4 O 0.3536(5) 0.7887(2) 0.1440(4) 0.145(3) Uani 1 1 d . . . . .
O3 O 0.5464(2) 0.72973(12) 0.2663(2) 0.0519(8) Uani 1 1 d . . . . .
C2 C 0.6211(3) 0.73055(18) 0.2277(3) 0.0454(11) Uani 1 1 d . . . . .
O2 O 0.6528(2) 0.81265(12) 0.2778(2) 0.0524(8) Uani 1 1 d . . . . .
N1 N 0.6502(3) 0.69394(15) 0.1783(3) 0.0540(11) Uani 1 1 d . . . . .
H1 H 0.701606 0.699823 0.152156 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6072(4) 0.64621(19) 0.1633(3) 0.0549(13) Uani 1 1 d . . . . .
C8 C 0.5225(5) 0.6320(2) 0.1978(4) 0.0772(19) Uani 1 1 d . . . . .
H8 H 0.490356 0.654439 0.231500 0.093 Uiso 1 1 calc R U . . .
C7 C 0.4854(5) 0.5849(2) 0.1824(5) 0.085(2) Uani 1 1 d . . . . .
H7 H 0.428330 0.575398 0.205713 0.102 Uiso 1 1 calc R U . . .
C6 C 0.5322(6) 0.5523(2) 0.1332(4) 0.083(2) Uani 1 1 d . . . . .
C5 C 0.6154(5) 0.5654(2) 0.0987(5) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.646856 0.542643 0.065070 0.107 Uiso 1 1 calc R U . . .
C4 C 0.6537(5) 0.6128(2) 0.1136(4) 0.0754(18) Uani 1 1 d . . . . .
H4 H 0.710771 0.621964 0.089873 0.090 Uiso 1 1 calc R U . . .
O13 O 0.5303(2) 0.88603(12) 0.3650(2) 0.0557(9) Uani 1 1 d . . . . .
O12 O 0.6572(3) 0.73907(13) 0.4002(2) 0.0565(9) Uani 1 1 d . . . . .
C26 C 0.6911(4) 0.74109(19) 0.4695(3) 0.0527(12) Uani 1 1 d . . . . .
C25 C 0.6740(5) 0.7893(2) 0.5211(4) 0.0698(17) Uani 1 1 d . . . . .
O11 O 0.6220(3) 0.82094(13) 0.4859(2) 0.0584(9) Uani 1 1 d . . . . .
O10 O 0.7103(5) 0.79242(18) 0.5883(4) 0.140(3) Uani 1 1 d . . . . .
N4 N 0.7401(3) 0.70417(16) 0.5049(3) 0.0620(12) Uani 1 1 d . . . . .
H4A H 0.763478 0.710225 0.552826 0.074 Uiso 1 1 calc R U . . .
C27 C 0.7576(4) 0.6556(2) 0.4712(4) 0.0594(14) Uani 1 1 d . . . . .
C28 C 0.8297(5) 0.6272(2) 0.5063(4) 0.0723(17) Uani 1 1 d . . . . .
H28 H 0.865147 0.640124 0.549826 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7960(6) 0.5606(2) 0.4123(5) 0.093(2) Uani 1 1 d . . . . .
Cl5 Cl 0.8223(2) 0.50025(8) 0.37490(19) 0.1499(11) Uani 1 1 d . . . . .
C31 C 0.7244(6) 0.5873(3) 0.3782(5) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.688483 0.573688 0.335559 0.103 Uiso 1 1 calc R U . . .
C32 C 0.7054(5) 0.6351(2) 0.4077(4) 0.0708(16) Uani 1 1 d . . . . .
H32 H 0.656454 0.653814 0.384194 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5710(7) 0.9803(3) 0.3589(5) 0.1187(15) Uani 1 1 d . . . . .
H33A H 0.592439 1.007199 0.324122 0.178 Uiso 1 1 calc R U . A 1
H33B H 0.509576 0.988460 0.379689 0.178 Uiso 1 1 calc R U . A 1
H33C H 0.614579 0.976091 0.403950 0.178 Uiso 1 1 calc R U . A 1
C34 C 0.4699(7) 0.9415(3) 0.2432(5) 0.1187(15) Uani 1 1 d . . . . .
H34A H 0.489694 0.965626 0.202906 0.178 Uiso 1 1 calc R U . A 1
H34B H 0.444355 0.912196 0.216141 0.178 Uiso 1 1 calc R U . A 1
H34C H 0.422447 0.956305 0.277381 0.178 Uiso 1 1 calc R U . A 1
S1' S 0.4830(9) 0.9284(4) 0.3312(7) 0.086(4) Uani 0.166(5) 1 d . . P A 2
N5 N 0.0266(6) 0.7742(3) 0.3792(5) 0.1187(15) Uani 1 1 d D U . . .
C43 C 0.0935(8) 0.7436(4) 0.4297(7) 0.143(4) Uani 1 1 d D U . . .
H43A H 0.140128 0.730057 0.392284 0.172 Uiso 1 1 calc R U . . .
H43B H 0.126695 0.766949 0.465625 0.172 Uiso 1 1 calc R U . . .
C36 C -0.0938(8) 0.8430(4) 0.4022(9) 0.159(4) Uani 1 1 d . U . . .
H36A H -0.143202 0.825284 0.372178 0.191 Uiso 1 1 calc R U . . .
H36B H -0.059142 0.862722 0.362305 0.191 Uiso 1 1 calc R U . . .
C37 C -0.1402(9) 0.8786(4) 0.4563(10) 0.198(6) Uani 1 1 d D U . . .
H37A H -0.172138 0.858605 0.497582 0.238 Uiso 1 1 calc R U . . .
H37B H -0.090311 0.896927 0.484731 0.238 Uiso 1 1 calc R U . . .
C35 C -0.0317(8) 0.8064(4) 0.4327(8) 0.140(4) Uani 1 1 d . U . . .
H35A H -0.069060 0.783685 0.466134 0.168 Uiso 1 1 calc R U . . .
H35B H 0.011527 0.823633 0.469759 0.168 Uiso 1 1 calc R U . . .
C38 C -0.2060(10) 0.9152(5) 0.4291(14) 0.292(11) Uani 1 1 d D U . . .
H38A H -0.227616 0.934559 0.475126 0.439 Uiso 1 1 calc R U . . .
H38B H -0.176363 0.937317 0.390298 0.439 Uiso 1 1 calc R U . . .
H38C H -0.258907 0.898659 0.403262 0.439 Uiso 1 1 calc R U . . .
C44 C 0.0639(9) 0.7032(4) 0.4788(7) 0.144(4) Uani 1 1 d D U . . .
H44A H 0.033325 0.678936 0.442674 0.172 Uiso 1 1 calc R U . . .
H44B H 0.015324 0.716241 0.514800 0.172 Uiso 1 1 calc R U . . .
C46 C 0.1091(9) 0.6305(4) 0.5715(8) 0.170(5) Uani 1 1 d D U . . .
H46A H 0.164035 0.619070 0.601204 0.255 Uiso 1 1 calc R U . . .
H46B H 0.058657 0.636615 0.609321 0.255 Uiso 1 1 calc R U . . .
H46C H 0.089954 0.605145 0.532661 0.255 Uiso 1 1 calc R U . . .
C45 C 0.1304(8) 0.6752(4) 0.5301(7) 0.148(4) Uani 1 1 d D U . . .
H45A H 0.184061 0.667540 0.495503 0.177 Uiso 1 1 calc R U . . .
H45B H 0.153056 0.698716 0.571445 0.177 Uiso 1 1 calc R U . . .
C48 C 0.1366(9) 0.8475(5) 0.3515(11) 0.217(6) Uani 1 1 d D U . . .
H48A H 0.166992 0.833156 0.399738 0.260 Uiso 1 1 calc R U . . .
H48B H 0.089607 0.870664 0.372750 0.260 Uiso 1 1 calc R U . . .
C47 C 0.0819(9) 0.8078(4) 0.3229(8) 0.173(5) Uani 1 1 d D U . . .
H47A H 0.123495 0.785897 0.291950 0.208 Uiso 1 1 calc R U . . .
H47B H 0.036976 0.821921 0.283848 0.208 Uiso 1 1 calc R U . . .
C49 C 0.2098(11) 0.8822(6) 0.3201(12) 0.253(8) Uani 1 1 d D U . . .
H49A H 0.217231 0.910098 0.358309 0.303 Uiso 1 1 calc R U . . .
H49B H 0.269622 0.864304 0.318118 0.303 Uiso 1 1 calc R U . . .
C50 C 0.1893(15) 0.9016(9) 0.2424(13) 0.365(15) Uani 1 1 d D U . . .
H50A H 0.239409 0.923678 0.225752 0.547 Uiso 1 1 calc R U . . .
H50B H 0.183437 0.874249 0.203899 0.547 Uiso 1 1 calc R U . . .
H50C H 0.131003 0.920079 0.244122 0.547 Uiso 1 1 calc R U . . .
C39 C -0.0329(9) 0.7414(4) 0.3284(7) 0.164(4) Uani 1 1 d D U . . .
H39A H -0.078949 0.726878 0.365342 0.197 Uiso 1 1 calc R U . . .
H39B H -0.067867 0.763772 0.292043 0.197 Uiso 1 1 calc R U . . .
C42 C -0.0829(12) 0.6245(6) 0.2357(11) 0.247(8) Uani 1 1 d D U . . .
H42A H -0.118467 0.613079 0.188736 0.371 Uiso 1 1 calc R U . . .
H42B H -0.027735 0.603780 0.242669 0.371 Uiso 1 1 calc R U . . .
H42C H -0.121409 0.622201 0.283797 0.371 Uiso 1 1 calc R U . . .
C41 C -0.0559(12) 0.6741(5) 0.2240(10) 0.219(7) Uani 1 1 d D U . . .
H41A H -0.113616 0.692986 0.213830 0.263 Uiso 1 1 calc R U . . .
H41B H -0.020813 0.674736 0.173085 0.263 Uiso 1 1 calc R U . . .
C40 C -0.0030(13) 0.7026(5) 0.2806(9) 0.239(7) Uani 1 1 d D U . . .
H40A H 0.024042 0.678075 0.318373 0.287 Uiso 1 1 calc R U . . .
H40B H 0.049589 0.716053 0.249655 0.287 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O13 2.340(3) . ?
Gd1 O2 2.400(3) . ?
Gd1 O5 2.403(4) . ?
Gd1 O11 2.415(3) . ?
Gd1 O8 2.419(3) . ?
Gd1 O9 2.474(3) . ?
Gd1 O6 2.483(3) . ?
Gd1 O3 2.485(3) . ?
Gd1 O12 2.486(3) . ?
Cl3 C22 1.740(6) . ?
Cl2 C14 1.744(7) . ?
Cl1 C6 1.745(6) . ?
S1 O13 1.517(3) . ?
S1 C34 1.704(9) . ?
S1 C33 1.751(9) . ?
O1 C1 1.230(6) . ?
O1S H1S 0.9998 . ?
O1S H2S 0.9931 . ?
O2S H3S 0.9932 . ?
O2S H4S 0.9933 . ?
O3S H5S 0.9929 . ?
O3S H6S 0.9933 . ?
C21 C22 1.359(9) . ?
C21 C20 1.380(8) . ?
C21 H21 0.9300 . ?
C13 C12 1.358(9) . ?
C13 C14 1.370(10) . ?
C13 H13 0.9300 . ?
C1 O2 1.265(6) . ?
C1 C2 1.539(7) . ?
C29 C30 1.358(11) . ?
C29 C28 1.395(9) . ?
C29 H29 0.9300 . ?
O9 C18 1.223(6) . ?
C18 N3 1.336(6) . ?
C18 C17 1.548(7) . ?
N3 C19 1.415(6) . ?
N3 H3 0.8600 . ?
C19 C20 1.369(7) . ?
C19 C24 1.390(7) . ?
C24 C23 1.378(8) . ?
C24 H24 0.9300 . ?
C23 C22 1.346(9) . ?
C23 H23 0.9300 . ?
C20 H20 0.9300 . ?
C17 O7 1.219(6) . ?
C17 O8 1.258(5) . ?
O5 C9 1.237(7) . ?
C9 O4 1.231(8) . ?
C9 C10 1.557(8) . ?
C10 O6 1.220(6) . ?
C10 N2 1.326(6) . ?
N2 C11 1.422(7) . ?
N2 H2 0.8600 . ?
C11 C12 1.378(8) . ?
C11 C16 1.387(8) . ?
C12 H12 0.9300 . ?
C14 C15 1.352(9) . ?
C15 C16 1.368(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O3 C2 1.234(5) . ?
C2 N1 1.327(6) . ?
N1 C3 1.422(6) . ?
N1 H1 0.8600 . ?
C3 C4 1.370(7) . ?
C3 C8 1.380(8) . ?
C8 C7 1.375(8) . ?
C8 H8 0.9300 . ?
C7 C6 1.353(9) . ?
C7 H7 0.9300 . ?
C6 C5 1.355(9) . ?
C5 C4 1.387(8) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
O13 S1' 1.413(11) . ?
O12 C26 1.222(6) . ?
C26 N4 1.326(6) . ?
C26 C25 1.547(8) . ?
C25 O10 1.208(7) . ?
C25 O11 1.250(6) . ?
N4 C27 1.421(7) . ?
N4 H4A 0.8600 . ?
C27 C32 1.376(8) . ?
C27 C28 1.386(8) . ?
C28 H28 0.9300 . ?
C30 C31 1.349(10) . ?
C30 Cl5 1.751(7) . ?
C31 C32 1.380(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 S1' 1.905(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 S1' 1.483(13) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N5 C39 1.461(10) . ?
N5 C35 1.474(12) . ?
N5 C43 1.488(10) . ?
N5 C47 1.501(11) . ?
C43 C44 1.400(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C36 C35 1.395(14) . ?
C36 C37 1.451(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.412(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C44 C45 1.455(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C45 1.395(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C48 C47 1.384(14) . ?
C48 C49 1.478(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 C50 1.393(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C39 C40 1.359(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C42 C41 1.380(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 C40 1.401(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Gd1 O2 77.64(11) . . ?
O13 Gd1 O5 75.11(12) . . ?
O2 Gd1 O5 81.16(14) . . ?
O13 Gd1 O11 75.49(12) . . ?
O2 Gd1 O11 90.76(13) . . ?
O5 Gd1 O11 150.53(12) . . ?
O13 Gd1 O8 77.12(11) . . ?
O2 Gd1 O8 154.58(11) . . ?
O5 Gd1 O8 95.20(13) . . ?
O11 Gd1 O8 80.07(12) . . ?
O13 Gd1 O9 134.88(11) . . ?
O2 Gd1 O9 134.66(11) . . ?
O5 Gd1 O9 130.50(13) . . ?
O11 Gd1 O9 74.04(13) . . ?
O8 Gd1 O9 65.49(11) . . ?
O13 Gd1 O6 124.75(13) . . ?
O2 Gd1 O6 128.00(12) . . ?
O5 Gd1 O6 64.84(13) . . ?
O11 Gd1 O6 137.21(13) . . ?
O8 Gd1 O6 70.65(12) . . ?
O9 Gd1 O6 65.76(12) . . ?
O13 Gd1 O3 134.06(11) . . ?
O2 Gd1 O3 66.11(11) . . ?
O5 Gd1 O3 72.38(13) . . ?
O11 Gd1 O3 129.74(12) . . ?
O8 Gd1 O3 136.87(11) . . ?
O9 Gd1 O3 91.06(12) . . ?
O6 Gd1 O3 66.68(11) . . ?
O13 Gd1 O12 126.91(13) . . ?
O2 Gd1 O12 69.53(12) . . ?
O5 Gd1 O12 135.43(13) . . ?
O11 Gd1 O12 64.76(12) . . ?
O8 Gd1 O12 125.30(11) . . ?
O9 Gd1 O12 65.33(11) . . ?
O6 Gd1 O12 108.34(13) . . ?
O3 Gd1 O12 65.40(12) . . ?
O13 S1 C34 107.7(4) . . ?
O13 S1 C33 103.0(3) . . ?
C34 S1 C33 96.1(4) . . ?
H1S O1S H2S 91.0 . . ?
H3S O2S H4S 121.5 . . ?
H5S O3S H6S 131.3 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O1 C1 O2 128.1(5) . . ?
O1 C1 C2 117.6(4) . . ?
O2 C1 C2 114.4(4) . . ?
C30 C29 C28 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C18 O9 Gd1 118.0(3) . . ?
O9 C18 N3 124.3(4) . . ?
O9 C18 C17 119.3(4) . . ?
N3 C18 C17 116.4(4) . . ?
C18 N3 C19 128.4(4) . . ?
C18 N3 H3 115.8 . . ?
C19 N3 H3 115.8 . . ?
C20 C19 C24 118.6(5) . . ?
C20 C19 N3 118.4(5) . . ?
C24 C19 N3 123.0(5) . . ?
C23 C24 C19 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 Cl3 120.1(5) . . ?
C21 C22 Cl3 119.6(5) . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
O7 C17 O8 128.1(5) . . ?
O7 C17 C18 118.7(4) . . ?
O8 C17 C18 113.2(4) . . ?
C17 O8 Gd1 121.5(3) . . ?
C9 O5 Gd1 120.2(4) . . ?
O4 C9 O5 127.7(6) . . ?
O4 C9 C10 118.5(5) . . ?
O5 C9 C10 113.7(5) . . ?
O6 C10 N2 125.2(5) . . ?
O6 C10 C9 117.5(5) . . ?
N2 C10 C9 117.3(5) . . ?
C10 O6 Gd1 115.2(3) . . ?
C10 N2 C11 127.0(5) . . ?
C10 N2 H2 116.5 . . ?
C11 N2 H2 116.5 . . ?
C12 C11 C16 118.7(6) . . ?
C12 C11 N2 118.1(5) . . ?
C16 C11 N2 123.2(5) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 Cl2 119.1(6) . . ?
C13 C14 Cl2 120.1(6) . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C2 O3 Gd1 116.6(3) . . ?
O3 C2 N1 124.6(4) . . ?
O3 C2 C1 119.0(4) . . ?
N1 C2 C1 116.4(4) . . ?
C1 O2 Gd1 119.8(3) . . ?
C2 N1 C3 128.2(4) . . ?
C2 N1 H1 115.9 . . ?
C3 N1 H1 115.9 . . ?
C4 C3 C8 119.2(5) . . ?
C4 C3 N1 117.9(5) . . ?
C8 C3 N1 122.9(5) . . ?
C7 C8 C3 120.3(6) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 Cl1 119.0(5) . . ?
C5 C6 Cl1 120.1(5) . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
S1' O13 Gd1 141.9(6) . . ?
S1 O13 Gd1 134.2(2) . . ?
C26 O12 Gd1 116.6(3) . . ?
O12 C26 N4 124.6(5) . . ?
O12 C26 C25 118.4(5) . . ?
N4 C26 C25 117.0(5) . . ?
O10 C25 O11 127.8(6) . . ?
O10 C25 C26 118.8(5) . . ?
O11 C25 C26 113.4(5) . . ?
C25 O11 Gd1 121.3(3) . . ?
C26 N4 C27 126.2(5) . . ?
C26 N4 H4A 116.9 . . ?
C27 N4 H4A 116.9 . . ?
C32 C27 C28 119.0(6) . . ?
C32 C27 N4 123.5(5) . . ?
C28 C27 N4 117.5(5) . . ?
C27 C28 C29 119.5(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 Cl5 119.7(7) . . ?
C29 C30 Cl5 118.3(7) . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 121.1(6) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 S1' C34 128.0(9) . . ?
O13 S1' C33 100.0(8) . . ?
C34 S1' C33 97.8(8) . . ?
C39 N5 C35 110.8(9) . . ?
C39 N5 C43 110.4(8) . . ?
C35 N5 C43 110.2(9) . . ?
C39 N5 C47 107.8(10) . . ?
C35 N5 C47 108.5(8) . . ?
C43 N5 C47 109.1(9) . . ?
C44 C43 N5 122.6(10) . . ?
C44 C43 H43A 106.7 . . ?
N5 C43 H43A 106.7 . . ?
C44 C43 H43B 106.7 . . ?
N5 C43 H43B 106.7 . . ?
H43A C43 H43B 106.6 . . ?
C35 C36 C37 121.5(14) . . ?
C35 C36 H36A 107.0 . . ?
C37 C36 H36A 107.0 . . ?
C35 C36 H36B 107.0 . . ?
C37 C36 H36B 107.0 . . ?
H36A C36 H36B 106.7 . . ?
C38 C37 C36 123.7(16) . . ?
C38 C37 H37A 106.4 . . ?
C36 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C36 C35 N5 123.0(12) . . ?
C36 C35 H35A 106.6 . . ?
N5 C35 H35A 106.6 . . ?
C36 C35 H35B 106.6 . . ?
N5 C35 H35B 106.6 . . ?
H35A C35 H35B 106.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C44 C45 121.4(11) . . ?
C43 C44 H44A 107.0 . . ?
C45 C44 H44A 107.0 . . ?
C43 C44 H44B 107.0 . . ?
C45 C44 H44B 107.0 . . ?
H44A C44 H44B 106.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C45 C44 124.6(11) . . ?
C46 C45 H45A 106.2 . . ?
C44 C45 H45A 106.2 . . ?
C46 C45 H45B 106.2 . . ?
C44 C45 H45B 106.2 . . ?
H45A C45 H45B 106.4 . . ?
C47 C48 C49 138.4(17) . . ?
C47 C48 H48A 102.5 . . ?
C49 C48 H48A 102.5 . . ?
C47 C48 H48B 102.5 . . ?
C49 C48 H48B 102.5 . . ?
H48A C48 H48B 104.9 . . ?
C48 C47 N5 122.5(13) . . ?
C48 C47 H47A 106.7 . . ?
N5 C47 H47A 106.7 . . ?
C48 C47 H47B 106.7 . . ?
N5 C47 H47B 106.7 . . ?
H47A C47 H47B 106.6 . . ?
C50 C49 C48 113.7(18) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C39 N5 126.4(12) . . ?
C40 C39 H39A 105.7 . . ?
N5 C39 H39A 105.7 . . ?
C40 C39 H39B 105.7 . . ?
N5 C39 H39B 105.7 . . ?
H39A C39 H39B 106.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C41 C40 124.5(16) . . ?
C42 C41 H41A 106.2 . . ?
C40 C41 H41A 106.2 . . ?
C42 C41 H41B 106.2 . . ?
C40 C41 H41B 106.2 . . ?
H41A C41 H41B 106.4 . . ?
C39 C40 C41 128.1(15) . . ?
C39 C40 H40A 105.3 . . ?
C41 C40 H40A 105.3 . . ?
C39 C40 H40B 105.3 . . ?
C41 C40 H40B 105.3 . . ?
H40A C40 H40B 106.0 . . ?

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 O9 C18 N3 171.8(4) . . . . ?
Gd1 O9 C18 C17 -6.4(6) . . . . ?
O9 C18 N3 C19 -3.7(9) . . . . ?
C17 C18 N3 C19 174.5(5) . . . . ?
C18 N3 C19 C20 -178.9(6) . . . . ?
C18 N3 C19 C24 -1.1(9) . . . . ?
C20 C19 C24 C23 1.1(10) . . . . ?
N3 C19 C24 C23 -176.7(6) . . . . ?
C19 C24 C23 C22 -0.5(12) . . . . ?
C24 C23 C22 C21 -1.2(12) . . . . ?
C24 C23 C22 Cl3 179.6(6) . . . . ?
C20 C21 C22 C23 2.2(12) . . . . ?
C20 C21 C22 Cl3 -178.6(6) . . . . ?
C24 C19 C20 C21 -0.1(10) . . . . ?
N3 C19 C20 C21 177.8(6) . . . . ?
C22 C21 C20 C19 -1.6(11) . . . . ?
O9 C18 C17 O7 172.2(5) . . . . ?
N3 C18 C17 O7 -6.2(7) . . . . ?
O9 C18 C17 O8 -6.2(7) . . . . ?
N3 C18 C17 O8 175.4(4) . . . . ?
O7 C17 O8 Gd1 -161.8(5) . . . . ?
C18 C17 O8 Gd1 16.4(6) . . . . ?
Gd1 O5 C9 O4 -156.6(8) . . . . ?
Gd1 O5 C9 C10 20.2(8) . . . . ?
O4 C9 C10 O6 -178.7(7) . . . . ?
O5 C9 C10 O6 4.3(9) . . . . ?
O4 C9 C10 N2 4.2(10) . . . . ?
O5 C9 C10 N2 -172.9(6) . . . . ?
N2 C10 O6 Gd1 152.2(5) . . . . ?
C9 C10 O6 Gd1 -24.7(6) . . . . ?
O6 C10 N2 C11 -6.5(9) . . . . ?
C9 C10 N2 C11 170.4(6) . . . . ?
C10 N2 C11 C12 171.6(6) . . . . ?
C10 N2 C11 C16 -10.8(9) . . . . ?
C14 C13 C12 C11 -1.0(12) . . . . ?
C16 C11 C12 C13 1.5(10) . . . . ?
N2 C11 C12 C13 179.3(6) . . . . ?
C12 C13 C14 C15 -0.2(13) . . . . ?
C12 C13 C14 Cl2 178.9(6) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
Cl2 C14 C15 C16 -178.3(6) . . . . ?
C14 C15 C16 C11 -0.2(11) . . . . ?
C12 C11 C16 C15 -0.9(10) . . . . ?
N2 C11 C16 C15 -178.5(6) . . . . ?
Gd1 O3 C2 N1 170.8(4) . . . . ?
Gd1 O3 C2 C1 -7.9(6) . . . . ?
O1 C1 C2 O3 170.5(5) . . . . ?
O2 C1 C2 O3 -8.5(7) . . . . ?
O1 C1 C2 N1 -8.3(7) . . . . ?
O2 C1 C2 N1 172.7(5) . . . . ?
O1 C1 O2 Gd1 -157.4(5) . . . . ?
C2 C1 O2 Gd1 21.5(6) . . . . ?
O3 C2 N1 C3 -4.2(9) . . . . ?
C1 C2 N1 C3 174.5(5) . . . . ?
C2 N1 C3 C4 -175.7(6) . . . . ?
C2 N1 C3 C8 2.9(9) . . . . ?
C4 C3 C8 C7 0.1(11) . . . . ?
N1 C3 C8 C7 -178.5(6) . . . . ?
C3 C8 C7 C6 0.0(12) . . . . ?
C8 C7 C6 C5 0.0(13) . . . . ?
C8 C7 C6 Cl1 179.9(6) . . . . ?
C7 C6 C5 C4 0.0(13) . . . . ?
Cl1 C6 C5 C4 -179.9(6) . . . . ?
C8 C3 C4 C5 -0.2(10) . . . . ?
N1 C3 C4 C5 178.6(6) . . . . ?
C6 C5 C4 C3 0.1(12) . . . . ?
C34 S1 O13 Gd1 93.8(4) . . . . ?
