# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FM102
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw40
_database_code_depnum_ccdc_archive 'CCDC 1529792'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 Gd O11 S'
_chemical_formula_sum            'C32 H35 Gd O11 S'
_chemical_formula_weight         784.91
_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'
Gd Gd -0.1653 3.9035 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5136(12)
_cell_length_b                   22.5139(13)
_cell_length_c                   8.3615(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.739(4)
_cell_angle_gamma                90
_cell_volume                     3258.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6643
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_min         1.484
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       "φ and ω scans'_diffrn_reflns_limit_h_max"
_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                4974
_reflns_number_total             6643
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+50.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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. Others
 Fixed Sof: C34A(0.5) H34A(0.5) H34B(0.5) H34C(0.5) S1A(0.5) C34B(0.5)
 H34D(0.5) H34E(0.5) H34F(0.5) S1B(0.5) H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5)
 H33E(0.5) H33F(0.5)
3.a Rotating group:
 O11(H11A,H11B)
3.b Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C33(H33D,H33E,H33F)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C34A(H34A,H34B,
 H34C), C34B(H34D,H34E,H34F)
;
_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
Gd1 Gd 0.55570(3) 0.55909(2) 0.67227(6) 0.03180(15) Uani 1 1 d . . . . .
O2 O 0.4515(4) 0.5418(3) 0.4166(8) 0.0374(17) Uani 1 1 d . . . . .
O1 O 0.4669(4) 0.6304(3) 0.5228(9) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.3259(5) 0.7919(3) 0.2849(11) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.6425(5) 0.6368(3) 0.5774(11) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.6304(5) 0.5526(4) 0.4502(8) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.7952(6) 0.7813(4) 0.3506(13) 0.079(3) Uani 1 1 d . . . . .
O7 O 0.5963(4) 0.5101(3) 0.9426(8) 0.0407(17) Uani 1 1 d . . . . .
O8 O 0.6870(4) 0.5376(4) 0.8027(8) 0.0464(19) Uani 1 1 d . . . . .
O9 O 0.8036(5) 0.4714(4) 1.3835(9) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.4385(4) 0.5271(3) 0.7632(8) 0.0360(16) Uani 1 1 d . . . . .
H11A H 0.4464 0.5121 0.8676 0.054 Uiso 1 1 d GR . . . .
H11B H 0.4142 0.4973 0.6986 0.054 Uiso 1 1 d GR . . . .
O10 O 0.5476(6) 0.6333(4) 0.8642(11) 0.074(3) Uani 1 1 d . . . . .
C1 C 0.4301(6) 0.5961(4) 0.4202(10) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.3631(6) 0.6173(5) 0.3074(12) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.3371 0.5911 0.2318 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3392(6) 0.6721(4) 0.3112(13) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.3672 0.6967 0.3881 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2731(6) 0.6996(4) 0.2076(12) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.2670(6) 0.7611(5) 0.1973(13) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.2050(7) 0.7880(6) 0.1006(16) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.2019 0.8292 0.0940 0.069 Uiso 1 1 calc R . . . .
C7 C 0.1487(7) 0.7537(6) 0.0155(17) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.1066 0.7719 -0.0467 0.075 Uiso 1 1 calc R . . . .
C8 C 0.1530(7) 0.6929(6) 0.0199(16) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.1150 0.6699 -0.0409 0.070 Uiso 1 1 calc R . . . .
C9 C 0.2153(7) 0.6660(6) 0.1171(15) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.2183 0.6248 0.1214 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3233(9) 0.8549(5) 0.2831(19) 0.073(4) Uani 1 1 d . . . . .
H10A H 0.3224 0.8689 0.1743 0.110 Uiso 1 1 calc GR . . . .
H10B H 0.3681 0.8703 0.3506 0.110 Uiso 1 1 calc GR . . . .
H10C H 0.2776 0.8681 0.3230 0.110 Uiso 1 1 calc GR . . . .
C11 C 0.6638(7) 0.6015(6) 0.4791(14) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.7301(7) 0.6167(6) 0.3915(13) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.7457 0.5883 0.3224 0.063 Uiso 1 1 calc R . . . .
C13 C 0.7660(7) 0.6659(5) 0.4060(14) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.7478 0.6943 0.4713 0.060 Uiso 1 1 calc R . . . .
C14 C 0.8332(7) 0.6824(6) 0.3306(14) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.8493(8) 0.7420(6) 0.3101(14) 0.057(3) Uani 1 1 d . . . . .
C16 C 0.9145(10) 0.7595(8) 0.2478(19) 0.083(5) Uani 1 1 d . . . . .
H16 H 0.9253 0.7995 0.2354 0.100 Uiso 1 1 calc R . . . .
C17 C 0.9620(9) 0.7173(10) 0.2054(17) 0.081(5) Uani 1 1 d . . . . .
H17 H 1.0057 0.7291 0.1631 0.098 Uiso 1 1 calc R . . . .
C18 C 0.9491(8) 0.6584(9) 0.2214(16) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.9831 0.6304 0.1906 0.090 Uiso 1 1 calc R . . . .
C19 C 0.8840(8) 0.6410(7) 0.2850(16) 0.062(4) Uani 1 1 d . . . . .
H19 H 0.8743 0.6008 0.2971 0.075 Uiso 1 1 calc R . . . .
C20 C 0.8093(10) 0.8434(6) 0.348(2) 0.088(5) Uani 1 1 d . . . . .
H20A H 0.8120 0.8558 0.2389 0.132 Uiso 1 1 calc GR . . . .
H20B H 0.8573 0.8523 0.4154 0.132 Uiso 1 1 calc GR . . . .
H20C H 0.7681 0.8642 0.3874 0.132 Uiso 1 1 calc GR . . . .
C21 C 0.6678(6) 0.5160(4) 0.9318(12) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.7266(5) 0.4965(4) 1.0656(11) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.7120 0.4873 1.1651 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8001(6) 0.4920(5) 1.0467(13) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.8111 0.5054 0.9475 0.048 Uiso 1 1 calc R . . . .
C24 C 0.8678(6) 0.4690(5) 1.1578(13) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.8679(6) 0.4577(5) 1.3238(13) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.9337(7) 0.4340(6) 1.4150(16) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.9345 0.4264 1.5245 0.073 Uiso 1 1 calc R . . . .
C27 C 0.9972(8) 0.4217(6) 1.3444(18) 0.069(4) Uani 1 1 d . . . . .
H27 H 1.0405 0.4053 1.4072 0.082 Uiso 1 1 calc R . . . .
C28 C 0.9993(8) 0.4328(7) 1.1840(18) 0.072(4) Uani 1 1 d . . . . .
H28 H 1.0435 0.4246 1.1385 0.087 Uiso 1 1 calc R . . . .
C29 C 0.9340(7) 0.4563(6) 1.0912(17) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.9345 0.4639 0.9820 0.071 Uiso 1 1 calc R . . . .
C30 C 0.8037(9) 0.4683(7) 1.5552(15) 0.076(4) Uani 1 1 d . . . . .
H30A H 0.7545 0.4811 1.5797 0.115 Uiso 1 1 calc GR . . . .
H30B H 0.8436 0.4936 1.6095 0.115 Uiso 1 1 calc GR . . . .
H30C H 0.8131 0.4281 1.5912 0.115 Uiso 1 1 calc GR . . . .
C34A C 0.4902(16) 0.7178(15) 1.038(5) 0.118(17) Uani 0.5 1 d . . P A 1
H34A H 0.4384 0.7046 1.0010 0.177 Uiso 0.5 1 calc GR . P A 1
H34B H 0.4910 0.7603 1.0452 0.177 Uiso 0.5 1 calc GR . P A 1
H34C H 0.5080 0.7011 1.1427 0.177 Uiso 0.5 1 calc GR . P A 1
S1A S 0.5476(6) 0.6958(3) 0.9085(7) 0.072(2) Uani 0.5 1 d . . P A 1
C34B C 0.514(2) 0.6504(18) 1.121(4) 0.118(16) Uani 0.5 1 d . . P A 2
H34D H 0.4797 0.6833 1.0933 0.176 Uiso 0.5 1 calc GR . P A 2
H34E H 0.5341 0.6519 1.2342 0.176 Uiso 0.5 1 calc GR . P A 2
H34F H 0.4865 0.6139 1.0967 0.176 Uiso 0.5 1 calc GR . P A 2
S1B S 0.5905(5) 0.6545(4) 1.0086(10) 0.081(2) Uani 0.5 1 d . . P A 2
C33 C 0.6277(16) 0.7173(12) 1.013(3) 0.199(15) Uani 1 1 d . . . . .
H33A H 0.6243 0.7587 1.0388 0.298 Uiso 0.5 1 calc R . P A 1
H33B H 0.6375 0.6947 1.1116 0.298 Uiso 0.5 1 calc R . P A 1
H33C H 0.6691 0.7113 0.9518 0.298 Uiso 0.5 1 calc R . P A 1
H33D H 0.6548 0.7250 1.1199 0.298 Uiso 0.5 1 calc R . P A 2
H33E H 0.6633 0.7191 0.9366 0.298 Uiso 0.5 1 calc R . P A 2
H33F H 0.5881 0.7466 0.9861 0.298 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.388(6) 3_666 ?
Gd1 O2 2.621(7) . ?
Gd1 O1 2.442(7) . ?
Gd1 O4 2.523(7) . ?
Gd1 O5 2.432(7) . ?
Gd1 O7 2.518(7) . ?
Gd1 O8 2.439(7) . ?
Gd1 O11 2.405(7) . ?
Gd1 O10 2.337(8) . ?
Gd1 C1 2.927(9) . ?
Gd1 C11 2.834(13) . ?
Gd1 C21 2.866(10) . ?
O2 Gd1 2.388(6) 3_666 ?
O2 C1 1.280(11) . ?
O1 C1 1.256(11) . ?
O3 C5 1.360(13) . ?
O3 C10 1.420(13) . ?
O4 C11 1.241(14) . ?
O5 C11 1.251(14) . ?
O6 C15 1.376(17) . ?
O6 C20 1.421(16) . ?
O7 C21 1.277(11) . ?
O8 C21 1.275(11) . ?
O9 C25 1.335(13) . ?
O9 C30 1.437(14) . ?
O11 H11A 0.9268 . ?
O11 H11B 0.9241 . ?
O10 S1A 1.455(10) . ?
O10 S1B 1.405(11) . ?
C1 C2 1.470(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.305(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.472(14) . ?
C4 C5 1.391(14) . ?
C4 C9 1.391(16) . ?
C5 C6 1.391(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(16) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.503(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.271(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.464(15) . ?
C14 C15 1.388(17) . ?
C14 C19 1.382(18) . ?
C15 C16 1.38(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.36(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(18) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.467(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.325(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.484(14) . ?
C24 C25 1.411(15) . ?
C24 C29 1.390(16) . ?
C25 C26 1.389(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(17) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34A S1A 1.66(3) . ?
S1A C33 1.61(2) . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C34B S1B 1.75(3) . ?
S1B C33 1.56(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 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 Gd1 O2 66.9(2) 3_666 . ?
O2 Gd1 O1 117.8(2) 3_666 . ?
O2 Gd1 O4 124.6(3) 3_666 . ?
O2 Gd1 O5 73.4(3) 3_666 . ?
O2 Gd1 O7 81.8(2) 3_666 . ?
O2 Gd1 O8 87.3(3) 3_666 . ?
O2 Gd1 O11 78.8(2) 3_666 . ?
O2 Gd1 C1 92.8(3) 3_666 . ?
O2 Gd1 C1 25.9(2) . . ?
O2 Gd1 C11 91.6(3) . . ?
O2 Gd1 C11 98.7(3) 3_666 . ?
O2 Gd1 C21 151.6(2) . . ?
O2 Gd1 C21 84.9(3) 3_666 . ?
O1 Gd1 O2 50.9(2) . . ?
O1 Gd1 O4 75.6(3) . . ?
O1 Gd1 O7 144.9(3) . . ?
O1 Gd1 C1 25.0(2) . . ?
O1 Gd1 C11 85.2(3) . . ?
O1 Gd1 C21 156.9(3) . . ?
O4 Gd1 O2 103.0(2) . . ?
O4 Gd1 C1 89.9(3) . . ?
O4 Gd1 C11 26.0(3) . . ?
O4 Gd1 C21 95.5(3) . . ?
O5 Gd1 O2 75.9(2) . . ?
O5 Gd1 O1 91.3(3) . . ?
O5 Gd1 O4 51.8(3) . . ?
O5 Gd1 O7 123.2(3) . . ?
O5 Gd1 O8 75.5(3) . . ?
O5 Gd1 C1 84.3(3) . . ?
O5 Gd1 C11 26.1(3) . . ?
O5 Gd1 C21 99.9(3) . . ?
O7 Gd1 O2 137.2(2) . . ?
O7 Gd1 O4 119.0(3) . . ?
O7 Gd1 C1 148.2(2) . . ?
O7 Gd1 C11 122.5(3) . . ?
O7 Gd1 C21 26.4(2) . . ?
O8 Gd1 O2 145.9(2) . . ?
O8 Gd1 O1 147.4(3) . . ?
O8 Gd1 O4 72.9(3) . . ?
O8 Gd1 O7 52.7(2) . . ?
O8 Gd1 C1 158.9(2) . . ?
O8 Gd1 C11 69.8(3) . . ?
O8 Gd1 C21 26.3(2) . . ?
O11 Gd1 O2 72.0(2) . . ?
O11 Gd1 O1 81.4(2) . . ?
O11 Gd1 O4 153.0(3) . . ?
O11 Gd1 O5 143.8(2) . . ?
O11 Gd1 O7 73.9(2) . . ?
O11 Gd1 O8 126.3(2) . . ?
O11 Gd1 C1 74.3(2) . . ?
O11 Gd1 C11 163.2(3) . . ?
O11 Gd1 C21 100.3(3) . . ?
O10 Gd1 O2 152.7(3) . 3_666 ?
O10 Gd1 O2 124.0(3) . . ?
O10 Gd1 O1 77.4(3) . . ?
O10 Gd1 O4 79.8(3) . . ?
O10 Gd1 O5 131.5(3) . . ?
O10 Gd1 O7 74.6(3) . . ?
O10 Gd1 O8 89.2(3) . . ?
O10 Gd1 O11 81.6(3) . . ?
O10 Gd1 C1 100.0(3) . . ?
O10 Gd1 C11 105.4(4) . . ?
O10 Gd1 C21 80.1(3) . . ?
C11 Gd1 C1 89.3(3) . . ?
C11 Gd1 C21 96.0(3) . . ?
C21 Gd1 C1 174.4(3) . . ?
Gd1 O2 Gd1 113.1(2) 3_666 . ?
C1 O2 Gd1 90.5(6) . . ?
C1 O2 Gd1 156.1(7) . 3_666 ?
C1 O1 Gd1 99.6(6) . . ?
C5 O3 C10 118.9(10) . . ?
C11 O4 Gd1 91.2(7) . . ?
C11 O5 Gd1 95.2(7) . . ?
C15 O6 C20 120.1(12) . . ?
C21 O7 Gd1 92.1(6) . . ?
C21 O8 Gd1 95.9(6) . . ?
C25 O9 C30 119.2(9) . . ?
Gd1 O11 H11A 113.3 . . ?
Gd1 O11 H11B 111.9 . . ?
H11A O11 H11B 105.9 . . ?
S1A O10 Gd1 150.3(7) . . ?
S1B O10 Gd1 138.8(7) . . ?
O2 C1 Gd1 63.6(5) . . ?
O2 C1 C2 120.2(9) . . ?
O1 C1 Gd1 55.4(5) . . ?
O1 C1 O2 118.7(9) . . ?
O1 C1 C2 121.1(9) . . ?
C2 C1 Gd1 174.0(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(10) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 116.3 . . ?
C2 C3 C4 127.5(10) . . ?
C4 C3 H3 116.3 . . ?
C5 C4 C3 120.0(10) . . ?
C9 C4 C3 122.3(10) . . ?
C9 C4 C5 117.7(10) . . ?
O3 C5 C4 115.4(10) . . ?
O3 C5 C6 123.5(10) . . ?
C4 C5 C6 121.1(11) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(11) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(11) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(12) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C8 121.4(12) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 Gd1 62.8(6) . . ?
O4 C11 O5 120.7(12) . . ?
O4 C11 C12 120.6(11) . . ?
O5 C11 Gd1 58.7(6) . . ?
O5 C11 C12 118.6(11) . . ?
C12 C11 Gd1 170.6(8) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.1(12) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 116.6 . . ?
C12 C13 C14 126.8(13) . . ?
C14 C13 H13 116.6 . . ?
C15 C14 C13 119.4(13) . . ?
C19 C14 C13 122.7(12) . . ?
C19 C14 C15 117.8(12) . . ?
O6 C15 C14 115.5(11) . . ?
O6 C15 C16 123.3(13) . . ?
C16 C15 C14 121.2(15) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(15) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C18 123.2(15) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(15) . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 121.2(14) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 Gd1 61.4(5) . . ?
O7 C21 C22 119.8(9) . . ?
O8 C21 Gd1 57.9(5) . . ?
O8 C21 O7 119.2(9) . . ?
O8 C21 C22 121.0(9) . . ?
C22 C21 Gd1 177.5(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 114.7 . . ?
C22 C23 C24 130.6(10) . . ?
C24 C23 H23 114.7 . . ?
C25 C24 C23 124.0(10) . . ?
C29 C24 C23 117.2(10) . . ?
C29 C24 C25 118.8(10) . . ?
O9 C25 C24 116.8(9) . . ?
O9 C25 C26 124.1(11) . . ?
C26 C25 C24 119.0(11) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(12) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(13) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(13) . . ?
C29 C28 H28 120.8 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(13) . . ?
C28 C29 H29 119.3 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
S1A C34A H34A 109.5 . . ?
S1A C34A H34B 109.5 . . ?
S1A C34A H34C 109.5 . . ?
O10 S1A C34A 118.5(15) . . ?
O10 S1A C33 113.2(13) . . ?
C33 S1A C34A 96.9(14) . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
S1B C34B H34D 109.5 . . ?
S1B C34B H34E 109.5 . . ?
S1B C34B H34F 109.5 . . ?
O10 S1B C34B 95.2(15) . . ?
O10 S1B C33 119.8(13) . . ?
C33 S1B C34B 112.7(17) . . ?
S1A C33 H33A 109.5 . . ?
S1A C33 H33B 109.5 . . ?
S1A C33 H33C 109.5 . . ?
S1B C33 H33D 109.5 . . ?
S1B C33 H33E 109.5 . . ?
S1B C33 H33F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 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
Gd1 O2 C1 Gd1 171.1(16) 3_666 . . . ?
Gd1 O2 C1 O1 175.7(11) 3_666 . . . ?
Gd1 O2 C1 O1 4.6(9) . . . . ?
Gd1 O2 C1 C2 -174.6(8) . . . . ?
Gd1 O2 C1 C2 -4(2) 3_666 . . . ?
Gd1 O1 C1 O2 -5.0(10) . . . . ?
Gd1 O1 C1 C2 174.2(7) . . . . ?
Gd1 O4 C11 O5 10.3(11) . . . . ?
Gd1 O4 C11 C12 -170.0(10) . . . . ?
Gd1 O5 C11 O4 -10.7(12) . . . . ?
Gd1 O5 C11 C12 169.6(9) . . . . ?
Gd1 O7 C21 O8 -3.9(10) . . . . ?
Gd1 O7 C21 C22 177.5(8) . . . . ?
Gd1 O8 C21 O7 4.1(10) . . . . ?
Gd1 O8 C21 C22 -177.4(8) . . . . ?
Gd1 O10 S1A C34A 144.1(18) . . . . ?
Gd1 O10 S1A C33 -103.5(15) . . . . ?
Gd1 O10 S1B C34B -127.0(17) . . . . ?
Gd1 O10 S1B C33 113.1(16) . . . . ?
O2 C1 C2 C3 178.5(10) . . . . ?
O1 C1 C2 C3 -0.7(15) . . . . ?
O3 C5 C6 C7 179.4(11) . . . . ?
O4 C11 C12 C13 -2.8(19) . . . . ?
O5 C11 C12 C13 176.9(12) . . . . ?
O6 C15 C16 C17 -177.0(13) . . . . ?
O7 C21 C22 C23 167.6(10) . . . . ?
O8 C21 C22 C23 -10.9(15) . . . . ?
O9 C25 C26 C27 -179.4(12) . . . . ?
C1 C2 C3 C4 -179.5(10) . . . . ?
C2 C3 C4 C5 -163.2(11) . . . . ?
C2 C3 C4 C9 16.5(18) . . . . ?
C3 C4 C5 O3 1.3(15) . . . . ?
C3 C4 C5 C6 -179.8(10) . . . . ?
C3 C4 C9 C8 179.8(11) . . . . ?
C4 C5 C6 C7 0.6(18) . . . . ?
C5 C4 C9 C8 -0.4(17) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 -0.6(19) . . . . ?
C9 C4 C5 O3 -178.5(10) . . . . ?
C9 C4 C5 C6 0.4(16) . . . . ?
C10 O3 C5 C4 -178.9(11) . . . . ?
C10 O3 C5 C6 2.2(17) . . . . ?
C11 C12 C13 C14 176.8(11) . . . . ?
C12 C13 C14 C15 157.5(13) . . . . ?
C12 C13 C14 C19 -26(2) . . . . ?
C13 C14 C15 O6 -5.8(16) . . . . ?
C13 C14 C15 C16 176.4(12) . . . . ?
C13 C14 C19 C18 -176.7(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C14 C19 C18 0.2(19) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
C19 C14 C15 O6 177.2(11) . . . . ?
C19 C14 C15 C16 -0.7(18) . . . . ?
C20 O6 C15 C14 174.4(12) . . . . ?
C20 O6 C15 C16 -8(2) . . . . ?
C21 C22 C23 C24 -174.4(10) . . . . ?
C22 C23 C24 C25 -13.3(19) . . . . ?
C22 C23 C24 C29 164.8(12) . . . . ?
C23 C24 C25 O9 -3.1(16) . . . . ?
C23 C24 C25 C26 177.5(11) . . . . ?
C23 C24 C29 C28 -177.8(12) . . . . ?
C24 C25 C26 C27 -0.1(19) . . . . ?
C25 C24 C29 C28 0.4(19) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C24 0(2) . . . . ?
C29 C24 C25 O9 178.9(10) . . . . ?
C29 C24 C25 C26 -0.5(17) . . . . ?
C30 O9 C25 C24 -171.9(11) . . . . ?
C30 O9 C25 C26 7.5(17) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'



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

data_FM101
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw73
_database_code_depnum_ccdc_archive 'CCDC 1529795'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 Ce O10 S'
_chemical_formula_sum            'C32 H33 Ce O10 S'
_chemical_formula_weight         749.76
_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'
Ce Ce -0.2486 2.6331 '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                   7.78230(10)
_cell_length_b                   13.4228(2)
_cell_length_c                   16.1399(3)
_cell_angle_alpha                83.5470(10)
_cell_angle_beta                 81.1170(10)
_cell_angle_gamma                88.2170(10)
_cell_volume                     1655.04(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26077
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6010
_reflns_number_total             6665
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.1409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.25409(2) 0.44999(2) 0.47580(2) 0.02188(6) Uani 1 1 d . . . . .
S1 S 0.42016(15) 0.21628(7) 0.56895(6) 0.0592(3) Uani 1 1 d . . . . .
O1 O 0.4409(3) 0.44072(16) 0.33231(11) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.4307(2) 0.47559(16) 0.58642(11) 0.0325(4) Uani 1 1 d . . . . .
O5 O 0.0640(3) 0.56111(15) 0.56478(12) 0.0334(4) Uani 1 1 d . . . . .
O6 O -0.2258(4) -0.08101(19) 0.22246(19) 0.0660(8) Uani 1 1 d . . . . .
O4 O 0.1266(3) 0.32151(16) 0.39913(14) 0.0404(5) Uani 1 1 d . . . . .
O3 O 0.7383(3) 0.5431(2) -0.11078(13) 0.0565(7) Uani 1 1 d . . . . .
O8 O 0.1913(3) 0.60338(17) 0.38686(14) 0.0460(6) Uani 1 1 d . . . . .
O7 O 0.0827(3) 0.33902(15) 0.59043(12) 0.0367(5) Uani 1 1 d . . . . .
O9 O 0.2140(4) 1.0109(2) 0.01893(18) 0.0739(8) Uani 1 1 d . . . . .
O10 O 0.4420(3) 0.29781(16) 0.49527(14) 0.0444(5) Uani 1 1 d . . . . .
C1 C 0.5566(3) 0.4988(2) 0.34084(15) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.6796(4) 0.5416(2) 0.26707(16) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.7665 0.5842 0.2747 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6668(4) 0.5196(2) 0.18993(17) 0.0323(6) Uani 1 1 d . . . . .
H3 H 0.5837 0.4724 0.1868 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7172(4) 0.5340(2) 0.03548(17) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.6269 0.4893 0.0387 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8008(4) 0.5738(2) -0.04306(17) 0.0363(7) Uani 1 1 d . . . . .
C7 C 0.9355(4) 0.6396(2) -0.04858(18) 0.0390(7) Uani 1 1 d . . . . .
H7 H 0.9920 0.6667 -0.1009 0.047 Uiso 1 1 calc R . . . .
C8 C 0.9857(4) 0.6650(2) 0.02511(19) 0.0423(7) Uani 1 1 d . . . . .
H8 H 1.0766 0.7094 0.0216 0.051 Uiso 1 1 calc R . . . .
C9 C 0.9042(4) 0.6260(2) 0.10302(18) 0.0364(7) Uani 1 1 d . . . . .
H9 H 0.9407 0.6434 0.1516 0.044 Uiso 1 1 calc R . . . .
C20 C -0.3252(6) -0.1452(3) 0.1835(3) 0.0704(12) Uani 1 1 d . . . . .
H20A H -0.3692 -0.1075 0.1370 0.106 Uiso 1 1 calc GR . . . .
H20B H -0.4207 -0.1720 0.2240 0.106 Uiso 1 1 calc GR . . . .
H20C H -0.2524 -0.1992 0.1635 0.106 Uiso 1 1 calc GR . . . .
C4 C 0.7665(4) 0.5601(2) 0.10915(16) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.8211(6) 0.5810(4) -0.1931(2) 0.0677(12) Uani 1 1 d . . . . .
H10A H 0.7669 0.5535 -0.2348 0.101 Uiso 1 1 calc GR . . . .
H10B H 0.9420 0.5622 -0.1997 0.101 Uiso 1 1 calc GR . . . .
H10C H 0.8100 0.6528 -0.2000 0.101 Uiso 1 1 calc GR . . . .
C11 C -0.0242(4) 0.3566(2) 0.40413(16) 0.0281(6) Uani 1 1 d . . . . .
C12 C -0.1626(4) 0.3028(2) 0.37371(18) 0.0339(6) Uani 1 1 d . . . . .
H12 H -0.2763 0.3275 0.3817 0.041 Uiso 1 1 calc R . . . .
C13 C -0.1277(4) 0.2209(2) 0.33569(19) 0.0384(7) Uani 1 1 d . . . . .
H13 H -0.0120 0.1997 0.3281 0.046 Uiso 1 1 calc R . . . .
C14 C -0.2511(4) 0.1594(2) 0.30400(19) 0.0383(7) Uani 1 1 d . . . . .
C15 C -0.1928(4) 0.0691(2) 0.2763(2) 0.0430(7) Uani 1 1 d . . . . .
H15 H -0.0773 0.0499 0.2775 0.052 Uiso 1 1 calc R . . . .
C16 C -0.3020(5) 0.0058(2) 0.2465(2) 0.0422(7) Uani 1 1 d . . . . .
C17 C -0.4730(5) 0.0336(3) 0.2444(2) 0.0473(8) Uani 1 1 d . . . . .
H17 H -0.5478 -0.0080 0.2250 0.057 Uiso 1 1 calc R . . . .
C18 C -0.5320(5) 0.1246(3) 0.2719(3) 0.0573(10) Uani 1 1 d . . . . .
H18 H -0.6477 0.1434 0.2706 0.069 Uiso 1 1 calc R . . . .
C19 C -0.4240(5) 0.1882(3) 0.3010(2) 0.0533(9) Uani 1 1 d . . . . .
H19 H -0.4661 0.2493 0.3184 0.064 Uiso 1 1 calc R . . . .
C21 C 0.0679(4) 0.6589(2) 0.36774(17) 0.0297(6) Uani 1 1 d . . . . .
C22 C 0.1004(4) 0.7280(2) 0.28774(18) 0.0341(6) Uani 1 1 d . . . . .
H22 H 0.0244 0.7817 0.2791 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2345(4) 0.7144(2) 0.22915(18) 0.0341(6) Uani 1 1 d . . . . .
H23 H 0.3096 0.6618 0.2424 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2811(4) 0.7708(2) 0.14615(18) 0.0352(7) Uani 1 1 d . . . . .
C25 C 0.2145(4) 0.8669(2) 0.12537(19) 0.0391(7) Uani 1 1 d . . . . .
H25 H 0.1355 0.8973 0.1645 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2679(5) 0.9165(3) 0.0454(2) 0.0482(8) Uani 1 1 d . . . . .
C27 C 0.3822(5) 0.8702(3) -0.0131(2) 0.0604(10) Uani 1 1 d . . . . .
H27 H 0.4161 0.9034 -0.0666 0.072 Uiso 1 1 calc R . . . .
C28 C 0.4457(5) 0.7764(3) 0.0068(2) 0.0611(10) Uani 1 1 d . . . . .
H28 H 0.5214 0.7456 -0.0333 0.073 Uiso 1 1 calc R . . . .
C29 C 0.3977(4) 0.7266(3) 0.0869(2) 0.0466(8) Uani 1 1 d . . . . .
H29 H 0.4440 0.6633 0.1008 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1092(7) 1.0656(3) 0.0782(3) 0.0845(15) Uani 1 1 d . . . . .
H30A H 0.0854 1.1313 0.0520 0.127 Uiso 1 1 calc GR . . . .
H30B H 0.1694 1.0714 0.1251 0.127 Uiso 1 1 calc GR . . . .
H30C H 0.0017 1.0313 0.0979 0.127 Uiso 1 1 calc GR . . . .
C31 C 0.2901(8) 0.1269(3) 0.5362(4) 0.0920(16) Uani 1 1 d . . . . .
H31A H 0.1741 0.1533 0.5361 0.138 Uiso 1 1 calc GR . . . .
H31B H 0.2873 0.0665 0.5743 0.138 Uiso 1 1 calc GR . . . .
H31C H 0.3384 0.1124 0.4803 0.138 Uiso 1 1 calc GR . . . .
C32 C 0.6240(7) 0.1517(4) 0.5592(4) 0.0950(17) Uani 1 1 d . . . . .
H32A H 0.6540 0.1338 0.5028 0.143 Uiso 1 1 calc GR . . . .
H32B H 0.6162 0.0921 0.5984 0.143 Uiso 1 1 calc GR . . . .
H32C H 0.7118 0.1944 0.5711 0.143 Uiso 1 1 calc GR . . . .


_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
Ce1 Ce1 4.1236(3) 2_566 ?
Ce1 O1 2.5508(19) . ?
Ce1 O2 2.4737(17) . ?
Ce1 O2 2.6817(19) 2_666 ?
Ce1 O5 2.483(2) . ?
Ce1 O5 2.6691(19) 2_566 ?
Ce1 O4 2.5406(19) . ?
Ce1 O8 2.455(2) . ?
Ce1 O7 2.4826(19) . ?
Ce1 O10 2.494(2) . ?
Ce1 C1 2.985(3) . ?
Ce1 C11 2.978(3) . ?
S1 O10 1.516(2) . ?
S1 C31 1.768(5) . ?
S1 C32 1.778(5) . ?
O1 C1 1.242(3) . ?
O2 Ce1 2.6817(19) 2_666 ?
O2 C1 1.279(3) 2_666 ?
O5 Ce1 2.6690(19) 2_566 ?
O5 C11 1.273(3) 2_566 ?
O6 C20 1.432(4) . ?
O6 C16 1.359(4) . ?
O4 C11 1.245(3) . ?
O3 C6 1.371(4) . ?
O3 C10 1.429(4) . ?
O8 C21 1.252(3) . ?
O7 C21 1.260(3) 2_566 ?
O9 C26 1.366(4) . ?
O9 C30 1.415(6) . ?
C1 O2 1.279(3) 2_666 ?
C1 C2 1.481(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.331(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.467(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C5 C4 1.388(4) . ?
C6 C7 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C4 1.395(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O5 1.273(3) 2_566 ?
C11 C12 1.488(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.319(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.470(4) . ?
C14 C15 1.379(4) . ?
C14 C19 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9300 . ?
C21 O7 1.260(3) 2_566 ?
C21 C22 1.495(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.319(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.462(4) . ?
C24 C25 1.399(4) . ?
C24 C29 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 C27 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 Ce1 Ce1 127.62(5) . 2_566 ?
O1 Ce1 O2 49.36(6) . 2_666 ?
O1 Ce1 O5 100.79(6) . 2_566 ?
O1 Ce1 C1 24.36(7) . . ?
O1 Ce1 C11 86.27(7) . . ?
O2 Ce1 Ce1 138.80(5) 2_666 2_566 ?
O2 Ce1 Ce1 114.24(5) . 2_566 ?
O2 Ce1 O1 112.11(6) . . ?
O2 Ce1 O2 66.78(7) . 2_666 ?
O2 Ce1 O5 146.91(6) . 2_566 ?
O2 Ce1 O5 77.36(6) . . ?
O2 Ce1 O4 145.50(7) . . ?
O2 Ce1 O7 83.67(6) . . ?
O2 Ce1 O10 72.36(7) . . ?
O2 Ce1 C1 25.37(6) 2_666 . ?
O2 Ce1 C1 91.10(6) . . ?
O2 Ce1 C11 155.21(7) . . ?
O2 Ce1 C11 135.11(6) 2_666 . ?
O5 Ce1 Ce1 38.41(4) . 2_566 ?
O5 Ce1 Ce1 35.31(4) 2_566 2_566 ?
O5 Ce1 O1 144.35(7) . . ?
O5 Ce1 O2 114.37(6) . 2_666 ?
O5 Ce1 O2 141.14(6) 2_566 2_666 ?
O5 Ce1 O5 73.72(6) . 2_566 ?
O5 Ce1 O4 121.24(6) . . ?
O5 Ce1 O10 138.27(7) . . ?
O5 Ce1 C1 119.95(6) 2_566 . ?
O5 Ce1 C1 130.32(7) . . ?
O5 Ce1 C11 97.63(7) . . ?
O5 Ce1 C11 25.32(7) 2_566 . ?
O4 Ce1 Ce1 83.92(5) . 2_566 ?
O4 Ce1 O1 71.03(7) . . ?
O4 Ce1 O2 119.31(6) . 2_666 ?
O4 Ce1 O5 49.75(6) . 2_566 ?
O4 Ce1 C1 95.31(7) . . ?
O4 Ce1 C11 24.48(7) . . ?
O8 Ce1 Ce1 66.21(5) . 2_566 ?
O8 Ce1 O1 73.40(7) . . ?
O8 Ce1 O2 76.12(7) . 2_666 ?
O8 Ce1 O2 114.58(8) . . ?
O8 Ce1 O5 71.58(7) . . ?
O8 Ce1 O5 70.78(7) . 2_566 ?
O8 Ce1 O4 99.42(8) . . ?
O8 Ce1 O7 134.98(7) . . ?
O8 Ce1 O10 147.98(7) . . ?
O8 Ce1 C1 70.07(7) . . ?
O8 Ce1 C11 85.91(8) . . ?
O7 Ce1 Ce1 68.77(5) . 2_566 ?