C33 S1 O13 Gd1 -165.4(4) . . . . ?
Gd1 O12 C26 N4 158.3(4) . . . . ?
Gd1 O12 C26 C25 -20.0(6) . . . . ?
O12 C26 C25 O10 -177.1(7) . . . . ?
N4 C26 C25 O10 4.5(10) . . . . ?
O12 C26 C25 O11 3.0(8) . . . . ?
N4 C26 C25 O11 -175.4(5) . . . . ?
O10 C25 O11 Gd1 -163.0(7) . . . . ?
C26 C25 O11 Gd1 16.9(7) . . . . ?
O12 C26 N4 C27 -3.4(9) . . . . ?
C25 C26 N4 C27 174.8(6) . . . . ?
C26 N4 C27 C32 -18.6(9) . . . . ?
C26 N4 C27 C28 163.3(6) . . . . ?
C32 C27 C28 C29 0.9(9) . . . . ?
N4 C27 C28 C29 179.2(6) . . . . ?
C30 C29 C28 C27 0.0(11) . . . . ?
C28 C29 C30 C31 -1.3(12) . . . . ?
C28 C29 C30 Cl5 179.4(5) . . . . ?
C29 C30 C31 C32 1.5(12) . . . . ?
Cl5 C30 C31 C32 -179.2(5) . . . . ?
C28 C27 C32 C31 -0.7(10) . . . . ?
N4 C27 C32 C31 -178.8(6) . . . . ?
C30 C31 C32 C27 -0.5(11) . . . . ?
Gd1 O13 S1' C34 -62.6(16) . . . . ?
Gd1 O13 S1' C33 -170.8(5) . . . . ?
C39 N5 C43 C44 -51.6(14) . . . . ?
C35 N5 C43 C44 71.1(13) . . . . ?
C47 N5 C43 C44 -169.8(11) . . . . ?
C35 C36 C37 C38 -177.7(12) . . . . ?
C37 C36 C35 N5 -171.3(10) . . . . ?
C39 N5 C35 C36 -64.5(13) . . . . ?
C43 N5 C35 C36 173.1(10) . . . . ?
C47 N5 C35 C36 53.7(13) . . . . ?
N5 C43 C44 C45 -177.5(10) . . . . ?
C43 C44 C45 C46 -170.7(13) . . . . ?
C49 C48 C47 N5 167.5(16) . . . . ?
C39 N5 C47 C48 172.0(12) . . . . ?
C35 N5 C47 C48 52.0(15) . . . . ?
C43 N5 C47 C48 -68.1(14) . . . . ?
C47 C48 C49 C50 44(3) . . . . ?
C35 N5 C39 C40 -170.6(14) . . . . ?
C43 N5 C39 C40 -48.3(17) . . . . ?
C47 N5 C39 C40 70.8(16) . . . . ?
N5 C39 C40 C41 -171.9(15) . . . . ?
C42 C41 C40 C39 -108(2) . . . . ?

_refine_diff_density_max         1.440
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_3_Cl
_database_code_depnum_ccdc_archive 'CCDC 1830430'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H68 Cl4 Dy N5 O16 S'
_chemical_formula_weight         1331.45

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0648(4)
_cell_length_b                   26.3669(8)
_cell_length_c                   16.2078(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.377(3)
_cell_angle_gamma                90
_cell_volume                     6010.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28184
_cell_measurement_theta_min      2.4490
_cell_measurement_theta_max      26.3190

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.998
_exptl_crystal_size_mid          0.517
_exptl_crystal_size_min          0.374
_exptl_absorpt_coefficient_mu    1.523
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            145462
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12292
_reflns_number_gt                9050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+27.6946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12292
_refine_ls_number_parameters     702
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1758(5) 0.2906(2) 1.0186(4) 0.0462(15) Uani 1 1 d . . . . .
C2 C 0.1922(4) 0.2418(2) 0.9669(3) 0.0326(12) Uani 1 1 d . . . . .
C3 C 0.2589(4) 0.1557(2) 0.9679(4) 0.0393(13) Uani 1 1 d . . . . .
C4 C 0.2045(5) 0.1354(2) 0.9042(4) 0.0500(16) Uani 1 1 d . . . . .
H4 H 0.154978 0.154293 0.881468 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2234(5) 0.0877(3) 0.8744(5) 0.0615(19) Uani 1 1 d . . . . .
H5 H 0.186778 0.074100 0.831819 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2969(6) 0.0603(3) 0.9081(5) 0.0618(19) Uani 1 1 d . . . . .
C7 C 0.3514(5) 0.0791(2) 0.9709(5) 0.0581(18) Uani 1 1 d . . . . .
H7 H 0.401291 0.060021 0.992501 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3318(5) 0.1269(2) 1.0023(4) 0.0501(16) Uani 1 1 d . . . . .
H8 H 0.367237 0.139608 1.046324 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1882(4) 0.2770(2) 0.7374(3) 0.0333(12) Uani 1 1 d . . . . .
C10 C 0.1214(4) 0.2308(2) 0.7271(3) 0.0314(12) Uani 1 1 d . . . . .
C11 C 0.1070(4) 0.1465(2) 0.6624(3) 0.0386(13) Uani 1 1 d . . . . .
C12 C 0.1544(5) 0.1115(3) 0.6132(4) 0.0559(18) Uani 1 1 d . . . . .
H12 H 0.213029 0.119886 0.590644 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1150(6) 0.0647(3) 0.5977(5) 0.067(2) Uani 1 1 d . . . . .
H13 H 0.146719 0.041763 0.564183 0.081 Uiso 1 1 calc R U . . .
C14 C 0.0294(5) 0.0517(2) 0.6314(4) 0.0578(18) Uani 1 1 d . . . . .
C15 C -0.0174(5) 0.0851(3) 0.6805(5) 0.062(2) Uani 1 1 d . . . . .
H15 H -0.075435 0.076066 0.703424 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0205(5) 0.1324(2) 0.6966(4) 0.0535(17) Uani 1 1 d . . . . .
H16 H -0.011898 0.154950 0.730397 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1169(5) 0.2897(2) 0.7144(4) 0.0521(17) Uani 1 1 d . . . . .
C18 C -0.1461(4) 0.2455(2) 0.7718(4) 0.0372(13) Uani 1 1 d . . . . .
C19 C -0.2170(4) 0.1603(2) 0.7773(3) 0.0354(12) Uani 1 1 d . . . . .
C20 C -0.1756(5) 0.1448(2) 0.8514(4) 0.0499(16) Uani 1 1 d . . . . .
H20 H -0.132150 0.165716 0.878307 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1990(5) 0.0982(3) 0.8848(4) 0.0576(18) Uani 1 1 d . . . . .
H21 H -0.171305 0.087650 0.934159 0.069 Uiso 1 1 calc R U . . .
C22 C -0.2633(5) 0.0678(3) 0.8446(4) 0.0582(18) Uani 1 1 d . . . . .
C23 C -0.3027(5) 0.0818(3) 0.7707(5) 0.0612(19) Uani 1 1 d . . . . .
H23 H -0.344775 0.060193 0.743484 0.073 Uiso 1 1 calc R U . . .
C24 C -0.2799(4) 0.1281(2) 0.7367(4) 0.0476(15) Uani 1 1 d . . . . .
H24 H -0.306596 0.137841 0.686451 0.057 Uiso 1 1 calc R U . . .
C25 C -0.1326(4) 0.2912(2) 1.0121(3) 0.0305(11) Uani 1 1 d . . . . .
C26 C -0.0760(4) 0.24070(19) 1.0196(3) 0.0299(11) Uani 1 1 d . . . . .
C27 C -0.0746(4) 0.1573(2) 1.0884(3) 0.0375(13) Uani 1 1 d . . . . .
C28 C -0.0006(5) 0.1358(2) 1.0451(4) 0.0535(17) Uani 1 1 d . . . . .
H28 H 0.031996 0.154742 1.005958 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0249(5) 0.0859(3) 1.0603(5) 0.0610(19) Uani 1 1 d . . . . .
H29 H 0.074154 0.071165 1.030781 0.073 Uiso 1 1 calc R U . . .
C30 C -0.0220(5) 0.0583(2) 1.1186(4) 0.0520(16) Uani 1 1 d . . . . .
C31 C -0.0944(5) 0.0793(3) 1.1625(5) 0.062(2) Uani 1 1 d . . . . .
H31 H -0.125713 0.060314 1.202247 0.075 Uiso 1 1 calc R U . . .
C32 C -0.1211(5) 0.1290(2) 1.1478(4) 0.0529(17) Uani 1 1 d . . . . .
H32 H -0.170306 0.143457 1.177819 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0736(6) 0.4815(3) 0.8617(5) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.095455 0.508481 0.826921 0.114 Uiso 1 1 calc R U . A 1
H33B H 0.012638 0.490140 0.883898 0.114 Uiso 1 1 calc R U . A 1
H33C H 0.118206 0.476431 0.906090 0.114 Uiso 1 1 calc R U . A 1
C34 C -0.0359(6) 0.4422(3) 0.7434(5) 0.084(3) Uani 1 1 d . . . . .
H34A H -0.017388 0.466777 0.702927 0.126 Uiso 1 1 calc R U . B 1
H34B H -0.061381 0.412776 0.716117 0.126 Uiso 1 1 calc R U . B 1
H34C H -0.083447 0.456515 0.778647 0.126 Uiso 1 1 calc R U . B 1
N1 N 0.2418(3) 0.20451(17) 1.0025(3) 0.0383(11) Uani 1 1 d . . . . .
H1 H 0.265645 0.210454 1.050517 0.046 Uiso 1 1 calc R U . . .
N2 N 0.1510(3) 0.19412(17) 0.6776(3) 0.0378(11) Uani 1 1 d . . . . .
H2 H 0.203027 0.199819 0.651591 0.045 Uiso 1 1 calc R U . . .
N3 N -0.1951(3) 0.20697(18) 0.7389(3) 0.0406(11) Uani 1 1 d . . . . .
H3 H -0.215520 0.211006 0.689172 0.049 Uiso 1 1 calc R U . . .
N4 N -0.1082(3) 0.20685(17) 1.0742(3) 0.0340(10) Uani 1 1 d . . . . .
H4A H -0.154987 0.216541 1.104216 0.041 Uiso 1 1 calc R U . . .
N5 N -0.4685(4) 0.2754(2) 0.8790(3) 0.0590(15) Uani 1 1 d D . . . .
O1 O 0.1220(3) 0.32150(14) 0.9837(2) 0.0397(9) Uani 1 1 d . . . . .
O2 O 0.2138(5) 0.2939(2) 1.0861(3) 0.102(2) Uani 1 1 d . . . . .
O3 O 0.1587(3) 0.24000(15) 0.8973(2) 0.0386(9) Uani 1 1 d . . . . .
O4 O 0.1527(3) 0.31327(14) 0.7769(2) 0.0349(9) Uani 1 1 d . . . . .
O5 O 0.2689(3) 0.27325(17) 0.7074(3) 0.0497(11) Uani 1 1 d . . . . .
O6 O 0.0462(3) 0.22997(14) 0.7661(2) 0.0350(9) Uani 1 1 d . . . . .
O7 O -0.0630(3) 0.32083(14) 0.7478(2) 0.0447(10) Uani 1 1 d . . . . .
O8 O -0.1445(5) 0.2890(2) 0.6419(3) 0.108(3) Uani 1 1 d . . . . .
O9 O -0.1213(3) 0.24766(15) 0.8445(2) 0.0423(10) Uani 1 1 d . . . . .
O10 O -0.0946(2) 0.32270(13) 0.9647(2) 0.0310(8) Uani 1 1 d . . . . .
O11 O -0.2077(3) 0.29519(16) 1.0499(2) 0.0456(10) Uani 1 1 d . . . . .
O12 O -0.0061(3) 0.23441(14) 0.9754(2) 0.0362(9) Uani 1 1 d . . . . .
O13 O 0.0291(3) 0.38593(13) 0.8649(2) 0.0380(9) Uani 1 1 d D . . . .
O14 O 0.0746(4) 0.4150(2) 1.0654(3) 0.0767(15) Uani 1 1 d D . . . .
O15 O -0.1241(4) 0.4239(2) 1.0181(4) 0.0781(16) Uani 1 1 d D . . . .
O16 O -0.1890(6) 0.5033(3) 0.9107(5) 0.118(3) Uani 1 1 d D . . . .
S1 S 0.06368(12) 0.42460(6) 0.80280(10) 0.0425(6) Uani 0.913(5) 1 d . . P C 1
S1A S -0.019(2) 0.4284(11) 0.8318(17) 0.080(9) Uiso 0.087(5) 1 d . . P C 2
Cl1 Cl 0.3222(2) 0.00015(8) 0.86893(18) 0.1051(9) Uani 1 1 d . . . . .
Cl2 Cl -0.02088(19) -0.00759(8) 0.61361(16) 0.0969(8) Uani 1 1 d . . . . .
Cl3 Cl -0.2933(2) 0.00987(9) 0.88894(15) 0.0981(8) Uani 1 1 d . . . . .
Cl4 Cl 0.00964(18) -0.00470(7) 1.13628(15) 0.0871(7) Uani 1 1 d . . . . .
Dy01 Dy 0.02484(2) 0.29799(2) 0.86839(2) 0.02505(7) Uani 1 1 d . . . . .
C35 C -0.3995(9) 0.1311(4) 1.0777(8) 0.085(4) Uiso 0.766(6) 1 d D . P D 1
H35A H -0.347578 0.114833 1.105788 0.128 Uiso 0.766(6) 1 calc R U P D 1
H35B H -0.444355 0.143375 1.117358 0.128 Uiso 0.766(6) 1 calc R U P D 1
H35C H -0.430281 0.107185 1.041675 0.128 Uiso 0.766(6) 1 calc R U P D 1
C36 C -0.3625(7) 0.1748(4) 1.0277(6) 0.067(3) Uiso 0.766(6) 1 d D . P D 1
H36A H -0.316216 0.162261 0.988676 0.080 Uiso 0.766(6) 1 calc R U P D 1
H36B H -0.330287 0.198441 1.064338 0.080 Uiso 0.766(6) 1 calc R U P D 1
C37 C -0.4397(7) 0.2027(4) 0.9813(7) 0.066(3) Uiso 0.766(6) 1 d D . P D 1
H37A H -0.474058 0.179008 0.946315 0.079 Uiso 0.766(6) 1 calc R U P D 1
H37B H -0.484405 0.217028 1.020239 0.079 Uiso 0.766(6) 1 calc R U P D 1
C38 C -0.3989(6) 0.2444(3) 0.9292(5) 0.058(2) Uiso 0.766(6) 1 d D . P D 1
H38A H -0.353461 0.229365 0.891592 0.070 Uiso 0.766(6) 1 calc R U P D 1
H38B H -0.363974 0.267239 0.965111 0.070 Uiso 0.766(6) 1 calc R U P D 1
C39 C -0.5778(13) 0.1331(6) 0.7504(11) 0.140(6) Uiso 0.766(6) 1 d D . P D 1
H39A H -0.614982 0.114714 0.710504 0.209 Uiso 0.766(6) 1 calc R U P D 1
H39B H -0.527798 0.111768 0.771075 0.209 Uiso 0.766(6) 1 calc R U P D 1
H39C H -0.617787 0.143431 0.795146 0.209 Uiso 0.766(6) 1 calc R U P D 1
C40 C -0.5362(8) 0.1785(4) 0.7110(7) 0.080(3) Uiso 0.766(6) 1 d D . P D 1
H40A H -0.587705 0.198847 0.688737 0.096 Uiso 0.766(6) 1 calc R U P D 1
H40B H -0.498005 0.167286 0.664744 0.096 Uiso 0.766(6) 1 calc R U P D 1
C41 C -0.4752(8) 0.2120(5) 0.7650(7) 0.099(4) Uiso 0.766(6) 1 d D . P D 1
H41A H -0.440902 0.235670 0.730388 0.119 Uiso 0.766(6) 1 calc R U P D 1
H41B H -0.428735 0.191153 0.793644 0.119 Uiso 0.766(6) 1 calc R U P D 1
C42 C -0.5320(7) 0.2415(4) 0.8280(7) 0.081(4) Uiso 0.766(6) 1 d D . P D 1
H42A H -0.579439 0.261992 0.799800 0.097 Uiso 0.766(6) 1 calc R U P D 1
H42B H -0.564866 0.218051 0.863982 0.097 Uiso 0.766(6) 1 calc R U P D 1
C43 C -0.7070(8) 0.4156(5) 0.9186(8) 0.095(4) Uiso 0.766(6) 1 d D . P D 1
H43A H -0.731590 0.439075 0.958318 0.143 Uiso 0.766(6) 1 calc R U P D 1
H43B H -0.676321 0.433940 0.875055 0.143 Uiso 0.766(6) 1 calc R U P D 1
H43C H -0.758217 0.395811 0.895974 0.143 Uiso 0.766(6) 1 calc R U P D 1
C44 C -0.6358(8) 0.3808(4) 0.9601(7) 0.078(3) Uiso 0.766(6) 1 d D . P D 1
H44A H -0.584385 0.400735 0.983574 0.093 Uiso 0.766(6) 1 calc R U P D 1
H44B H -0.666442 0.362530 1.004535 0.093 Uiso 0.766(6) 1 calc R U P D 1
C45 C -0.5962(7) 0.3435(3) 0.8984(6) 0.064(3) Uiso 0.766(6) 1 d D . P D 1
H45A H -0.648293 0.324842 0.873275 0.076 Uiso 0.766(6) 1 calc R U P D 1
H45B H -0.563929 0.361983 0.855139 0.076 Uiso 0.766(6) 1 calc R U P D 1
C46 C -0.5277(6) 0.3065(3) 0.9372(5) 0.054(2) Uiso 0.766(6) 1 d D . P D 1
H46A H -0.484978 0.325230 0.973139 0.065 Uiso 0.766(6) 1 calc R U P D 1
H46B H -0.563636 0.283370 0.971573 0.065 Uiso 0.766(6) 1 calc R U P D 1
C47 C -0.3159(15) 0.4009(9) 0.7413(10) 0.165(8) Uiso 0.766(6) 1 d D . P D 1
H47A H -0.265149 0.419058 0.715224 0.248 Uiso 0.766(6) 1 calc R U P D 1
H47B H -0.334534 0.372763 0.707204 0.248 Uiso 0.766(6) 1 calc R U P D 1
H47C H -0.369205 0.423135 0.748660 0.248 Uiso 0.766(6) 1 calc R U P D 1
C48 C -0.2832(8) 0.3819(5) 0.8228(7) 0.095(4) Uiso 0.766(6) 1 d D . P D 1
H48A H -0.262855 0.410562 0.855980 0.114 Uiso 0.766(6) 1 calc R U P D 1
H48B H -0.228241 0.360273 0.814593 0.114 Uiso 0.766(6) 1 calc R U P D 1
C49 C -0.3556(8) 0.3529(4) 0.8696(7) 0.083(3) Uiso 0.766(6) 1 d D . P D 1
H49A H -0.402529 0.376961 0.889312 0.099 Uiso 0.766(6) 1 calc R U P D 1
H49B H -0.324480 0.338597 0.917765 0.099 Uiso 0.766(6) 1 calc R U P D 1
C50 C -0.4082(7) 0.3107(4) 0.8264(6) 0.073(3) Uiso 0.766(6) 1 d D . P D 1
H50A H -0.361837 0.290130 0.797576 0.087 Uiso 0.766(6) 1 calc R U P D 1
H50B H -0.449343 0.325787 0.784853 0.087 Uiso 0.766(6) 1 calc R U P D 1
C38A C -0.476(3) 0.2454(13) 0.9576(15) 0.099(14) Uiso 0.234(6) 1 d D . P D 2
H38C H -0.464830 0.268109 1.003886 0.119 Uiso 0.234(6) 1 calc R U P D 2
H38D H -0.539881 0.232325 0.962240 0.119 Uiso 0.234(6) 1 calc R U P D 2
C46A C -0.5612(16) 0.3037(13) 0.875(2) 0.095(13) Uiso 0.234(6) 1 d D . P D 2
H46C H -0.564927 0.321494 0.822989 0.114 Uiso 0.234(6) 1 calc R U P D 2
H46D H -0.612668 0.279272 0.876416 0.114 Uiso 0.234(6) 1 calc R U P D 2
C50A C -0.3747(15) 0.3023(14) 0.878(2) 0.107(15) Uiso 0.234(6) 1 d D . P D 2
H50C H -0.363180 0.318927 0.930910 0.129 Uiso 0.234(6) 1 calc R U P D 2
H50D H -0.323480 0.278556 0.868229 0.129 Uiso 0.234(6) 1 calc R U P D 2
C41A C -0.5341(16) 0.1945(7) 0.8015(14) 0.037(6) Uiso 0.234(6) 1 d D . P D 2
H41C H -0.477253 0.174230 0.793654 0.045 Uiso 0.234(6) 1 calc R U P D 2
H41D H -0.553313 0.188334 0.857958 0.045 Uiso 0.234(6) 1 calc R U P D 2
C45A C -0.576(2) 0.3413(13) 0.943(2) 0.086(12) Uiso 0.234(6) 1 d D . P D 2
H45C H -0.518911 0.361375 0.951010 0.103 Uiso 0.234(6) 1 calc R U P D 2
H45D H -0.588409 0.323394 0.994533 0.103 Uiso 0.234(6) 1 calc R U P D 2
C48A C -0.304(4) 0.3630(16) 0.759(4) 0.22(4) Uiso 0.234(6) 1 d D . P D 2
H48C H -0.320652 0.358251 0.700794 0.266 Uiso 0.234(6) 1 calc R U P D 2
H48D H -0.245159 0.345287 0.769235 0.266 Uiso 0.234(6) 1 calc R U P D 2
C49A C -0.381(2) 0.3405(11) 0.8106(18) 0.058(8) Uiso 0.234(6) 1 d D . P D 2
H49C H -0.412589 0.369436 0.835060 0.069 Uiso 0.234(6) 1 calc R U P D 2
H49D H -0.425879 0.326244 0.771454 0.069 Uiso 0.234(6) 1 calc R U P D 2
C40A C -0.6077(19) 0.1681(11) 0.751(2) 0.074(10) Uiso 0.234(6) 1 d D . P D 2
H40C H -0.626181 0.191783 0.708242 0.089 Uiso 0.234(6) 1 calc R U P D 2
H40D H -0.662458 0.164392 0.786712 0.089 Uiso 0.234(6) 1 calc R U P D 2
C43A C -0.687(3) 0.4126(15) 0.990(2) 0.107(15) Uiso 0.234(6) 1 d D . P D 2
H43D H -0.739943 0.432440 0.970153 0.161 Uiso 0.234(6) 1 calc R U P D 2
H43E H -0.705153 0.394382 1.038254 0.161 Uiso 0.234(6) 1 calc R U P D 2
H43F H -0.634638 0.434626 1.002258 0.161 Uiso 0.234(6) 1 calc R U P D 2
C36A C -0.409(3) 0.1799(13) 1.0496(19) 0.092(13) Uiso 0.234(6) 1 d D . P D 2
H36C H -0.376660 0.202921 1.087349 0.110 Uiso 0.234(6) 1 calc R U P D 2
H36D H -0.473935 0.176293 1.067441 0.110 Uiso 0.234(6) 1 calc R U P D 2
C44A C -0.658(3) 0.3758(15) 0.924(2) 0.102(15) Uiso 0.234(6) 1 d D . P D 2
H44C H -0.642643 0.394892 0.874715 0.123 Uiso 0.234(6) 1 calc R U P D 2
H44D H -0.712913 0.354788 0.910585 0.123 Uiso 0.234(6) 1 calc R U P D 2
C39A C -0.596(3) 0.1180(12) 0.709(3) 0.104(15) Uiso 0.234(6) 1 d D . P D 2
H39D H -0.653506 0.109248 0.680811 0.156 Uiso 0.234(6) 1 calc R U P D 2
H39E H -0.544667 0.120134 0.670399 0.156 Uiso 0.234(6) 1 calc R U P D 2
H39F H -0.581315 0.092463 0.749674 0.156 Uiso 0.234(6) 1 calc R U P D 2
C35A C -0.360(3) 0.1292(13) 1.052(3) 0.101(15) Uiso 0.234(6) 1 d D . P D 2
H35D H -0.362460 0.116103 1.107568 0.151 Uiso 0.234(6) 1 calc R U P D 2
H35E H -0.392669 0.106237 1.015686 0.151 Uiso 0.234(6) 1 calc R U P D 2
H35F H -0.295503 0.132835 1.035572 0.151 Uiso 0.234(6) 1 calc R U P D 2
C42A C -0.498(3) 0.2478(9) 0.8025(11) 0.075(11) Uiso 0.234(6) 1 d D . P D 2
H42C H -0.547691 0.268268 0.776761 0.090 Uiso 0.234(6) 1 calc R U P D 2
H42D H -0.444384 0.248687 0.765625 0.090 Uiso 0.234(6) 1 calc R U P D 2
C37A C -0.407(3) 0.2020(14) 0.964(2) 0.089(14) Uiso 0.234(6) 1 d D . P D 2
H37C H -0.343550 0.213654 0.951366 0.107 Uiso 0.234(6) 1 calc R U P D 2
H37D H -0.424460 0.176000 0.924238 0.107 Uiso 0.234(6) 1 calc R U P D 2
C47A C -0.291(4) 0.4185(16) 0.775(4) 0.123(19) Uiso 0.234(6) 1 d D . P D 2
H47D H -0.241051 0.431357 0.740418 0.185 Uiso 0.234(6) 1 calc R U P D 2
H47E H -0.348719 0.436313 0.763496 0.185 Uiso 0.234(6) 1 calc R U P D 2
H47F H -0.273251 0.423353 0.831914 0.185 Uiso 0.234(6) 1 calc R U P D 2
H14A H 0.082(2) 0.406(4) 1.0029(19) 0.185 Uiso 1 1 d D U . E 2
H16B H -0.160(9) 0.534(2) 0.918(7) 0.185 Uiso 1 1 d D U . F 2
H15A H -0.0676(17) 0.430(4) 1.043(3) 0.185 Uiso 1 1 d D U . G 2
H16A H -0.172(9) 0.484(4) 0.955(5) 0.185 Uiso 1 1 d D U . H 2
H15B H -0.116(7) 0.396(3) 0.988(7) 0.185 Uiso 1 1 d D U . I 2
H14B H 0.082(9) 0.3815(16) 1.076(6) 0.185 Uiso 1 1 d D U . J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.218(7) . ?
C1 O1 1.246(7) . ?
C1 C2 1.551(8) . ?
C2 O3 1.221(6) . ?
C2 N1 1.335(7) . ?
C3 C4 1.387(8) . ?
C3 C8 1.390(8) . ?
C3 N1 1.425(7) . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(10) . ?
C6 Cl1 1.745(7) . ?
C7 C8 1.388(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O5 1.242(6) . ?
C9 O4 1.257(6) . ?
C9 C10 1.545(7) . ?
C10 O6 1.236(6) . ?
C10 N2 1.326(6) . ?
C11 C16 1.390(8) . ?
C11 C12 1.392(8) . ?
C11 N2 1.422(7) . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(9) . ?
C14 Cl2 1.740(7) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O8 1.234(8) . ?
C17 O7 1.240(7) . ?
C17 C18 1.549(8) . ?
C18 O9 1.229(6) . ?
C18 N3 1.336(7) . ?
C19 C24 1.388(8) . ?
C19 C20 1.392(8) . ?
C19 N3 1.415(7) . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(10) . ?
C22 Cl3 1.740(7) . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O11 1.229(6) . ?
C25 O10 1.254(6) . ?
C25 C26 1.555(7) . ?
C26 O12 1.231(6) . ?
C26 N4 1.339(6) . ?
C27 C28 1.382(8) . ?
C27 C32 1.385(8) . ?
C27 N4 1.407(7) . ?
C28 C29 1.385(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(9) . ?
C30 Cl4 1.743(6) . ?
C31 C32 1.383(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 S1 1.783(7) . ?
C33 S1A 1.97(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 S1A 1.50(3) . ?
C34 S1 1.757(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?
N5 C42A 1.496(8) . ?
N5 C50A 1.498(8) . ?
N5 C46A 1.502(8) . ?
N5 C46 1.504(6) . ?
N5 C38A 1.504(8) . ?
N5 C42 1.506(7) . ?
N5 C38 1.510(6) . ?
N5 C50 1.523(7) . ?
O1 Dy01 2.390(4) . ?
O3 Dy01 2.468(4) . ?
O4 Dy01 2.373(3) . ?
O6 Dy01 2.462(3) . ?
O7 Dy01 2.382(4) . ?
O9 Dy01 2.475(4) . ?
O10 Dy01 2.391(3) . ?
O12 Dy01 2.453(3) . ?
O13 S1A 1.41(3) . ?
O13 S1 1.515(4) . ?
O13 Dy01 2.320(4) . ?
O14 H14A 1.043(16) . ?
O14 H14B 0.90(3) . ?
O15 H15A 0.90(3) . ?
O15 H15B 0.90(3) . ?
O16 H16B 0.91(3) . ?
O16 H16A 0.91(3) . ?
C35 C36 1.503(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.508(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.503(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.478(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.508(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.516(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.513(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.511(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.506(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.484(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.485(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.507(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C38A C37A 1.501(8) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C46A C45A 1.500(8) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C50A C49A 1.492(8) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C41A C40A 1.486(8) . ?
C41A C42A 1.493(8) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C45A C44A 1.502(8) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C48A C49A 1.493(8) . ?
C48A C47A 1.500(8) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C40A C39A 1.494(8) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C43A C44A 1.499(8) . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C36A C35A 1.499(8) . ?
C36A C37A 1.504(8) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 128.4(6) . . ?
O2 C1 C2 118.6(5) . . ?
O1 C1 C2 112.9(5) . . ?
O3 C2 N1 124.5(5) . . ?
O3 C2 C1 118.3(5) . . ?
N1 C2 C1 117.2(5) . . ?
C4 C3 C8 119.3(6) . . ?
C4 C3 N1 123.2(5) . . ?
C8 C3 N1 117.4(5) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 Cl1 119.2(6) . . ?
C5 C6 Cl1 119.2(6) . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O5 C9 O4 128.8(5) . . ?
O5 C9 C10 116.9(5) . . ?
O4 C9 C10 114.3(4) . . ?
O6 C10 N2 124.7(5) . . ?
O6 C10 C9 118.7(4) . . ?
N2 C10 C9 116.5(5) . . ?
C16 C11 C12 118.5(5) . . ?
C16 C11 N2 123.2(5) . . ?
C12 C11 N2 118.3(5) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 Cl2 118.8(5) . . ?
C13 C14 Cl2 121.1(5) . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O8 C17 O7 127.9(6) . . ?
O8 C17 C18 118.4(5) . . ?
O7 C17 C18 113.5(5) . . ?
O9 C18 N3 124.1(5) . . ?
O9 C18 C17 117.8(5) . . ?
N3 C18 C17 118.1(5) . . ?
C24 C19 C20 119.5(6) . . ?
C24 C19 N3 117.5(5) . . ?
C20 C19 N3 122.9(5) . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 Cl3 120.1(5) . . ?
C21 C22 Cl3 118.6(6) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O11 C25 O10 128.3(5) . . ?
O11 C25 C26 118.5(4) . . ?
O10 C25 C26 113.2(4) . . ?
O12 C26 N4 124.8(5) . . ?
O12 C26 C25 118.7(4) . . ?
N4 C26 C25 116.5(4) . . ?
C28 C27 C32 119.5(6) . . ?
C28 C27 N4 123.4(5) . . ?
C32 C27 N4 117.1(5) . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 Cl4 119.5(5) . . ?
C29 C30 Cl4 119.8(5) . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.1(6) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 125.8(5) . . ?
C2 N1 H1 117.1 . . ?
C3 N1 H1 117.1 . . ?
C10 N2 C11 127.7(5) . . ?
C10 N2 H2 116.1 . . ?
C11 N2 H2 116.1 . . ?
C18 N3 C19 126.8(5) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.8(5) . . ?
C26 N4 H4A 116.1 . . ?
C27 N4 H4A 116.1 . . ?
C42A N5 C50A 118(2) . . ?
C42A N5 C46A 88(2) . . ?
C50A N5 C46A 122(2) . . ?
C42A N5 C38A 115(2) . . ?
C50A N5 C38A 109(2) . . ?
C46A N5 C38A 103(2) . . ?
C46 N5 C42 109.8(6) . . ?
C46 N5 C38 108.4(6) . . ?
C42 N5 C38 110.7(7) . . ?
C46 N5 C50 109.4(6) . . ?
C42 N5 C50 112.7(7) . . ?
C38 N5 C50 105.7(6) . . ?
C1 O1 Dy01 121.8(4) . . ?
C2 O3 Dy01 116.1(3) . . ?
C9 O4 Dy01 119.6(3) . . ?
C10 O6 Dy01 116.1(3) . . ?
C17 O7 Dy01 120.3(4) . . ?
C18 O9 Dy01 113.9(3) . . ?
C25 O10 Dy01 121.6(3) . . ?
C26 O12 Dy01 117.7(3) . . ?
S1A O13 Dy01 142.0(12) . . ?
S1 O13 Dy01 134.2(2) . . ?
H14A O14 H14B 87(4) . . ?
H15A O15 H15B 106(5) . . ?
H16B O16 H16A 106(6) . . ?
O13 S1 C34 106.5(3) . . ?
O13 S1 C33 103.6(3) . . ?
C34 S1 C33 97.6(4) . . ?
O13 S1A C34 129(2) . . ?
O13 S1A C33 98.7(15) . . ?
C34 S1A C33 99.4(15) . . ?
O13 Dy01 O4 78.18(13) . . ?
O13 Dy01 O7 74.97(13) . . ?
O4 Dy01 O7 80.51(14) . . ?
O13 Dy01 O1 75.23(13) . . ?
O4 Dy01 O1 90.77(13) . . ?
O7 Dy01 O1 150.07(12) . . ?
O13 Dy01 O10 76.24(13) . . ?
O4 Dy01 O10 154.20(12) . . ?
O7 Dy01 O10 95.97(14) . . ?
O1 Dy01 O10 79.57(13) . . ?
O13 Dy01 O12 134.84(13) . . ?
O4 Dy01 O12 134.15(12) . . ?
O7 Dy01 O12 131.25(13) . . ?
O1 Dy01 O12 74.18(13) . . ?
O10 Dy01 O12 66.18(12) . . ?
O13 Dy01 O6 135.09(13) . . ?
O4 Dy01 O6 66.82(12) . . ?
O7 Dy01 O6 72.35(13) . . ?
O1 Dy01 O6 130.09(12) . . ?
O10 Dy01 O6 136.68(12) . . ?
O12 Dy01 O6 90.06(12) . . ?
O13 Dy01 O3 127.15(14) . . ?
O4 Dy01 O3 69.12(13) . . ?
O7 Dy01 O3 134.67(13) . . ?
O1 Dy01 O3 65.22(12) . . ?
O10 Dy01 O3 125.68(12) . . ?
O12 Dy01 O3 65.23(12) . . ?
O6 Dy01 O3 65.17(12) . . ?
O13 Dy01 O9 123.61(14) . . ?
O4 Dy01 O9 128.71(12) . . ?
O7 Dy01 O9 65.28(13) . . ?
O1 Dy01 O9 136.98(13) . . ?
O10 Dy01 O9 70.22(12) . . ?
O12 Dy01 O9 65.99(13) . . ?
O6 Dy01 O9 67.00(12) . . ?
O3 Dy01 O9 109.23(14) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 113.0(8) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 111.1(7) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 N5 116.8(6) . . ?
C37 C38 H38A 108.1 . . ?
N5 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
N5 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 116.7(11) . . ?
C39 C40 H40A 108.1 . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40B 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 C42 113.1(9) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N5 C42 C41 111.2(8) . . ?
N5 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N5 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 110.3(9) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 112.6(7) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N5 C46 C45 116.5(6) . . ?
N5 C46 H46A 108.2 . . ?
C45 C46 H46A 108.2 . . ?
N5 C46 H46B 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 114.7(12) . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 118.6(9) . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49B 107.7 . . ?
C50 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 N5 117.7(7) . . ?
C49 C50 H50A 107.9 . . ?
N5 C50 H50A 107.9 . . ?
C49 C50 H50B 107.9 . . ?
N5 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
C37A C38A N5 114.4(18) . . ?
C37A C38A H38C 108.7 . . ?
N5 C38A H38C 108.7 . . ?
C37A C38A H38D 108.7 . . ?
N5 C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C45A C46A N5 115.2(18) . . ?
C45A C46A H46C 108.5 . . ?
N5 C46A H46C 108.5 . . ?
C45A C46A H46D 108.5 . . ?
N5 C46A H46D 108.5 . . ?
H46C C46A H46D 107.5 . . ?
C49A C50A N5 106.1(16) . . ?
C49A C50A H50C 110.5 . . ?
N5 C50A H50C 110.5 . . ?
C49A C50A H50D 110.5 . . ?
N5 C50A H50D 110.5 . . ?
H50C C50A H50D 108.7 . . ?
C40A C41A C42A 133(2) . . ?
C40A C41A H41C 104.0 . . ?
C42A C41A H41C 104.0 . . ?
C40A C41A H41D 104.0 . . ?
C42A C41A H41D 104.0 . . ?
H41C C41A H41D 105.5 . . ?
C46A C45A C44A 111(2) . . ?
C46A C45A H45C 109.5 . . ?
C44A C45A H45C 109.5 . . ?
C46A C45A H45D 109.5 . . ?
C44A C45A H45D 109.5 . . ?
H45C C45A H45D 108.1 . . ?
C49A C48A C47A 112(3) . . ?
C49A C48A H48C 109.2 . . ?
C47A C48A H48C 109.2 . . ?
C49A C48A H48D 109.1 . . ?
C47A C48A H48D 109.1 . . ?
H48C C48A H48D 107.9 . . ?
C50A C49A C48A 130(3) . . ?
C50A C49A H49C 104.7 . . ?
C48A C49A H49C 104.7 . . ?
C50A C49A H49D 104.7 . . ?
C48A C49A H49D 104.7 . . ?
H49C C49A H49D 105.7 . . ?
C41A C40A C39A 126(3) . . ?
C41A C40A H40C 105.9 . . ?
C39A C40A H40C 105.9 . . ?
C41A C40A H40D 105.9 . . ?
C39A C40A H40D 105.9 . . ?
H40C C40A H40D 106.2 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C35A C36A C37A 111(2) . . ?
C35A C36A H36C 109.4 . . ?
C37A C36A H36C 109.4 . . ?
C35A C36A H36D 109.4 . . ?
C37A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
C43A C44A C45A 117(3) . . ?
C43A C44A H44C 108.0 . . ?
C45A C44A H44C 108.0 . . ?
C43A C44A H44D 108.0 . . ?
C45A C44A H44D 108.0 . . ?
H44C C44A H44D 107.3 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C42A N5 124.1(16) . . ?
C41A C42A H42C 106.3 . . ?
N5 C42A H42C 106.3 . . ?
C41A C42A H42D 106.3 . . ?
N5 C42A H42D 106.3 . . ?
H42C C42A H42D 106.4 . . ?
C38A C37A C36A 110(2) . . ?
C38A C37A H37C 109.6 . . ?
C36A C37A H37C 109.6 . . ?
C38A C37A H37D 109.6 . . ?
C36A C37A H37D 109.6 . . ?
H37C C37A H37D 108.1 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14 H14B^b O1 0.90(3) 2.25(9) 2.878(6) 126(8) . yes
O14 H14A^b O13 1.043(16) 2.415(10) 3.396(6) 156(3) . yes
O15 H15B^b O10 0.90(3) 1.98(6) 2.837(6) 158(12) . yes
O15 H15B^b O13 0.90(3) 2.87(10) 3.447(7) 123(9) . yes
O16 H16A^b O15 0.91(3) 2.00(5) 2.867(9) 158(12) . yes
O16 H16B^b O14 0.91(3) 1.83(5) 2.716(10) 165(13) 3_567 yes
N1 H1 O8 0.86 1.94 2.766(6) 160.1 4_666 yes
N2 H2 O11 0.86 2.08 2.892(6) 156.7 4_665 yes
N3 H3 O2 0.86 1.94 2.781(6) 164.3 4_565 yes
N4 H4A O5 0.86 2.01 2.824(6) 157.6 4_566 yes

_refine_diff_density_max         3.968
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.117

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

data_1_F
_database_code_depnum_ccdc_archive 'CCDC 2002706'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 Eu F4 N5 O15 S'
_chemical_formula_weight         1237.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2518(10)
_cell_length_b                   14.5549(9)
_cell_length_c                   16.2386(8)
_cell_angle_alpha                74.932(5)
_cell_angle_beta                 89.752(5)
_cell_angle_gamma                61.685(7)
_cell_volume                     2835.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14104
_cell_measurement_theta_min      2.3160
_cell_measurement_theta_max      24.9150

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.691
_exptl_crystal_size_mid          0.576
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    1.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            44030
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11584
_reflns_number_gt                8942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.8631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11584
_refine_ls_number_parameters     679
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.80153(2) 0.39631(2) 0.27285(2) 0.03315(10) Uani 1 1 d . . . . .
S1 S 0.92739(15) 0.09910(15) 0.30092(13) 0.0703(5) Uani 1 1 d . . . . .
O5 O 0.6991(3) 0.3527(3) 0.1905(2) 0.0508(10) Uani 1 1 d . . . . .
O2 O 0.7305(3) 0.3445(3) 0.4005(3) 0.0564(10) Uani 1 1 d . . . . .
O11 O 0.9442(3) 0.3497(3) 0.3785(2) 0.0480(9) Uani 1 1 d . . . . .
O6 O 0.7079(3) 0.5361(3) 0.1356(2) 0.0504(10) Uani 1 1 d . . . . .
O12 O 0.7595(3) 0.5353(3) 0.3465(2) 0.0482(9) Uani 1 1 d . . . . .
N2 N 0.5728(4) 0.6028(4) 0.0259(3) 0.0582(14) Uani 1 1 d . . . . .
H2 H 0.530910 0.586147 0.003103 0.070 Uiso 1 1 calc R U . . .
O3 O 0.6050(3) 0.5167(4) 0.2713(3) 0.0560(11) Uani 1 1 d . . . . .
O8 O 0.9186(4) 0.3473(4) 0.1691(3) 0.0653(12) Uani 1 1 d . . . . .
N4 N 0.8308(4) 0.6048(4) 0.4216(3) 0.0503(12) Uani 1 1 d . . . . .
H4 H 0.887165 0.587821 0.454539 0.060 Uiso 1 1 calc R U . . .
N1 N 0.4862(4) 0.5927(4) 0.3583(3) 0.0570(13) Uani 1 1 d . U . . .
H1 H 0.471055 0.579079 0.409832 0.068 Uiso 1 1 calc R U . . .
O13 O 0.8975(4) 0.2060(3) 0.3179(3) 0.0593(11) Uani 1 1 d . . . . .
O9 O 0.8822(4) 0.5159(4) 0.2207(2) 0.0593(11) Uani 1 1 d . U . . .
N3 N 0.9219(5) 0.5959(5) 0.0960(4) 0.0658(15) Uani 1 1 d . U . . .
H3 H 0.951573 0.583233 0.051028 0.079 Uiso 1 1 calc R U . . .
O10 O 1.0232(3) 0.4190(4) 0.4435(3) 0.0732(14) Uani 1 1 d . U . . .
O1 O 0.6158(5) 0.4106(5) 0.4899(4) 0.123(3) Uani 1 1 d . U . . .
C32 C 0.6478(5) 0.7511(5) 0.3588(4) 0.0636(17) Uani 1 1 d . U . . .
H32 H 0.636090 0.705866 0.334052 0.076 Uiso 1 1 calc R U . . .
O1S O 0.8668(5) 0.1253(5) 0.5259(4) 0.1032(18) Uani 1 1 d D . . . .
H1S H 0.823087 0.190955 0.496926 0.155 Uiso 1 1 d DR U . . .
H2S H 0.945371 0.085921 0.523019 0.155 Uiso 1 1 d DR U . . .
O4 O 0.5507(4) 0.4248(4) 0.0956(3) 0.0847(17) Uani 1 1 d . U . . .
C2 C 0.5753(5) 0.5137(5) 0.3423(4) 0.0475(13) Uani 1 1 d . U . . .
C3 C 0.4134(5) 0.6960(5) 0.3016(4) 0.0518(14) Uani 1 1 d . U . . .
F2 F 0.5236(6) 1.0064(5) -0.1442(4) 0.149(3) Uani 1 1 d . U . . .
C10 C 0.6391(5) 0.5288(5) 0.0960(3) 0.0452(13) Uani 1 1 d . U . . .
C1 C 0.6457(5) 0.4141(6) 0.4193(4) 0.0629(17) Uani 1 1 d . U . . .
C9 C 0.6277(5) 0.4258(5) 0.1298(4) 0.0522(15) Uani 1 1 d . U . . .
F1 F 0.1954(6) 0.9960(5) 0.1444(4) 0.158(3) Uani 1 1 d . U . . .
C27 C 0.7443(5) 0.7111(5) 0.4083(4) 0.0508(14) Uani 1 1 d . U . . .
F4 F 0.5054(4) 1.0264(4) 0.3713(4) 0.136(2) Uani 1 1 d . U . . .
C25 C 0.9453(4) 0.4221(5) 0.4071(4) 0.0479(14) Uani 1 1 d . U . . .
O2S O 0.9205(5) 0.9058(6) 0.5137(4) 0.126(2) Uani 1 1 d D . . . .
H3S H 0.943611 0.839655 0.543226 0.189 Uiso 1 1 d DR U . . .
H4S H 0.887175 0.970335 0.536442 0.189 Uiso 1 1 d DR U . . .
C8 C 0.4358(6) 0.7359(6) 0.2207(5) 0.0690(18) Uani 1 1 d . U . . .
H8 H 0.499712 0.693824 0.201876 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5627(5) 0.7062(5) -0.0160(4) 0.0586(16) Uani 1 1 d . U . . .
C18 C 0.9134(5) 0.5142(6) 0.1501(4) 0.0563(15) Uani 1 1 d . U . . .
C19 C 0.8875(6) 0.6999(6) 0.1050(4) 0.0636(16) Uani 1 1 d . U . . .
C17 C 0.9431(7) 0.4127(6) 0.1216(5) 0.076(2) Uani 1 1 d . U . . .
C26 C 0.8365(4) 0.5261(5) 0.3893(3) 0.0412(12) Uani 1 1 d . U . . .
C4 C 0.3200(6) 0.7584(6) 0.3292(5) 0.0721(19) Uani 1 1 d . U . . .
H4A H 0.306571 0.732228 0.384027 0.086 Uiso 1 1 calc R U . . .
F3 F 0.7901(6) 1.0095(5) 0.1189(4) 0.137(2) Uani 1 1 d . U . . .
C7 C 0.3622(7) 0.8387(7) 0.1687(5) 0.087(2) Uani 1 1 d . U . . .
H7 H 0.376330 0.867601 0.115098 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8231(6) 0.7398(6) 0.1656(5) 0.0738(19) Uani 1 1 d . U . . .
H24 H 0.801733 0.695936 0.203961 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5683(6) 0.8573(6) 0.3456(5) 0.081(2) Uani 1 1 d . U . . .
H31 H 0.503689 0.884669 0.310772 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4804(8) 0.8680(7) -0.1352(6) 0.097(3) Uani 1 1 d . U . . .
H13 H 0.433274 0.909068 -0.186429 0.117 Uiso 1 1 calc R U . . .
C6 C 0.2681(7) 0.8966(7) 0.1982(6) 0.093(3) Uani 1 1 d . U . . .
C12 C 0.4935(6) 0.7662(6) -0.0908(5) 0.078(2) Uani 1 1 d . U . . .
H12 H 0.454786 0.739001 -0.112330 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6161(8) 0.7493(7) 0.0166(6) 0.103(3) Uani 1 1 d . U . . .
H16 H 0.662785 0.709090 0.068089 0.124 Uiso 1 1 calc R U . . .
C28 C 0.7597(6) 0.7790(6) 0.4460(5) 0.073(2) Uani 1 1 d . U . . .
H28 H 0.823979 0.752353 0.480986 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8198(8) 0.9096(7) 0.1134(6) 0.092(2) Uani 1 1 d . U . . .
C21 C 0.8830(8) 0.8726(8) 0.0539(6) 0.098(3) Uani 1 1 d . U . . .
H21 H 0.904060 0.917538 0.016368 0.118 Uiso 1 1 calc R U . . .
C33 C 0.8074(7) 0.0894(7) 0.3067(6) 0.095(3) Uani 1 1 d . . . . .
H33A H 0.820148 0.022642 0.296408 0.142 Uiso 1 1 calc R U . . .
H33B H 0.786282 0.090096 0.362848 0.142 Uiso 1 1 calc R U . . .
H33C H 0.751049 0.150248 0.263930 0.142 Uiso 1 1 calc R U . . .
C5 C 0.2457(7) 0.8593(7) 0.2774(6) 0.096(3) Uani 1 1 d . U . . .
H5 H 0.181469 0.901236 0.295884 0.116 Uiso 1 1 calc R U . . .
C23 C 0.7909(8) 0.8437(7) 0.1692(6) 0.092(2) Uani 1 1 d . U . . .
H23 H 0.748690 0.869119 0.210584 0.110 Uiso 1 1 calc R U . . .
C30 C 0.5851(7) 0.9217(6) 0.3839(6) 0.090(2) Uani 1 1 d . U . . .
C20 C 0.9166(8) 0.7679(7) 0.0485(5) 0.089(2) Uani 1 1 d . U . . .
H20 H 0.958709 0.743640 0.006752 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6816(6) 0.8842(7) 0.4321(6) 0.091(3) Uani 1 1 d . U . . .
H29 H 0.693513 0.930576 0.455088 0.109 Uiso 1 1 calc R U . . .
C34 C 0.9303(8) 0.1217(8) 0.1888(5) 0.097(3) Uani 1 1 d . . . . .
H34A H 0.949144 0.055452 0.174774 0.145 Uiso 1 1 calc R U . . .
H34B H 0.860669 0.177777 0.158394 0.145 Uiso 1 1 calc R U . . .
H34C H 0.982797 0.144129 0.172300 0.145 Uiso 1 1 calc R U . . .
C15 C 0.6018(9) 0.8512(8) -0.0257(6) 0.121(4) Uani 1 1 d . U . . .
H15 H 0.635491 0.881682 -0.002180 0.145 Uiso 1 1 calc R U . . .
C14 C 0.5369(7) 0.9060(7) -0.1029(6) 0.100(3) Uani 1 1 d . U . . .
O7 O 0.9837(8) 0.4049(6) 0.0555(5) 0.160(4) Uani 1 1 d . U . . .
N5 N 0.2666(8) 0.4449(8) 0.2698(6) 0.121(2) Uani 1 1 d . U . . .
C41 C 0.2423(16) 0.6473(13) 0.0541(10) 0.189(6) Uani 1 1 d D U . . .
H41A H 0.294188 0.599957 0.024384 0.227 Uiso 1 1 calc R U . . .
H41B H 0.172228 0.658807 0.034674 0.227 Uiso 1 1 calc R U . . .
C40 C 0.2687(14) 0.5910(13) 0.1447(9) 0.175(6) Uani 1 1 d . U . . .
H40A H 0.345167 0.562362 0.159935 0.211 Uiso 1 1 calc R U . . .
H40B H 0.231594 0.645267 0.174677 0.211 Uiso 1 1 calc R U . . .
C36 C 0.1216(11) 0.6077(10) 0.3089(9) 0.157(5) Uani 1 1 d . U . . .
H36A H 0.072972 0.579125 0.305658 0.189 Uiso 1 1 calc R U . . .
H36B H 0.113366 0.655909 0.252257 0.189 Uiso 1 1 calc R U . . .
C43 C 0.3884(10) 0.3735(11) 0.2940(9) 0.141(4) Uani 1 1 d . U . . .
H43A H 0.413581 0.328246 0.255526 0.169 Uiso 1 1 calc R U . . .
H43B H 0.419214 0.421613 0.281311 0.169 Uiso 1 1 calc R U . . .
C44 C 0.4345(10) 0.3016(11) 0.3817(10) 0.141(4) Uani 1 1 d . U . . .
H44A H 0.398993 0.258186 0.398352 0.169 Uiso 1 1 calc R U . . .
H44B H 0.420219 0.345839 0.420548 0.169 Uiso 1 1 calc R U . . .
C37 C 0.0865(13) 0.6720(12) 0.3668(9) 0.196(7) Uani 1 1 d D U . . .
H37A H 0.148513 0.673876 0.388854 0.235 Uiso 1 1 calc R U . . .
H37B H 0.066919 0.632562 0.415252 0.235 Uiso 1 1 calc R U . . .
C39 C 0.2473(13) 0.5068(11) 0.1781(9) 0.172(5) Uani 1 1 d . U . . .
H39A H 0.286360 0.452901 0.148269 0.207 Uiso 1 1 calc R U . . .
H39B H 0.171492 0.535972 0.159322 0.207 Uiso 1 1 calc R U . . .
C38 C -0.0008(12) 0.7831(11) 0.3401(10) 0.183(6) Uani 1 1 d D U . . .
H38A H -0.012704 0.812871 0.387777 0.275 Uiso 1 1 calc R U . . .
H38B H 0.017149 0.825904 0.293981 0.275 Uiso 1 1 calc R U . . .
H38C H -0.065032 0.784292 0.320569 0.275 Uiso 1 1 calc R U . . .