O7 Ce1 O1 139.95(7) . . ?
O7 Ce1 O2 145.56(6) . 2_666 ?
O7 Ce1 O5 73.34(7) . . ?
O7 Ce1 O5 72.98(6) . 2_566 ?
O7 Ce1 O4 75.87(7) . . ?
O7 Ce1 O10 75.35(7) . . ?
O7 Ce1 C1 154.02(7) . . ?
O7 Ce1 C11 71.70(7) . . ?
O10 Ce1 Ce1 142.09(5) . 2_566 ?
O10 Ce1 O1 75.17(7) . . ?
O10 Ce1 O2 78.97(7) . 2_666 ?
O10 Ce1 O5 121.65(7) . 2_566 ?
O10 Ce1 O4 75.72(7) . . ?
O10 Ce1 C1 78.80(7) . . ?
O10 Ce1 C11 98.01(8) . . ?
C1 Ce1 Ce1 135.46(5) . 2_566 ?
C11 Ce1 Ce1 59.66(5) . 2_566 ?
C11 Ce1 C1 109.77(7) . . ?
O10 S1 C31 103.6(2) . . ?
O10 S1 C32 103.76(19) . . ?
C31 S1 C32 100.0(3) . . ?
C1 O1 Ce1 97.78(15) . . ?
Ce1 O2 Ce1 113.22(6) . 2_666 ?
C1 O2 Ce1 150.64(18) 2_666 . ?
C1 O2 Ce1 90.67(15) 2_666 2_666 ?
Ce1 O5 Ce1 106.28(6) . 2_566 ?
C11 O5 Ce1 153.90(18) 2_566 . ?
C11 O5 Ce1 91.01(16) 2_566 2_566 ?
C16 O6 C20 117.9(3) . . ?
C11 O4 Ce1 97.81(16) . . ?
C6 O3 C10 117.4(3) . . ?
C21 O8 Ce1 141.88(18) . . ?
C21 O7 Ce1 135.81(18) 2_566 . ?
C26 O9 C30 118.3(3) . . ?
S1 O10 Ce1 126.91(13) . . ?
O1 C1 Ce1 57.86(13) . . ?
O1 C1 O2 120.4(2) . 2_666 ?
O1 C1 C2 120.9(2) . . ?
O2 C1 Ce1 63.95(14) 2_666 . ?
O2 C1 C2 118.6(2) 2_666 . ?
C2 C1 Ce1 166.75(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 115.8 . . ?
C2 C3 C4 128.5(3) . . ?
C4 C3 H3 115.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
O3 C6 C5 115.2(3) . . ?
O3 C6 C7 124.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C4 119.9(3) . . ?
C4 C9 H9 120.1 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C9 118.7(2) . . ?
C9 C4 C3 123.1(2) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 Ce1 63.67(14) 2_566 . ?
O5 C11 C12 118.4(3) 2_566 . ?
O4 C11 Ce1 57.71(14) . . ?
O4 C11 O5 121.2(2) . 2_566 ?
O4 C11 C12 120.4(2) . . ?
C12 C11 Ce1 175.27(19) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 116.3 . . ?
C12 C13 C14 127.4(3) . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 C13 123.0(3) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
O6 C16 C15 114.8(3) . . ?
O6 C16 C17 125.7(3) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
O8 C21 O7 125.7(2) . 2_566 ?
O8 C21 C22 117.5(2) . . ?
O7 C21 C22 116.8(2) 2_566 . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 115.6 . . ?
C22 C23 C24 128.8(3) . . ?
C24 C23 H23 115.6 . . ?
C25 C24 C23 122.7(3) . . ?
C29 C24 C23 117.7(3) . . ?
C29 C24 C25 119.6(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
O9 C26 C25 124.1(3) . . ?
O9 C26 C27 115.7(3) . . ?
C27 C26 C25 120.2(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Ce1 O1 C1 O2 14.0(3) . . . 2_666 ?
Ce1 O1 C1 C2 -164.5(2) . . . . ?
Ce1 O4 C11 O5 5.0(3) . . . 2_566 ?
Ce1 O4 C11 C12 -174.9(2) . . . . ?
Ce1 O8 C21 O7 18.1(5) . . . 2_566 ?
Ce1 O8 C21 C22 -161.0(2) . . . . ?
Ce1 C1 C2 C3 -79.7(9) . . . . ?
O1 C1 C2 C3 0.9(4) . . . . ?
O2 C1 C2 C3 -177.6(3) 2_666 . . . ?
O5 C11 C12 C13 175.3(3) 2_566 . . . ?
O6 C16 C17 C18 179.5(4) . . . . ?
O4 C11 C12 C13 -4.7(4) . . . . ?
O3 C6 C7 C8 179.7(3) . . . . ?
O8 C21 C22 C23 16.9(4) . . . . ?
O7 C21 C22 C23 -162.2(3) 2_566 . . . ?
O9 C26 C27 C28 179.3(4) . . . . ?
C1 C2 C3 C4 174.9(3) . . . . ?
C2 C3 C4 C5 -173.0(3) . . . . ?
C2 C3 C4 C9 4.8(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C5 C4 C3 176.8(3) . . . . ?
C6 C5 C4 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C8 C9 C4 C3 -176.6(3) . . . . ?
C8 C9 C4 C5 1.3(5) . . . . ?
C20 O6 C16 C15 -174.0(3) . . . . ?
C20 O6 C16 C17 6.8(5) . . . . ?
C4 C5 C6 O3 -179.1(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C10 O3 C6 C5 -179.4(3) . . . . ?
C10 O3 C6 C7 1.1(5) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 -171.4(3) . . . . ?
C12 C13 C14 C19 8.4(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C13 C14 C19 C18 -178.7(3) . . . . ?
C14 C15 C16 O6 -179.2(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C14 C19 C18 1.1(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C14 -0.8(6) . . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C22 C23 C24 C25 18.6(5) . . . . ?
C22 C23 C24 C29 -162.2(3) . . . . ?
C23 C24 C25 C26 178.8(3) . . . . ?
C23 C24 C29 C28 179.5(3) . . . . ?
C24 C25 C26 O9 -178.7(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C24 1.9(6) . . . . ?
C29 C24 C25 C26 -0.4(5) . . . . ?
C30 O9 C26 C25 5.7(6) . . . . ?
C30 O9 C26 C27 -174.5(4) . . . . ?
C31 S1 O10 Ce1 91.7(3) . . . . ?
C32 S1 O10 Ce1 -164.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'



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

data_KW23
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw51
_database_code_depnum_ccdc_archive 'CCDC 1529793'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 Ce O11 S'
_chemical_formula_sum            'C32 H35 Ce O11 S'
_chemical_formula_weight         767.78
_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'
Ce Ce -0.2486 2.6331 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4880(5)
_cell_length_b                   22.6191(6)
_cell_length_c                   8.4758(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9970(10)
_cell_angle_gamma                90
_cell_volume                     3311.46(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      29.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30823
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.597
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                6238
_reflns_number_total             6758
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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. Others
 Sof(S1B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(S1A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Fixed Sof: C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C32B(0.5) H32D(0.5)
 H32E(0.5) H32F(0.5)
3.a Rotating group:
 O11(H11A,H11B)
3.b Me refined with riding coordinates:
 C31(H31A,H31B,H31C), C31(H31D,H31E,H31F)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32A(H32A,H32B,
 H32C), C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.55840(2) 0.55992(2) 0.67488(3) 0.03206(8) Uani 1 1 d . . . . .
S1A S 0.5924(2) 0.65798(18) 1.0170(4) 0.0717(14) Uani 0.451(5) 1 d . . P A 1
S1B S 0.5504(3) 0.70017(16) 0.9210(4) 0.0986(17) Uani 0.549(5) 1 d . . P A 2
O1 O 0.4640(2) 0.63221(15) 0.5225(4) 0.0555(10) Uani 1 1 d . . . . .
O2 O 0.45042(17) 0.54402(12) 0.4174(4) 0.0361(7) Uani 1 1 d . . . . .
O3 O 0.3234(2) 0.79176(16) 0.2833(5) 0.0664(11) Uani 1 1 d . . . . .
O4 O 0.6471(2) 0.63535(17) 0.5660(5) 0.0624(11) Uani 1 1 d . . . . .
O5 O 0.6385(2) 0.54915(18) 0.4516(4) 0.0600(10) Uani 1 1 d . . . . .
O6 O 0.7949(3) 0.7787(2) 0.3486(6) 0.0781(13) Uani 1 1 d . . . . .
O7 O 0.60270(17) 0.51120(16) 0.9506(4) 0.0447(8) Uani 1 1 d . . . . .
O8 O 0.69433(18) 0.53555(17) 0.8126(4) 0.0486(9) Uani 1 1 d . . . . .
O9 O 0.8086(2) 0.46868(18) 1.3877(4) 0.0558(10) Uani 1 1 d . . . . .
O10 O 0.5543(3) 0.63920(19) 0.8656(5) 0.0829(14) Uani 1 1 d . . . . .
O11 O 0.43684(18) 0.52536(15) 0.7678(4) 0.0425(8) Uani 1 1 d . . . . .
H11A H 0.4466 0.5126 0.8663 0.064 Uiso 1 1 d GR . . . .
H11B H 0.4160 0.4964 0.7075 0.064 Uiso 1 1 d GR . . . .
C1 C 0.4288(3) 0.59777(19) 0.4208(5) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.3615(3) 0.6180(2) 0.3082(5) 0.0388(10) Uani 1 1 d . . . . .
H2 H 0.3359 0.5913 0.2347 0.047 Uiso 1 1 calc R . . . .
C3 C 0.3362(3) 0.6728(2) 0.3084(6) 0.0407(11) Uani 1 1 d . . . . .
H3 H 0.3633 0.6977 0.3848 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2708(3) 0.6996(2) 0.2034(5) 0.0379(10) Uani 1 1 d . . . . .
C5 C 0.2650(3) 0.7614(2) 0.1939(6) 0.0459(12) Uani 1 1 d . . . . .
C6 C 0.2031(3) 0.7875(3) 0.0959(7) 0.0579(15) Uani 1 1 d . . . . .
H6 H 0.1995 0.8285 0.0899 0.069 Uiso 1 1 calc R . . . .
C7 C 0.1476(3) 0.7535(3) 0.0083(7) 0.0643(17) Uani 1 1 d . . . . .
H7 H 0.1063 0.7715 -0.0564 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1519(3) 0.6928(3) 0.0146(7) 0.0646(16) Uani 1 1 d . . . . .
H8 H 0.1141 0.6699 -0.0462 0.078 Uiso 1 1 calc R . . . .
C9 C 0.2130(3) 0.6663(2) 0.1126(6) 0.0503(13) Uani 1 1 d . . . . .
H9 H 0.2156 0.6252 0.1179 0.060 Uiso 1 1 calc R . . . .
C10 C 0.3204(4) 0.8547(3) 0.2793(9) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.3219 0.8681 0.1725 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.3640 0.8704 0.3498 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.2733 0.8678 0.3130 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.6694(3) 0.5986(3) 0.4732(6) 0.0509(13) Uani 1 1 d . . . . .
C12 C 0.7364(3) 0.6127(3) 0.3885(7) 0.0578(14) Uani 1 1 d . . . . .
H12 H 0.7545 0.5834 0.3266 0.069 Uiso 1 1 calc R . . . .
C13 C 0.7698(3) 0.6633(3) 0.3977(6) 0.0525(13) Uani 1 1 d . . . . .
H13 H 0.7495 0.6918 0.4585 0.063 Uiso 1 1 calc R . . . .
C14 C 0.8363(3) 0.6814(3) 0.3233(6) 0.0500(13) Uani 1 1 d . . . . .
C15 C 0.8494(3) 0.7419(3) 0.3042(7) 0.0573(15) Uani 1 1 d . . . . .
C16 C 0.9136(4) 0.7604(4) 0.2413(8) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.9226 0.8006 0.2295 0.090 Uiso 1 1 calc R . . . .
C17 C 0.9641(4) 0.7198(4) 0.1962(8) 0.084(2) Uani 1 1 d . . . . .
H17 H 1.0069 0.7328 0.1530 0.101 Uiso 1 1 calc R . . . .
C18 C 0.9526(4) 0.6604(4) 0.2137(8) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.9875 0.6332 0.1841 0.094 Uiso 1 1 calc R . . . .
C19 C 0.8883(3) 0.6415(3) 0.2758(6) 0.0619(15) Uani 1 1 d . . . . .
H19 H 0.8798 0.6012 0.2859 0.074 Uiso 1 1 calc R . . . .
C20 C 0.8062(5) 0.8410(3) 0.3465(9) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.8105 0.8535 0.2400 0.131 Uiso 1 1 calc GR . . . .
H20B H 0.8528 0.8511 0.4172 0.131 Uiso 1 1 calc GR . . . .
H20C H 0.7630 0.8605 0.3810 0.131 Uiso 1 1 calc GR . . . .
C21 C 0.6742(2) 0.51578(19) 0.9385(5) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.7325(2) 0.49535(19) 1.0721(5) 0.0344(9) Uani 1 1 d . . . . .
H22 H 0.7171 0.4861 1.1694 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8061(3) 0.4899(2) 1.0561(5) 0.0384(10) Uani 1 1 d . . . . .
H23 H 0.8177 0.5028 0.9583 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8727(3) 0.4672(2) 1.1659(6) 0.0394(10) Uani 1 1 d . . . . .
C25 C 0.8739(3) 0.4558(2) 1.3292(6) 0.0424(11) Uani 1 1 d . . . . .
C26 C 0.9399(3) 0.4320(3) 1.4196(7) 0.0603(15) Uani 1 1 d . . . . .
H26 H 0.9403 0.4236 1.5271 0.072 Uiso 1 1 calc R . . . .
C27 C 1.0049(4) 0.4206(3) 1.3507(8) 0.0703(18) Uani 1 1 d . . . . .
H27 H 1.0487 0.4049 1.4126 0.084 Uiso 1 1 calc R . . . .
C28 C 1.0056(3) 0.4323(3) 1.1937(8) 0.0699(17) Uani 1 1 d . . . . .
H28 H 1.0497 0.4247 1.1482 0.084 Uiso 1 1 calc R . . . .
C29 C 0.9401(3) 0.4553(3) 1.1024(7) 0.0549(14) Uani 1 1 d . . . . .
H29 H 0.9409 0.4633 0.9950 0.066 Uiso 1 1 calc R . . . .
C30 C 0.8079(4) 0.4644(3) 1.5554(6) 0.0696(18) Uani 1 1 d . . . . .
H30A H 0.7589 0.4779 1.5791 0.104 Uiso 1 1 calc GR . . . .
H30B H 0.8486 0.4884 1.6114 0.104 Uiso 1 1 calc GR . . . .
H30C H 0.8157 0.4240 1.5886 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.6265(8) 0.7223(6) 1.0344(15) 0.196(7) Uani 1 1 d . . . . .
H31A H 0.6505 0.7288 1.1428 0.294 Uiso 0.451(5) 1 calc R . P A 1
H31B H 0.6643 0.7270 0.9645 0.294 Uiso 0.451(5) 1 calc R . P A 1
H31C H 0.5855 0.7504 1.0064 0.294 Uiso 0.451(5) 1 calc R . P A 1
H31D H 0.6195 0.7625 1.0656 0.294 Uiso 0.549(5) 1 calc R . P A 2
H31E H 0.6358 0.6977 1.1278 0.294 Uiso 0.549(5) 1 calc R . P A 2
H31F H 0.6699 0.7200 0.9780 0.294 Uiso 0.549(5) 1 calc R . P A 2
C32A C 0.5262(11) 0.6483(8) 1.130(2) 0.109(6) Uani 0.5 1 d . . P A 1
H32A H 0.4790 0.6671 1.0817 0.164 Uiso 0.5 1 calc GR . P A 1
H32B H 0.5432 0.6653 1.2331 0.164 Uiso 0.5 1 calc GR . P A 1
H32C H 0.5172 0.6067 1.1411 0.164 Uiso 0.5 1 calc GR . P A 1
C32B C 0.4906(9) 0.7184(9) 1.041(3) 0.139(9) Uani 0.5 1 d . . P A 2
H32D H 0.4386 0.7110 0.9897 0.209 Uiso 0.5 1 calc GR . P A 2
H32E H 0.4966 0.7596 1.0666 0.209 Uiso 0.5 1 calc GR . P A 2
H32F H 0.5014 0.6954 1.1368 0.209 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.530(3) . ?
Ce1 O2 2.475(3) 3_666 ?
Ce1 O2 2.678(3) . ?
Ce1 O4 2.572(4) . ?
Ce1 O5 2.537(4) . ?
Ce1 O7 2.590(3) . ?
Ce1 O8 2.540(3) . ?
Ce1 O10 2.423(4) . ?
Ce1 O11 2.505(3) . ?
Ce1 C1 2.997(4) . ?
Ce1 C11 2.914(6) . ?
Ce1 C21 2.945(4) . ?
S1A O10 1.416(5) . ?
S1A C31 1.570(11) . ?
S1A C32A 1.628(16) . ?
S1B O10 1.462(5) . ?
S1B C31 1.595(12) . ?
S1B C32B 1.619(17) . ?
O1 C1 1.250(5) . ?
O2 Ce1 2.475(3) 3_666 ?
O2 C1 1.275(5) . ?
O3 C5 1.359(6) . ?
O3 C10 1.424(6) . ?
O4 C11 1.249(7) . ?
O5 C11 1.243(6) . ?
O6 C15 1.361(8) . ?
O6 C20 1.425(8) . ?
O7 C21 1.274(5) . ?
O8 C21 1.257(5) . ?
O9 C25 1.347(6) . ?
O9 C30 1.427(6) . ?
O11 H11A 0.8751 . ?
O11 H11B 0.8744 . ?
C1 C2 1.468(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.316(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.466(6) . ?
C4 C5 1.403(7) . ?
C4 C9 1.392(7) . ?
C5 C6 1.389(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.501(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.283(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.464(7) . ?
C14 C15 1.401(8) . ?
C14 C19 1.385(8) . ?
C15 C16 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.474(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.322(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.466(6) . ?
C24 C25 1.404(7) . ?
C24 C29 1.395(7) . ?
C25 C26 1.390(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 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
O1 Ce1 O2 49.45(10) . . ?
O1 Ce1 O4 76.70(13) . . ?
O1 Ce1 O5 94.22(13) . . ?
O1 Ce1 O7 144.57(12) . . ?
O1 Ce1 O8 149.79(12) . . ?
O1 Ce1 C1 24.30(11) . . ?
O1 Ce1 C11 87.03(15) . . ?
O1 Ce1 C21 157.33(11) . . ?
O2 Ce1 O1 116.69(10) 3_666 . ?
O2 Ce1 O2 67.28(10) 3_666 . ?
O2 Ce1 O4 121.89(12) 3_666 . ?
O2 Ce1 O5 71.79(11) 3_666 . ?
O2 Ce1 O7 82.87(11) 3_666 . ?
O2 Ce1 O8 86.94(11) 3_666 . ?
O2 Ce1 O11 77.81(11) 3_666 . ?
O2 Ce1 C1 92.39(11) 3_666 . ?
O2 Ce1 C1 25.17(10) . . ?
O2 Ce1 C11 90.68(12) . . ?
O2 Ce1 C11 96.55(14) 3_666 . ?
O2 Ce1 C21 152.42(11) . . ?
O2 Ce1 C21 85.36(11) 3_666 . ?
O4 Ce1 O2 100.63(12) . . ?
O4 Ce1 O7 119.60(12) . . ?
O4 Ce1 C1 89.05(13) . . ?
O4 Ce1 C11 25.34(13) . . ?
O4 Ce1 C21 96.64(13) . . ?
O5 Ce1 O2 77.31(11) . . ?
O5 Ce1 O4 50.33(13) . . ?
O5 Ce1 O7 120.67(12) . . ?
O5 Ce1 O8 74.66(12) . . ?
O5 Ce1 C1 86.30(12) . . ?
O5 Ce1 C11 25.15(14) . . ?
O5 Ce1 C21 97.99(13) . . ?
O7 Ce1 O2 138.73(10) . . ?
O7 Ce1 C1 148.83(11) . . ?
O7 Ce1 C11 121.60(13) . . ?
O7 Ce1 C21 25.60(11) . . ?
O8 Ce1 O2 146.68(10) . . ?
O8 Ce1 O4 74.66(12) . . ?
O8 Ce1 O7 50.69(10) . . ?
O8 Ce1 C1 160.18(11) . . ?
O8 Ce1 C11 70.92(13) . . ?
O8 Ce1 C21 25.13(11) . . ?
O10 Ce1 O1 77.13(14) . . ?
O10 Ce1 O2 123.54(13) . . ?
O10 Ce1 O2 155.10(14) . 3_666 ?
O10 Ce1 O4 80.26(16) . . ?
O10 Ce1 O5 130.26(15) . . ?
O10 Ce1 O7 75.46(14) . . ?
O10 Ce1 O8 88.70(14) . . ?
O10 Ce1 O11 84.61(15) . . ?
O10 Ce1 C1 99.78(14) . . ?
O10 Ce1 C11 105.14(17) . . ?
O10 Ce1 C21 80.41(14) . . ?
O11 Ce1 O1 81.03(12) . . ?
O11 Ce1 O2 71.90(10) . . ?
O11 Ce1 O4 155.34(12) . . ?
O11 Ce1 O5 143.09(11) . . ?
O11 Ce1 O7 74.48(10) . . ?
O11 Ce1 O8 124.55(10) . . ?
O11 Ce1 C1 74.41(11) . . ?
O11 Ce1 C11 162.56(13) . . ?
O11 Ce1 C21 99.92(11) . . ?
C11 Ce1 C1 89.51(13) . . ?
C11 Ce1 C21 96.00(14) . . ?
C21 Ce1 C1 174.25(12) . . ?
O10 S1A C31 118.7(6) . . ?
O10 S1A C32A 102.4(7) . . ?
C31 S1A C32A 111.4(8) . . ?
O10 S1B C31 114.4(6) . . ?
O10 S1B C32B 120.6(8) . . ?
C31 S1B C32B 95.8(7) . . ?
C1 O1 Ce1 99.3(3) . . ?
Ce1 O2 Ce1 112.72(10) 3_666 . ?
C1 O2 Ce1 91.6(3) . . ?
C1 O2 Ce1 155.4(3) . 3_666 ?
C5 O3 C10 118.0(5) . . ?
C11 O4 Ce1 92.9(3) . . ?
C11 O5 Ce1 94.7(3) . . ?
C15 O6 C20 119.8(5) . . ?
C21 O7 Ce1 93.0(2) . . ?
C21 O8 Ce1 95.8(3) . . ?
C25 O9 C30 119.5(4) . . ?
S1A O10 Ce1 140.2(3) . . ?
S1B O10 Ce1 157.0(3) . . ?
Ce1 O11 H11A 110.8 . . ?
Ce1 O11 H11B 110.3 . . ?
H11A O11 H11B 108.2 . . ?
O1 C1 Ce1 56.4(2) . . ?
O1 C1 O2 119.6(4) . . ?
O1 C1 C2 120.8(4) . . ?
O2 C1 Ce1 63.3(2) . . ?
O2 C1 C2 119.5(4) . . ?
C2 C1 Ce1 174.8(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 115.9 . . ?
C2 C3 C4 128.2(5) . . ?
C4 C3 H3 115.9 . . ?
C5 C4 C3 119.3(4) . . ?
C9 C4 C3 122.8(4) . . ?
C9 C4 C5 117.9(4) . . ?
O3 C5 C4 115.5(4) . . ?
O3 C5 C6 124.5(5) . . ?
C6 C5 C4 120.0(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.5(5) . . ?
C8 C9 H9 119.3 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 Ce1 61.8(3) . . ?
O4 C11 C12 120.3(5) . . ?
O5 C11 Ce1 60.2(3) . . ?
O5 C11 O4 121.4(5) . . ?
O5 C11 C12 118.3(5) . . ?
C12 C11 Ce1 170.3(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.9(6) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 116.3 . . ?
C12 C13 C14 127.4(6) . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C13 118.6(5) . . ?
C19 C14 C13 123.0(5) . . ?
C19 C14 C15 118.4(5) . . ?
O6 C15 C14 115.4(5) . . ?
O6 C15 C16 124.6(6) . . ?
C16 C15 C14 119.9(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(7) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.3(7) . . ?
C18 C19 H19 119.3 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 Ce1 61.4(2) . . ?
O7 C21 C22 118.8(4) . . ?
O8 C21 Ce1 59.1(2) . . ?
O8 C21 O7 120.4(4) . . ?
O8 C21 C22 120.8(4) . . ?
C22 C21 Ce1 178.4(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 114.4 . . ?
C22 C23 C24 131.1(4) . . ?
C24 C23 H23 114.4 . . ?
C25 C24 C23 125.3(4) . . ?
C29 C24 C23 117.2(4) . . ?
C29 C24 C25 117.5(4) . . ?
O9 C25 C24 116.2(4) . . ?
O9 C25 C26 124.0(5) . . ?
C26 C25 C24 119.8(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.2(5) . . ?
C28 C29 H29 118.9 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1A C31 H31A 109.5 . . ?
S1A C31 H31B 109.5 . . ?
S1A C31 H31C 109.5 . . ?
S1B C31 H31D 109.5 . . ?
S1B C31 H31E 109.5 . . ?
S1B C31 H31F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
S1A C32A H32A 109.5 . . ?
S1A C32A H32B 109.5 . . ?
S1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
S1B C32B H32D 109.5 . . ?
S1B C32B H32E 109.5 . . ?
S1B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
Ce1 O1 C1 O2 -3.6(5) . . . . ?
Ce1 O1 C1 C2 174.7(4) . . . . ?
Ce1 O2 C1 Ce1 170.6(7) 3_666 . . . ?
Ce1 O2 C1 O1 3.4(4) . . . . ?
Ce1 O2 C1 O1 174.0(5) 3_666 . . . ?
Ce1 O2 C1 C2 -4.4(10) 3_666 . . . ?
Ce1 O2 C1 C2 -175.0(4) . . . . ?
Ce1 O4 C11 O5 9.0(6) . . . . ?
Ce1 O4 C11 C12 -169.2(4) . . . . ?
Ce1 O5 C11 O4 -9.2(6) . . . . ?
Ce1 O5 C11 C12 169.1(4) . . . . ?
Ce1 O7 C21 O8 -4.1(5) . . . . ?
Ce1 O7 C21 C22 178.2(4) . . . . ?
Ce1 O8 C21 O7 4.2(5) . . . . ?
Ce1 O8 C21 C22 -178.2(4) . . . . ?
O1 C1 C2 C3 0.8(7) . . . . ?
O2 C1 C2 C3 179.1(4) . . . . ?
O3 C5 C6 C7 179.0(5) . . . . ?
O4 C11 C12 C13 -5.0(9) . . . . ?
O5 C11 C12 C13 176.8(5) . . . . ?
O6 C15 C16 C17 -178.3(6) . . . . ?
O7 C21 C22 C23 168.7(4) . . . . ?
O8 C21 C22 C23 -8.9(7) . . . . ?
O9 C25 C26 C27 -179.2(5) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -163.5(5) . . . . ?
C2 C3 C4 C9 17.1(8) . . . . ?
C3 C4 C5 O3 1.4(7) . . . . ?
C3 C4 C5 C6 -179.5(5) . . . . ?
C3 C4 C9 C8 179.9(5) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C5 C4 C9 C8 0.5(8) . . . . ?
C5 C6 C7 C8 -0.3(10) . . . . ?
C6 C7 C8 C9 0.6(10) . . . . ?
C7 C8 C9 C4 -0.8(9) . . . . ?
C9 C4 C5 O3 -179.2(5) . . . . ?
C9 C4 C5 C6 -0.1(8) . . . . ?
C10 O3 C5 C4 -179.6(5) . . . . ?
C10 O3 C5 C6 1.4(8) . . . . ?
C11 C12 C13 C14 178.6(5) . . . . ?
C12 C13 C14 C15 160.2(6) . . . . ?
C12 C13 C14 C19 -22.1(9) . . . . ?
C13 C14 C15 O6 -4.1(7) . . . . ?
C13 C14 C15 C16 177.0(5) . . . . ?
C13 C14 C19 C18 -176.6(5) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C15 C14 C19 C18 1.2(8) . . . . ?
C15 C16 C17 C18 -0.6(10) . . . . ?
C16 C17 C18 C19 0.9(10) . . . . ?
C17 C18 C19 C14 -1.2(9) . . . . ?
C19 C14 C15 O6 178.1(5) . . . . ?
C19 C14 C15 C16 -0.9(8) . . . . ?
C20 O6 C15 C14 174.7(5) . . . . ?
C20 O6 C15 C16 -6.4(9) . . . . ?
C21 C22 C23 C24 -175.4(5) . . . . ?
C22 C23 C24 C25 -12.8(8) . . . . ?
C22 C23 C24 C29 166.5(5) . . . . ?
C23 C24 C25 O9 -2.0(7) . . . . ?
C23 C24 C25 C26 177.5(5) . . . . ?
C23 C24 C29 C28 -178.2(5) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C25 C24 C29 C28 1.2(8) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C27 C28 C29 C24 -0.1(10) . . . . ?
C29 C24 C25 O9 178.7(5) . . . . ?
C29 C24 C25 C26 -1.8(7) . . . . ?
C30 O9 C25 C24 -173.3(5) . . . . ?
C30 O9 C25 C26 7.3(8) . . . . ?
C31 S1A O10 Ce1 125.8(8) . . . . ?
C31 S1B O10 Ce1 -114.1(10) . . . . ?
C32A S1A O10 Ce1 -111.1(9) . . . . ?
C32B S1B O10 Ce1 132.5(11) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'


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

data_FM108
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw84
_database_code_depnum_ccdc_archive 'CCDC 1529796'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H61.94 Dy2 O20 S0.99, C3 H7 N O'
_chemical_formula_sum            'C65 H68.94 Dy2 N O21 S0.99'
_chemical_formula_weight         1556.89
_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'
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                   15.0687(17)
_cell_length_b                   15.4141(17)
_cell_length_c                   16.0754(19)
_cell_angle_alpha                92.555(6)
_cell_angle_beta                 116.958(5)
_cell_angle_gamma                98.755(5)
_cell_volume                     3261.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.87
_cell_measurement_theta_min      26.70
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_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    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52779
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.348
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9151
_reflns_number_total             12944
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+6.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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. Others
 Fixed Sof: S1A(0.66) S1B(0.33) H61A(0.66) H61B(0.66) H61C(0.66) H61D(0.33)
 H61E(0.33) H61F(0.33) H62A(0.66) H62B(0.66) H62C(0.66) H62D(0.33) H62E(0.33)
 H62F(0.33)
3.a Rotating group:
 O20(H20A,H20B)
3.b Me refined with riding coordinates:
 C61(H61A,H61B,H61C), C61(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62(H62D,H62E,
 H62F)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38), C39(H39),
 C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C55(H55), C57(H57), C58(H58), C59(H59), C63(H63)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20C,H20D,H20E), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.04251(2) 0.12273(2) 0.48255(2) 0.02306(8) Uani 1 1 d . . . . .
Dy2 Dy -0.02055(2) 0.37034(2) 0.49255(2) 0.02333(8) Uani 1 1 d . . . . .
S1A S -0.1395(2) 0.23013(19) 0.6029(2) 0.0560(7) Uani 0.66 1 d . . P A 1
S1B S -0.1494(4) 0.3060(4) 0.6282(4) 0.0498(13) Uani 0.33 1 d . . P A 2
O1 O -0.1747(3) 0.2954(2) 0.3505(3) 0.0344(9) Uani 1 1 d . . . . .
O2 O -0.0391(3) 0.2358(2) 0.3948(2) 0.0280(8) Uani 1 1 d . . . . .
O3 O -0.5589(4) 0.1274(3) -0.1266(3) 0.0791(19) Uani 1 1 d . . . . .
O4 O 0.1917(3) 0.1949(2) 0.6349(2) 0.0313(9) Uani 1 1 d . . . . .
O5 O 0.0595(3) 0.2578(2) 0.5849(2) 0.0279(8) Uani 1 1 d . . . . .
O6 O 0.5555(4) 0.3504(3) 1.1205(3) 0.0680(16) Uani 1 1 d . . . . .
O7 O 0.1603(3) 0.3918(2) 0.5249(3) 0.0310(9) Uani 1 1 d . . . . .
O8 O -0.1093(3) 0.4843(2) 0.4665(2) 0.0295(8) Uani 1 1 d . . . . .
O9 O 0.7064(4) 0.4894(4) 0.6640(4) 0.0749(17) Uani 1 1 d . . . . .
O10 O -0.0201(3) 0.4199(2) 0.3553(2) 0.0318(9) Uani 1 1 d . . . . .
O11 O 0.0318(3) 0.4368(2) 0.6453(2) 0.0330(9) Uani 1 1 d . . . . .
O12 O -0.2030(5) 0.2286(5) -0.1442(4) 0.097(2) Uani 1 1 d . . . . .
O13 O -0.0052(3) 0.0614(2) 0.3238(2) 0.0329(9) Uani 1 1 d . . . . .
O14 O 0.0388(3) 0.0419(2) 0.5997(2) 0.0309(9) Uani 1 1 d . . . . .
O15 O -0.0414(5) -0.1437(4) -0.1133(4) 0.086(2) Uani 1 1 d . . . . .
O16 O 0.1655(3) 0.0403(2) 0.5078(3) 0.0328(9) Uani 1 1 d . . . . .
O17 O -0.1293(3) 0.0910(2) 0.4485(3) 0.0346(9) Uani 1 1 d . . . . .
O18 O -0.6707(4) 0.0153(5) 0.3509(5) 0.099(2) Uani 1 1 d . . . . .
O19 O -0.1403(3) 0.3018(3) 0.5392(3) 0.0420(10) Uani 1 1 d . . . . .
O20 O 0.1606(3) 0.2188(3) 0.4460(3) 0.0358(9) Uani 1 1 d . . . . .
H20A H 0.2260 0.2183 0.4866 0.054 Uiso 1 1 d GR . . . .
H20B H 0.1529 0.2755 0.4488 0.054 Uiso 1 1 d GR . . . .
C1 C -0.1309(4) 0.2392(3) 0.3348(3) 0.0265(12) Uani 1 1 d . . . . .
C2 C -0.1813(4) 0.1761(4) 0.2476(4) 0.0365(14) Uani 1 1 d . . . . .
H2 H -0.1527 0.1277 0.2436 0.044 Uiso 1 1 calc R . . . .
C3 C -0.2660(5) 0.1867(4) 0.1750(4) 0.0416(15) Uani 1 1 d . . . . .
H3 H -0.2917 0.2361 0.1820 0.050 Uiso 1 1 calc R . . . .
C4 C -0.3238(5) 0.1297(4) 0.0853(4) 0.0483(17) Uani 1 1 d . . . . .
C5 C -0.4128(5) 0.1514(4) 0.0182(4) 0.055(2) Uani 1 1 d . . . . .
H5 H -0.4323 0.2026 0.0312 0.066 Uiso 1 1 calc R . . . .
C6 C -0.4737(6) 0.0986(5) -0.0682(5) 0.062(2) Uani 1 1 d . . . . .
C7 C -0.4452(6) 0.0234(5) -0.0880(5) 0.067(2) Uani 1 1 d . . . . .
H7 H -0.4849 -0.0127 -0.1451 0.080 Uiso 1 1 calc R . . . .
C8 C -0.3560(6) 0.0019(5) -0.0214(5) 0.075(3) Uani 1 1 d . . . . .
H8 H -0.3365 -0.0492 -0.0348 0.090 Uiso 1 1 calc R . . . .
C9 C -0.2955(6) 0.0535(5) 0.0636(5) 0.061(2) Uani 1 1 d . . . . .