C42 C 0.2398(18) 0.7498(15) 0.0283(10) 0.243(9) Uani 1 1 d D U . . .
H42A H 0.221422 0.779967 -0.033169 0.364 Uiso 1 1 calc R U . . .
H42B H 0.186930 0.798828 0.055418 0.364 Uiso 1 1 calc R U . . .
H42C H 0.309271 0.739795 0.045097 0.364 Uiso 1 1 calc R U . . .
C35 C 0.2265(9) 0.5201(9) 0.3263(7) 0.121(2) Uani 1 1 d . U . . .
H35A H 0.235498 0.474930 0.384578 0.145 Uiso 1 1 calc R U . . .
H35B H 0.274604 0.549872 0.326591 0.145 Uiso 1 1 calc R U . . .
C46 C 0.6039(11) 0.1591(12) 0.4811(9) 0.162(5) Uani 1 1 d . U . . .
H46A H 0.679728 0.113509 0.482133 0.243 Uiso 1 1 calc R U . . .
H46B H 0.592934 0.205960 0.516496 0.243 Uiso 1 1 calc R U . . .
H46C H 0.571795 0.114329 0.502654 0.243 Uiso 1 1 calc R U . . .
C45 C 0.5537(10) 0.2264(12) 0.3916(10) 0.156(5) Uani 1 1 d . U . . .
H45A H 0.567147 0.178164 0.356168 0.187 Uiso 1 1 calc R U . . .
H45B H 0.588255 0.269666 0.369991 0.187 Uiso 1 1 calc R U . . .
C47 C 0.2149(11) 0.3780(11) 0.2838(12) 0.183(5) Uani 1 1 d D U . . .
H47A H 0.220476 0.349384 0.345631 0.220 Uiso 1 1 calc R U . . .
H47B H 0.139023 0.427069 0.262654 0.220 Uiso 1 1 calc R U . . .
C48 C 0.2472(12) 0.2869(12) 0.2492(12) 0.208(7) Uani 1 1 d D U . . .
H48A H 0.325119 0.243752 0.259339 0.250 Uiso 1 1 calc R U . . .
H48B H 0.225329 0.315054 0.187338 0.250 Uiso 1 1 calc R U . . .
C49 C 0.2026(13) 0.2155(13) 0.2854(14) 0.248(9) Uani 1 1 d D U . . .
H49A H 0.222480 0.193953 0.347257 0.297 Uiso 1 1 calc R U . . .
H49B H 0.125122 0.262850 0.274759 0.297 Uiso 1 1 calc R U . . .
C50 C 0.2201(16) 0.1162(14) 0.2664(16) 0.280(11) Uani 1 1 d D U . . .
H50A H 0.179781 0.087182 0.300496 0.420 Uiso 1 1 calc R U . . .
H50B H 0.196739 0.133045 0.206415 0.420 Uiso 1 1 calc R U . . .
H50C H 0.295317 0.063285 0.279821 0.420 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O13 2.333(4) . ?
Eu1 O8 2.367(4) . ?
Eu1 O11 2.378(4) . ?
Eu1 O5 2.379(4) . ?
Eu1 O2 2.405(4) . ?
Eu1 O12 2.445(4) . ?
Eu1 O6 2.446(4) . ?
Eu1 O9 2.488(4) . ?
Eu1 O3 2.497(4) . ?
Eu1 C26 3.187(5) . ?
Eu1 C9 3.200(5) . ?
Eu1 C18 3.202(6) . ?
S1 O13 1.507(4) . ?
S1 C34 1.768(8) . ?
S1 C33 1.782(8) . ?
O5 C9 1.256(7) . ?
O2 C1 1.257(7) . ?
O11 C25 1.264(6) . ?
O6 C10 1.236(6) . ?
O12 C26 1.235(6) . ?
N2 C10 1.324(7) . ?
N2 C11 1.418(8) . ?
O3 C2 1.224(7) . ?
O8 C17 1.246(8) . ?
N4 C26 1.347(7) . ?
N4 C27 1.407(7) . ?
N1 C2 1.330(7) . ?
N1 C3 1.412(8) . ?
O9 C18 1.229(7) . ?
N3 C18 1.339(8) . ?
N3 C19 1.401(9) . ?
O10 C25 1.236(6) . ?
O1 C1 1.218(8) . ?
C32 C31 1.373(9) . ?
C32 C27 1.373(8) . ?
O4 C9 1.240(7) . ?
C2 C1 1.536(9) . ?
C3 C4 1.363(9) . ?
C3 C8 1.393(9) . ?
F2 C14 1.360(9) . ?
C10 C9 1.542(8) . ?
F1 C6 1.363(9) . ?
C27 C28 1.386(8) . ?
F4 C30 1.361(8) . ?
C25 C26 1.526(8) . ?
C8 C7 1.383(10) . ?
C11 C12 1.361(9) . ?
C11 C16 1.373(9) . ?
C18 C17 1.530(10) . ?
C19 C20 1.380(9) . ?
C19 C24 1.390(9) . ?
C17 O7 1.224(8) . ?
C4 C5 1.369(10) . ?
F3 C22 1.336(9) . ?
C7 C6 1.367(11) . ?
C24 C23 1.374(10) . ?
C31 C30 1.358(10) . ?
C13 C14 1.345(11) . ?
C13 C12 1.390(10) . ?
C6 C5 1.359(11) . ?
C16 C15 1.377(11) . ?
C28 C29 1.356(10) . ?
C22 C23 1.352(11) . ?
C22 C21 1.356(12) . ?
C21 C20 1.392(12) . ?
C30 C29 1.370(11) . ?
C15 C14 1.361(11) . ?
N5 C47 1.452(14) . ?
N5 C39 1.474(15) . ?
N5 C35 1.514(12) . ?
N5 C43 1.526(14) . ?
C41 C42 1.424(14) . ?
C41 C40 1.437(18) . ?
C40 C39 1.378(17) . ?
C36 C35 1.396(14) . ?
C36 C37 1.422(16) . ?
C43 C44 1.461(17) . ?
C44 C45 1.503(17) . ?
C37 C38 1.442(13) . ?
C46 C45 1.479(17) . ?
C47 C48 1.446(14) . ?
C48 C49 1.462(14) . ?
C49 C50 1.461(9) . ?

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
O13 Eu1 O8 74.86(15) . . ?
O13 Eu1 O11 74.78(14) . . ?
O8 Eu1 O11 92.69(15) . . ?
O13 Eu1 O5 78.36(14) . . ?
O8 Eu1 O5 81.93(15) . . ?
O11 Eu1 O5 153.08(14) . . ?
O13 Eu1 O2 75.16(14) . . ?
O8 Eu1 O2 149.99(15) . . ?
O11 Eu1 O2 80.78(14) . . ?
O5 Eu1 O2 90.75(14) . . ?
O13 Eu1 O12 133.38(13) . . ?
O8 Eu1 O12 130.36(14) . . ?
O11 Eu1 O12 66.68(12) . . ?
O5 Eu1 O12 135.28(13) . . ?
O2 Eu1 O12 73.74(14) . . ?
O13 Eu1 O6 135.17(13) . . ?
O8 Eu1 O6 73.36(15) . . ?
O11 Eu1 O6 137.00(13) . . ?
O5 Eu1 O6 66.60(12) . . ?
O2 Eu1 O6 129.91(13) . . ?
O12 Eu1 O6 91.42(13) . . ?
O13 Eu1 O9 124.78(16) . . ?
O8 Eu1 O9 65.18(14) . . ?
O11 Eu1 O9 70.86(14) . . ?
O5 Eu1 O9 128.30(13) . . ?
O2 Eu1 O9 136.79(14) . . ?
O12 Eu1 O9 65.42(13) . . ?
O6 Eu1 O9 66.34(13) . . ?
O13 Eu1 O3 127.46(15) . . ?
O8 Eu1 O3 136.48(15) . . ?
O11 Eu1 O3 126.98(12) . . ?
O5 Eu1 O3 69.79(14) . . ?
O2 Eu1 O3 64.92(14) . . ?
O12 Eu1 O3 65.62(12) . . ?
O6 Eu1 O3 65.38(13) . . ?
O9 Eu1 O3 107.75(15) . . ?
O13 Eu1 C26 118.84(14) . . ?
O8 Eu1 C26 118.04(15) . . ?
O11 Eu1 C26 46.99(13) . . ?
O5 Eu1 C26 155.51(14) . . ?
O2 Eu1 C26 78.34(14) . . ?
O12 Eu1 C26 20.39(12) . . ?
O6 Eu1 C26 103.82(14) . . ?
O9 Eu1 C26 58.46(13) . . ?
O3 Eu1 C26 85.72(13) . . ?
O13 Eu1 C9 97.79(15) . . ?
O8 Eu1 C9 83.18(16) . . ?
O11 Eu1 C9 172.27(15) . . ?
O5 Eu1 C9 19.82(14) . . ?
O2 Eu1 C9 99.55(15) . . ?
O12 Eu1 C9 120.90(15) . . ?
O6 Eu1 C9 47.84(14) . . ?
O9 Eu1 C9 112.85(14) . . ?
O3 Eu1 C9 59.23(15) . . ?
C26 Eu1 C9 140.71(15) . . ?
O13 Eu1 C18 115.88(16) . . ?
O8 Eu1 C18 46.63(16) . . ?
O11 Eu1 C18 83.11(15) . . ?
O5 Eu1 C18 110.65(15) . . ?
O2 Eu1 C18 157.16(16) . . ?
O12 Eu1 C18 85.05(15) . . ?
O6 Eu1 C18 57.49(14) . . ?
O9 Eu1 C18 20.43(14) . . ?
O3 Eu1 C18 114.05(16) . . ?
C26 Eu1 C18 78.83(15) . . ?
C9 Eu1 C18 98.58(15) . . ?
O13 S1 C34 106.4(3) . . ?
O13 S1 C33 104.5(3) . . ?
C34 S1 C33 98.6(4) . . ?
C9 O5 Eu1 120.2(3) . . ?
C1 O2 Eu1 120.1(4) . . ?
C25 O11 Eu1 120.3(3) . . ?
C10 O6 Eu1 117.2(3) . . ?
C26 O12 Eu1 116.0(3) . . ?
C10 N2 C11 127.9(5) . . ?
C2 O3 Eu1 115.1(4) . . ?
C17 O8 Eu1 121.8(4) . . ?
C26 N4 C27 128.3(5) . . ?
C2 N1 C3 128.4(5) . . ?
S1 O13 Eu1 149.3(3) . . ?
C18 O9 Eu1 114.6(4) . . ?
C18 N3 C19 126.8(6) . . ?
C31 C32 C27 120.6(6) . . ?
O3 C2 N1 124.3(6) . . ?
O3 C2 C1 118.8(5) . . ?
N1 C2 C1 116.9(5) . . ?
O3 C2 Eu1 44.7(3) . . ?
N1 C2 Eu1 159.6(4) . . ?
C1 C2 Eu1 76.5(3) . . ?
C4 C3 C8 120.0(6) . . ?
C4 C3 N1 117.9(6) . . ?
C8 C3 N1 122.1(6) . . ?
O6 C10 N2 125.4(5) . . ?
O6 C10 C9 118.4(5) . . ?
N2 C10 C9 116.2(5) . . ?
O6 C10 Eu1 42.8(3) . . ?
N2 C10 Eu1 166.9(4) . . ?
C9 C10 Eu1 75.9(3) . . ?
O1 C1 O2 127.4(7) . . ?
O1 C1 C2 118.9(6) . . ?
O2 C1 C2 113.7(5) . . ?
O1 C1 Eu1 160.1(6) . . ?
O2 C1 Eu1 40.2(3) . . ?
C2 C1 Eu1 75.9(3) . . ?
O4 C9 O5 128.0(6) . . ?
O4 C9 C10 117.7(5) . . ?
O5 C9 C10 114.3(5) . . ?
O4 C9 Eu1 161.3(4) . . ?
O5 C9 Eu1 40.0(2) . . ?
C10 C9 Eu1 76.2(3) . . ?
C32 C27 C28 119.0(6) . . ?
C32 C27 N4 123.6(5) . . ?
C28 C27 N4 117.4(5) . . ?
O10 C25 O11 127.8(6) . . ?
O10 C25 C26 118.5(5) . . ?
O11 C25 C26 113.7(4) . . ?
O10 C25 Eu1 161.0(4) . . ?
O11 C25 Eu1 39.8(3) . . ?
C26 C25 Eu1 75.4(3) . . ?
C7 C8 C3 119.4(7) . . ?
C12 C11 C16 119.0(6) . . ?
C12 C11 N2 117.6(6) . . ?
C16 C11 N2 123.3(6) . . ?
O9 C18 N3 124.5(6) . . ?
O9 C18 C17 117.8(5) . . ?
N3 C18 C17 117.8(5) . . ?
O9 C18 Eu1 44.9(3) . . ?
N3 C18 Eu1 157.7(5) . . ?
C17 C18 Eu1 76.3(3) . . ?
C20 C19 C24 118.2(7) . . ?
C20 C19 N3 118.0(7) . . ?
C24 C19 N3 123.8(6) . . ?
O7 C17 O8 127.0(7) . . ?
O7 C17 C18 118.9(6) . . ?
O8 C17 C18 114.1(6) . . ?
O7 C17 Eu1 161.9(7) . . ?
O8 C17 Eu1 38.9(3) . . ?
C18 C17 Eu1 76.1(3) . . ?
O12 C26 N4 123.3(5) . . ?
O12 C26 C25 119.9(5) . . ?
N4 C26 C25 116.7(4) . . ?
O12 C26 Eu1 43.6(2) . . ?
N4 C26 Eu1 164.2(4) . . ?
C25 C26 Eu1 76.9(3) . . ?
C3 C4 C5 120.8(7) . . ?
C6 C7 C8 118.3(7) . . ?
C23 C24 C19 120.3(7) . . ?
C30 C31 C32 119.2(7) . . ?
C14 C13 C12 118.9(7) . . ?
C5 C6 F1 120.0(8) . . ?
C5 C6 C7 122.9(8) . . ?
F1 C6 C7 117.1(8) . . ?
C11 C12 C13 120.4(7) . . ?
C11 C16 C15 121.1(7) . . ?
C29 C28 C27 120.4(7) . . ?
F3 C22 C23 120.3(9) . . ?
F3 C22 C21 119.6(8) . . ?
C23 C22 C21 120.0(8) . . ?
C22 C21 C20 120.4(8) . . ?
C6 C5 C4 118.5(8) . . ?
C22 C23 C24 120.9(8) . . ?
C31 C30 F4 118.8(7) . . ?
C31 C30 C29 121.1(7) . . ?
F4 C30 C29 120.0(7) . . ?
C19 C20 C21 120.2(8) . . ?
C28 C29 C30 119.6(7) . . ?
C14 C15 C16 118.1(8) . . ?
C13 C14 F2 119.9(8) . . ?
C13 C14 C15 122.3(7) . . ?
F2 C14 C15 117.6(8) . . ?
C47 N5 C39 110.9(12) . . ?
C47 N5 C35 109.3(9) . . ?
C39 N5 C35 111.5(9) . . ?
C47 N5 C43 110.5(10) . . ?
C39 N5 C43 106.5(10) . . ?
C35 N5 C43 108.1(9) . . ?
C42 C41 C40 116.5(15) . . ?
C39 C40 C41 120.4(16) . . ?
C35 C36 C37 118.5(14) . . ?
C44 C43 N5 120.2(11) . . ?
C43 C44 C45 113.3(12) . . ?
C36 C37 C38 121.7(14) . . ?
C40 C39 N5 126.0(15) . . ?
C36 C35 N5 121.0(11) . . ?
C46 C45 C44 114.4(14) . . ?
C48 C47 N5 122.9(13) . . ?
C47 C48 C49 114.6(15) . . ?
C50 C49 C48 128.7(18) . . ?

_refine_diff_density_max         2.127
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_4_Cl
_database_code_depnum_ccdc_archive 'CCDC 1958347'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H68 Cl4 N5 O16 S Tb'
_chemical_formula_weight         1327.87

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0302(2)
_cell_length_b                   26.3753(4)
_cell_length_c                   16.2526(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3740(10)
_cell_angle_gamma                90
_cell_volume                     6014.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    34799
_cell_measurement_theta_min      2.4560
_cell_measurement_theta_max      31.7120

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    1.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            90902
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12308
_reflns_number_gt                10573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+11.0672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12308
_refine_ls_number_parameters     707
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1770(3) 0.29032(12) 1.0187(2) 0.0436(8) Uani 1 1 d . . . . .
C2 C 0.1936(2) 0.24199(11) 0.96693(19) 0.0310(6) Uani 1 1 d . . . . .
C3 C 0.2591(2) 0.15565(12) 0.9682(2) 0.0371(7) Uani 1 1 d . . . . .
C4 C 0.2045(3) 0.13587(13) 0.9047(2) 0.0461(8) Uani 1 1 d . . . . .
H4 H 0.154742 0.155140 0.881636 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2232(3) 0.08776(15) 0.8752(3) 0.0561(10) Uani 1 1 d . . . . .
H5 H 0.185717 0.074026 0.832539 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2967(3) 0.06022(14) 0.9085(3) 0.0579(11) Uani 1 1 d . . . . .
C7 C 0.3509(3) 0.07888(14) 0.9717(3) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.400790 0.059352 0.994032 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3320(3) 0.12674(13) 1.0026(2) 0.0468(9) Uani 1 1 d . . . . .
H8 H 0.368341 0.139626 1.046663 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1898(2) 0.27618(11) 0.73709(17) 0.0303(6) Uani 1 1 d . . . . .
C10 C 0.1221(2) 0.23024(11) 0.72767(16) 0.0273(6) Uani 1 1 d . . . . .
C11 C 0.1068(2) 0.14598(12) 0.66291(19) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.1542(3) 0.11131(14) 0.6136(2) 0.0499(9) Uani 1 1 d . . . . .
H12 H 0.213411 0.119889 0.590714 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1148(3) 0.06430(15) 0.5980(3) 0.0625(12) Uani 1 1 d . . . . .
H13 H 0.146954 0.040864 0.564577 0.075 Uiso 1 1 calc R U . . .
C14 C 0.0285(3) 0.05204(14) 0.6315(3) 0.0548(10) Uani 1 1 d . . . . .
C15 C -0.0185(3) 0.08520(14) 0.6810(3) 0.0563(11) Uani 1 1 d . . . . .
H15 H -0.077327 0.076090 0.704182 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0205(3) 0.13220(14) 0.6970(2) 0.0512(10) Uani 1 1 d . . . . .
H16 H -0.011749 0.155049 0.731399 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1161(3) 0.28947(13) 0.7132(2) 0.0487(9) Uani 1 1 d . . . . .
C18 C -0.1464(2) 0.24592(12) 0.7715(2) 0.0339(7) Uani 1 1 d . . . . .
C19 C -0.2170(2) 0.16064(12) 0.7767(2) 0.0348(7) Uani 1 1 d . . . . .
C20 C -0.1762(3) 0.14545(13) 0.8510(2) 0.0455(8) Uani 1 1 d . . . . .
H20 H -0.132743 0.166864 0.878318 0.055 Uiso 1 1 calc R U . . .
C21 C -0.1992(3) 0.09906(14) 0.8846(2) 0.0518(9) Uani 1 1 d . . . . .
H21 H -0.171067 0.088617 0.934435 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2636(3) 0.06818(14) 0.8448(2) 0.0533(10) Uani 1 1 d . . . . .
C23 C -0.3030(3) 0.08199(15) 0.7708(3) 0.0550(10) Uani 1 1 d . . . . .
H23 H -0.345564 0.060088 0.743524 0.066 Uiso 1 1 calc R U . . .
C24 C -0.2799(3) 0.12836(13) 0.7365(2) 0.0448(8) Uani 1 1 d . . . . .
H24 H -0.306820 0.138002 0.685762 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1326(2) 0.29134(11) 1.01241(17) 0.0289(6) Uani 1 1 d . . . . .
C26 C -0.0760(2) 0.24101(11) 1.01957(17) 0.0267(6) Uani 1 1 d . . . . .
C27 C -0.0747(2) 0.15751(11) 1.08854(19) 0.0334(7) Uani 1 1 d . . . . .
C28 C -0.0007(3) 0.13561(13) 1.0450(2) 0.0480(9) Uani 1 1 d . . . . .
H28 H 0.031926 0.154542 1.005074 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0249(3) 0.08582(14) 1.0603(3) 0.0546(10) Uani 1 1 d . . . . .
H29 H 0.075015 0.070915 1.030789 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0224(3) 0.05835(13) 1.1182(2) 0.0508(9) Uani 1 1 d . . . . .
C31 C -0.0944(3) 0.07975(14) 1.1627(3) 0.0573(11) Uani 1 1 d . . . . .
H31 H -0.125771 0.060691 1.203208 0.069 Uiso 1 1 calc R U . . .
C32 C -0.1210(3) 0.12936(13) 1.1480(2) 0.0488(9) Uani 1 1 d . . . . .
H32 H -0.170597 0.144040 1.178511 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0738(4) 0.48212(14) 0.8614(3) 0.0714(13) Uani 1 1 d . . . . .
H33A H 0.095307 0.509570 0.826423 0.107 Uiso 1 1 calc R U . A 1
H33B H 0.012050 0.490582 0.884124 0.107 Uiso 1 1 calc R U . A 1
H33C H 0.119304 0.477091 0.905877 0.107 Uiso 1 1 calc R U . A 1
C34 C -0.0371(4) 0.44278(18) 0.7442(3) 0.0774(14) Uani 1 1 d . . . . .
H34A H -0.019212 0.467789 0.703332 0.116 Uiso 1 1 calc R U . B 1
H34B H -0.063022 0.413091 0.716841 0.116 Uiso 1 1 calc R U . B 1
H34C H -0.084764 0.457068 0.780383 0.116 Uiso 1 1 calc R U . B 1
N1 N 0.2425(2) 0.20439(10) 1.00251(17) 0.0376(6) Uani 1 1 d . . . . .
H1 H 0.266305 0.210276 1.051137 0.045 Uiso 1 1 calc R U . . .
N2 N 0.15158(19) 0.19338(10) 0.67819(16) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.204495 0.198957 0.652085 0.043 Uiso 1 1 calc R U . . .
N3 N -0.19461(19) 0.20734(10) 0.73832(17) 0.0386(6) Uani 1 1 d . . . . .
H3 H -0.214396 0.211268 0.687877 0.046 Uiso 1 1 calc R U . . .
N4 N -0.10804(18) 0.20741(9) 1.07426(15) 0.0324(6) Uani 1 1 d . . . . .
H4A H -0.155117 0.217397 1.104836 0.039 Uiso 1 1 calc R U . . .
N5 N -0.4674(2) 0.27534(12) 0.88002(19) 0.0539(8) Uani 1 1 d D . . . .
O1 O 0.12372(16) 0.32184(8) 0.98360(13) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.2151(3) 0.29400(11) 1.0858(2) 0.0972(14) Uani 1 1 d . . . . .
O3 O 0.16043(16) 0.24006(8) 0.89737(12) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.15421(15) 0.31277(8) 0.77584(12) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.27033(16) 0.27240(9) 0.70758(14) 0.0443(6) Uani 1 1 d . . . . .
O6 O 0.04673(14) 0.22954(8) 0.76642(12) 0.0312(5) Uani 1 1 d . . . . .
O7 O -0.06254(17) 0.32104(8) 0.74670(14) 0.0406(5) Uani 1 1 d . . . . .
O8 O -0.1435(3) 0.28849(14) 0.6411(2) 0.1026(15) Uani 1 1 d . . . . .
O9 O -0.12231(16) 0.24856(8) 0.84417(13) 0.0372(5) Uani 1 1 d . . . . .
O10 O -0.09413(14) 0.32308(7) 0.96535(12) 0.0288(4) Uani 1 1 d . . . . .
O11 O -0.20769(16) 0.29550(9) 1.05023(14) 0.0434(6) Uani 1 1 d . . . . .
O12 O -0.00631(15) 0.23435(8) 0.97488(13) 0.0337(5) Uani 1 1 d . . . . .
O13 O 0.03057(17) 0.38656(7) 0.86405(12) 0.0357(5) Uani 1 1 d D . . . .
O14 O 0.0754(3) 0.41476(11) 1.0653(2) 0.0681(8) Uani 1 1 d D . . . .
O15 O -0.1236(2) 0.42411(11) 1.0184(2) 0.0684(8) Uani 1 1 d D . . . .
O16 O -0.1888(4) 0.50320(14) 0.9105(3) 0.1024(13) Uani 1 1 d D . . . .
S1 S 0.06420(7) 0.42532(3) 0.80229(6) 0.0393(3) Uani 0.936(3) 1 d . . P C 1
S1A S -0.0181(10) 0.4285(5) 0.8321(11) 0.050(5) Uani 0.064(3) 1 d . . P C 2
Cl1 Cl 0.32181(13) 0.00007(5) 0.86966(10) 0.0987(5) Uani 1 1 d . . . . .
Cl2 Cl -0.02266(11) -0.00732(4) 0.61298(9) 0.0904(5) Uani 1 1 d . . . . .
Cl3 Cl -0.29371(12) 0.01054(5) 0.88949(9) 0.0904(4) Uani 1 1 d . . . . .
Cl4 Cl 0.00966(10) -0.00454(4) 1.13629(9) 0.0811(4) Uani 1 1 d . . . . .
Tb1 Tb 0.02552(2) 0.29830(2) 0.86802(2) 0.02161(4) Uani 1 1 d . . . . .