H9 H -0.2359 0.0376 0.1065 0.073 Uiso 1 1 calc R . . . .
C10 C -0.6236(7) 0.0739(6) -0.2165(5) 0.086(3) Uani 1 1 d . . . . .
H10A H -0.5874 0.0729 -0.2525 0.129 Uiso 1 1 calc GR . . . .
H10B H -0.6830 0.0986 -0.2501 0.129 Uiso 1 1 calc GR . . . .
H10C H -0.6434 0.0146 -0.2066 0.129 Uiso 1 1 calc GR . . . .
C11 C 0.1511(4) 0.2551(3) 0.6466(4) 0.0259(11) Uani 1 1 d . . . . .
C12 C 0.2020(4) 0.3209(4) 0.7314(4) 0.0304(12) Uani 1 1 d . . . . .
H12 H 0.1754 0.3712 0.7330 0.036 Uiso 1 1 calc R . . . .
C13 C 0.2856(4) 0.3094(4) 0.8059(4) 0.0322(13) Uani 1 1 d . . . . .
H13 H 0.3127 0.2610 0.7986 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3404(4) 0.3642(4) 0.8987(4) 0.0335(13) Uani 1 1 d . . . . .
C15 C 0.4223(4) 0.3363(4) 0.9687(4) 0.0403(15) Uani 1 1 d . . . . .
H15 H 0.4419 0.2852 0.9556 0.048 Uiso 1 1 calc R . . . .
C16 C 0.4756(5) 0.3838(4) 1.0585(4) 0.0442(16) Uani 1 1 d . . . . .
C17 C 0.4457(5) 0.4580(4) 1.0788(4) 0.0495(17) Uani 1 1 d . . . . .
H17 H 0.4795 0.4890 1.1391 0.059 Uiso 1 1 calc R . . . .
C18 C 0.3644(5) 0.4864(4) 1.0084(5) 0.0521(18) Uani 1 1 d . . . . .
H18 H 0.3451 0.5375 1.0219 0.063 Uiso 1 1 calc R . . . .
C19 C 0.3119(5) 0.4409(4) 0.9194(4) 0.0449(16) Uani 1 1 d . . . . .
H19 H 0.2576 0.4611 0.8732 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6116(6) 0.3954(5) 1.2145(4) 0.073(3) Uani 1 1 d . . . . .
H20C H 0.6365 0.4561 1.2129 0.110 Uiso 1 1 calc GR . . . .
H20D H 0.6678 0.3675 1.2499 0.110 Uiso 1 1 calc GR . . . .
H20E H 0.5681 0.3927 1.2436 0.110 Uiso 1 1 calc GR . . . .
C21 C 0.1787(4) 0.4746(3) 0.5381(3) 0.0269(12) Uani 1 1 d . . . . .
C22 C 0.2773(4) 0.5279(4) 0.5588(4) 0.0338(13) Uani 1 1 d . . . . .
H22 H 0.2840 0.5891 0.5620 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3572(4) 0.4930(4) 0.5731(4) 0.0339(13) Uani 1 1 d . . . . .
H23 H 0.3487 0.4317 0.5702 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4576(4) 0.5413(4) 0.5930(4) 0.0403(15) Uani 1 1 d . . . . .
C25 C 0.5384(5) 0.4967(5) 0.6208(4) 0.0468(16) Uani 1 1 d . . . . .
H25 H 0.5281 0.4369 0.6272 0.056 Uiso 1 1 calc R . . . .
C26 C 0.6343(5) 0.5407(6) 0.6390(5) 0.0538(19) Uani 1 1 d . . . . .
C27 C 0.6492(5) 0.6298(6) 0.6278(5) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.7128 0.6593 0.6387 0.075 Uiso 1 1 calc R . . . .
C28 C 0.5707(6) 0.6737(5) 0.6008(6) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.5809 0.7334 0.5935 0.083 Uiso 1 1 calc R . . . .
C29 C 0.4757(5) 0.6303(5) 0.5840(5) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.4230 0.6614 0.5664 0.069 Uiso 1 1 calc R . . . .
C30 C 0.8074(5) 0.5318(7) 0.6854(6) 0.088(3) Uani 1 1 d . . . . .
H30A H 0.8055 0.5603 0.6328 0.132 Uiso 1 1 calc GR . . . .
H30B H 0.8496 0.4883 0.6976 0.132 Uiso 1 1 calc GR . . . .
H30C H 0.8345 0.5751 0.7399 0.132 Uiso 1 1 calc GR . . . .
C31 C -0.0370(4) 0.4873(4) 0.3157(4) 0.0283(12) Uani 1 1 d . . . . .
C32 C -0.0649(4) 0.4834(4) 0.2136(4) 0.0355(13) Uani 1 1 d . . . . .
H32 H -0.0635 0.5363 0.1881 0.043 Uiso 1 1 calc R . . . .
C33 C -0.0914(5) 0.4086(4) 0.1580(4) 0.0391(14) Uani 1 1 d . . . . .
H33 H -0.0908 0.3565 0.1851 0.047 Uiso 1 1 calc R . . . .
C34 C -0.1221(5) 0.4001(5) 0.0559(4) 0.0448(16) Uani 1 1 d . . . . .
C35 C -0.1483(5) 0.3163(5) 0.0063(4) 0.0547(19) Uani 1 1 d . . . . .
H35 H -0.1478 0.2664 0.0369 0.066 Uiso 1 1 calc R . . . .
C36 C -0.1752(6) 0.3068(6) -0.0885(5) 0.069(2) Uani 1 1 d . . . . .
C37 C -0.1795(7) 0.3806(7) -0.1342(5) 0.088(3) Uani 1 1 d . . . . .
H37 H -0.2008 0.3742 -0.1986 0.105 Uiso 1 1 calc R . . . .
C38 C -0.1526(8) 0.4631(7) -0.0857(6) 0.093(3) Uani 1 1 d . . . . .
H38 H -0.1545 0.5126 -0.1170 0.111 Uiso 1 1 calc R . . . .
C39 C -0.1227(7) 0.4736(6) 0.0093(5) 0.069(2) Uani 1 1 d . . . . .
H39 H -0.1029 0.5301 0.0422 0.083 Uiso 1 1 calc R . . . .
C40 C -0.2128(9) 0.1520(7) -0.1041(7) 0.109(4) Uani 1 1 d . . . . .
H40A H -0.2363 0.1014 -0.1508 0.163 Uiso 1 1 calc GR . . . .
H40B H -0.2608 0.1539 -0.0805 0.163 Uiso 1 1 calc GR . . . .
H40C H -0.1482 0.1480 -0.0533 0.163 Uiso 1 1 calc GR . . . .
C41 C -0.0382(4) -0.0172(4) 0.3261(4) 0.0283(12) Uani 1 1 d . . . . .
C42 C -0.0766(4) -0.0843(4) 0.2425(4) 0.0363(14) Uani 1 1 d . . . . .
H42 H -0.1111 -0.1398 0.2423 0.044 Uiso 1 1 calc R . . . .
C43 C -0.0636(5) -0.0681(4) 0.1682(4) 0.0368(14) Uani 1 1 d . . . . .
H43 H -0.0306 -0.0115 0.1697 0.044 Uiso 1 1 calc R . . . .
C44 C -0.0963(5) -0.1309(4) 0.0838(4) 0.0367(14) Uani 1 1 d . . . . .
C45 C -0.0575(5) -0.1127(4) 0.0224(4) 0.0494(18) Uani 1 1 d . . . . .
H45 H -0.0109 -0.0604 0.0353 0.059 Uiso 1 1 calc R . . . .
C46 C -0.0859(6) -0.1705(4) -0.0590(4) 0.0487(17) Uani 1 1 d . . . . .
C47 C -0.1544(6) -0.2473(4) -0.0790(5) 0.0561(19) Uani 1 1 d . . . . .
H47 H -0.1742 -0.2862 -0.1329 0.067 Uiso 1 1 calc R . . . .
C48 C -0.1935(7) -0.2659(5) -0.0183(5) 0.072(3) Uani 1 1 d . . . . .
H48 H -0.2400 -0.3183 -0.0317 0.087 Uiso 1 1 calc R . . . .
C49 C -0.1662(6) -0.2095(5) 0.0619(5) 0.063(2) Uani 1 1 d . . . . .
H49 H -0.1945 -0.2239 0.1014 0.076 Uiso 1 1 calc R . . . .
C50 C -0.0642(7) -0.2031(5) -0.1949(5) 0.075(3) Uani 1 1 d . . . . .
H50A H -0.1347 -0.2094 -0.2392 0.112 Uiso 1 1 calc GR . . . .
H50B H -0.0499 -0.2598 -0.1766 0.112 Uiso 1 1 calc GR . . . .
H50C H -0.0234 -0.1796 -0.2233 0.112 Uiso 1 1 calc GR . . . .
C51 C -0.1878(4) 0.0296(4) 0.4585(4) 0.0299(12) Uani 1 1 d . . . . .
C52 C -0.2944(4) 0.0409(4) 0.4267(4) 0.0376(14) Uani 1 1 d . . . . .
H52 H -0.3360 -0.0007 0.4403 0.045 Uiso 1 1 calc R . . . .
C53 C -0.3337(4) 0.1045(4) 0.3814(4) 0.0409(15) Uani 1 1 d . . . . .
H53 H -0.2897 0.1497 0.3748 0.049 Uiso 1 1 calc R . . . .
C54 C -0.4418(5) 0.1117(4) 0.3392(4) 0.0440(16) Uani 1 1 d . . . . .
C55 C -0.5083(5) 0.0634(5) 0.3655(5) 0.0526(18) Uani 1 1 d . . . . .
H55 H -0.4844 0.0278 0.4131 0.063 Uiso 1 1 calc R . . . .
C56 C -0.6108(5) 0.0681(6) 0.3207(6) 0.062(2) Uani 1 1 d . . . . .
C57 C -0.6464(6) 0.1203(6) 0.2506(6) 0.069(2) Uani 1 1 d . . . . .
H57 H -0.7152 0.1220 0.2194 0.082 Uiso 1 1 calc R . . . .
C58 C -0.5801(6) 0.1701(6) 0.2264(6) 0.066(2) Uani 1 1 d . . . . .
H58 H -0.6039 0.2070 0.1800 0.079 Uiso 1 1 calc R . . . .
C59 C -0.4782(5) 0.1658(5) 0.2706(5) 0.0550(18) Uani 1 1 d . . . . .
H59 H -0.4339 0.1998 0.2537 0.066 Uiso 1 1 calc R . . . .
C60 C -0.7698(6) 0.0320(10) 0.3257(8) 0.125(5) Uani 1 1 d . . . . .
H60A H -0.8136 0.0113 0.2602 0.187 Uiso 1 1 calc GR . . . .
H60B H -0.7661 0.0945 0.3369 0.187 Uiso 1 1 calc GR . . . .
H60C H -0.7962 0.0016 0.3629 0.187 Uiso 1 1 calc GR . . . .
C61 C -0.2574(8) 0.2304(7) 0.6025(6) 0.099(4) Uani 1 1 d . . . . .
H61A H -0.2671 0.1875 0.6405 0.148 Uiso 0.66 1 calc R . P A 1
H61B H -0.2575 0.2881 0.6275 0.148 Uiso 0.66 1 calc R . P A 1
H61C H -0.3113 0.2157 0.5391 0.148 Uiso 0.66 1 calc R . P A 1
H61D H -0.2683 0.2294 0.6568 0.148 Uiso 0.33 1 calc R . P A 2
H61E H -0.3144 0.2468 0.5514 0.148 Uiso 0.33 1 calc R . P A 2
H61F H -0.2499 0.1727 0.5847 0.148 Uiso 0.33 1 calc R . P A 2
C62 C -0.0624(8) 0.2700(8) 0.7177(7) 0.103(4) Uani 1 1 d . . . . .
H62A H -0.0631 0.2241 0.7560 0.155 Uiso 0.66 1 calc R . P A 1
H62B H 0.0056 0.2895 0.7272 0.155 Uiso 0.66 1 calc R . P A 1
H62C H -0.0859 0.3189 0.7348 0.155 Uiso 0.66 1 calc R . P A 1
H62D H -0.0753 0.2756 0.7707 0.155 Uiso 0.33 1 calc R . P A 2
H62E H -0.0639 0.2089 0.7012 0.155 Uiso 0.33 1 calc R . P A 2
H62F H 0.0032 0.3043 0.7335 0.155 Uiso 0.33 1 calc R . P A 2
O21 O 0.3605(5) 0.2140(5) 0.5502(5) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.4908(6) 0.2555(7) 0.6951(7) 0.103(3) Uani 1 1 d . . . . .
C63 C 0.3974(7) 0.2534(7) 0.6305(8) 0.086(3) Uani 1 1 d . . . . .
H63 H 0.3568 0.2833 0.6461 0.103 Uiso 1 1 calc R . . . .
C64 C 0.5295(10) 0.3065(10) 0.7852(9) 0.137(5) Uani 1 1 d . . . . .
H64A H 0.4802 0.3396 0.7848 0.205 Uiso 1 1 calc GR . . . .
H64B H 0.5911 0.3466 0.7986 0.205 Uiso 1 1 calc GR . . . .
H64C H 0.5431 0.2676 0.8328 0.205 Uiso 1 1 calc GR . . . .
C65 C 0.5520(9) 0.2075(13) 0.6738(12) 0.194(9) Uani 1 1 d . . . . .
H65A H 0.5115 0.1719 0.6138 0.292 Uiso 1 1 calc GR . . . .
H65B H 0.5804 0.1700 0.7214 0.292 Uiso 1 1 calc GR . . . .
H65C H 0.6058 0.2480 0.6715 0.292 Uiso 1 1 calc GR . . . .


_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 Dy1 3.9541(6) 2_556 ?
Dy1 O2 2.417(4) . ?
Dy1 O4 2.509(3) . ?
Dy1 O5 2.502(3) . ?
Dy1 O13 2.417(3) . ?
Dy1 O14 2.641(4) 2_556 ?
Dy1 O14 2.321(4) . ?
Dy1 O16 2.301(4) . ?
Dy1 O17 2.356(4) . ?
Dy1 O20 2.435(4) . ?
Dy1 C11 2.895(5) . ?
Dy1 C41 2.899(5) . ?
Dy2 Dy2 3.9299(6) 2_566 ?
Dy2 O1 2.467(3) . ?
Dy2 O2 2.446(3) . ?
Dy2 O5 2.431(4) . ?
Dy2 O7 2.496(3) . ?
Dy2 O8 2.307(4) . ?
Dy2 O8 2.579(4) 2_566 ?
Dy2 O10 2.369(4) . ?
Dy2 O11 2.340(3) . ?
Dy2 O19 2.377(4) . ?
Dy2 C1 2.825(5) . ?
Dy2 C21 2.926(5) . ?
S1A O19 1.537(5) . ?
S1A C61 1.775(11) . ?
S1A C62 1.694(10) . ?
S1B O19 1.497(7) . ?
S1B C61 1.717(10) . ?
S1B C62 1.637(11) . ?
O1 C1 1.247(6) . ?
O2 C1 1.290(6) . ?
O3 C6 1.358(8) . ?
O3 C10 1.446(7) . ?
O4 C11 1.238(6) . ?
O5 C11 1.292(6) . ?
O6 C16 1.362(8) . ?
O6 C20 1.431(7) . ?
O7 C21 1.250(6) . ?
O8 Dy2 2.579(4) 2_566 ?
O8 C21 1.280(6) 2_566 ?
O9 C26 1.365(9) . ?
O9 C30 1.437(8) . ?
O10 C31 1.242(6) . ?
O11 C31 1.277(6) 2_566 ?
O12 C36 1.357(9) . ?
O12 C40 1.389(12) . ?
O13 C41 1.247(6) . ?
O14 Dy1 2.641(4) 2_556 ?
O14 C41 1.272(6) 2_556 ?
O15 C46 1.365(8) . ?
O15 C50 1.436(8) . ?
O16 C51 1.250(7) 2_556 ?
O17 C51 1.259(6) . ?
O18 C56 1.386(10) . ?
O18 C60 1.428(10) . ?
O20 H20A 0.9029 . ?
O20 H20B 0.9011 . ?
C1 C2 1.475(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.322(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.458(8) . ?
C4 C5 1.389(9) . ?
C4 C9 1.390(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(8) . ?
C6 C7 1.368(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.473(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.330(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.477(7) . ?
C14 C15 1.385(8) . ?
C14 C19 1.393(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(8) . ?
C16 C17 1.369(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(8) . ?
C19 H19 0.9300 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C21 O8 1.280(6) 2_566 ?
C21 C22 1.467(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.322(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.464(8) . ?
C24 C25 1.394(9) . ?
C24 C29 1.384(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(9) . ?
C26 C27 1.391(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(9) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O11 1.277(6) 2_566 ?
C31 C32 1.494(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.316(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.482(8) . ?
C34 C35 1.388(9) . ?
C34 C39 1.385(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(10) . ?
C36 C37 1.375(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(10) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O14 1.272(6) 2_556 ?
C41 C42 1.483(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.322(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.468(7) . ?
C44 C45 1.377(8) . ?
C44 C49 1.391(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.399(8) . ?
C46 C47 1.365(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(9) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O16 1.250(7) 2_556 ?
C51 C52 1.490(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.301(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.479(8) . ?
C54 C55 1.385(10) . ?
C54 C59 1.373(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(9) . ?
C56 C57 1.367(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.372(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(10) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 H61D 0.9600 . ?
C61 H61E 0.9600 . ?
C61 H61F 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 H62D 0.9600 . ?
C62 H62E 0.9600 . ?
C62 H62F 0.9600 . ?
O21 C63 1.234(11) . ?
N1 C63 1.311(12) . ?
N1 C64 1.432(14) . ?
N1 C65 1.409(14) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 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 Dy1 Dy1 136.81(8) . 2_556 ?
O2 Dy1 O4 109.13(12) . . ?
O2 Dy1 O5 66.61(11) . . ?