C35 C -0.4000(5) 0.1311(2) 1.0781(4) 0.0754(19) Uiso 0.772(4) 1 d D . P D 1
H35A H -0.347831 0.114539 1.106942 0.113 Uiso 0.772(4) 1 calc R U P D 1
H35B H -0.446033 0.143336 1.117731 0.113 Uiso 0.772(4) 1 calc R U P D 1
H35C H -0.430582 0.107065 1.041292 0.113 Uiso 0.772(4) 1 calc R U P D 1
C36 C -0.3620(4) 0.1751(2) 1.0292(4) 0.0608(15) Uiso 0.772(4) 1 d D . P D 1
H36A H -0.314603 0.162609 0.990051 0.073 Uiso 0.772(4) 1 calc R U P D 1
H36B H -0.330057 0.198887 1.066508 0.073 Uiso 0.772(4) 1 calc R U P D 1
C37 C -0.4400(4) 0.2028(2) 0.9824(4) 0.0627(17) Uiso 0.772(4) 1 d D . P D 1
H37A H -0.474709 0.178811 0.947201 0.075 Uiso 0.772(4) 1 calc R U P D 1
H37B H -0.485249 0.217535 1.021365 0.075 Uiso 0.772(4) 1 calc R U P D 1
C38 C -0.3971(3) 0.24405(18) 0.9305(3) 0.0513(12) Uiso 0.772(4) 1 d D . P D 1
H38A H -0.351331 0.228542 0.892809 0.062 Uiso 0.772(4) 1 calc R U P D 1
H38B H -0.361495 0.267030 0.966714 0.062 Uiso 0.772(4) 1 calc R U P D 1
C39 C -0.5772(8) 0.1335(4) 0.7504(7) 0.135(4) Uiso 0.772(4) 1 d D . P D 1
H39A H -0.615987 0.115500 0.710321 0.202 Uiso 0.772(4) 1 calc R U P D 1
H39B H -0.526598 0.111477 0.770001 0.202 Uiso 0.772(4) 1 calc R U P D 1
H39C H -0.616594 0.143754 0.796317 0.202 Uiso 0.772(4) 1 calc R U P D 1
C40 C -0.5359(5) 0.1783(2) 0.7121(4) 0.0713(17) Uiso 0.772(4) 1 d D . P D 1
H40A H -0.588263 0.199197 0.690888 0.086 Uiso 0.772(4) 1 calc R U P D 1
H40B H -0.498634 0.167051 0.664679 0.086 Uiso 0.772(4) 1 calc R U P D 1
C41 C -0.4726(5) 0.2117(3) 0.7649(4) 0.090(2) Uiso 0.772(4) 1 d D . P D 1
H41A H -0.436936 0.234820 0.729378 0.108 Uiso 0.772(4) 1 calc R U P D 1
H41B H -0.426455 0.190422 0.794504 0.108 Uiso 0.772(4) 1 calc R U P D 1
C42 C -0.5298(4) 0.2425(2) 0.8269(4) 0.0706(17) Uiso 0.772(4) 1 d D . P D 1
H42A H -0.575501 0.263967 0.797182 0.085 Uiso 0.772(4) 1 calc R U P D 1
H42B H -0.565989 0.219331 0.861950 0.085 Uiso 0.772(4) 1 calc R U P D 1
C43 C -0.7071(5) 0.4155(3) 0.9185(5) 0.087(2) Uiso 0.772(4) 1 d D . P D 1
H43A H -0.731257 0.439391 0.958657 0.131 Uiso 0.772(4) 1 calc R U P D 1
H43B H -0.676749 0.433875 0.874084 0.131 Uiso 0.772(4) 1 calc R U P D 1
H43C H -0.759358 0.395469 0.896613 0.131 Uiso 0.772(4) 1 calc R U P D 1
C44 C -0.6348(4) 0.3807(2) 0.9595(4) 0.0675(16) Uiso 0.772(4) 1 d D . P D 1
H44A H -0.664974 0.362402 1.004812 0.081 Uiso 0.772(4) 1 calc R U P D 1
H44B H -0.582188 0.400890 0.982235 0.081 Uiso 0.772(4) 1 calc R U P D 1
C45 C -0.5963(4) 0.3431(2) 0.8971(3) 0.0582(14) Uiso 0.772(4) 1 d D . P D 1
H45A H -0.649329 0.324112 0.872482 0.070 Uiso 0.772(4) 1 calc R U P D 1
H45B H -0.563752 0.361445 0.853030 0.070 Uiso 0.772(4) 1 calc R U P D 1
C46 C -0.5274(3) 0.30650(18) 0.9375(3) 0.0514(12) Uiso 0.772(4) 1 d D . P D 1
H46A H -0.484678 0.325872 0.973611 0.062 Uiso 0.772(4) 1 calc R U P D 1
H46B H -0.563875 0.283306 0.972305 0.062 Uiso 0.772(4) 1 calc R U P D 1
C47 C -0.3124(8) 0.4032(5) 0.7434(6) 0.132(4) Uiso 0.772(4) 1 d D . P D 1
H47A H -0.258499 0.420135 0.718244 0.197 Uiso 0.772(4) 1 calc R U P D 1
H47B H -0.335367 0.376641 0.707141 0.197 Uiso 0.772(4) 1 calc R U P D 1
H47C H -0.362924 0.427632 0.752653 0.197 Uiso 0.772(4) 1 calc R U P D 1
C48 C -0.2826(5) 0.3810(3) 0.8224(4) 0.083(2) Uiso 0.772(4) 1 d D . P D 1
H48A H -0.257152 0.408435 0.856751 0.099 Uiso 0.772(4) 1 calc R U P D 1
H48B H -0.229730 0.357694 0.811461 0.099 Uiso 0.772(4) 1 calc R U P D 1
C49 C -0.3536(5) 0.3534(2) 0.8712(4) 0.0782(19) Uiso 0.772(4) 1 d D . P D 1
H49A H -0.400790 0.377815 0.891101 0.094 Uiso 0.772(4) 1 calc R U P D 1
H49B H -0.321422 0.339012 0.919579 0.094 Uiso 0.772(4) 1 calc R U P D 1
C50 C -0.4060(4) 0.3110(2) 0.8272(3) 0.0656(15) Uiso 0.772(4) 1 d D . P D 1
H50A H -0.358827 0.290385 0.798344 0.079 Uiso 0.772(4) 1 calc R U P D 1
H50B H -0.447491 0.326371 0.785310 0.079 Uiso 0.772(4) 1 calc R U P D 1
C38A C -0.4755(15) 0.2438(7) 0.9572(9) 0.080(6) Uiso 0.228(4) 1 d D . P D 2
H38C H -0.464652 0.266006 1.004629 0.096 Uiso 0.228(4) 1 calc R U P D 2
H38D H -0.540969 0.231125 0.960675 0.096 Uiso 0.228(4) 1 calc R U P D 2
C46A C -0.5609(10) 0.3033(8) 0.8765(13) 0.082(7) Uiso 0.228(4) 1 d D . P D 2
H46C H -0.565570 0.320357 0.822991 0.098 Uiso 0.228(4) 1 calc R U P D 2
H46D H -0.612466 0.278323 0.878802 0.098 Uiso 0.228(4) 1 calc R U P D 2
C50A C -0.3772(10) 0.3050(7) 0.8821(13) 0.083(7) Uiso 0.228(4) 1 d D . P D 2
H50C H -0.371932 0.323311 0.934396 0.100 Uiso 0.228(4) 1 calc R U P D 2
H50D H -0.322576 0.281985 0.877823 0.100 Uiso 0.228(4) 1 calc R U P D 2
C41A C -0.5342(10) 0.1943(5) 0.8002(9) 0.040(3) Uiso 0.228(4) 1 d D . P D 2
H41C H -0.478458 0.172387 0.792934 0.048 Uiso 0.228(4) 1 calc R U P D 2
H41D H -0.553015 0.188956 0.857550 0.048 Uiso 0.228(4) 1 calc R U P D 2
C45A C -0.5778(15) 0.3420(8) 0.9422(13) 0.080(7) Uiso 0.228(4) 1 d D . P D 2
H45C H -0.519442 0.361873 0.950551 0.096 Uiso 0.228(4) 1 calc R U P D 2
H45D H -0.591952 0.324596 0.993981 0.096 Uiso 0.228(4) 1 calc R U P D 2
C48A C -0.313(3) 0.3659(13) 0.752(2) 0.182(19) Uiso 0.228(4) 1 d D . P D 2
H48C H -0.345474 0.368370 0.698487 0.219 Uiso 0.228(4) 1 calc R U P D 2
H48D H -0.255288 0.345146 0.744338 0.219 Uiso 0.228(4) 1 calc R U P D 2
C49A C -0.3763(13) 0.3415(7) 0.8129(11) 0.060(5) Uiso 0.228(4) 1 d D . P D 2
H49C H -0.406253 0.371144 0.838115 0.072 Uiso 0.228(4) 1 calc R U P D 2
H49D H -0.425863 0.327235 0.776918 0.072 Uiso 0.228(4) 1 calc R U P D 2
C40A C -0.6082(13) 0.1651(8) 0.7561(14) 0.081(7) Uiso 0.228(4) 1 d D . P D 2
H40C H -0.637147 0.189327 0.717608 0.097 Uiso 0.228(4) 1 calc R U P D 2
H40D H -0.657020 0.158088 0.797456 0.097 Uiso 0.228(4) 1 calc R U P D 2
C43A C -0.6873(18) 0.4141(9) 0.9864(14) 0.092(8) Uiso 0.228(4) 1 d D . P D 2
H43D H -0.739600 0.434730 0.966184 0.138 Uiso 0.228(4) 1 calc R U P D 2
H43E H -0.707369 0.395695 1.035008 0.138 Uiso 0.228(4) 1 calc R U P D 2
H43F H -0.633617 0.435698 1.000338 0.138 Uiso 0.228(4) 1 calc R U P D 2
C36A C -0.4061(18) 0.1798(7) 1.0514(11) 0.075(6) Uiso 0.228(4) 1 d D . P D 2
H36C H -0.372184 0.204115 1.086504 0.090 Uiso 0.228(4) 1 calc R U P D 2
H36D H -0.471310 0.176534 1.072055 0.090 Uiso 0.228(4) 1 calc R U P D 2
C44A C -0.6584(15) 0.3773(7) 0.9214(12) 0.070(6) Uiso 0.228(4) 1 d D . P D 2
H44C H -0.640650 0.396573 0.872263 0.085 Uiso 0.228(4) 1 calc R U P D 2
H44D H -0.714151 0.356707 0.906816 0.085 Uiso 0.228(4) 1 calc R U P D 2
C39A C -0.5989(19) 0.1173(7) 0.7087(15) 0.088(7) Uiso 0.228(4) 1 d D . P D 2
H39D H -0.660758 0.107538 0.686841 0.131 Uiso 0.228(4) 1 calc R U P D 2
H39E H -0.554870 0.122342 0.663641 0.131 Uiso 0.228(4) 1 calc R U P D 2
H39F H -0.574999 0.090700 0.744521 0.131 Uiso 0.228(4) 1 calc R U P D 2
C35A C -0.357(2) 0.1293(8) 1.0561(17) 0.093(8) Uiso 0.228(4) 1 d D . P D 2
H35D H -0.356461 0.117623 1.112650 0.139 Uiso 0.228(4) 1 calc R U P D 2
H35E H -0.391469 0.105055 1.022067 0.139 Uiso 0.228(4) 1 calc R U P D 2
H35F H -0.292446 0.132608 1.036501 0.139 Uiso 0.228(4) 1 calc R U P D 2
C42A C -0.4888(16) 0.2449(5) 0.8053(7) 0.062(5) Uiso 0.228(4) 1 d D . P D 2
H42C H -0.528137 0.266996 0.770343 0.074 Uiso 0.228(4) 1 calc R U P D 2
H42D H -0.427785 0.241350 0.776891 0.074 Uiso 0.228(4) 1 calc R U P D 2
C37A C -0.4091(17) 0.1994(7) 0.9644(11) 0.068(6) Uiso 0.228(4) 1 d D . P D 2
H37C H -0.344915 0.209746 0.947855 0.081 Uiso 0.228(4) 1 calc R U P D 2
H37D H -0.430389 0.172371 0.927308 0.081 Uiso 0.228(4) 1 calc R U P D 2
C47A C -0.285(3) 0.4179(12) 0.781(3) 0.151(16) Uiso 0.228(4) 1 d D . P D 2
H47D H -0.243109 0.433490 0.740352 0.227 Uiso 0.228(4) 1 calc R U P D 2
H47E H -0.341336 0.438481 0.787161 0.227 Uiso 0.228(4) 1 calc R U P D 2
H47F H -0.251333 0.415304 0.832919 0.227 Uiso 0.228(4) 1 calc R U P D 2
H14A H 0.0868(18) 0.407(3) 1.0116(10) 0.227 Uiso 1 1 d D U . . .
H16B H -0.158(6) 0.5325(17) 0.921(5) 0.227 Uiso 1 1 d D U . . .
H15A H -0.0666(6) 0.430(3) 1.0418(19) 0.227 Uiso 1 1 d D U . . .
H16A H -0.175(7) 0.484(3) 0.955(3) 0.227 Uiso 1 1 d D U . . .
H15B H -0.116(4) 0.3949(18) 0.991(5) 0.227 Uiso 1 1 d D U . . .
H14B H 0.059(7) 0.3839(14) 1.084(5) 0.227 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.216(4) . ?
C1 O1 1.253(4) . ?
C1 C2 1.546(4) . ?
C2 O3 1.221(4) . ?
C2 N1 1.335(4) . ?
C3 C4 1.384(5) . ?
C3 C8 1.390(5) . ?
C3 N1 1.421(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.365(6) . ?
C6 Cl1 1.744(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 O5 1.235(4) . ?
C9 O4 1.257(4) . ?
C9 C10 1.546(4) . ?
C10 O6 1.235(3) . ?
C10 N2 1.329(4) . ?
C11 C16 1.384(5) . ?
C11 C12 1.388(4) . ?
C11 N2 1.420(4) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.362(5) . ?
C14 Cl2 1.748(4) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 O8 1.232(4) . ?
C17 O7 1.245(4) . ?
C17 C18 1.550(5) . ?
C18 O9 1.228(4) . ?
C18 N3 1.334(4) . ?
C19 C24 1.387(4) . ?
C19 C20 1.392(5) . ?
C19 N3 1.417(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(6) . ?
C22 Cl3 1.738(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 O11 1.228(3) . ?
C25 O10 1.258(3) . ?
C25 C26 1.551(4) . ?
C26 O12 1.235(3) . ?
C26 N4 1.335(4) . ?
C27 C32 1.385(4) . ?
C27 C28 1.386(5) . ?
C27 N4 1.415(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.363(5) . ?
C29 H29 0.9400 . ?
C30 C31 1.368(5) . ?
C30 Cl4 1.743(4) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 S1 1.785(4) . ?
C33 S1A 1.970(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 S1A 1.500(18) . ?
C34 S1 1.762(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
N1 H1 0.8700 . ?
N2 H2 0.8700 . ?
N3 H3 0.8700 . ?
N4 H4A 0.8700 . ?
N5 C42A 1.485(8) . ?
N5 C50A 1.488(8) . ?
N5 C42 1.501(5) . ?
N5 C46 1.506(5) . ?
N5 C46A 1.507(8) . ?
N5 C38A 1.510(8) . ?
N5 C38 1.521(5) . ?
N5 C50 1.540(5) . ?
O1 Tb1 2.404(2) . ?
O3 Tb1 2.482(2) . ?
O4 Tb1 2.3845(19) . ?
O6 Tb1 2.4721(19) . ?
O7 Tb1 2.396(2) . ?
O9 Tb1 2.483(2) . ?
O10 Tb1 2.4046(19) . ?
O12 Tb1 2.4638(19) . ?
O13 S1A 1.398(15) . ?
O13 S1 1.510(2) . ?
O13 Tb1 2.330(2) . ?
O14 H14A 0.912(8) . ?
O14 H14B 0.898(8) . ?
O15 H15A 0.896(8) . ?
O15 H15B 0.897(8) . ?
O16 H16B 0.900(8) . ?
O16 H16A 0.900(8) . ?
C35 C36 1.507(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.515(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.506(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.456(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.527(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.518(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.521(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.512(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.470(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.471(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.514(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C38A C37A 1.499(8) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C46A C45A 1.497(8) . ?
C46A H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C50A C49A 1.481(8) . ?
C50A H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C41A C40A 1.474(8) . ?
C41A C42A 1.482(8) . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C45A C44A 1.501(8) . ?
C45A H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C48A C49A 1.489(8) . ?
C48A C47A 1.501(8) . ?
C48A H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C49A H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C40A C39A 1.486(8) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C43A C44A 1.493(8) . ?
C43A H43D 0.9700 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
C36A C35A 1.499(8) . ?
C36A C37A 1.506(8) . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C39A H39D 0.9700 . ?
C39A H39E 0.9700 . ?
C39A H39F 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C47A H47D 0.9700 . ?
C47A H47E 0.9700 . ?
C47A H47F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 127.8(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 113.0(3) . . ?
O3 C2 N1 124.2(3) . . ?
O3 C2 C1 118.7(3) . . ?
N1 C2 C1 117.1(3) . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 N1 122.8(3) . . ?
C8 C3 N1 117.5(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 Cl1 119.2(3) . . ?
C5 C6 Cl1 119.5(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O5 C9 O4 128.6(3) . . ?
O5 C9 C10 117.5(3) . . ?
O4 C9 C10 114.0(2) . . ?
O6 C10 N2 124.6(3) . . ?
O6 C10 C9 119.2(2) . . ?
N2 C10 C9 116.1(2) . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 N2 123.2(3) . . ?
C12 C11 N2 117.9(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 Cl2 118.5(3) . . ?
C13 C14 Cl2 120.4(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O8 C17 O7 127.8(4) . . ?
O8 C17 C18 118.8(3) . . ?
O7 C17 C18 113.3(3) . . ?
O9 C18 N3 124.6(3) . . ?
O9 C18 C17 118.1(3) . . ?
N3 C18 C17 117.3(3) . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 N3 117.9(3) . . ?
C20 C19 N3 122.8(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 Cl3 120.1(3) . . ?
C21 C22 Cl3 118.9(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O11 C25 O10 128.1(3) . . ?
O11 C25 C26 118.6(3) . . ?
O10 C25 C26 113.2(2) . . ?
O12 C26 N4 124.6(3) . . ?
O12 C26 C25 119.0(2) . . ?
N4 C26 C25 116.4(2) . . ?
C32 C27 C28 119.3(3) . . ?
C32 C27 N4 117.2(3) . . ?
C28 C27 N4 123.5(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 Cl4 119.7(3) . . ?
C31 C30 Cl4 119.6(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 126.0(3) . . ?
C2 N1 H1 117.0 . . ?
C3 N1 H1 117.0 . . ?
C10 N2 C11 127.7(3) . . ?
C10 N2 H2 116.2 . . ?
C11 N2 H2 116.2 . . ?
C18 N3 C19 126.7(3) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.9(3) . . ?
C26 N4 H4A 116.1 . . ?
C27 N4 H4A 116.1 . . ?
C42A N5 C50A 118.1(12) . . ?
C42 N5 C46 110.2(4) . . ?
C42A N5 C46A 93.5(11) . . ?
C50A N5 C46A 118.9(13) . . ?
C42A N5 C38A 111.5(11) . . ?
C50A N5 C38A 109.8(12) . . ?
C46A N5 C38A 103.4(12) . . ?
C42 N5 C38 111.8(4) . . ?
C46 N5 C38 108.9(3) . . ?
C42 N5 C50 111.0(4) . . ?
C46 N5 C50 109.2(4) . . ?
C38 N5 C50 105.7(4) . . ?
C1 O1 Tb1 121.44(19) . . ?
C2 O3 Tb1 115.96(19) . . ?
C9 O4 Tb1 119.76(18) . . ?
C10 O6 Tb1 115.91(18) . . ?
C17 O7 Tb1 119.9(2) . . ?
C18 O9 Tb1 113.83(19) . . ?
C25 O10 Tb1 121.54(17) . . ?
C26 O12 Tb1 117.73(18) . . ?
S1A O13 Tb1 141.8(7) . . ?
S1 O13 Tb1 134.78(12) . . ?
H14A O14 H14B 99(2) . . ?
H15A O15 H15B 104(2) . . ?
H16B O16 H16A 103(2) . . ?
O13 S1 C34 106.2(2) . . ?
O13 S1 C33 103.48(18) . . ?
C34 S1 C33 97.3(2) . . ?
O13 S1A C34 129.4(11) . . ?
O13 S1A C33 99.2(9) . . ?
C34 S1A C33 99.3(8) . . ?
O13 Tb1 O4 78.42(7) . . ?
O13 Tb1 O7 75.09(7) . . ?
O4 Tb1 O7 80.29(8) . . ?
O13 Tb1 O1 75.30(7) . . ?
O4 Tb1 O1 90.98(8) . . ?
O7 Tb1 O1 150.24(7) . . ?
O13 Tb1 O10 76.59(7) . . ?
O4 Tb1 O10 154.76(7) . . ?
O7 Tb1 O10 96.60(8) . . ?
O1 Tb1 O10 79.33(7) . . ?
O13 Tb1 O12 135.17(7) . . ?
O4 Tb1 O12 133.94(7) . . ?
O7 Tb1 O12 131.03(8) . . ?
O1 Tb1 O12 74.43(7) . . ?
O10 Tb1 O12 65.91(7) . . ?
O13 Tb1 O6 135.29(7) . . ?
O4 Tb1 O6 66.60(7) . . ?
O7 Tb1 O6 72.40(8) . . ?
O1 Tb1 O6 129.84(7) . . ?
O10 Tb1 O6 136.59(7) . . ?
O12 Tb1 O6 89.53(7) . . ?
O13 Tb1 O3 126.91(8) . . ?
O4 Tb1 O3 68.91(7) . . ?
O7 Tb1 O3 134.56(8) . . ?
O1 Tb1 O3 64.98(7) . . ?
O10 Tb1 O3 125.22(7) . . ?
O12 Tb1 O3 65.31(7) . . ?
O6 Tb1 O3 65.12(7) . . ?
O13 Tb1 O9 123.31(8) . . ?
O4 Tb1 O9 128.45(7) . . ?
O7 Tb1 O9 65.04(7) . . ?
O1 Tb1 O9 137.10(7) . . ?
O10 Tb1 O9 70.14(7) . . ?
O12 Tb1 O9 66.00(7) . . ?
O6 Tb1 O9 67.17(7) . . ?
O3 Tb1 O9 109.77(8) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 112.3(5) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 109.9(5) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 N5 115.8(4) . . ?
C37 C38 H38A 108.3 . . ?
N5 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
N5 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 117.6(7) . . ?
C39 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
C41 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
C40 C41 C42 112.0(5) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N5 C42 C41 112.3(5) . . ?
N5 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
N5 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 C44 C45 110.0(5) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 110.9(4) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N5 C46 C45 115.9(4) . . ?
N5 C46 H46A 108.3 . . ?
C45 C46 H46A 108.3 . . ?
N5 C46 H46B 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 118.6(7) . . ?
C47 C48 H48A 107.7 . . ?
C49 C48 H48A 107.7 . . ?
C47 C48 H48B 107.7 . . ?
C49 C48 H48B 107.7 . . ?
H48A C48 H48B 107.1 . . ?
C48 C49 C50 116.0(6) . . ?
C48 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 N5 117.3(4) . . ?
C49 C50 H50A 108.0 . . ?
N5 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
N5 C50 H50B 108.0 . . ?
H50A C50 H50B 107.2 . . ?
C37A C38A N5 116.5(12) . . ?
C37A C38A H38C 108.2 . . ?
N5 C38A H38C 108.2 . . ?
C37A C38A H38D 108.2 . . ?
N5 C38A H38D 108.2 . . ?
H38C C38A H38D 107.3 . . ?
C45A C46A N5 116.6(12) . . ?
C45A C46A H46C 108.1 . . ?
N5 C46A H46C 108.1 . . ?
C45A C46A H46D 108.1 . . ?
N5 C46A H46D 108.1 . . ?
H46C C46A H46D 107.3 . . ?
C49A C50A N5 109.6(12) . . ?
C49A C50A H50C 109.7 . . ?
N5 C50A H50C 109.7 . . ?
C49A C50A H50D 109.7 . . ?
N5 C50A H50D 109.7 . . ?
H50C C50A H50D 108.2 . . ?
C40A C41A C42A 142.9(15) . . ?
C40A C41A H41C 101.2 . . ?
C42A C41A H41C 101.2 . . ?
C40A C41A H41D 101.2 . . ?
C42A C41A H41D 101.2 . . ?
H41C C41A H41D 104.5 . . ?
C46A C45A C44A 112.5(13) . . ?
C46A C45A H45C 109.1 . . ?
C44A C45A H45C 109.1 . . ?
C46A C45A H45D 109.1 . . ?
C44A C45A H45D 109.1 . . ?
H45C C45A H45D 107.8 . . ?
C49A C48A C47A 110(2) . . ?
C49A C48A H48C 109.6 . . ?
C47A C48A H48C 109.6 . . ?
C49A C48A H48D 109.6 . . ?
C47A C48A H48D 109.6 . . ?
H48C C48A H48D 108.2 . . ?
C50A C49A C48A 143(2) . . ?
C50A C49A H49C 101.2 . . ?
C48A C49A H49C 101.2 . . ?
C50A C49A H49D 101.2 . . ?
C48A C49A H49D 101.2 . . ?
H49C C49A H49D 104.5 . . ?
C41A C40A C39A 129.1(18) . . ?
C41A C40A H40C 105.0 . . ?
C39A C40A H40C 105.0 . . ?
C41A C40A H40D 105.0 . . ?
C39A C40A H40D 105.0 . . ?
H40C C40A H40D 105.9 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C35A C36A C37A 111.3(16) . . ?
C35A C36A H36C 109.4 . . ?
C37A C36A H36C 109.4 . . ?
C35A C36A H36D 109.4 . . ?
C37A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
C43A C44A C45A 116.8(17) . . ?
C43A C44A H44C 108.1 . . ?
C45A C44A H44C 108.1 . . ?
C43A C44A H44D 108.1 . . ?
C45A C44A H44D 108.1 . . ?
H44C C44A H44D 107.3 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C42A N5 128.1(11) . . ?
C41A C42A H42C 105.3 . . ?
N5 C42A H42C 105.3 . . ?
C41A C42A H42D 105.3 . . ?
N5 C42A H42D 105.3 . . ?
H42C C42A H42D 106.0 . . ?
C38A C37A C36A 110.8(13) . . ?
C38A C37A H37C 109.5 . . ?
C36A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
C36A C37A H37D 109.5 . . ?
H37C C37A H37D 108.1 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 -175.1(4) . . . . ?
O1 C1 C2 O3 4.7(5) . . . . ?
O2 C1 C2 N1 6.1(6) . . . . ?
O1 C1 C2 N1 -174.1(3) . . . . ?
C8 C3 C4 C5 -0.6(6) . . . . ?
N1 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C6 Cl1 -178.6(3) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
Cl1 C6 C7 C8 179.6(3) . . . . ?
C6 C7 C8 C3 -1.0(6) . . . . ?
C4 C3 C8 C7 1.6(6) . . . . ?
N1 C3 C8 C7 179.7(3) . . . . ?
O5 C9 C10 O6 169.4(3) . . . . ?
O4 C9 C10 O6 -9.6(4) . . . . ?
O5 C9 C10 N2 -9.5(4) . . . . ?
O4 C9 C10 N2 171.5(3) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
N2 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C12 C13 C14 Cl2 -179.7(4) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
Cl2 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
N2 C11 C16 C15 -178.8(4) . . . . ?
O8 C17 C18 O9 -176.7(4) . . . . ?
O7 C17 C18 O9 5.7(5) . . . . ?
O8 C17 C18 N3 5.2(6) . . . . ?
O7 C17 C18 N3 -172.4(3) . . . . ?
C24 C19 C20 C21 -0.9(5) . . . . ?
N3 C19 C20 C21 -178.7(3) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C20 C21 C22 Cl3 -178.5(3) . . . . ?
C21 C22 C23 C24 -1.8(7) . . . . ?
Cl3 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C20 C19 C24 C23 1.3(5) . . . . ?