O2 Dy1 O14 115.80(11) . 2_556 ?
O2 Dy1 O20 70.38(13) . . ?
O2 Dy1 C11 88.26(13) . . ?
O2 Dy1 C41 97.52(13) . . ?
O4 Dy1 Dy1 107.41(9) . 2_556 ?
O4 Dy1 O14 135.06(12) . 2_556 ?
O4 Dy1 C11 25.21(13) . . ?
O4 Dy1 C41 146.67(14) . . ?
O5 Dy1 Dy1 124.58(9) . 2_556 ?
O5 Dy1 O4 51.64(11) . . ?
O5 Dy1 O14 153.45(12) . 2_556 ?
O5 Dy1 C11 26.43(13) . . ?
O5 Dy1 C41 161.59(13) . . ?
O13 Dy1 Dy1 85.45(9) . 2_556 ?
O13 Dy1 O2 79.06(12) . . ?
O13 Dy1 O4 143.03(13) . . ?
O13 Dy1 O5 144.92(12) . . ?
O13 Dy1 O14 51.11(11) . 2_556 ?
O13 Dy1 O20 77.72(12) . . ?
O13 Dy1 C11 153.83(14) . . ?
O13 Dy1 C41 25.10(14) . . ?
O14 Dy1 Dy1 40.05(9) . 2_556 ?
O14 Dy1 Dy1 34.45(8) 2_556 2_556 ?
O14 Dy1 O2 138.32(13) . . ?
O14 Dy1 O4 72.81(13) . . ?
O14 Dy1 O5 87.09(12) . . ?
O14 Dy1 O13 125.39(12) . . ?
O14 Dy1 O14 74.50(13) . 2_556 ?
O14 Dy1 O17 74.76(13) . . ?
O14 Dy1 O20 141.01(13) . . ?
O14 Dy1 C11 78.80(14) . . ?
O14 Dy1 C11 152.65(13) 2_556 . ?
O14 Dy1 C41 26.01(13) 2_556 . ?
O14 Dy1 C41 100.40(15) . . ?
O16 Dy1 Dy1 68.41(9) . 2_556 ?
O16 Dy1 O2 143.98(13) . . ?
O16 Dy1 O4 74.77(12) . . ?
O16 Dy1 O5 126.39(12) . . ?
O16 Dy1 O13 78.51(13) . . ?
O16 Dy1 O14 77.63(14) . . ?
O16 Dy1 O14 68.74(12) . 2_556 ?
O16 Dy1 O17 135.21(13) . . ?
O16 Dy1 O20 77.54(14) . . ?
O16 Dy1 C11 99.96(14) . . ?
O16 Dy1 C41 71.91(14) . . ?
O17 Dy1 Dy1 67.69(9) . 2_556 ?
O17 Dy1 O2 72.10(13) . . ?
O17 Dy1 O4 127.36(13) . . ?
O17 Dy1 O5 86.69(12) . . ?
O17 Dy1 O13 89.60(13) . . ?
O17 Dy1 O14 70.28(12) . 2_556 ?
O17 Dy1 O20 142.01(14) . . ?
O17 Dy1 C11 108.30(14) . . ?
O17 Dy1 C41 79.22(14) . . ?
O20 Dy1 Dy1 144.40(10) . 2_556 ?
O20 Dy1 O4 71.95(13) . . ?
O20 Dy1 O5 83.99(12) . . ?
O20 Dy1 O14 122.31(12) . 2_556 ?
O20 Dy1 C11 76.46(14) . . ?
O20 Dy1 C41 99.85(14) . . ?
C11 Dy1 Dy1 118.63(10) . 2_556 ?
C11 Dy1 C41 171.74(15) . . ?
C41 Dy1 Dy1 60.38(11) . 2_556 ?
O1 Dy2 Dy2 112.87(9) . 2_566 ?
O1 Dy2 O7 129.01(13) . . ?
O1 Dy2 O8 135.28(12) . 2_566 ?
O1 Dy2 C1 26.15(14) . . ?
O1 Dy2 C21 137.55(14) . . ?
O2 Dy2 Dy2 143.21(8) . 2_566 ?
O2 Dy2 O1 53.18(12) . . ?
O2 Dy2 O7 83.55(12) . . ?
O2 Dy2 O8 127.28(12) . 2_566 ?
O2 Dy2 C1 27.12(14) . . ?
O2 Dy2 C21 105.35(13) . . ?
O5 Dy2 Dy2 138.86(8) . 2_566 ?
O5 Dy2 O1 108.25(12) . . ?
O5 Dy2 O2 67.29(11) . . ?
O5 Dy2 O7 70.32(12) . . ?
O5 Dy2 O8 110.73(11) . 2_566 ?
O5 Dy2 C1 89.08(13) . . ?
O5 Dy2 C21 90.40(13) . . ?
O7 Dy2 Dy2 84.68(8) . 2_566 ?
O7 Dy2 O8 50.98(11) . 2_566 ?
O7 Dy2 C1 106.39(14) . . ?
O7 Dy2 C21 25.08(13) . . ?
O8 Dy2 Dy2 38.87(9) . 2_566 ?
O8 Dy2 Dy2 34.15(8) 2_566 2_566 ?
O8 Dy2 O1 82.40(12) . . ?
O8 Dy2 O2 133.42(12) . . ?
O8 Dy2 O5 152.54(13) . . ?
O8 Dy2 O7 123.09(12) . . ?
O8 Dy2 O8 73.02(13) . 2_566 ?
O8 Dy2 O10 76.66(13) . . ?
O8 Dy2 O11 77.38(13) . . ?
O8 Dy2 O19 84.30(14) . . ?
O8 Dy2 C1 107.16(14) . . ?
O8 Dy2 C1 135.83(13) 2_566 . ?
O8 Dy2 C21 25.91(13) 2_566 . ?
O8 Dy2 C21 98.44(14) . . ?
O10 Dy2 Dy2 68.20(9) . 2_566 ?
O10 Dy2 O1 69.37(13) . . ?
O10 Dy2 O2 75.09(12) . . ?
O10 Dy2 O5 130.62(13) . . ?
O10 Dy2 O7 74.86(13) . . ?
O10 Dy2 O8 68.93(12) . 2_566 ?
O10 Dy2 O19 138.22(13) . . ?
O10 Dy2 C1 68.36(13) . . ?
O10 Dy2 C21 69.63(13) . . ?
O11 Dy2 Dy2 68.51(9) . 2_566 ?
O11 Dy2 O1 141.05(13) . . ?
O11 Dy2 O2 145.91(12) . . ?
O11 Dy2 O5 78.96(12) . . ?
O11 Dy2 O7 89.80(13) . . ?
O11 Dy2 O8 68.72(13) . 2_566 ?
O11 Dy2 O10 135.07(12) . . ?
O11 Dy2 O19 73.62(14) . . ?
O11 Dy2 C1 155.45(14) . . ?
O11 Dy2 C21 78.75(14) . . ?
O19 Dy2 Dy2 116.03(11) . 2_566 ?
O19 Dy2 O1 71.51(14) . . ?
O19 Dy2 O2 92.89(13) . . ?
O19 Dy2 O5 75.78(14) . . ?
O19 Dy2 O7 144.55(13) . . ?
O19 Dy2 O8 139.26(13) . 2_566 ?
O19 Dy2 C1 82.73(15) . . ?
O19 Dy2 C21 150.94(14) . . ?
C1 Dy2 Dy2 130.08(10) . 2_566 ?
C1 Dy2 C21 123.11(15) . . ?
C21 Dy2 Dy2 59.72(11) . 2_566 ?
O19 S1A C61 100.4(4) . . ?
O19 S1A C62 111.0(4) . . ?
C62 S1A C61 98.0(5) . . ?
O19 S1B C61 104.7(4) . . ?
O19 S1B C62 116.3(5) . . ?
C62 S1B C61 102.7(6) . . ?
C1 O1 Dy2 93.2(3) . . ?
Dy1 O2 Dy2 114.27(13) . . ?
C1 O2 Dy1 134.5(3) . . ?
C1 O2 Dy2 93.1(3) . . ?
C6 O3 C10 116.8(6) . . ?
C11 O4 Dy1 95.1(3) . . ?
Dy2 O5 Dy1 111.80(13) . . ?
C11 O5 Dy1 94.0(3) . . ?
C11 O5 Dy2 134.2(3) . . ?
C16 O6 C20 117.6(5) . . ?
C21 O7 Dy2 97.1(3) . . ?
Dy2 O8 Dy2 106.98(13) . 2_566 ?
C21 O8 Dy2 157.5(4) 2_566 . ?
C21 O8 Dy2 92.4(3) 2_566 2_566 ?
C26 O9 C30 117.4(7) . . ?
C31 O10 Dy2 135.5(3) . . ?
C31 O11 Dy2 136.8(3) 2_566 . ?
C36 O12 C40 117.0(7) . . ?
C41 O13 Dy1 99.6(3) . . ?
Dy1 O14 Dy1 105.50(13) . 2_556 ?
C41 O14 Dy1 88.4(3) 2_556 2_556 ?
C41 O14 Dy1 165.1(4) 2_556 . ?
C46 O15 C50 117.4(5) . . ?
C51 O16 Dy1 137.4(4) 2_556 . ?
C51 O17 Dy1 137.0(4) . . ?
C56 O18 C60 118.1(8) . . ?
S1A O19 Dy2 133.8(3) . . ?
S1B O19 Dy2 135.3(3) . . ?
Dy1 O20 H20A 112.2 . . ?
Dy1 O20 H20B 111.5 . . ?
H20A O20 H20B 106.8 . . ?
O1 C1 Dy2 60.7(2) . . ?
O1 C1 O2 120.2(4) . . ?
O1 C1 C2 121.5(5) . . ?
O2 C1 Dy2 59.8(2) . . ?
O2 C1 C2 118.3(5) . . ?
C2 C1 Dy2 173.2(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 116.3 . . ?
C2 C3 C4 127.4(6) . . ?
C4 C3 H3 116.3 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C9 117.9(6) . . ?
C9 C4 C3 123.4(6) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
O3 C6 C5 115.6(6) . . ?
O3 C6 C7 125.1(6) . . ?
C7 C6 C5 119.4(6) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(6) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(7) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(7) . . ?
C8 C9 H9 120.1 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 Dy1 59.7(3) . . ?
O4 C11 O5 119.2(4) . . ?
O4 C11 C12 121.8(5) . . ?
O5 C11 Dy1 59.5(2) . . ?
O5 C11 C12 118.9(5) . . ?
C12 C11 Dy1 177.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 116.1 . . ?
C12 C13 C14 127.8(5) . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 C19 119.0(5) . . ?
C19 C14 C13 123.0(5) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
O6 C16 C15 115.3(6) . . ?
O6 C16 C17 125.0(5) . . ?
C17 C16 C15 119.8(6) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.5(6) . . ?
C18 C19 H19 120.3 . . ?
O6 C20 H20C 109.5 . . ?
O6 C20 H20D 109.5 . . ?
O6 C20 H20E 109.5 . . ?
H20C C20 H20D 109.5 . . ?
H20C C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
O7 C21 Dy2 57.8(3) . . ?
O7 C21 O8 119.5(5) . 2_566 ?
O7 C21 C22 122.9(5) . . ?
O8 C21 Dy2 61.7(3) 2_566 . ?
O8 C21 C22 117.6(5) 2_566 . ?
C22 C21 Dy2 178.5(4) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.0(5) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 116.8 . . ?
C22 C23 C24 126.4(6) . . ?
C24 C23 H23 116.8 . . ?
C25 C24 C23 119.6(6) . . ?
C29 C24 C23 122.4(6) . . ?
C29 C24 C25 118.0(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
O9 C26 C25 115.1(7) . . ?
O9 C26 C27 125.4(6) . . ?
C25 C26 C27 119.5(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(8) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(7) . . ?
C28 C29 H29 119.4 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C31 O11 125.8(5) . 2_566 ?
O10 C31 C32 119.7(5) . . ?
O11 C31 C32 114.5(5) 2_566 . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 123.0(6) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 H33 117.1 . . ?
C32 C33 C34 125.7(6) . . ?
C34 C33 H33 117.1 . . ?
C35 C34 C33 119.1(6) . . ?
C39 C34 C33 121.7(6) . . ?
C39 C34 C35 119.1(6) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(8) . . ?
C36 C35 H35 119.9 . . ?
O12 C36 C35 125.3(9) . . ?
O12 C36 C37 115.0(8) . . ?
C37 C36 C35 119.7(8) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(7) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(9) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(8) . . ?
C38 C39 H39 120.0 . . ?
O12 C40 H40A 109.5 . . ?
O12 C40 H40B 109.5 . . ?
O12 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 Dy1 55.3(3) . . ?
O13 C41 O14 120.9(5) . 2_556 ?
O13 C41 C42 120.6(5) . . ?
O14 C41 Dy1 65.6(3) 2_556 . ?
O14 C41 C42 118.5(5) 2_556 . ?
C42 C41 Dy1 175.8(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(5) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 116.9 . . ?
C42 C43 C44 126.2(5) . . ?
C44 C43 H43 116.9 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 C49 117.4(5) . . ?
C49 C44 C43 122.9(6) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(6) . . ?
C46 C45 H45 119.0 . . ?
O15 C46 C45 115.5(6) . . ?
O15 C46 C47 124.9(6) . . ?
C47 C46 C45 119.6(6) . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(6) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.1(6) . . ?
C49 C48 H48 119.0 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.1(6) . . ?
C48 C49 H49 119.9 . . ?
O15 C50 H50A 109.5 . . ?
O15 C50 H50B 109.5 . . ?
O15 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 C51 O17 126.4(5) 2_556 . ?
O16 C51 C52 116.6(5) 2_556 . ?
O17 C51 C52 116.9(5) . . ?
C51 C52 H52 117.5 . . ?
C53 C52 C51 125.0(6) . . ?
C53 C52 H52 117.5 . . ?
C52 C53 H53 116.9 . . ?
C52 C53 C54 126.1(6) . . ?
C54 C53 H53 116.9 . . ?
C55 C54 C53 121.7(6) . . ?
C59 C54 C53 119.3(6) . . ?
C59 C54 C55 119.0(6) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(7) . . ?
C56 C55 H55 119.9 . . ?
O18 C56 C55 115.2(8) . . ?
C57 C56 O18 124.6(7) . . ?
C57 C56 C55 120.2(8) . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.7(7) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(8) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 120.5(8) . . ?
C54 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
O18 C60 H60A 109.5 . . ?
O18 C60 H60B 109.5 . . ?
O18 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S1A C61 H61A 109.5 . . ?
S1A C61 H61B 109.5 . . ?
S1A C61 H61C 109.5 . . ?
S1B C61 H61D 109.5 . . ?
S1B C61 H61E 109.5 . . ?
S1B C61 H61F 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
S1A C62 H62A 109.5 . . ?
S1A C62 H62B 109.5 . . ?
S1A C62 H62C 109.5 . . ?
S1B C62 H62D 109.5 . . ?
S1B C62 H62E 109.5 . . ?
S1B C62 H62F 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
C63 N1 C64 120.1(11) . . ?
C63 N1 C65 118.8(11) . . ?
C65 N1 C64 121.1(10) . . ?
O21 C63 N1 123.6(11) . . ?
O21 C63 H63 118.2 . . ?
N1 C63 H63 118.2 . . ?
N1 C64 H64A 109.5 . . ?
N1 C64 H64B 109.5 . . ?
N1 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 O2 C1 Dy2 129.0(4) . . . . ?
Dy1 O2 C1 O1 122.3(5) . . . . ?
Dy1 O2 C1 C2 -58.4(7) . . . . ?
Dy1 O4 C11 O5 0.3(5) . . . . ?
Dy1 O4 C11 C12 176.9(4) . . . . ?
Dy1 O5 C11 O4 -0.3(5) . . . . ?
Dy1 O5 C11 C12 -177.0(4) . . . . ?
Dy1 O13 C41 O14 0.2(6) . . . 2_556 ?
Dy1 O13 C41 C42 -179.1(4) . . . . ?
Dy1 O17 C51 O16 -1.9(9) . . . 2_556 ?
Dy1 O17 C51 C52 178.5(4) . . . . ?
Dy2 O1 C1 O2 6.6(5) . . . . ?
Dy2 O1 C1 C2 -172.6(5) . . . . ?
Dy2 O2 C1 O1 -6.7(5) . . . . ?
Dy2 O2 C1 C2 172.5(4) . . . . ?
Dy2 O5 C11 Dy1 -126.0(4) . . . . ?
Dy2 O5 C11 O4 -126.3(4) . . . . ?
Dy2 O5 C11 C12 57.0(7) . . . . ?
Dy2 O7 C21 O8 1.3(5) . . . 2_566 ?
Dy2 O7 C21 C22 -178.5(4) . . . . ?
Dy2 O10 C31 O11 22.3(8) . . . 2_566 ?
Dy2 O10 C31 C32 -158.5(4) . . . . ?
O1 C1 C2 C3 13.2(9) . . . . ?
O2 C1 C2 C3 -166.0(6) . . . . ?
O3 C6 C7 C8 -179.8(9) . . . . ?
O4 C11 C12 C13 -11.9(8) . . . . ?
O5 C11 C12 C13 164.7(5) . . . . ?
O6 C16 C17 C18 178.3(7) . . . . ?
O7 C21 C22 C23 -6.0(9) . . . . ?
O8 C21 C22 C23 174.2(5) 2_566 . . . ?
O9 C26 C27 C28 178.7(7) . . . . ?
O10 C31 C32 C33 13.1(9) . . . . ?
O11 C31 C32 C33 -167.6(6) 2_566 . . . ?
O12 C36 C37 C38 -179.4(9) . . . . ?
O13 C41 C42 C43 10.7(9) . . . . ?
O14 C41 C42 C43 -168.6(6) 2_556 . . . ?
O15 C46 C47 C48 -179.8(8) . . . . ?
O16 C51 C52 C53 -172.5(6) 2_556 . . . ?
O17 C51 C52 C53 7.1(9) . . . . ?