N3 C19 C24 C23 179.1(3) . . . . ?
O11 C25 C26 O12 172.1(3) . . . . ?
O10 C25 C26 O12 -6.6(4) . . . . ?
O11 C25 C26 N4 -7.2(4) . . . . ?
O10 C25 C26 N4 174.1(3) . . . . ?
C32 C27 C28 C29 1.1(6) . . . . ?
N4 C27 C28 C29 -177.2(4) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C28 C29 C30 Cl4 179.3(3) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
Cl4 C30 C31 C32 -179.2(3) . . . . ?
C30 C31 C32 C27 -0.2(7) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
N4 C27 C32 C31 177.4(4) . . . . ?
O3 C2 N1 C3 -3.9(5) . . . . ?
C1 C2 N1 C3 174.9(3) . . . . ?
C4 C3 N1 C2 -19.4(5) . . . . ?
C8 C3 N1 C2 162.6(3) . . . . ?
O6 C10 N2 C11 -3.3(5) . . . . ?
C9 C10 N2 C11 175.5(3) . . . . ?
C16 C11 N2 C10 2.6(6) . . . . ?
C12 C11 N2 C10 -175.0(3) . . . . ?
O9 C18 N3 C19 -7.9(5) . . . . ?
C17 C18 N3 C19 170.1(3) . . . . ?
C24 C19 N3 C18 170.5(3) . . . . ?
C20 C19 N3 C18 -11.7(5) . . . . ?
O12 C26 N4 C27 -4.6(5) . . . . ?
C25 C26 N4 C27 174.7(3) . . . . ?
C32 C27 N4 C26 -178.8(3) . . . . ?
C28 C27 N4 C26 -0.4(5) . . . . ?
O2 C1 O1 Tb1 -164.2(4) . . . . ?
C2 C1 O1 Tb1 16.0(4) . . . . ?
N1 C2 O3 Tb1 157.3(3) . . . . ?
C1 C2 O3 Tb1 -21.5(4) . . . . ?
O5 C9 O4 Tb1 -156.1(3) . . . . ?
C10 C9 O4 Tb1 22.8(3) . . . . ?
N2 C10 O6 Tb1 171.3(2) . . . . ?
C9 C10 O6 Tb1 -7.5(3) . . . . ?
O8 C17 O7 Tb1 -156.5(4) . . . . ?
C18 C17 O7 Tb1 20.8(4) . . . . ?
N3 C18 O9 Tb1 150.9(3) . . . . ?
C17 C18 O9 Tb1 -27.1(4) . . . . ?
O11 C25 O10 Tb1 -161.4(3) . . . . ?
C26 C25 O10 Tb1 17.1(3) . . . . ?
N4 C26 O12 Tb1 172.8(2) . . . . ?
C25 C26 O12 Tb1 -6.4(3) . . . . ?
Tb1 O13 S1 C34 94.6(3) . . . . ?
Tb1 O13 S1 C33 -163.5(2) . . . . ?
Tb1 O13 S1A C34 -61.6(17) . . . . ?
Tb1 O13 S1A C33 -171.8(3) . . . . ?
C35 C36 C37 C38 -176.3(6) . . . . ?
C36 C37 C38 N5 -179.8(5) . . . . ?
C42 N5 C38 C37 -54.2(6) . . . . ?
C46 N5 C38 C37 67.8(6) . . . . ?
C50 N5 C38 C37 -175.0(5) . . . . ?
C39 C40 C41 C42 -73.3(9) . . . . ?
C46 N5 C42 C41 177.6(5) . . . . ?
C38 N5 C42 C41 -61.1(6) . . . . ?
C50 N5 C42 C41 56.6(7) . . . . ?
C40 C41 C42 N5 179.4(5) . . . . ?
C43 C44 C45 C46 -177.4(5) . . . . ?
C42 N5 C46 C45 -61.6(6) . . . . ?
C38 N5 C46 C45 175.5(4) . . . . ?
C50 N5 C46 C45 60.5(5) . . . . ?
C44 C45 C46 N5 -166.4(5) . . . . ?
C47 C48 C49 C50 54.1(11) . . . . ?
C48 C49 C50 N5 169.3(5) . . . . ?
C42 N5 C50 C49 168.5(5) . . . . ?
C46 N5 C50 C49 46.8(6) . . . . ?
C38 N5 C50 C49 -70.2(6) . . . . ?
C42A N5 C38A C37A 62(2) . . . . ?
C50A N5 C38A C37A -71(2) . . . . ?
C46A N5 C38A C37A 160.8(19) . . . . ?
C42A N5 C46A C45A -179.6(19) . . . . ?
C50A N5 C46A C45A -55(2) . . . . ?
C38A N5 C46A C45A 67(2) . . . . ?
C42A N5 C50A C49A 59(2) . . . . ?
C46A N5 C50A C49A -53(2) . . . . ?
C38A N5 C50A C49A -171.6(15) . . . . ?
N5 C46A C45A C44A 164.4(18) . . . . ?
N5 C50A C49A C48A -144(3) . . . . ?
C47A C48A C49A C50A -99(5) . . . . ?
C42A C41A C40A C39A 123(3) . . . . ?
C46A C45A C44A C43A 174(2) . . . . ?
C40A C41A C42A N5 133(2) . . . . ?
C50A N5 C42A C41A 142.4(19) . . . . ?
C46A N5 C42A C41A -92(2) . . . . ?
C38A N5 C42A C41A 14(2) . . . . ?
N5 C38A C37A C36A 165.2(19) . . . . ?
C35A C36A C37A C38A 168(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14 H14A O1 0.912(8) 2.35(7) 2.871(3) 116(5) . yes
O14 H14A O13 0.912(8) 2.577(15) 3.409(4) 152(2) . yes
O15 H15B O10 0.897(8) 1.96(3) 2.832(3) 163(8) . yes
O15 H15B O13 0.897(8) 2.93(7) 3.468(4) 120(6) . yes
O16 H16A O15 0.900(8) 2.02(4) 2.871(5) 158(9) . yes
O16 H16B O14 0.900(8) 1.82(2) 2.713(5) 168(9) 3_567 yes
N1 H1 O8 0.87 1.93 2.761(4) 159.8 4_666 yes
N2 H2 O11 0.87 2.08 2.892(3) 156.1 4_665 yes
N3 H3 O2 0.87 1.93 2.776(4) 163.6 4_565 yes
N4 H4A O5 0.87 1.99 2.818(3) 157.4 4_566 yes

_refine_diff_density_max         1.557
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_3_F
_database_code_depnum_ccdc_archive 'CCDC 1958348'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Dy F4 N4 O13 S, 2(H2 O), C16 H36 N'
_chemical_formula_sum            'C50 H66 Dy F4 N5 O15 S'
_chemical_formula_weight         1247.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2143(5)
_cell_length_b                   14.5314(6)
_cell_length_c                   16.1788(5)
_cell_angle_alpha                74.941(3)
_cell_angle_beta                 89.817(3)
_cell_angle_gamma                61.784(4)
_cell_volume                     2815.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.634
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan (SADABS; Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9351
_reflns_number_total             10769
_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       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.941
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10769
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.203
_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)+(0.0436P)²+7.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9T-C10T = C11T-C10T = C6-C4 = C12T-C11T = C2T-C1T = C2T'-C1T' = C2T'-C3T' =
 C4T-C3T = C4T'-C3T' = C3T-C2T = C15T-C14T = C2-C1 = C2-C5 = C3-C1 = C14T-C13T =
  C5T'-C6T' = C6T-C5T = C7T'-C6T' = C7T'-C8T' = C8T-C7T = C7T-C6T
 1.54 with sigma of 0.01
 S2S-C1S = S1-C1S = S2S-C2S = S1-C2S
 1.77 with sigma of 0.02
 S2S-O1S = S1-O1S
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9T) = Uanis(C9T') = Uanis(C1T') = Uanis(C1T) = Uanis(C5T) = Uanis(C5T')
= Uanis(C13T) = Uanis(C3)
Uanis(C2T) = Uanis(C2T') = Uanis(C14T) = Uanis(C1) = Uanis(C10T) = Uanis(C6T) =
Uanis(C6T')
Uanis(C4T) = Uanis(C4T') = Uanis(C12T) = Uanis(C6) = Uanis(C5) = Uanis(C16T) =
Uanis(C8T) = Uanis(C8T')
Uanis(C11T) = Uanis(C4) = Uanis(C2) = Uanis(C15T) = Uanis(C3T) = Uanis(C3T') =
Uanis(C7T) = Uanis(C7T')
4. Others
 Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=1-FVAR(1)
 Sof(C4T')=Sof(H4TD)=Sof(H4TE)=Sof(H4TF)=FVAR(1)
 Fixed Sof: S1(0.88) S2S(0.12) H1SA(0.8) H1SB(0.8) H1SC(0.8) H1SD(0.2)
 H1SE(0.2) H1SF(0.2) H2SA(0.8) H2SB(0.8) H2SC(0.8) H2SD(0.2) H2SE(0.2)
 H2SF(0.2) C1(0.5) H1A(0.5) H1B(0.5) C1T(0.5) H1TA(0.5) H1TB(0.5) C1T'(0.5)
 H1TC(0.5) H1TD(0.5) C2(0.5) H2A(0.5) H2B(0.5) C2T(0.5) H2TA(0.5) H2TB(0.5)
 C2T'(0.5) H2TC(0.5) H2TD(0.5) C3(0.5) H3A(0.5) H3B(0.5) C3T(0.5) H3TA(0.5)
 H3TB(0.5) C3T'(0.5) H3TC(0.5) H3TD(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C5T(0.5) H5TA(0.5) H5TB(0.5) C5T'(0.5) H5TC(0.5)
 H5TD(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C6T(0.5) H6TA(0.5) H6TB(0.5)
 C6T'(0.5) H6TC(0.5) H6TD(0.5) C7T(0.5) H7TA(0.5) H7TB(0.5) C7T'(0.5) H7TC(0.5)
 H7TD(0.5) C8T(0.5) H8TA(0.5) H8TB(0.5) H8TC(0.5) C8T'(0.5) H8TD(0.5) H8TE(0.5)
 H8TF(0.5) C9T(0.5) H9TA(0.5) H9TB(0.5) C9T'(0.5) H9TC(0.5) H9TD(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) H10D(0.5) C11T(0.5) H11A(0.5) H11B(0.5) C12T(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C13T(0.5) H13A(0.5) H13B(0.5) C14T(0.5)
 H14A(0.5) H14B(0.5) C15T(0.5) H15A(0.5) H15B(0.5) C16T(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
5.a Free rotating group:
 O1X(H1XA,H1XB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1T(H1TA,H1TB), C1T'(H1TC,H1TD), C2(H2A,H2B), C2T(H2TA,H2TB),
 C2T'(H2TC,H2TD), C3(H3A,H3B), C3T(H3TA,H3TB), C3T'(H3TC,H3TD), C4(H4A,H4B),
 C5T(H5TA,H5TB), C5T'(H5TC,H5TD), C6T(H6TA,H6TB), C6T'(H6TC,H6TD), C7T(H7TA,
 H7TB), C7T'(H7TC,H7TD), C9T(H9TA,H9TB), C9T'(H9TC,H9TD), C10T(H10A,H10B),
 C10T(H10C,H10D), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B), C15T(H15A,
 H15B)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1AA), N1B(H1BA), N1C(H1C), N1D(H1D), C4C(H4C), C5C(H5CA), C7C(H7C),
 C8C(H8C), C8D(H8D), C7D(H7D), C5D(H5D), C4D(H4D), C4B(H4BA), C5B(H5BA),
 C7B(H7B), C8B(H8B), C8A(H8A), C4A(H4AA), C5A(H5AA), C7A(H7A)
5.d Fitted hexagon refined as free rotating group:
 C3C(C4C,C5C,C6C,C7C,C8C), C3D(C8D,C7D,C6D,C5D,C4D), C4B(C5B,C6B,C7B,C8B,C3B),
 C8A(C3A,C4A,C5A,C6A,C7A)
5.e Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C1S(H1SD,H1SE,H1SF), C2S(H2SA,H2SB,H2SC), C2S(H2SD,H2SE,
 H2SF), C4T(H4TA,H4TB,H4TC), C4T'(H4TD,H4TE,H4TF), C5(H5A,H5B,H5C), C6(H6A,H6B,
 H6C), C8T(H8TA,H8TB,H8TC), C8T'(H8TD,H8TE,H8TF), C12T(H12A,H12B,H12C),
 C16T(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 0.19910(2) 1.10286(2) 0.22727(2) 0.03639(8) Uani 1 1 d . . . . .
S1 S 0.07221(15) 1.40016(13) 0.19922(12) 0.0611(4) Uani 0.88 1 d D . P A 1
S2S S 0.1418(10) 1.3373(10) 0.2472(8) 0.067(3) Uani 0.12 1 d D . P A 2
F1A F 0.4794(6) 0.4924(4) 0.6429(4) 0.153(3) Uani 1 1 d . . . . .
F1B F 0.2075(6) 0.4911(4) 0.3820(4) 0.137(2) Uani 1 1 d . . . . .
F1C F 0.4941(4) 0.4753(4) 0.1273(5) 0.139(2) Uani 1 1 d . . . . .
F1D F 0.8028(5) 0.5031(5) 0.3543(4) 0.159(3) Uani 1 1 d . . . . .
O1A O 0.3012(3) 1.1468(3) 0.3094(2) 0.0485(8) Uani 1 1 d . . . . .
O1B O 0.0820(3) 1.1519(3) 0.3311(3) 0.0623(11) Uani 1 1 d . . . . .
O1C O 0.0563(3) 1.1496(3) 0.1214(2) 0.0449(8) Uani 1 1 d . . . . .
O1D O 0.2695(3) 1.1547(3) 0.0997(2) 0.0524(9) Uani 1 1 d . . . . .
O1S O 0.1029(3) 1.2938(3) 0.1826(2) 0.0550(9) Uani 1 1 d D . . . .
O2A O 0.4491(4) 1.0756(4) 0.4039(3) 0.0815(15) Uani 1 1 d . . . . .
O2B O 0.0169(7) 1.0948(5) 0.4446(5) 0.149(3) Uani 1 1 d . . . . .
O2C O -0.0229(3) 1.0807(4) 0.0568(3) 0.0707(13) Uani 1 1 d . . . . .
O2D O 0.3846(5) 1.0897(5) 0.0101(3) 0.116(3) Uani 1 1 d . . . . .
O3A O 0.2927(3) 0.9632(3) 0.3651(2) 0.0479(8) Uani 1 1 d . . . . .
O3B O 0.1190(3) 0.9824(3) 0.2801(2) 0.0555(9) Uani 1 1 d . . . . .
O3C O 0.2403(3) 0.9649(3) 0.1533(2) 0.0457(8) Uani 1 1 d . . . . .
O3D O 0.3946(3) 0.9822(3) 0.2287(2) 0.0529(9) Uani 1 1 d . . . . .
N1A N 0.4279(4) 0.8969(4) 0.4737(3) 0.0514(11) Uani 1 1 d . . . . .
H1AA H 0.4705 0.9131 0.4965 0.062 Uiso 1 1 calc R U . . .
N1B N 0.0788(4) 0.9043(4) 0.4040(3) 0.0608(12) Uani 1 1 d . . . . .
H1BA H 0.0494 0.9173 0.4492 0.073 Uiso 1 1 calc R U . . .
N1C N 0.1684(3) 0.8959(3) 0.0783(3) 0.0475(10) Uani 1 1 d . . . . .
H1C H 0.1115 0.9132 0.0455 0.057 Uiso 1 1 calc R U . . .
N1D N 0.5134(3) 0.9074(4) 0.1413(3) 0.0536(11) Uani 1 1 d . . . . .
H1D H 0.5292 0.9211 0.0898 0.064 Uiso 1 1 calc R U . . .
C1A C 0.3729(5) 1.0741(5) 0.3699(3) 0.0507(13) Uani 1 1 d . . . . .
C1B C 0.0581(6) 1.0872(5) 0.3789(4) 0.0726(19) Uani 1 1 d . . . . .
C1C C 0.0543(4) 1.0777(4) 0.0934(3) 0.0451(11) Uani 1 1 d . . . . .
C1D C 0.3536(5) 1.0864(5) 0.0803(4) 0.0616(15) Uani 1 1 d . . . . .
C1S C 0.1915(7) 1.4121(7) 0.1936(6) 0.098(3) Uani 1 1 d D . . . .
H1SA H 0.2493 1.3498 0.2346 0.147 Uiso 0.8 1 calc R U P A 1
H1SB H 0.1787 1.4774 0.2070 0.147 Uiso 0.8 1 calc R U P A 1
H1SC H 0.2108 1.4157 0.1364 0.147 Uiso 0.8 1 calc R U P A 1
H1SD H 0.2434 1.3725 0.1604 0.147 Uiso 0.2 1 calc R U P A 2
H1SE H 0.2260 1.4295 0.2335 0.147 Uiso 0.2 1 calc R U P A 2
H1SF H 0.1344 1.4784 0.1556 0.147 Uiso 0.2 1 calc R U P A 2
C2A C 0.3613(4) 0.9713(4) 0.4040(3) 0.0427(11) Uani 1 1 d . . . . .
C2B C 0.0877(4) 0.9846(5) 0.3501(4) 0.0520(13) Uani 1 1 d . . . . .
C2C C 0.1643(4) 0.9727(4) 0.1107(3) 0.0393(10) Uani 1 1 d . . . . .
C2D C 0.4247(4) 0.9854(4) 0.1574(3) 0.0450(11) Uani 1 1 d . . . . .
C2S C 0.0671(8) 1.3777(7) 0.3129(5) 0.098(3) Uani 1 1 d D . . . .
H2SA H 0.0121 1.3584 0.3281 0.148 Uiso 0.8 1 calc R U P A 1
H2SB H 0.0509 1.4432 0.3273 0.148 Uiso 0.8 1 calc R U P A 1
H2SC H 0.1356 1.3195 0.3441 0.148 Uiso 0.8 1 calc R U P A 1
H2SD H -0.0065 1.4114 0.2870 0.148 Uiso 0.2 1 calc R U P A 2
H2SE H 0.0789 1.4300 0.3305 0.148 Uiso 0.2 1 calc R U P A 2
H2SF H 0.0819 1.3171 0.3624 0.148 Uiso 0.2 1 calc R U P A 2
C3C C 0.2544(3) 0.7902(2) 0.0912(3) 0.0486(12) Uani 1 1 d G . . . .
C4C C 0.2376(3) 0.7227(3) 0.0532(3) 0.0706(18) Uani 1 1 d G . . . .
H4C H 0.1722 0.7491 0.0196 0.085 Uiso 1 1 calc R U . . .
C5C C 0.3187(4) 0.6157(3) 0.0655(4) 0.092(3) Uani 1 1 d G . . . .
H5CA H 0.3075 0.5705 0.0400 0.110 Uiso 1 1 calc R U . . .
C6C C 0.4165(3) 0.5762(3) 0.1157(4) 0.089(2) Uani 1 1 d G . . . .
C7C C 0.4332(3) 0.6437(3) 0.1537(3) 0.079(2) Uani 1 1 d G . . . .
H7C H 0.4986 0.6172 0.1873 0.095 Uiso 1 1 calc R U . . .
C8C C 0.3522(3) 0.7507(3) 0.1415(3) 0.0640(16) Uani 1 1 d G . . . .
H8C H 0.3634 0.7959 0.1669 0.077 Uiso 1 1 calc R U . . .
C3D C 0.5845(3) 0.8054(3) 0.1982(2) 0.0525(13) Uani 1 1 d G . . . .
C8D C 0.5627(3) 0.7651(3) 0.2793(2) 0.0666(16) Uani 1 1 d G . . . .
H8D H 0.4987 0.8072 0.2983 0.080 Uiso 1 1 calc R U . . .
C7D C 0.6365(4) 0.6618(4) 0.3321(2) 0.084(2) Uani 1 1 d G . . . .
H7D H 0.6219 0.6349 0.3864 0.101 Uiso 1 1 calc R U . . .
C6D C 0.7320(4) 0.5989(3) 0.3038(3) 0.098(3) Uani 1 1 d G . . . .
C5D C 0.7538(3) 0.6392(3) 0.2226(3) 0.096(3) Uani 1 1 d G . . . .
H5D H 0.8178 0.5970 0.2036 0.115 Uiso 1 1 calc R U . . .
C4D C 0.6800(3) 0.7424(3) 0.1698(2) 0.0717(18) Uani 1 1 d G . . . .
H4D H 0.6946 0.7693 0.1155 0.086 Uiso 1 1 calc R U . . .
C4B C 0.0816(4) 0.7333(4) 0.4529(3) 0.083(2) Uani 1 1 d G . . . .
H4BA H 0.0388 0.7590 0.4941 0.099 Uiso 1 1 calc R U . . .
C5B C 0.1148(5) 0.6281(4) 0.4490(3) 0.098(3) Uani 1 1 d G . . . .
H5BA H 0.0942 0.5834 0.4875 0.117 Uiso 1 1 calc R U . . .
C6B C 0.1787(5) 0.5897(3) 0.3875(4) 0.092(2) Uani 1 1 d G . . . .
C7B C 0.2095(4) 0.6566(4) 0.3298(3) 0.088(2) Uani 1 1 d G . . . .
H7B H 0.2523 0.6309 0.2887 0.106 Uiso 1 1 calc R U . . .
C8B C 0.1763(4) 0.7618(3) 0.3337(3) 0.0735(18) Uani 1 1 d G . . . .
H8B H 0.1969 0.8065 0.2952 0.088 Uiso 1 1 calc R U . . .
C3B C 0.1123(4) 0.8002(3) 0.3953(3) 0.0595(14) Uani 1 1 d G . . . .
C8A C 0.3816(4) 0.7525(4) 0.4818(3) 0.099(3) Uani 1 1 d G . . . .
H8A H 0.3349 0.7929 0.4301 0.119 Uiso 1 1 calc R U . . .
C3A C 0.4375(4) 0.7946(3) 0.5152(3) 0.0557(13) Uani 1 1 d G . . . .
C4A C 0.5074(4) 0.7342(3) 0.5924(3) 0.0746(19) Uani 1 1 d G . . . .
H4AA H 0.5448 0.7623 0.6148 0.089 Uiso 1 1 calc R U . . .
C5A C 0.5213(4) 0.6317(4) 0.6362(3) 0.096(3) Uani 1 1 d G . . . .
H5AA H 0.5681 0.5913 0.6879 0.115 Uiso 1 1 calc R U . . .
C6A C 0.4654(5) 0.5896(3) 0.6028(4) 0.095(3) Uani 1 1 d G . . . .
C7A C 0.3955(5) 0.6500(4) 0.5256(4) 0.121(4) Uani 1 1 d G . . . .
H7A H 0.3581 0.6219 0.5032 0.145 Uiso 1 1 calc R U . . .
O1X O -0.0786(7) 1.4012(8) 0.0142(5) 0.132(2) Uani 1 1 d G . . . .
H1XA H -0.0922 1.4598 0.0257 0.198 Uiso 1 1 d G U . . .
H1XB H -0.0830 1.3608 0.0608 0.198 Uiso 1 1 d G U . . .
O2W O 0.1337(5) 1.3747(6) -0.0260(4) 0.1063(19) Uani 1 1 d G . . . .
H2WA H 0.0733 1.3821 -0.0119 0.159 Uiso 1 1 d G U . . .
H2WB H 0.1801 1.3138 0.0084 0.159 Uiso 1 1 d G U . . .
N1T N -0.2681(6) 1.0552(6) 0.2296(5) 0.094(2) Uani 1 1 d . . . . .