O18 C56 C57 C58 179.9(8) . . . . ?
C1 C2 C3 C4 -179.7(6) . . . . ?
C2 C3 C4 C5 178.7(7) . . . . ?
C2 C3 C4 C9 -0.1(12) . . . . ?
C3 C4 C5 C6 -178.0(7) . . . . ?
C3 C4 C9 C8 177.8(8) . . . . ?
C4 C5 C6 O3 179.4(8) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C4 C9 C8 -1.0(13) . . . . ?
C5 C6 C7 C8 -0.2(14) . . . . ?
C6 C7 C8 C9 0.1(15) . . . . ?
C7 C8 C9 C4 0.5(14) . . . . ?
C9 C4 C5 C6 0.9(12) . . . . ?
C10 O3 C6 C5 -179.9(8) . . . . ?
C10 O3 C6 C7 -0.3(13) . . . . ?
C11 C12 C13 C14 -174.1(5) . . . . ?
C12 C13 C14 C15 175.5(6) . . . . ?
C12 C13 C14 C19 -2.8(10) . . . . ?
C13 C14 C15 C16 -178.4(6) . . . . ?
C13 C14 C19 C18 177.5(6) . . . . ?
C14 C15 C16 O6 -178.9(6) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
C15 C14 C19 C18 -0.7(10) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C16 C17 C18 C19 1.4(11) . . . . ?
C17 C18 C19 C14 0.0(11) . . . . ?
C19 C14 C15 C16 0.0(10) . . . . ?
C20 O6 C16 C15 -178.5(7) . . . . ?
C20 O6 C16 C17 1.0(11) . . . . ?
C21 C22 C23 C24 179.3(5) . . . . ?
C22 C23 C24 C25 170.1(6) . . . . ?
C22 C23 C24 C29 -10.8(10) . . . . ?
C23 C24 C25 C26 179.2(6) . . . . ?
C23 C24 C29 C28 -178.2(7) . . . . ?
C24 C25 C26 O9 -178.9(6) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C25 C24 C29 C28 0.9(11) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C26 C27 C28 C29 -0.2(12) . . . . ?
C27 C28 C29 C24 -0.8(12) . . . . ?
C29 C24 C25 C26 0.1(10) . . . . ?
C30 O9 C26 C25 -178.9(6) . . . . ?
C30 O9 C26 C27 3.5(11) . . . . ?
C31 C32 C33 C34 178.6(5) . . . . ?
C32 C33 C34 C35 -179.8(6) . . . . ?
C32 C33 C34 C39 1.9(11) . . . . ?
C33 C34 C35 C36 -178.7(6) . . . . ?
C33 C34 C39 C38 -179.4(8) . . . . ?
C34 C35 C36 O12 -179.4(7) . . . . ?
C34 C35 C36 C37 -2.4(12) . . . . ?
C35 C34 C39 C38 2.3(13) . . . . ?
C35 C36 C37 C38 3.2(15) . . . . ?
C36 C37 C38 C39 -1.2(16) . . . . ?
C37 C38 C39 C34 -1.6(15) . . . . ?
C39 C34 C35 C36 -0.4(11) . . . . ?
C40 O12 C36 C35 5.4(14) . . . . ?
C40 O12 C36 C37 -171.8(9) . . . . ?
C41 C42 C43 C44 178.2(6) . . . . ?
C42 C43 C44 C45 -164.6(7) . . . . ?
C42 C43 C44 C49 15.6(11) . . . . ?
C43 C44 C45 C46 179.8(6) . . . . ?
C43 C44 C49 C48 -179.7(7) . . . . ?
C44 C45 C46 O15 179.9(7) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C45 C44 C49 C48 0.5(12) . . . . ?
C45 C46 C47 C48 -0.2(12) . . . . ?
C46 C47 C48 C49 0.3(14) . . . . ?
C47 C48 C49 C44 -0.4(14) . . . . ?
C49 C44 C45 C46 -0.4(11) . . . . ?
C50 O15 C46 C45 176.8(7) . . . . ?
C50 O15 C46 C47 -3.6(12) . . . . ?
C51 C52 C53 C54 172.4(6) . . . . ?
C52 C53 C54 C55 17.9(10) . . . . ?
C52 C53 C54 C59 -160.4(7) . . . . ?
C53 C54 C55 C56 -176.4(6) . . . . ?
C53 C54 C59 C58 176.5(6) . . . . ?
C54 C55 C56 O18 178.4(7) . . . . ?
C54 C55 C56 C57 0.1(11) . . . . ?
C55 C54 C59 C58 -1.8(10) . . . . ?
C55 C56 C57 C58 -1.9(12) . . . . ?
C56 C57 C58 C59 1.9(12) . . . . ?
C57 C58 C59 C54 0.0(11) . . . . ?
C59 C54 C55 C56 1.8(10) . . . . ?
C60 O18 C56 C55 165.1(8) . . . . ?
C60 O18 C56 C57 -16.6(13) . . . . ?
C61 S1A O19 Dy2 175.2(4) . . . . ?
C61 S1B O19 Dy2 -177.1(5) . . . . ?
C62 S1A O19 Dy2 72.4(5) . . . . ?
C62 S1B O19 Dy2 -64.6(7) . . . . ?
C64 N1 C63 O21 176.8(10) . . . . ?
C65 N1 C63 O21 -2.5(18) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'


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

data_FM100
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw95
_database_code_depnum_ccdc_archive 'CCDC 1529797'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 Dy O11 S'
_chemical_formula_sum            'C32 H35 Dy O11 S'
_chemical_formula_weight         790.16
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5183(6)
_cell_length_b                   22.4699(9)
_cell_length_c                   8.3297(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.672(2)
_cell_angle_gamma                90
_cell_volume                     3241.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            49361
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.969
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5253
_reflns_number_total             6556
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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. Others
 Fixed Sof: S1A(0.5) S1B(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5) C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C32B(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5)
3.a Rotating group:
 O11(H11A,H11B)
3.b Me refined with riding coordinates:
 C31(H31A,H31B,H31C), C31(H31D,H31E,H31F)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32A(H32A,H32B,
 H32C), C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.55476(2) 0.55918(2) 0.67169(3) 0.03258(9) Uani 1 1 d . . . . .
S1A S 0.5480(3) 0.69510(16) 0.9039(4) 0.0673(12) Uani 0.5 1 d . . P A 1
S1B S 0.5893(3) 0.6535(2) 1.0037(5) 0.0780(13) Uani 0.5 1 d . . P A 2
O1 O 0.4665(2) 0.62903(18) 0.5237(5) 0.0485(11) Uani 1 1 d . . . . .
O2 O 0.4503(2) 0.54067(16) 0.4149(5) 0.0363(9) Uani 1 1 d . . . . .
O3 O 0.3265(3) 0.7920(2) 0.2871(6) 0.0632(13) Uani 1 1 d . . . . .
O4 O 0.6276(2) 0.5538(2) 0.4518(5) 0.0535(11) Uani 1 1 d . . . . .
O5 O 0.6404(3) 0.6382(2) 0.5824(6) 0.0571(12) Uani 1 1 d . . . . .
O6 O 0.7957(3) 0.7817(2) 0.3514(7) 0.0768(16) Uani 1 1 d . . . . .
O7 O 0.5946(2) 0.51016(19) 0.9426(4) 0.0412(10) Uani 1 1 d . . . . .
O8 O 0.6841(2) 0.5384(2) 0.8023(5) 0.0459(11) Uani 1 1 d . . . . .
O9 O 0.8017(2) 0.4727(2) 1.3835(5) 0.0536(12) Uani 1 1 d . . . . .
O10 O 0.5456(3) 0.6320(2) 0.8629(6) 0.0707(15) Uani 1 1 d . . . . .
O11 O 0.4391(2) 0.52724(17) 0.7604(4) 0.0381(9) Uani 1 1 d . . . . .
H11A H 0.4481 0.5148 0.8613 0.057 Uiso 1 1 d GR . . . .
H11B H 0.4185 0.4978 0.7001 0.057 Uiso 1 1 d GR . . . .
C1 C 0.4307(3) 0.5952(2) 0.4203(7) 0.0335(13) Uani 1 1 d . . . . .
C2 C 0.3632(3) 0.6164(3) 0.3071(7) 0.0375(13) Uani 1 1 d . . . . .
H2 H 0.3373 0.5900 0.2319 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3388(3) 0.6717(3) 0.3095(7) 0.0371(13) Uani 1 1 d . . . . .
H3 H 0.3669 0.6964 0.3862 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2730(3) 0.6993(3) 0.2072(7) 0.0353(13) Uani 1 1 d . . . . .
C5 C 0.2671(4) 0.7612(3) 0.1982(7) 0.0427(14) Uani 1 1 d . . . . .
C6 C 0.2056(4) 0.7886(3) 0.1025(9) 0.0544(18) Uani 1 1 d . . . . .
H6 H 0.2027 0.8299 0.0968 0.065 Uiso 1 1 calc R . . . .
C7 C 0.1496(4) 0.7544(4) 0.0170(9) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.1078 0.7730 -0.0454 0.075 Uiso 1 1 calc R . . . .
C8 C 0.1529(4) 0.6930(4) 0.0203(9) 0.0608(19) Uani 1 1 d . . . . .
H8 H 0.1148 0.6703 -0.0410 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2146(4) 0.6662(3) 0.1170(8) 0.0509(16) Uani 1 1 d . . . . .
H9 H 0.2169 0.6249 0.1219 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3240(5) 0.8551(3) 0.2835(10) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.3222 0.8687 0.1737 0.107 Uiso 1 1 calc GR . . . .
H10B H 0.3693 0.8708 0.3493 0.107 Uiso 1 1 calc GR . . . .
H10C H 0.2788 0.8686 0.3251 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.6607(4) 0.6029(3) 0.4806(8) 0.0503(17) Uani 1 1 d . . . . .
C12 C 0.7273(4) 0.6171(3) 0.3907(8) 0.0537(17) Uani 1 1 d . . . . .
H12 H 0.7416 0.5888 0.3194 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7653(4) 0.6664(3) 0.4081(8) 0.0513(17) Uani 1 1 d . . . . .
H13 H 0.7480 0.6949 0.4751 0.062 Uiso 1 1 calc R . . . .
C14 C 0.8330(3) 0.6822(3) 0.3333(7) 0.0478(16) Uani 1 1 d . . . . .
C15 C 0.8487(4) 0.7429(4) 0.3105(8) 0.0582(19) Uani 1 1 d . . . . .
C16 C 0.9156(5) 0.7579(5) 0.2481(10) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.9269 0.7978 0.2335 0.092 Uiso 1 1 calc R . . . .
C17 C 0.9646(5) 0.7154(6) 0.2080(10) 0.082(3) Uani 1 1 d . . . . .
H17 H 1.0093 0.7266 0.1681 0.098 Uiso 1 1 calc R . . . .
C18 C 0.9492(4) 0.6565(5) 0.2256(9) 0.077(3) Uani 1 1 d . . . . .
H18 H 0.9826 0.6276 0.1965 0.093 Uiso 1 1 calc R . . . .
C19 C 0.8831(4) 0.6402(4) 0.2875(9) 0.0608(19) Uani 1 1 d . . . . .
H19 H 0.8722 0.6000 0.2985 0.073 Uiso 1 1 calc R . . . .
C20 C 0.8115(6) 0.8437(4) 0.3475(11) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.8130 0.8558 0.2375 0.129 Uiso 1 1 calc GR . . . .
H20B H 0.8604 0.8518 0.4125 0.129 Uiso 1 1 calc GR . . . .
H20C H 0.7716 0.8653 0.3898 0.129 Uiso 1 1 calc GR . . . .
C21 C 0.6653(3) 0.5169(2) 0.9308(7) 0.0337(13) Uani 1 1 d . . . . .
C22 C 0.7248(3) 0.4968(2) 1.0649(7) 0.0346(13) Uani 1 1 d . . . . .
H22 H 0.7102 0.4870 1.1644 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7982(3) 0.4925(3) 1.0465(6) 0.0362(13) Uani 1 1 d . . . . .
H23 H 0.8092 0.5064 0.9473 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8650(3) 0.4698(3) 1.1552(7) 0.0377(13) Uani 1 1 d . . . . .
C25 C 0.8669(3) 0.4584(3) 1.3227(7) 0.0410(14) Uani 1 1 d . . . . .
C26 C 0.9326(4) 0.4345(3) 1.4132(8) 0.0607(19) Uani 1 1 d . . . . .
H26 H 0.9335 0.4270 1.5232 0.073 Uiso 1 1 calc R . . . .
C27 C 0.9961(4) 0.4218(3) 1.3428(10) 0.068(2) Uani 1 1 d . . . . .
H27 H 1.0395 0.4053 1.4047 0.081 Uiso 1 1 calc R . . . .
C28 C 0.9963(4) 0.4331(4) 1.1826(10) 0.067(2) Uani 1 1 d . . . . .
H28 H 1.0400 0.4249 1.1355 0.081 Uiso 1 1 calc R . . . .
C29 C 0.9314(3) 0.4568(3) 1.0896(8) 0.0529(17) Uani 1 1 d . . . . .
H29 H 0.9323 0.4642 0.9800 0.063 Uiso 1 1 calc R . . . .
C30 C 0.8016(4) 0.4691(4) 1.5555(8) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.7518 0.4807 1.5798 0.107 Uiso 1 1 calc GR . . . .
H30B H 0.8403 0.4953 1.6104 0.107 Uiso 1 1 calc GR . . . .
H30C H 0.8125 0.4290 1.5914 0.107 Uiso 1 1 calc GR . . . .
C31 C 0.6279(9) 0.7153(7) 1.0089(18) 0.196(8) Uani 1 1 d . . . . .
H31A H 0.6260 0.7571 1.0320 0.294 Uiso 0.5 1 calc R . P A 1
H31B H 0.6361 0.6934 1.1090 0.294 Uiso 0.5 1 calc R . P A 1
H31C H 0.6695 0.7076 0.9489 0.294 Uiso 0.5 1 calc R . P A 1
H31D H 0.6555 0.7224 1.1158 0.294 Uiso 0.5 1 calc R . P A 2
H31E H 0.6632 0.7167 0.9313 0.294 Uiso 0.5 1 calc R . P A 2
H31F H 0.5890 0.7453 0.9830 0.294 Uiso 0.5 1 calc R . P A 2
C32A C 0.4922(10) 0.7164(10) 1.038(3) 0.127(10) Uani 0.5 1 d . . P A 1
H32A H 0.4415 0.6998 1.0094 0.191 Uiso 0.5 1 calc GR . P A 1
H32B H 0.4888 0.7591 1.0389 0.191 Uiso 0.5 1 calc GR . P A 1
H32C H 0.5141 0.7027 1.1446 0.191 Uiso 0.5 1 calc GR . P A 1
C32B C 0.5226(13) 0.6494(11) 1.135(2) 0.111(7) Uani 0.5 1 d . . P A 2
H32D H 0.4802 0.6756 1.0980 0.166 Uiso 0.5 1 calc GR . P A 2
H32E H 0.5464 0.6612 1.2414 0.166 Uiso 0.5 1 calc GR . P A 2
H32F H 0.5041 0.6093 1.1379 0.166 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.408(4) . ?
Dy1 O2 2.354(4) 3_666 ?
Dy1 O2 2.630(4) . ?
Dy1 O4 2.387(4) . ?
Dy1 O5 2.508(4) . ?
Dy1 O7 2.513(4) . ?
Dy1 O8 2.406(4) . ?
Dy1 O10 2.307(5) . ?
Dy1 O11 2.370(4) . ?
Dy1 C1 2.897(5) . ?
Dy1 C11 2.800(7) . ?
Dy1 C21 2.838(5) . ?
S1A O10 1.457(6) . ?
S1A C31 1.601(14) . ?
S1A C32A 1.67(2) . ?
S1B O10 1.386(6) . ?
S1B C31 1.543(13) . ?
S1B C32B 1.717(18) . ?
O1 C1 1.246(6) . ?
O2 Dy1 2.354(4) 3_666 ?
O2 C1 1.276(6) . ?
O3 C5 1.370(7) . ?
O3 C10 1.420(8) . ?
O4 C11 1.253(8) . ?
O5 C11 1.251(8) . ?
O6 C15 1.354(9) . ?
O6 C20 1.421(9) . ?
O7 C21 1.268(6) . ?
O8 C21 1.262(6) . ?
O9 C25 1.356(7) . ?
O9 C30 1.435(7) . ?
O11 H11A 0.8766 . ?
O11 H11B 0.8756 . ?
C1 C2 1.475(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.316(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.463(7) . ?
C4 C5 1.397(8) . ?
C4 C9 1.391(8) . ?
C5 C6 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.512(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.290(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.464(8) . ?
C14 C15 1.408(10) . ?
C14 C19 1.382(10) . ?
C15 C16 1.394(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(10) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.478(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.321(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.460(7) . ?
C24 C25 1.414(8) . ?
C24 C29 1.389(8) . ?
C25 C26 1.387(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(9) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 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
O1 Dy1 O2 51.14(12) . . ?
O1 Dy1 O5 75.72(15) . . ?
O1 Dy1 O7 144.59(14) . . ?
O1 Dy1 C1 25.04(14) . . ?
O1 Dy1 C11 84.82(18) . . ?
O1 Dy1 C21 156.86(15) . . ?
O2 Dy1 O1 118.21(13) 3_666 . ?
O2 Dy1 O2 67.08(14) 3_666 . ?
O2 Dy1 O4 73.57(15) 3_666 . ?
O2 Dy1 O5 125.47(15) 3_666 . ?
O2 Dy1 O7 81.37(13) 3_666 . ?
O2 Dy1 O8 86.76(14) 3_666 . ?
O2 Dy1 O11 79.17(13) 3_666 . ?
O2 Dy1 C1 26.12(13) . . ?
O2 Dy1 C1 93.17(15) 3_666 . ?
O2 Dy1 C11 99.10(19) 3_666 . ?
O2 Dy1 C11 91.86(16) . . ?