C1 C -0.235(2) 1.2221(18) 0.2108(15) 0.134(3) Uani 0.5 1 d D . P B 2
H1A H -0.2991 1.2692 0.1681 0.160 Uiso 0.5 1 calc R U P B 2
H1B H -0.1735 1.1956 0.1801 0.160 Uiso 0.5 1 calc R U P B 2
C1T C -0.221(2) 0.980(2) 0.3357(18) 0.123(3) Uani 0.5 1 d D . P C 1
H1TA H -0.1448 0.9277 0.3439 0.148 Uiso 0.5 1 calc R U P C 1
H1TB H -0.2337 1.0266 0.3728 0.148 Uiso 0.5 1 calc R U P C 1
C1T' C -0.271(2) 1.0061(16) 0.3097(18) 0.123(3) Uani 0.5 1 d D . P C -1
H1TC H -0.3443 1.0516 0.3193 0.148 Uiso 0.5 1 calc R U P C -1
H1TD H -0.2258 1.0190 0.3444 0.148 Uiso 0.5 1 calc R U P C -1
C2 C -0.222(2) 1.289(2) 0.2652(14) 0.133(3) Uani 0.5 1 d D . P B 2
H2A H -0.2854 1.3255 0.2918 0.160 Uiso 0.5 1 calc R U P B 2
H2B H -0.1579 1.2470 0.3079 0.160 Uiso 0.5 1 calc R U P B 2
C2T C -0.2893(18) 0.9241(19) 0.3518(17) 0.134(3) Uani 0.5 1 d D . P C 1
H2TA H -0.2811 0.8804 0.3133 0.160 Uiso 0.5 1 calc R U P C 1
H2TB H -0.3649 0.9741 0.3511 0.160 Uiso 0.5 1 calc R U P C 1
C2T' C -0.248(2) 0.8915(16) 0.3570(16) 0.134(3) Uani 0.5 1 d D . P C -1
H2TC H -0.1728 0.8457 0.3515 0.160 Uiso 0.5 1 calc R U P C -1
H2TD H -0.2895 0.8761 0.3210 0.160 Uiso 0.5 1 calc R U P C -1
C3 C -0.245(2) 1.1262(17) 0.2654(15) 0.123(3) Uani 0.5 1 d D . P B 2
H3A H -0.1776 1.0789 0.3043 0.148 Uiso 0.5 1 calc R U P B 2
H3B H -0.3004 1.1549 0.3010 0.148 Uiso 0.5 1 calc R U P B 2
C3T C -0.228(2) 0.8548(19) 0.4443(16) 0.133(3) Uani 0.5 1 d D . P C 1
H3TA H -0.1511 0.8266 0.4439 0.160 Uiso 0.5 1 calc R U P C 1
H3TB H -0.2510 0.8999 0.4832 0.160 Uiso 0.5 1 calc R U P C 1
C3T' C -0.259(2) 0.841(2) 0.4499(16) 0.133(3) Uani 0.5 1 d D . P C -1
H3TC H -0.3313 0.8530 0.4568 0.160 Uiso 0.5 1 calc R U P C -1
H3TD H -0.2334 0.8634 0.4926 0.160 Uiso 0.5 1 calc R U P C -1
C4 C -0.549(2) 1.275(3) 0.0951(16) 0.133(3) Uani 0.5 1 d D . P C 2
H4A H -0.5678 1.3205 0.1336 0.160 Uiso 0.5 1 calc R U P C 2
H4B H -0.5857 1.2323 0.1110 0.160 Uiso 0.5 1 calc R U P C 2
C4T C -0.252(2) 0.7590(17) 0.4758(16) 0.155(4) Uani 0.71(2) 1 d D . P C 1
H4TA H -0.3152 0.7816 0.5044 0.232 Uiso 0.71(2) 1 calc R U P C 1
H4TB H -0.1918 0.6980 0.5153 0.232 Uiso 0.71(2) 1 calc R U P C 1
H4TC H -0.2647 0.7380 0.4271 0.232 Uiso 0.71(2) 1 calc R U P C 1
C4T' C -0.180(4) 0.725(3) 0.447(4) 0.155(4) Uani 0.29(2) 1 d D . P C -1
H4TD H -0.1701 0.7261 0.3879 0.232 Uiso 0.29(2) 1 calc R U P C -1
H4TE H -0.2080 0.6773 0.4709 0.232 Uiso 0.29(2) 1 calc R U P C -1
H4TF H -0.1116 0.6998 0.4797 0.232 Uiso 0.29(2) 1 calc R U P C -1
C5 C -0.211(3) 1.365(2) 0.1850(16) 0.155(4) Uani 0.5 1 d D . P B 2
H5A H -0.1802 1.3258 0.1437 0.232 Uiso 0.5 1 calc R U P B 2
H5B H -0.1654 1.3910 0.2013 0.232 Uiso 0.5 1 calc R U P B 2
H5C H -0.2811 1.4260 0.1596 0.232 Uiso 0.5 1 calc R U P B 2
C5T C -0.2390(17) 0.9732(19) 0.1694(17) 0.123(3) Uani 0.5 1 d D . P C 1
H5TA H -0.2722 0.9275 0.1865 0.148 Uiso 0.5 1 calc R U P C 1
H5TB H -0.2656 1.0151 0.1091 0.148 Uiso 0.5 1 calc R U P C 1
C5T' C -0.204(2) 0.9981(16) 0.1861(17) 0.123(3) Uani 0.5 1 d D . P C 2
H5TC H -0.1559 1.0282 0.1734 0.148 Uiso 0.5 1 calc R U P C 2
H5TD H -0.2489 1.0216 0.1315 0.148 Uiso 0.5 1 calc R U P C 2
C6 C -0.607(4) 1.354(3) 0.006(2) 0.155(4) Uani 0.5 1 d D . P C 2
H6A H -0.5750 1.3992 -0.0137 0.232 Uiso 0.5 1 calc R U P C 2
H6B H -0.6820 1.3994 0.0099 0.232 Uiso 0.5 1 calc R U P C 2
H6C H -0.6019 1.3136 -0.0336 0.232 Uiso 0.5 1 calc R U P C 2
C6T C -0.1157(17) 0.9025(18) 0.1824(18) 0.134(3) Uani 0.5 1 d D . P C 1
H6TA H -0.0862 0.8642 0.2428 0.160 Uiso 0.5 1 calc R U P C 1
H6TB H -0.0808 0.9447 0.1577 0.160 Uiso 0.5 1 calc R U P C 1
C6T' C -0.131(2) 0.8773(16) 0.1997(17) 0.134(3) Uani 0.5 1 d D . P C 2
H6TC H -0.1767 0.8435 0.2103 0.160 Uiso 0.5 1 calc R U P C 2
H6TD H -0.0830 0.8501 0.2530 0.160 Uiso 0.5 1 calc R U P C 2
C7T C -0.1088(19) 0.8242(19) 0.1303(17) 0.133(3) Uani 0.5 1 d D . P C 1
H7TA H -0.1553 0.7936 0.1503 0.160 Uiso 0.5 1 calc R U P C 1
H7TB H -0.1333 0.8644 0.0695 0.160 Uiso 0.5 1 calc R U P C 1
C7T' C -0.062(2) 0.8323(17) 0.1329(16) 0.133(3) Uani 0.5 1 d D . P C 2
H7TC H -0.0061 0.8536 0.1253 0.160 Uiso 0.5 1 calc R U P C 2
H7TD H -0.1045 0.8558 0.0775 0.160 Uiso 0.5 1 calc R U P C 2
C8T C 0.008(2) 0.732(2) 0.142(2) 0.155(4) Uani 0.5 1 d D . P C 1
H8TA H 0.0542 0.7467 0.1725 0.232 Uiso 0.5 1 calc R U P C 1
H8TB H 0.0293 0.7274 0.0861 0.232 Uiso 0.5 1 calc R U P C 1
H8TC H 0.0123 0.6640 0.1741 0.232 Uiso 0.5 1 calc R U P C 1
C8T' C -0.013(3) 0.7097(18) 0.175(2) 0.155(4) Uani 0.5 1 d D . P C 2
H8TD H -0.0113 0.6746 0.1323 0.232 Uiso 0.5 1 calc R U P C 2
H8TE H -0.0571 0.6970 0.2175 0.232 Uiso 0.5 1 calc R U P C 2
H8TF H 0.0584 0.6805 0.2035 0.232 Uiso 0.5 1 calc R U P C 2
C9T C -0.397(2) 1.130(2) 0.2173(10) 0.123(3) Uani 0.5 1 d D . P C 1
H9TA H -0.4300 1.0842 0.2339 0.148 Uiso 0.5 1 calc R U P C 1
H9TB H -0.4164 1.1780 0.2536 0.148 Uiso 0.5 1 calc R U P C 1
C9T' C -0.378(2) 1.119(2) 0.1878(16) 0.123(3) Uani 0.5 1 d . . P C 2
H9TC H -0.3941 1.0627 0.1824 0.148 Uiso 0.5 1 calc R U P C 2
H9TD H -0.4163 1.1442 0.2341 0.148 Uiso 0.5 1 calc R U P C 2
C10T C -0.4363(9) 1.1978(9) 0.1214(8) 0.134(3) Uani 1 1 d D . . . .
H10A H -0.4243 1.1520 0.0839 0.160 Uiso 0.5 1 calc R U P C 1
H10B H -0.4028 1.2429 0.1023 0.160 Uiso 0.5 1 calc R U P C 1
H10C H -0.4170 1.1644 0.0748 0.160 Uiso 0.5 1 calc R U P C 2
H10D H -0.4035 1.2441 0.1139 0.160 Uiso 0.5 1 calc R U P C 2
C11T C -0.5576(13) 1.267(2) 0.1264(15) 0.133(3) Uani 0.5 1 d D . P C 1
H11A H -0.5895 1.2215 0.1500 0.160 Uiso 0.5 1 calc R U P C 1
H11B H -0.5697 1.3167 0.1604 0.160 Uiso 0.5 1 calc R U P C 1
C12T C -0.600(4) 1.328(3) 0.0303(18) 0.155(4) Uani 0.5 1 d D . P C 1
H12A H -0.5911 1.3917 0.0148 0.232 Uiso 0.5 1 calc R U P C 1
H12B H -0.6754 1.3504 0.0199 0.232 Uiso 0.5 1 calc R U P C 1
H12C H -0.5610 1.2811 -0.0040 0.232 Uiso 0.5 1 calc R U P C 1
C13T C -0.2121(19) 1.1259(18) 0.2071(16) 0.123(3) Uani 0.5 1 d D . P C 1
H13A H -0.2301 1.1640 0.1457 0.148 Uiso 0.5 1 calc R U P C 1
H13B H -0.1346 1.0784 0.2194 0.148 Uiso 0.5 1 calc R U P C 1
C14T C -0.245(2) 1.2108(19) 0.2581(17) 0.134(3) Uani 0.5 1 d D . P C 1
H14A H -0.2150 1.1759 0.3188 0.160 Uiso 0.5 1 calc R U P C 1
H14B H -0.3228 1.2541 0.2531 0.160 Uiso 0.5 1 calc R U P C 1
C15T C -0.194(2) 1.282(2) 0.2118(19) 0.133(3) Uani 0.5 1 d D . P C 1
H15A H -0.1172 1.2350 0.2163 0.160 Uiso 0.5 1 calc R U P C 1
H15B H -0.2236 1.3119 0.1509 0.160 Uiso 0.5 1 calc R U P C 1
C16T C -0.214(3) 1.368(2) 0.246(2) 0.155(4) Uani 0.5 1 d . . P C 1
H16A H -0.1649 1.3950 0.2273 0.232 Uiso 0.5 1 calc R U P C 1
H16B H -0.2025 1.3417 0.3082 0.232 Uiso 0.5 1 calc R U P C 1
H16C H -0.2866 1.4257 0.2266 0.232 Uiso 0.5 1 calc R U P C 1


_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 S2S 3.213(12) . ?
Dy1 O1A 2.369(3) . ?
Dy1 O1B 2.363(4) . ?
Dy1 O1C 2.373(3) . ?
Dy1 O1D 2.392(3) . ?
Dy1 O1S 2.338(4) . ?
Dy1 O3A 2.444(3) . ?
Dy1 O3B 2.488(4) . ?
Dy1 O3C 2.434(3) . ?
Dy1 O3D 2.484(4) . ?
S1 O1S 1.494(4) . ?
S1 C1S 1.785(8) . ?
S1 C2S 1.789(8) . ?
S2S O1S 1.575(11) . ?
S2S C1S 1.633(13) . ?
S2S C2S 1.526(12) . ?
F1A C6A 1.309(5) . ?
F1B C6B 1.320(6) . ?
F1C C6C 1.315(5) . ?
F1D C6D 1.307(6) . ?
O1A C1A 1.251(6) . ?
O1B C1B 1.232(7) . ?
O1C C1C 1.254(6) . ?
O1D C1D 1.245(7) . ?
O2A C1A 1.227(6) . ?
O2B C1B 1.217(7) . ?
O2C C1C 1.226(6) . ?
O2D C1D 1.215(7) . ?
O3A C2A 1.229(6) . ?
O3B C2B 1.218(6) . ?
O3C C2C 1.226(5) . ?
O3D C2D 1.227(6) . ?
N1A H1AA 0.8600 . ?
N1A C2A 1.320(6) . ?
N1A C3A 1.403(5) . ?
N1B H1BA 0.8600 . ?
N1B C2B 1.322(7) . ?
N1B C3B 1.402(6) . ?
N1C H1C 0.8600 . ?
N1C C2C 1.330(6) . ?
N1C C3C 1.398(5) . ?
N1D H1D 0.8600 . ?
N1D C2D 1.320(7) . ?
N1D C3D 1.395(5) . ?
C1A C2A 1.539(7) . ?
C1B C2B 1.543(9) . ?
C1C C2C 1.542(7) . ?
C1D C2D 1.544(8) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S H1SD 0.9600 . ?
C1S H1SE 0.9600 . ?
C1S H1SF 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S H2SD 0.9600 . ?
C2S H2SE 0.9600 . ?
C2S H2SF 0.9600 . ?
C3C C4C 1.3900 . ?
C3C C8C 1.3900 . ?
C4C H4C 0.9300 . ?
C4C C5C 1.3900 . ?
C5C H5CA 0.9300 . ?
C5C C6C 1.3900 . ?
C6C C7C 1.3900 . ?
C7C H7C 0.9300 . ?
C7C C8C 1.3900 . ?
C8C H8C 0.9300 . ?
C3D C8D 1.3900 . ?
C3D C4D 1.3900 . ?
C8D H8D 0.9300 . ?
C8D C7D 1.3900 . ?
C7D H7D 0.9300 . ?
C7D C6D 1.3900 . ?
C6D C5D 1.3900 . ?
C5D H5D 0.9300 . ?
C5D C4D 1.3900 . ?
C4D H4D 0.9300 . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.3900 . ?
C4B C3B 1.3900 . ?
C5B H5BA 0.9300 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C3B 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C3A 1.3900 . ?
C8A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
O1X H1XA 0.8508 . ?
O1X H1XB 0.8504 . ?
O2W H2WA 0.8508 . ?
O2W H2WB 0.8502 . ?
N1T C1T 1.71(3) . ?
N1T C1T' 1.32(2) . ?
N1T C3 1.46(2) . ?
N1T C5T 1.64(2) . ?
N1T C5T' 1.26(2) . ?
N1T C9T 1.60(3) . ?
N1T C9T' 1.44(3) . ?
N1T C13T 1.55(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.538(10) . ?
C1 C3 1.511(10) . ?
C1T H1TA 0.9700 . ?
C1T H1TB 0.9700 . ?
C1T C1T' 0.70(3) . ?
C1T C2T 1.518(10) . ?
C1T C2T' 1.47(4) . ?
C1T' H1TC 0.9700 . ?
C1T' H1TD 0.9700 . ?
C1T' C2T 1.35(3) . ?
C1T' C2T' 1.510(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.534(10) . ?
C2T H2TA 0.9700 . ?
C2T H2TB 0.9700 . ?
C2T C2T' 0.55(3) . ?
C2T C3T 1.553(10) . ?
C2T C3T' 1.64(4) . ?
C2T' H2TC 0.9700 . ?
C2T' H2TD 0.9700 . ?
C2T' C3T 1.35(4) . ?
C2T' C3T' 1.537(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3T H3TA 0.9700 . ?
C3T H3TB 0.9700 . ?
C3T C3T' 0.56(3) . ?
C3T C4T 1.549(10) . ?
C3T C4T' 1.66(4) . ?
C3T' H3TC 0.9700 . ?
C3T' H3TD 0.9700 . ?
C3T' C4T 1.12(3) . ?
C3T' C4T' 1.537(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.524(10) . ?
C4 C10T 1.44(3) . ?
C4T H4TA 0.9600 . ?
C4T H4TB 0.9600 . ?
C4T H4TC 0.9600 . ?
C4T C4T' 1.08(4) . ?
C4T' H4TD 0.9600 . ?
C4T' H4TE 0.9600 . ?
C4T' H4TF 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5T H5TA 0.9700 . ?
C5T H5TB 0.9700 . ?
C5T C6T 1.536(10) . ?
C5T' H5TC 0.9700 . ?
C5T' H5TD 0.9700 . ?
C5T' C6T' 1.511(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6T H6TA 0.9700 . ?
C6T H6TB 0.9700 . ?
C6T C7T 1.551(10) . ?
C6T' H6TC 0.9700 . ?
C6T' H6TD 0.9700 . ?
C6T' C7T' 1.525(10) . ?
C7T H7TA 0.9700 . ?
C7T H7TB 0.9700 . ?
C7T C8T 1.530(10) . ?
C7T' H7TC 0.9700 . ?
C7T' H7TD 0.9700 . ?
C7T' C8T' 1.526(10) . ?
C8T H8TA 0.9600 . ?
C8T H8TB 0.9600 . ?
C8T H8TC 0.9600 . ?
C8T' H8TD 0.9600 . ?
C8T' H8TE 0.9600 . ?
C8T' H8TF 0.9600 . ?
C9T H9TA 0.9700 . ?
C9T H9TB 0.9700 . ?
C9T C10T 1.544(10) . ?
C9T' H9TC 0.9700 . ?
C9T' H9TD 0.9700 . ?
C9T' C10T 1.27(3) . ?
C10T H10A 0.9700 . ?
C10T H10B 0.9700 . ?
C10T H10C 0.9700 . ?
C10T H10D 0.9700 . ?
C10T C11T 1.546(10) . ?
C11T H11A 0.9700 . ?
C11T H11B 0.9700 . ?
C11T C12T 1.535(10) . ?
C12T H12A 0.9600 . ?
C12T H12B 0.9600 . ?
C12T H12C 0.9600 . ?
C13T H13A 0.9700 . ?
C13T H13B 0.9700 . ?
C13T C14T 1.550(10) . ?
C14T H14A 0.9700 . ?
C14T H14B 0.9700 . ?
C14T C15T 1.561(10) . ?
C15T H15A 0.9700 . ?
C15T H15B 0.9700 . ?
C15T C16T 1.41(3) . ?
C16T H16A 0.9600 . ?
C16T H16B 0.9600 . ?
C16T H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Dy1 S2S 51.4(2) . . ?
O1A Dy1 O1C 152.88(12) . . ?
O1A Dy1 O1D 90.78(13) . . ?
O1A Dy1 O3A 66.66(11) . . ?
O1A Dy1 O3B 128.17(12) . . ?
O1A Dy1 O3C 135.50(12) . . ?
O1A Dy1 O3D 70.21(13) . . ?
O1B Dy1 S2S 67.5(2) . . ?
O1B Dy1 O1A 81.98(15) . . ?
O1B Dy1 O1C 92.61(14) . . ?
O1B Dy1 O1D 149.90(13) . . ?
O1B Dy1 O3A 73.37(14) . . ?
O1B Dy1 O3B 65.22(13) . . ?
O1B Dy1 O3C 130.34(13) . . ?
O1B Dy1 O3D 136.63(14) . . ?
O1C Dy1 S2S 101.9(2) . . ?
O1C Dy1 O1D 80.64(13) . . ?
O1C Dy1 O3A 137.12(12) . . ?
O1C Dy1 O3B 71.21(12) . . ?
O1C Dy1 O3C 66.56(11) . . ?
O1C Dy1 O3D 126.76(11) . . ?
O1D Dy1 S2S 85.1(2) . . ?
O1D Dy1 O3A 130.06(12) . . ?
O1D Dy1 O3B 136.83(13) . . ?
O1D Dy1 O3C 73.66(13) . . ?
O1D Dy1 O3D 65.13(12) . . ?
O1S Dy1 S2S 27.6(2) . . ?
O1S Dy1 O1A 78.07(13) . . ?
O1S Dy1 O1B 74.61(14) . . ?
O1S Dy1 O1C 74.88(12) . . ?
O1S Dy1 O1D 75.32(13) . . ?
O1S Dy1 O3A 134.82(12) . . ?
O1S Dy1 O3B 124.98(14) . . ?
O1S Dy1 O3C 133.46(12) . . ?
O1S Dy1 O3D 127.85(14) . . ?
O3A Dy1 S2S 109.0(2) . . ?
O3A Dy1 O3B 66.09(12) . . ?
O3A Dy1 O3D 65.37(12) . . ?
O3B Dy1 S2S 131.7(2) . . ?
O3C Dy1 S2S 157.1(2) . . ?
O3C Dy1 O3A 91.70(12) . . ?
O3C Dy1 O3B 65.43(12) . . ?
O3C Dy1 O3D 65.40(11) . . ?
O3D Dy1 S2S 113.6(2) . . ?
O3D Dy1 O3B 107.16(14) . . ?
O1S S1 C1S 104.9(3) . . ?
O1S S1 C2S 106.3(3) . . ?
C1S S1 C2S 99.2(4) . . ?
O1S S2S Dy1 43.5(3) . . ?
O1S S2S C1S 108.7(8) . . ?
C1S S2S Dy1 123.5(6) . . ?
C2S S2S Dy1 117.4(7) . . ?
C2S S2S O1S 116.2(8) . . ?
C2S S2S C1S 119.1(9) . . ?
C1A O1A Dy1 120.3(3) . . ?
C1B O1B Dy1 122.1(4) . . ?
C1C O1C Dy1 120.4(3) . . ?
C1D O1D Dy1 120.6(3) . . ?
S1 O1S Dy1 149.9(2) . . ?
S2S O1S Dy1 108.8(5) . . ?
C2A O3A Dy1 116.7(3) . . ?
C2B O3B Dy1 114.5(3) . . ?
C2C O3C Dy1 116.9(3) . . ?
C2D O3D Dy1 115.3(3) . . ?
C2A N1A H1AA 116.1 . . ?
C2A N1A C3A 127.8(4) . . ?
C3A N1A H1AA 116.1 . . ?
C2B N1B H1BA 116.6 . . ?
C2B N1B C3B 126.8(5) . . ?
C3B N1B H1BA 116.6 . . ?
C2C N1C H1C 116.2 . . ?
C2C N1C C3C 127.6(4) . . ?
C3C N1C H1C 116.2 . . ?
C2D N1D H1D 116.2 . . ?
C2D N1D C3D 127.5(4) . . ?
C3D N1D H1D 116.2 . . ?
O1A C1A C2A 114.0(4) . . ?
O2A C1A O1A 128.1(5) . . ?
O2A C1A C2A 117.9(5) . . ?
O1B C1B C2B 113.8(5) . . ?
O2B C1B O1B 127.8(7) . . ?
O2B C1B C2B 118.5(6) . . ?
O1C C1C C2C 113.5(4) . . ?
O2C C1C O1C 128.3(5) . . ?
O2C C1C C2C 118.1(4) . . ?
O1D C1D C2D 113.7(5) . . ?
O2D C1D O1D 128.4(6) . . ?
O2D C1D C2D 117.9(5) . . ?
S1 C1S H1SA 109.5 . . ?
S1 C1S H1SB 109.5 . . ?
S1 C1S H1SC 109.5 . . ?
S2S C1S H1SD 109.5 . . ?
S2S C1S H1SE 109.5 . . ?
S2S C1S H1SF 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
O3A C2A N1A 124.7(5) . . ?
O3A C2A C1A 118.9(4) . . ?
N1A C2A C1A 116.4(4) . . ?
O3B C2B N1B 124.5(6) . . ?
O3B C2B C1B 118.0(5) . . ?
N1B C2B C1B 117.5(5) . . ?
O3C C2C N1C 124.9(4) . . ?
O3C C2C C1C 118.9(4) . . ?
N1C C2C C1C 116.1(4) . . ?
O3D C2D N1D 124.5(5) . . ?
O3D C2D C1D 118.3(5) . . ?
N1D C2D C1D 117.2(5) . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
S2S C2S H2SD 109.5 . . ?
S2S C2S H2SE 109.5 . . ?
S2S C2S H2SF 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
H2SD C2S H2SE 109.5 . . ?
H2SD C2S H2SF 109.5 . . ?
H2SE C2S H2SF 109.5 . . ?
C4C C3C N1C 117.0(3) . . ?
C4C C3C C8C 120.0 . . ?
C8C C3C N1C 123.0(3) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
F1C C6C C5C 120.7(4) . . ?
F1C C6C C7C 119.3(4) . . ?
C7C C6C C5C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C3C C8C H8C 120.0 . . ?
C7C C8C C3C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C8D C3D N1D 123.1(3) . . ?
C8D C3D C4D 120.0 . . ?
C4D C3D N1D 116.9(3) . . ?
C3D C8D H8D 120.0 . . ?
C3D C8D C7D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D C8D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
F1D C6D C7D 120.0(4) . . ?
F1D C6D C5D 119.9(5) . . ?
C7D C6D C5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
F1B C6B C5B 120.0(5) . . ?
F1B C6B C7B 119.9(5) . . ?
C5B C6B C7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C4B C3B N1B 117.3(3) . . ?
C8B C3B N1B 122.7(3) . . ?
C8B C3B C4B 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C3A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C3A N1A 122.8(3) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A N1A 117.2(3) . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
F1A C6A C5A 120.4(4) . . ?
F1A C6A C7A 119.6(4) . . ?
C5A C6A C7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
H1XA O1X H1XB 104.4 . . ?
H2WA O2W H2WB 104.4 . . ?
C1T' N1T C1T 22.4(14) . . ?
C1T' N1T C5T 110.7(15) . . ?
C1T' N1T C9T 88.9(13) . . ?
C1T' N1T C13T 123.1(16) . . ?
C5T N1T C1T 109.7(14) . . ?
C5T' N1T C3 121.4(16) . . ?
C5T' N1T C9T' 113.4(16) . . ?
C9T N1T C1T 109.8(11) . . ?
C9T N1T C5T 108.2(14) . . ?
C9T' N1T C3 107.0(17) . . ?
C13T N1T C1T 106.1(13) . . ?
C13T N1T C5T 111.8(12) . . ?
C13T N1T C9T 111.3(15) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C3 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
C3 C1 C2 112.2(19) . . ?
N1T C1T H1TA 111.6 . . ?
N1T C1T H1TB 111.6 . . ?
H1TA C1T H1TB 109.4 . . ?
C1T' C1T N1T 46(3) . . ?
C1T' C1T H1TA 147.0 . . ?
C1T' C1T H1TB 102.4 . . ?
C1T' C1T C2T 63(3) . . ?
C1T' C1T C2T' 80(3) . . ?
C2T C1T N1T 100.8(16) . . ?
C2T C1T H1TA 111.6 . . ?
C2T C1T H1TB 111.6 . . ?
C2T' C1T N1T 110.0(19) . . ?
C2T' C1T H1TA 90.7 . . ?
C2T' C1T H1TB 121.7 . . ?
C2T' C1T C2T 21.0(13) . . ?
N1T C1T' H1TC 103.7 . . ?
N1T C1T' H1TD 103.7 . . ?
N1T C1T' C2T 138(3) . . ?
N1T C1T' C2T' 134(2) . . ?
C1T C1T' N1T 112(4) . . ?
C1T C1T' H1TC 132.4 . . ?
C1T C1T' H1TD 37.1 . . ?
C1T C1T' C2T 90(3) . . ?
C1T C1T' C2T' 73(3) . . ?
H1TC C1T' H1TD 105.3 . . ?
C2T C1T' H1TC 83.2 . . ?
C2T C1T' H1TD 114.1 . . ?
C2T C1T' C2T' 21.0(14) . . ?
C2T' C1T' H1TC 103.7 . . ?
C2T' C1T' H1TD 103.7 . . ?
C1 C2 H2A 113.4 . . ?
C1 C2 H2B 113.4 . . ?
H2A C2 H2B 110.7 . . ?
C5 C2 C1 91.3(18) . . ?
C5 C2 H2A 113.4 . . ?
C5 C2 H2B 113.4 . . ?
C1T C2T H2TA 113.2 . . ?
C1T C2T H2TB 113.2 . . ?
C1T C2T C3T 92.5(17) . . ?
C1T C2T C3T' 112(2) . . ?
C1T' C2T C1T 27.6(14) . . ?
C1T' C2T H2TA 107.6 . . ?
C1T' C2T H2TB 92.2 . . ?
C1T' C2T C3T 118(2) . . ?
C1T' C2T C3T' 137(2) . . ?
H2TA C2T H2TB 110.6 . . ?
C2T' C2T C1T 74(4) . . ?
C2T' C2T C1T' 97(4) . . ?
C2T' C2T H2TA 70.6 . . ?
C2T' C2T H2TB 170.3 . . ?
C2T' C2T C3T 59(4) . . ?
C2T' C2T C3T' 70(4) . . ?
C3T C2T H2TA 113.2 . . ?
C3T C2T H2TB 113.2 . . ?
C3T C2T C3T' 20.0(13) . . ?
C3T' C2T H2TA 106.0 . . ?
C3T' C2T H2TB 100.8 . . ?
C1T C2T' C1T' 27.3(13) . . ?
C1T C2T' H2TC 84.8 . . ?
C1T C2T' H2TD 128.8 . . ?
C1T C2T' C3T' 122(2) . . ?
C1T' C2T' H2TC 104.5 . . ?
C1T' C2T' H2TD 104.5 . . ?
C1T' C2T' C3T' 131(2) . . ?
C2T C2T' C1T 85(4) . . ?
C2T C2T' C1T' 62(4) . . ?
C2T C2T' H2TC 164.7 . . ?
C2T C2T' H2TD 72.5 . . ?
C2T C2T' C3T 101(5) . . ?
C2T C2T' C3T' 91(5) . . ?
H2TC C2T' H2TD 105.6 . . ?
C3T C2T' C1T 104(2) . . ?
C3T C2T' C1T' 121(2) . . ?
C3T C2T' H2TC 92.4 . . ?
C3T C2T' H2TD 125.1 . . ?
C3T C2T' C3T' 21.2(13) . . ?
C3T' C2T' H2TC 104.5 . . ?
C3T' C2T' H2TD 104.5 . . ?
N1T C3 C1 123.8(18) . . ?
N1T C3 H3A 106.4 . . ?
N1T C3 H3B 106.4 . . ?
C1 C3 H3A 106.4 . . ?
C1 C3 H3B 106.4 . . ?
H3A C3 H3B 106.5 . . ?
C2T C3T H3TA 109.9 . . ?
C2T C3T H3TB 109.9 . . ?
C2T C3T C4T' 106(2) . . ?
C2T' C3T C2T 20.2(14) . . ?
C2T' C3T H3TA 91.7 . . ?
C2T' C3T H3TB 125.9 . . ?
C2T' C3T C4T 109(2) . . ?
C2T' C3T C4T' 94(3) . . ?
H3TA C3T H3TB 108.3 . . ?
C3T' C3T C2T 88(5) . . ?
C3T' C3T C2T' 98(5) . . ?
C3T' C3T H3TA 141.8 . . ?
C3T' C3T H3TB 95.4 . . ?
C3T' C3T C4T 32(4) . . ?
C3T' C3T C4T' 68(4) . . ?
C4T C3T C2T 108.9(18) . . ?
C4T C3T H3TA 109.9 . . ?
C4T C3T H3TB 109.9 . . ?
C4T C3T C4T' 39.0(18) . . ?
C4T' C3T H3TA 75.1 . . ?
C4T' C3T H3TB 139.6 . . ?
C2T C3T' H3TC 96.4 . . ?
C2T C3T' H3TD 113.9 . . ?
C2T' C3T' C2T 19.5(13) . . ?
C2T' C3T' H3TC 113.3 . . ?
C2T' C3T' H3TD 113.3 . . ?
C2T' C3T' C4T' 92(2) . . ?
C3T C3T' C2T 72(4) . . ?
C3T C3T' C2T' 61(4) . . ?
C3T C3T' H3TC 153.8 . . ?
C3T C3T' H3TD 57.7 . . ?
C3T C3T' C4T 132(6) . . ?
C3T C3T' C4T' 93(5) . . ?
H3TC C3T' H3TD 110.7 . . ?
C4T C3T' C2T 132(3) . . ?
C4T C3T' C2T' 126(2) . . ?
C4T C3T' H3TC 73.1 . . ?
C4T C3T' H3TD 113.5 . . ?
C4T C3T' C4T' 44(2) . . ?
C4T' C3T' C2T 108(3) . . ?
C4T' C3T' H3TC 113.3 . . ?
C4T' C3T' H3TD 113.3 . . ?
H4A C4 H4B 105.9 . . ?
C6 C4 H4A 105.1 . . ?
C6 C4 H4B 105.1 . . ?
C10T C4 H4A 105.1 . . ?
C10T C4 H4B 105.1 . . ?
C10T C4 C6 129(3) . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
C3T' C4T C3T 16(2) . . ?
C3T' C4T H4TA 96.7 . . ?
C3T' C4T H4TB 123.5 . . ?
C3T' C4T H4TC 107.1 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C4T' C4T C3T 76(3) . . ?
C4T' C4T C3T' 89(2) . . ?
C4T' C4T H4TA 174.2 . . ?
C4T' C4T H4TB 66.3 . . ?
C4T' C4T H4TC 69.4 . . ?
C3T C4T' H4TD 103.7 . . ?
C3T C4T' H4TE 128.3 . . ?
C3T C4T' H4TF 94.9 . . ?
C3T' C4T' C3T 19.7(13) . . ?
C3T' C4T' H4TD 109.5 . . ?
C3T' C4T' H4TE 109.5 . . ?
C3T' C4T' H4TF 109.5 . . ?
C4T C4T' C3T 64.9(19) . . ?
C4T C4T' C3T' 46.5(15) . . ?
C4T C4T' H4TD 130.6 . . ?
C4T C4T' H4TE 63.4 . . ?
C4T C4T' H4TF 119.1 . . ?
H4TD C4T' H4TE 109.5 . . ?
H4TD C4T' H4TF 109.5 . . ?
H4TE C4T' H4TF 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1T C5T H5TA 110.3 . . ?
N1T C5T H5TB 110.3 . . ?
H5TA C5T H5TB 108.5 . . ?
C6T C5T N1T 107.3(16) . . ?
C6T C5T H5TA 110.3 . . ?
C6T C5T H5TB 110.3 . . ?
N1T C5T' H5TC 103.4 . . ?
N1T C5T' H5TD 103.4 . . ?
N1T C5T' C6T' 135(2) . . ?
H5TC C5T' H5TD 105.2 . . ?
C6T' C5T' H5TC 103.4 . . ?
C6T' C5T' H5TD 103.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5T C6T H6TA 112.2 . . ?
C5T C6T H6TB 112.2 . . ?
C5T C6T C7T 98.0(17) . . ?
H6TA C6T H6TB 109.8 . . ?
C7T C6T H6TA 112.2 . . ?
C7T C6T H6TB 112.2 . . ?
C5T' C6T' H6TC 106.7 . . ?
C5T' C6T' H6TD 106.7 . . ?
C5T' C6T' C7T' 123(2) . . ?
H6TC C6T' H6TD 106.6 . . ?
C7T' C6T' H6TC 106.7 . . ?
C7T' C6T' H6TD 106.7 . . ?
C6T C7T H7TA 109.7 . . ?
C6T C7T H7TB 109.7 . . ?
H7TA C7T H7TB 108.2 . . ?
C8T C7T C6T 110(2) . . ?
C8T C7T H7TA 109.7 . . ?
C8T C7T H7TB 109.7 . . ?
C6T' C7T' H7TC 111.6 . . ?
C6T' C7T' H7TD 111.6 . . ?
C6T' C7T' C8T' 100.8(19) . . ?
H7TC C7T' H7TD 109.4 . . ?
C8T' C7T' H7TC 111.6 . . ?
C8T' C7T' H7TD 111.6 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
C7T' C8T' H8TD 109.5 . . ?
C7T' C8T' H8TE 109.5 . . ?
C7T' C8T' H8TF 109.5 . . ?
H8TD C8T' H8TE 109.5 . . ?
H8TD C8T' H8TF 109.5 . . ?
H8TE C8T' H8TF 109.5 . . ?
N1T C9T H9TA 110.0 . . ?
N1T C9T H9TB 110.0 . . ?
H9TA C9T H9TB 108.3 . . ?
C10T C9T N1T 108.6(15) . . ?
C10T C9T H9TA 110.0 . . ?
C10T C9T H9TB 110.0 . . ?
N1T C9T' H9TC 101.8 . . ?
N1T C9T' H9TD 101.8 . . ?
H9TC C9T' H9TD 104.7 . . ?
C10T C9T' N1T 141(3) . . ?
C10T C9T' H9TC 101.8 . . ?
C10T C9T' H9TD 101.8 . . ?
C4 C10T H10C 103.0 . . ?
C4 C10T H10D 103.0 . . ?
C9T C10T H10A 111.9 . . ?
C9T C10T H10B 111.9 . . ?
C9T C10T C11T 99.4(15) . . ?
C9T' C10T C4 136.5(19) . . ?
C9T' C10T H10C 103.0 . . ?
C9T' C10T H10D 103.0 . . ?
H10A C10T H10B 109.6 . . ?
H10C C10T H10D 105.1 . . ?
C11T C10T H10A 111.9 . . ?
C11T C10T H10B 111.9 . . ?
C10T C11T H11A 111.7 . . ?
C10T C11T H11B 111.7 . . ?
H11A C11T H11B 109.5 . . ?
C12T C11T C10T 100(2) . . ?
C12T C11T H11A 111.7 . . ?
C12T C11T H11B 111.7 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 109.0 . . ?
N1T C13T H13B 109.0 . . ?
N1T C13T C14T 113.0(16) . . ?
H13A C13T H13B 107.8 . . ?
C14T C13T H13A 109.0 . . ?
C14T C13T H13B 109.0 . . ?
C13T C14T H14A 111.4 . . ?
C13T C14T H14B 111.4 . . ?
C13T C14T C15T 101.6(17) . . ?
H14A C14T H14B 109.3 . . ?
C15T C14T H14A 111.4 . . ?
C15T C14T H14B 111.4 . . ?
C14T C15T H15A 108.9 . . ?
C14T C15T H15B 108.9 . . ?
H15A C15T H15B 107.7 . . ?
C16T C15T C14T 113(2) . . ?
C16T C15T H15A 108.9 . . ?
C16T C15T H15B 108.9 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1A C1A O2A 160.1(6) . . . . ?
Dy1 O1A C1A C2A -19.7(6) . . . . ?
Dy1 O1B C1B O2B 164.5(8) . . . . ?
Dy1 O1B C1B C2B -14.2(9) . . . . ?
Dy1 O1C C1C O2C 160.0(5) . . . . ?
Dy1 O1C C1C C2C -18.3(6) . . . . ?
Dy1 O1D C1D O2D 158.8(7) . . . . ?
Dy1 O1D C1D C2D -20.5(7) . . . . ?
Dy1 O3A C2A N1A -171.8(4) . . . . ?
Dy1 O3A C2A C1A 7.6(6) . . . . ?
Dy1 O3B C2B N1B -154.8(5) . . . . ?
Dy1 O3B C2B C1B 24.1(7) . . . . ?
Dy1 O3C C2C N1C -168.2(4) . . . . ?
Dy1 O3C C2C C1C 10.9(6) . . . . ?
Dy1 O3D C2D N1D -158.1(4) . . . . ?
Dy1 O3D C2D C1D 20.9(6) . . . . ?
F1A C6A C7A C8A -178.9(7) . . . . ?
F1B C6B C7B C8B 177.9(6) . . . . ?
F1C C6C C7C C8C 179.6(7) . . . . ?
F1D C6D C5D C4D -178.1(7) . . . . ?
O1A C1A C2A O3A 7.5(7) . . . . ?
O1A C1A C2A N1A -173.1(5) . . . . ?
O1B C1B C2B O3B -8.2(9) . . . . ?
O1B C1B C2B N1B 170.7(6) . . . . ?
O1C C1C C2C O3C 4.4(7) . . . . ?
O1C C1C C2C N1C -176.5(5) . . . . ?
O1D C1D C2D O3D -1.5(8) . . . . ?
O1D C1D C2D N1D 177.6(5) . . . . ?
O2A C1A C2A O3A -172.3(6) . . . . ?
O2A C1A C2A N1A 7.1(8) . . . . ?
O2B C1B C2B O3B 173.0(8) . . . . ?
O2B C1B C2B N1B -8.1(11) . . . . ?
O2C C1C C2C O3C -174.1(5) . . . . ?
O2C C1C C2C N1C 5.0(7) . . . . ?
O2D C1D C2D O3D 179.1(7) . . . . ?
O2D C1D C2D N1D -1.8(9) . . . . ?
N1A C3A C4A C5A -179.4(5) . . . . ?
N1C C3C C4C C5C -178.3(4) . . . . ?
N1C C3C C8C C7C 178.1(5) . . . . ?
N1D C3D C8D C7D 179.0(5) . . . . ?
N1D C3D C4D C5D -179.0(4) . . . . ?
C1S S1 O1S Dy1 70.0(6) . . . . ?
C1S S2S O1S Dy1 119.4(7) . . . . ?
C2A N1A C3A C8A 6.2(8) . . . . ?
C2A N1A C3A C4A -174.5(5) . . . . ?
C2B N1B C3B C4B -171.0(5) . . . . ?
C2B N1B C3B C8B 10.8(8) . . . . ?
C2C N1C C3C C4C 177.2(5) . . . . ?
C2C N1C C3C C8C -1.0(7) . . . . ?
C2D N1D C3D C8D 9.2(7) . . . . ?
C2D N1D C3D C4D -171.8(5) . . . . ?
C2S S1 O1S Dy1 -34.6(7) . . . . ?
C2S S2S O1S Dy1 -103.1(8) . . . . ?
C3C N1C C2C O3C 5.5(9) . . . . ?
C3C N1C C2C C1C -173.6(5) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C3C C8C C7C 0.0 . . . . ?
C4C C5C C6C F1C -179.6(7) . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C5C C6C C7C C8C 0.0 . . . . ?
C6C C7C C8C C3C 0.0 . . . . ?
C8C C3C C4C C5C 0.0 . . . . ?
C3D N1D C2D O3D 5.3(9) . . . . ?
C3D N1D C2D C1D -173.8(5) . . . . ?
C3D C8D C7D C6D 0.0 . . . . ?
C8D C3D C4D C5D 0.0 . . . . ?
C8D C7D C6D F1D 178.1(7) . . . . ?
C8D C7D C6D C5D 0.0 . . . . ?
C7D C6D C5D C4D 0.0 . . . . ?
C6D C5D C4D C3D 0.0 . . . . ?
C4D C3D C8D C7D 0.0 . . . . ?
C4B C5B C6B F1B -177.9(6) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C4B C3B N1B -178.2(5) . . . . ?
C5B C4B C3B C8B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C7B C8B C3B N1B 178.1(5) . . . . ?
C7B C8B C3B C4B 0.0 . . . . ?
C3B N1B C2B O3B 6.4(10) . . . . ?
C3B N1B C2B C1B -172.5(6) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C3A N1A C2A O3A 2.6(9) . . . . ?
C3A N1A C2A C1A -176.8(5) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A F1A 178.8(7) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C7A C8A C3A N1A 179.3(5) . . . . ?
C7A C8A C3A C4A 0.0 . . . . ?
N1T C1T C1T' C2T 144(4) . . . . ?
N1T C1T C1T' C2T' 131(3) . . . . ?
N1T C1T C2T C1T' -26(4) . . . . ?
N1T C1T C2T C2T' 118(5) . . . . ?
N1T C1T C2T C3T 174.8(17) . . . . ?
N1T C1T C2T C3T' 178.1(17) . . . . ?
N1T C1T C2T' C1T' -35(3) . . . . ?
N1T C1T C2T' C2T -67(5) . . . . ?
N1T C1T C2T' C3T -167.2(19) . . . . ?
N1T C1T C2T' C3T' -155(2) . . . . ?
N1T C1T' C2T C1T 124(6) . . . . ?
N1T C1T' C2T C2T' 89(6) . . . . ?
N1T C1T' C2T C3T 147(3) . . . . ?
N1T C1T' C2T C3T' 157(3) . . . . ?
N1T C1T' C2T' C1T 104(5) . . . . ?
N1T C1T' C2T' C2T -112(6) . . . . ?
N1T C1T' C2T' C3T 161(3) . . . . ?
N1T C1T' C2T' C3T' -176(3) . . . . ?
N1T C5T C6T C7T 173.2(18) . . . . ?
N1T C5T' C6T' C7T' -180(3) . . . . ?
N1T C9T C10T C11T -176(2) . . . . ?
N1T C9T' C10T C4 -160(3) . . . . ?
N1T C13T C14T C15T -170(2) . . . . ?
C1T N1T C1T' C2T -117(6) . . . . ?
C1T N1T C1T' C2T' -87(5) . . . . ?
C1T N1T C5T C6T -60(2) . . . . ?
C1T N1T C9T C10T 179.1(16) . . . . ?
C1T N1T C13T C14T -65(2) . . . . ?
C1T C1T' C2T C2T' -35(7) . . . . ?
C1T C1T' C2T C3T 23(5) . . . . ?
C1T C1T' C2T C3T' 33(6) . . . . ?
C1T C1T' C2T' C2T 143(7) . . . . ?
C1T C1T' C2T' C3T 57(5) . . . . ?
C1T C1T' C2T' C3T' 80(5) . . . . ?
C1T C2T C2T' C1T' -16(3) . . . . ?
C1T C2T C2T' C3T 103(3) . . . . ?
C1T C2T C2T' C3T' 122(2) . . . . ?
C1T C2T C3T C2T' -70(4) . . . . ?
C1T C2T C3T C3T' 171(5) . . . . ?
C1T C2T C3T C4T -164(2) . . . . ?
C1T C2T C3T C4T' -123(3) . . . . ?
C1T C2T C3T' C2T' -62(4) . . . . ?
C1T C2T C3T' C3T -10(5) . . . . ?
C1T C2T C3T' C4T -141(3) . . . . ?
C1T C2T C3T' C4T' -96(3) . . . . ?
C1T C2T' C3T C2T 87(4) . . . . ?
C1T C2T' C3T C3T' 149(5) . . . . ?
C1T C2T' C3T C4T -180(2) . . . . ?
C1T C2T' C3T C4T' -143(3) . . . . ?
C1T C2T' C3T' C2T 85(4) . . . . ?
C1T C2T' C3T' C3T -36(6) . . . . ?
C1T C2T' C3T' C4T -159(3) . . . . ?
C1T C2T' C3T' C4T' -128(3) . . . . ?
C1T' N1T C1T C2T 32(4) . . . . ?
C1T' N1T C1T C2T' 52(4) . . . . ?
C1T' N1T C5T C6T -84(2) . . . . ?
C1T' N1T C9T C10T -173(2) . . . . ?
C1T' N1T C13T C14T -49(3) . . . . ?
C1T' C1T C2T C2T' 144(7) . . . . ?
C1T' C1T C2T C3T -160(5) . . . . ?
C1T' C1T C2T C3T' -156(4) . . . . ?
C1T' C1T C2T' C2T -32(6) . . . . ?
C1T' C1T C2T' C3T -132(4) . . . . ?
C1T' C1T C2T' C3T' -120(4) . . . . ?
C1T' C2T C2T' C1T 16(3) . . . . ?
C1T' C2T C2T' C3T 119(2) . . . . ?
C1T' C2T C2T' C3T' 138(2) . . . . ?
C1T' C2T C3T C2T' -80(5) . . . . ?
C1T' C2T C3T C3T' 160(5) . . . . ?
C1T' C2T C3T C4T -174(2) . . . . ?
C1T' C2T C3T C4T' -133(3) . . . . ?
C1T' C2T C3T' C2T' -78(5) . . . . ?
C1T' C2T C3T' C3T -25(6) . . . . ?
C1T' C2T C3T' C4T -156(3) . . . . ?
C1T' C2T C3T' C4T' -112(4) . . . . ?
C1T' C2T' C3T C2T 64(4) . . . . ?
C1T' C2T' C3T C3T' 126(5) . . . . ?
C1T' C2T' C3T C4T 157(2) . . . . ?
C1T' C2T' C3T C4T' -166(3) . . . . ?
C1T' C2T' C3T' C2T 53(4) . . . . ?
C1T' C2T' C3T' C3T -68(6) . . . . ?
C1T' C2T' C3T' C4T 169(3) . . . . ?
C1T' C2T' C3T' C4T' -160(3) . . . . ?
C2 C1 C3 N1T 174(2) . . . . ?
C2T C1T C1T' N1T -144(4) . . . . ?
C2T C1T C1T' C2T' -12(2) . . . . ?
C2T C1T C2T' C1T' 32(6) . . . . ?
C2T C1T C2T' C3T -100(5) . . . . ?
C2T C1T C2T' C3T' -88(5) . . . . ?
C2T C1T' C2T' C1T -143(7) . . . . ?
C2T C1T' C2T' C3T -87(5) . . . . ?
C2T C1T' C2T' C3T' -64(5) . . . . ?
C2T C2T' C3T C3T' 62(7) . . . . ?
C2T C2T' C3T C4T 93(5) . . . . ?
C2T C2T' C3T C4T' 130(5) . . . . ?
C2T C2T' C3T' C3T -120(7) . . . . ?
C2T C2T' C3T' C4T 117(5) . . . . ?
C2T C2T' C3T' C4T' 148(5) . . . . ?
C2T C3T C3T' C2T' 17.7(17) . . . . ?
C2T C3T C3T' C4T 131(6) . . . . ?
C2T C3T C3T' C4T' 108(3) . . . . ?
C2T C3T C4T C3T' -53(7) . . . . ?
C2T C3T C4T C4T' 92(4) . . . . ?
C2T C3T C4T' C3T' -81(5) . . . . ?
C2T C3T C4T' C4T -100(3) . . . . ?
C2T C3T' C4T C3T 104(8) . . . . ?
C2T C3T' C4T C4T' 71(5) . . . . ?
C2T C3T' C4T' C3T 71(4) . . . . ?
C2T C3T' C4T' C4T -132(4) . . . . ?
C2T' C1T C1T' N1T -131(3) . . . . ?
C2T' C1T C1T' C2T 12(2) . . . . ?
C2T' C1T C2T C1T' -144(7) . . . . ?
C2T' C1T C2T C3T 57(4) . . . . ?
C2T' C1T C2T C3T' 60(4) . . . . ?
C2T' C1T' C2T C1T 35(7) . . . . ?
C2T' C1T' C2T C3T 58(4) . . . . ?
C2T' C1T' C2T C3T' 68(5) . . . . ?
C2T' C2T C3T C3T' -119(7) . . . . ?
C2T' C2T C3T C4T -94(5) . . . . ?
C2T' C2T C3T C4T' -53(5) . . . . ?
C2T' C2T C3T' C3T 53(6) . . . . ?
C2T' C2T C3T' C4T -78(6) . . . . ?
C2T' C2T C3T' C4T' -34(5) . . . . ?
C2T' C3T C3T' C2T -17.7(17) . . . . ?
C2T' C3T C3T' C4T 113(5) . . . . ?
C2T' C3T C3T' C4T' 90(3) . . . . ?
C2T' C3T C4T C3T' -75(7) . . . . ?
C2T' C3T C4T C4T' 71(4) . . . . ?
C2T' C3T C4T' C3T' -97(5) . . . . ?
C2T' C3T C4T' C4T -116(3) . . . . ?
C2T' C3T' C4T C3T 81(7) . . . . ?
C2T' C3T' C4T C4T' 47(5) . . . . ?
C2T' C3T' C4T' C3T 61(4) . . . . ?
C2T' C3T' C4T' C4T -143(4) . . . . ?
C3 N1T C5T' C6T' 112(3) . . . . ?
C3 N1T C9T' C10T 71(4) . . . . ?
C3 C1 C2 C5 177(2) . . . . ?
C3T C2T C2T' C1T -103(3) . . . . ?
C3T C2T C2T' C1T' -119(2) . . . . ?
C3T C2T C2T' C3T' 18.5(16) . . . . ?
C3T C2T C3T' C2T' -53(6) . . . . ?
C3T C2T C3T' C4T -131(7) . . . . ?
C3T C2T C3T' C4T' -87(5) . . . . ?
C3T C2T' C3T' C2T 120(7) . . . . ?
C3T C2T' C3T' C4T -123(7) . . . . ?
C3T C2T' C3T' C4T' -92(5) . . . . ?
C3T C3T' C4T C4T' -33(8) . . . . ?
C3T C3T' C4T' C4T 156(6) . . . . ?
C3T C4T C4T' C3T' -9(2) . . . . ?
C3T' C2T C2T' C1T -122(2) . . . . ?
C3T' C2T C2T' C1T' -138(2) . . . . ?
C3T' C2T C2T' C3T -18.5(16) . . . . ?
C3T' C2T C3T C2T' 119(7) . . . . ?
C3T' C2T C3T C4T 25(4) . . . . ?
C3T' C2T C3T C4T' 66(4) . . . . ?
C3T' C2T' C3T C2T -62(7) . . . . ?
C3T' C2T' C3T C4T 31(4) . . . . ?
C3T' C2T' C3T C4T' 68(4) . . . . ?
C3T' C3T C4T C4T' 146(8) . . . . ?
C3T' C3T C4T' C4T -19(5) . . . . ?
C3T' C4T C4T' C3T 9(2) . . . . ?
C4T C3T C3T' C2T -131(6) . . . . ?
C4T C3T C3T' C2T' -113(5) . . . . ?
C4T C3T C3T' C4T' -23(5) . . . . ?
C4T C3T C4T' C3T' 19(5) . . . . ?
C4T C3T' C4T' C3T -156(6) . . . . ?
C4T' C3T C3T' C2T -108(3) . . . . ?
C4T' C3T C3T' C2T' -90(3) . . . . ?
C4T' C3T C3T' C4T 23(5) . . . . ?
C4T' C3T C4T C3T' -146(8) . . . . ?
C4T' C3T' C4T C3T 33(8) . . . . ?
C5T N1T C1T C1T' -97(4) . . . . ?
C5T N1T C1T C2T -64.5(19) . . . . ?
C5T N1T C1T C2T' -45(2) . . . . ?
C5T N1T C1T' C1T 92(4) . . . . ?
C5T N1T C1T' C2T -25(4) . . . . ?
C5T N1T C1T' C2T' 5(3) . . . . ?
C5T N1T C9T C10T -61(2) . . . . ?
C5T N1T C13T C14T 175.5(18) . . . . ?
C5T C6T C7T C8T -172(2) . . . . ?
C5T' N1T C3 C1 63(3) . . . . ?
C5T' N1T C9T' C10T -65(4) . . . . ?
C5T' C6T' C7T' C8T' -176(3) . . . . ?
C6 C4 C10T C9T' -169(4) . . . . ?
C9T N1T C1T C1T' 22(5) . . . . ?
C9T N1T C1T C2T 54(2) . . . . ?
C9T N1T C1T C2T' 74(2) . . . . ?
C9T N1T C1T' C1T -159(4) . . . . ?
C9T N1T C1T' C2T 84(4) . . . . ?
C9T N1T C1T' C2T' 114(3) . . . . ?
C9T N1T C5T C6T -179.9(17) . . . . ?
C9T N1T C13T C14T 54(2) . . . . ?
C9T C10T C11T C12T -175(3) . . . . ?
C9T' N1T C3 C1 -70(3) . . . . ?
C9T' N1T C5T' C6T' -119(3) . . . . ?
C13T N1T C1T C1T' 142(4) . . . . ?
C13T N1T C1T C2T 174.7(16) . . . . ?
C13T N1T C1T C2T' -165.7(18) . . . . ?
C13T N1T C1T' C1T -44(5) . . . . ?
C13T N1T C1T' C2T -161(3) . . . . ?
C13T N1T C1T' C2T' -131(3) . . . . ?
C13T N1T C5T C6T 57(2) . . . . ?
C13T N1T C9T C10T 62(2) . . . . ?
C13T C14T C15T C16T 180(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT420_4_F                 
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PROBLEM: D-H Without Acceptor       O1X      --H1XB     .     Please Check 
RESPONSE: This water hydrogen is correctly pointed to O1C.
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# end Validation Reply Form