O2 Dy1 C21 84.48(15) 3_666 . ?
O2 Dy1 C21 151.29(14) . . ?
O4 Dy1 O1 90.91(16) . . ?
O4 Dy1 O2 75.79(13) . . ?
O4 Dy1 O5 52.80(16) . . ?
O4 Dy1 O7 123.98(14) . . ?
O4 Dy1 O8 76.21(14) . . ?
O4 Dy1 C1 83.62(15) . . ?
O4 Dy1 C11 26.45(18) . . ?
O4 Dy1 C21 100.62(16) . . ?
O5 Dy1 O2 104.15(13) . . ?
O5 Dy1 O7 118.62(14) . . ?
O5 Dy1 C1 90.29(15) . . ?
O5 Dy1 C11 26.54(17) . . ?
O5 Dy1 C21 95.30(16) . . ?
O7 Dy1 O2 136.54(12) . . ?
O7 Dy1 C1 147.97(14) . . ?
O7 Dy1 C11 123.12(15) . . ?
O7 Dy1 C21 26.53(13) . . ?
O8 Dy1 O1 147.75(14) . . ?
O8 Dy1 O2 146.01(13) . . ?
O8 Dy1 O5 72.95(14) . . ?
O8 Dy1 O7 52.72(12) . . ?
O8 Dy1 C1 159.01(14) . . ?
O8 Dy1 C11 70.44(16) . . ?
O8 Dy1 C21 26.24(14) . . ?
O10 Dy1 O1 77.57(16) . . ?
O10 Dy1 O2 124.18(15) . . ?
O10 Dy1 O2 152.20(17) . 3_666 ?
O10 Dy1 O4 131.77(18) . . ?
O10 Dy1 O5 79.02(19) . . ?
O10 Dy1 O7 74.32(17) . . ?
O10 Dy1 O8 89.09(16) . . ?
O10 Dy1 O11 81.25(17) . . ?
O10 Dy1 C1 100.26(17) . . ?
O10 Dy1 C11 105.3(2) . . ?
O10 Dy1 C21 79.81(17) . . ?
O11 Dy1 O1 81.04(14) . . ?
O11 Dy1 O2 71.54(12) . . ?
O11 Dy1 O4 143.58(14) . . ?
O11 Dy1 O5 152.18(15) . . ?
O11 Dy1 O7 73.84(12) . . ?
O11 Dy1 O8 126.23(13) . . ?
O11 Dy1 C1 74.13(14) . . ?
O11 Dy1 C11 162.74(16) . . ?
O11 Dy1 C21 100.31(15) . . ?
C11 Dy1 C1 88.89(17) . . ?
C11 Dy1 C21 96.59(17) . . ?
C21 Dy1 C1 174.31(16) . . ?
O10 S1A C31 113.3(8) . . ?
O10 S1A C32A 116.0(9) . . ?
C31 S1A C32A 96.0(8) . . ?
O10 S1B C31 121.4(7) . . ?
O10 S1B C32B 100.2(8) . . ?
C31 S1B C32B 111.5(10) . . ?
C1 O1 Dy1 100.0(3) . . ?
Dy1 O2 Dy1 112.93(14) 3_666 . ?
C1 O2 Dy1 88.7(3) . . ?
C1 O2 Dy1 158.2(4) . 3_666 ?
C5 O3 C10 118.3(6) . . ?
C11 O4 Dy1 95.5(4) . . ?
C11 O5 Dy1 89.9(4) . . ?
C15 O6 C20 118.9(7) . . ?
C21 O7 Dy1 91.2(3) . . ?
C21 O8 Dy1 96.3(3) . . ?
C25 O9 C30 119.2(5) . . ?
S1A O10 Dy1 148.2(4) . . ?
S1B O10 Dy1 138.0(4) . . ?
Dy1 O11 H11A 110.9 . . ?
Dy1 O11 H11B 110.4 . . ?
H11A O11 H11B 108.0 . . ?
O1 C1 Dy1 54.9(3) . . ?
O1 C1 O2 120.0(5) . . ?
O1 C1 C2 121.2(5) . . ?
O2 C1 Dy1 65.1(3) . . ?
O2 C1 C2 118.8(5) . . ?
C2 C1 Dy1 173.6(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 115.8 . . ?
C2 C3 C4 128.4(6) . . ?
C4 C3 H3 115.8 . . ?
C5 C4 C3 119.9(5) . . ?
C9 C4 C3 122.6(5) . . ?
C9 C4 C5 117.5(5) . . ?
O3 C5 C4 115.4(5) . . ?
O3 C5 C6 123.3(6) . . ?
C6 C5 C4 121.2(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.3(7) . . ?
C9 C8 H8 120.9 . . ?
C4 C9 H9 119.1 . . ?
C8 C9 C4 121.9(6) . . ?
C8 C9 H9 119.1 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 Dy1 58.1(3) . . ?
O4 C11 C12 117.5(7) . . ?
O5 C11 Dy1 63.6(3) . . ?
O5 C11 O4 121.0(6) . . ?
O5 C11 C12 121.5(6) . . ?
C12 C11 Dy1 169.3(5) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.3(7) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 116.6 . . ?
C12 C13 C14 126.8(7) . . ?
C14 C13 H13 116.6 . . ?
C15 C14 C13 118.7(7) . . ?
C19 C14 C13 122.7(7) . . ?
C19 C14 C15 118.6(6) . . ?
O6 C15 C14 115.8(6) . . ?
O6 C15 C16 125.7(8) . . ?
C16 C15 C14 118.5(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(9) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(9) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.5(8) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 Dy1 62.3(3) . . ?
O7 C21 C22 119.4(5) . . ?
O8 C21 Dy1 57.4(3) . . ?
O8 C21 O7 119.6(5) . . ?
O8 C21 C22 120.9(5) . . ?
C22 C21 Dy1 177.8(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 114.5 . . ?
C22 C23 C24 131.1(5) . . ?
C24 C23 H23 114.5 . . ?
C25 C24 C23 124.9(5) . . ?
C29 C24 C23 118.1(5) . . ?
C29 C24 C25 117.0(5) . . ?
O9 C25 C24 115.5(5) . . ?
O9 C25 C26 124.5(6) . . ?
C26 C25 C24 120.0(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.8(6) . . ?
C28 C29 H29 119.1 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1A C31 H31A 109.5 . . ?
S1A C31 H31B 109.5 . . ?
S1A C31 H31C 109.5 . . ?
S1B C31 H31D 109.5 . . ?
S1B C31 H31E 109.5 . . ?
S1B C31 H31F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
S1A C32A H32A 109.5 . . ?
S1A C32A H32B 109.5 . . ?
S1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
S1B C32B H32D 109.5 . . ?
S1B C32B H32E 109.5 . . ?
S1B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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 O1 C1 O2 -3.5(6) . . . . ?
Dy1 O1 C1 C2 173.9(4) . . . . ?
Dy1 O2 C1 Dy1 173.2(10) 3_666 . . . ?
Dy1 O2 C1 O1 3.2(5) . . . . ?
Dy1 O2 C1 O1 176.4(6) 3_666 . . . ?
Dy1 O2 C1 C2 -1.1(13) 3_666 . . . ?
Dy1 O2 C1 C2 -174.3(4) . . . . ?
Dy1 O4 C11 O5 -9.7(7) . . . . ?
Dy1 O4 C11 C12 168.8(5) . . . . ?
Dy1 O5 C11 O4 9.2(6) . . . . ?
Dy1 O5 C11 C12 -169.3(5) . . . . ?
Dy1 O7 C21 O8 -4.3(5) . . . . ?
Dy1 O7 C21 C22 178.5(5) . . . . ?
Dy1 O8 C21 O7 4.5(6) . . . . ?
Dy1 O8 C21 C22 -178.3(5) . . . . ?
Dy1 C11 C12 C13 -118(3) . . . . ?
O1 C1 C2 C3 0.7(9) . . . . ?
O2 C1 C2 C3 178.1(5) . . . . ?
O3 C5 C6 C7 179.3(6) . . . . ?
O4 C11 C12 C13 179.0(6) . . . . ?
O5 C11 C12 C13 -2.5(10) . . . . ?
O6 C15 C16 C17 -178.9(7) . . . . ?
O7 C21 C22 C23 167.2(6) . . . . ?
O8 C21 C22 C23 -10.0(9) . . . . ?
O9 C25 C26 C27 -179.5(7) . . . . ?
C1 C2 C3 C4 -179.5(5) . . . . ?
C2 C3 C4 C5 -163.7(6) . . . . ?
C2 C3 C4 C9 16.6(10) . . . . ?
C3 C4 C5 O3 1.2(8) . . . . ?
C3 C4 C5 C6 -180.0(5) . . . . ?
C3 C4 C9 C8 -179.7(6) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C5 C4 C9 C8 0.6(9) . . . . ?
C5 C6 C7 C8 -1.3(11) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 C4 -1.3(10) . . . . ?
C9 C4 C5 O3 -179.1(5) . . . . ?
C9 C4 C5 C6 -0.3(9) . . . . ?
C10 O3 C5 C4 -179.9(6) . . . . ?
C10 O3 C5 C6 1.4(9) . . . . ?
C11 C12 C13 C14 176.2(6) . . . . ?
C12 C13 C14 C15 155.0(7) . . . . ?
C12 C13 C14 C19 -26.5(10) . . . . ?
C13 C14 C15 O6 -4.1(9) . . . . ?
C13 C14 C15 C16 176.3(6) . . . . ?
C13 C14 C19 C18 -176.2(6) . . . . ?
C14 C15 C16 C17 0.7(11) . . . . ?
C15 C14 C19 C18 2.3(10) . . . . ?
C15 C16 C17 C18 1.0(12) . . . . ?
C16 C17 C18 C19 -1.0(13) . . . . ?
C17 C18 C19 C14 -0.7(11) . . . . ?
C19 C14 C15 O6 177.3(6) . . . . ?
C19 C14 C15 C16 -2.2(9) . . . . ?
C20 O6 C15 C14 173.7(6) . . . . ?
C20 O6 C15 C16 -6.8(11) . . . . ?
C21 C22 C23 C24 -174.6(6) . . . . ?
C22 C23 C24 C25 -14.2(10) . . . . ?
C22 C23 C24 C29 163.9(6) . . . . ?
C23 C24 C25 O9 -3.0(9) . . . . ?
C23 C24 C25 C26 177.3(6) . . . . ?
C23 C24 C29 C28 -177.6(6) . . . . ?
C24 C25 C26 C27 0.1(11) . . . . ?
C25 C24 C29 C28 0.7(10) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C24 0.2(12) . . . . ?
C29 C24 C25 O9 178.8(5) . . . . ?
C29 C24 C25 C26 -0.9(9) . . . . ?
C30 O9 C25 C24 -172.8(6) . . . . ?
C30 O9 C25 C26 6.8(10) . . . . ?
C31 S1A O10 Dy1 -101.5(8) . . . . ?
C31 S1B O10 Dy1 110.1(9) . . . . ?
C32A S1A O10 Dy1 148.8(10) . . . . ?
C32B S1B O10 Dy1 -126.8(10) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_original_sample_id FM105
_olex2_submission_special_instructions 'No special instructions were received'



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

data_FM4
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw62
_database_code_depnum_ccdc_archive 'CCDC 1529794'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 Nd O10 S'
_chemical_formula_sum            'C32 H33 Nd O10 S'
_chemical_formula_weight         753.88
_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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.70450(10)
_cell_length_b                   13.4545(3)
_cell_length_c                   16.0890(3)
_cell_angle_alpha                83.4560(10)
_cell_angle_beta                 81.0410(10)
_cell_angle_gamma                88.2160(10)
_cell_volume                     1636.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_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    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5969
_reflns_number_total             6680
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: H12(0.2156)
 Fixed Y: H12(0.8347)
 Fixed Z: H12(0.3804)
3.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.75416(2) 0.95031(2) 0.47591(2) 0.02018(5) Uani 1 1 d . . . . .
S1 S 0.91620(12) 0.71810(6) 0.56877(5) 0.0493(2) Uani 1 1 d . . . . .
O1 O 0.9406(2) 0.94003(14) 0.33374(11) 0.0332(4) Uani 1 1 d . . . . .
O2 O 1.0687(2) 1.02486(14) 0.41503(10) 0.0287(4) Uani 1 1 d . . . . .
O3 O 1.2389(3) 1.04206(18) -0.11108(12) 0.0498(6) Uani 1 1 d . . . . .
O4 O 0.6282(2) 0.82318(14) 0.40047(12) 0.0355(4) Uani 1 1 d . . . . .
O5 O 0.4356(2) 0.94047(13) 0.43623(11) 0.0290(4) Uani 1 1 d . . . . .
O6 O 0.2742(3) 0.41957(16) 0.22530(17) 0.0593(7) Uani 1 1 d . . . . .
O7 O 0.5826(2) 0.84125(13) 0.58909(11) 0.0320(4) Uani 1 1 d . . . . .
O8 O 0.6948(2) 1.10124(15) 0.38680(12) 0.0406(5) Uani 1 1 d . . . . .
O9 O 0.2860(4) 0.48901(18) 0.98072(16) 0.0664(7) Uani 1 1 d . . . . .
O10 O 0.9391(2) 0.79985(14) 0.49559(12) 0.0378(5) Uani 1 1 d . . . . .
C1 C 1.0571(3) 0.99891(19) 0.34179(15) 0.0245(5) Uani 1 1 d . . . . .
C2 C 1.1797(3) 1.0420(2) 0.26778(16) 0.0294(6) Uani 1 1 d . . . . .
H2 H 1.2659 1.0857 0.2752 0.035 Uiso 1 1 calc R . . . .
C3 C 1.1684(3) 1.0190(2) 0.19047(16) 0.0294(6) Uani 1 1 d . . . . .
H3 H 1.0865 0.9707 0.1877 0.035 Uiso 1 1 calc R . . . .
C4 C 1.2678(3) 1.0597(2) 0.10936(15) 0.0275(5) Uani 1 1 d . . . . .
C5 C 1.2190(3) 1.0328(2) 0.03540(15) 0.0312(6) Uani 1 1 d . . . . .
H5 H 1.1299 0.9868 0.0389 0.037 Uiso 1 1 calc R . . . .
C6 C 1.3011(3) 1.0736(2) -0.04354(16) 0.0327(6) Uani 1 1 d . . . . .
C7 C 1.4353(4) 1.1404(2) -0.04933(17) 0.0364(6) Uani 1 1 d . . . . .
H7 H 1.4911 1.1679 -0.1020 0.044 Uiso 1 1 calc R . . . .
C8 C 1.4863(4) 1.1663(2) 0.02409(18) 0.0380(7) Uani 1 1 d . . . . .
H8 H 1.5773 1.2112 0.0202 0.046 Uiso 1 1 calc R . . . .
C9 C 1.4053(4) 1.1269(2) 0.10266(17) 0.0338(6) Uani 1 1 d . . . . .
H9 H 1.4419 1.1449 0.1512 0.041 Uiso 1 1 calc R . . . .
C10 C 1.3217(5) 1.0802(3) -0.19413(18) 0.0606(10) Uani 1 1 d . . . . .
H10A H 1.2666 1.0527 -0.2358 0.091 Uiso 1 1 calc R . . . .
H10B H 1.3100 1.1518 -0.2011 0.091 Uiso 1 1 calc R . . . .
H10C H 1.4441 1.0618 -0.2011 0.091 Uiso 1 1 calc R . . . .
C11 C 0.4753(3) 0.85793(19) 0.40537(15) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.3366(3) 0.8040(2) 0.37501(17) 0.0301(6) Uani 1 1 d . . . . .
H12 H 0.2156 0.8347 0.3804 0.049(9) Uiso 1 1 d . . . . .
C13 C 0.3724(4) 0.7229(2) 0.33665(19) 0.0344(6) Uani 1 1 d . . . . .
H13 H 0.488(4) 0.698(2) 0.3288(18) 0.041(8) Uiso 1 1 d . . . . .
C14 C 0.2487(4) 0.6612(2) 0.30478(18) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.0729(4) 0.6885(2) 0.3019(2) 0.0475(8) Uani 1 1 d . . . . .
H15 H 0.0290 0.7490 0.3198 0.057 Uiso 1 1 calc R . . . .
C16 C -0.0346(4) 0.6253(3) 0.2725(2) 0.0513(9) Uani 1 1 d . . . . .
H16 H -0.1512 0.6442 0.2707 0.062 Uiso 1 1 calc R . . . .
C17 C 0.0252(4) 0.5346(2) 0.24564(19) 0.0425(7) Uani 1 1 d . . . . .
H17 H -0.0502 0.4931 0.2261 0.051 Uiso 1 1 calc R . . . .
C18 C 0.1983(4) 0.5066(2) 0.24816(18) 0.0376(7) Uani 1 1 d . . . . .
C19 C 0.3075(4) 0.5702(2) 0.27812(18) 0.0374(7) Uani 1 1 d . . . . .
H19 H 0.4239 0.5510 0.2803 0.045 Uiso 1 1 calc R . . . .
C20 C 0.1752(5) 0.3552(3) 0.1859(3) 0.0635(10) Uani 1 1 d . . . . .
H20A H 0.2443 0.2967 0.1731 0.095 Uiso 1 1 calc R . . . .
H20B H 0.0697 0.3357 0.2236 0.095 Uiso 1 1 calc R . . . .
H20C H 0.1452 0.3901 0.1345 0.095 Uiso 1 1 calc R . . . .
C21 C 0.4306(3) 0.84255(19) 0.63134(16) 0.0273(5) Uani 1 1 d . . . . .
C22 C 0.3985(3) 0.77306(19) 0.71118(16) 0.0293(6) Uani 1 1 d . . . . .
H22 H 0.4755 0.7195 0.7193 0.035 Uiso 1 1 calc R . . . .
C23 C 0.2632(3) 0.7859(2) 0.77057(16) 0.0308(6) Uani 1 1 d . . . . .
H23 H 0.1869 0.8383 0.7577 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2168(3) 0.7289(2) 0.85417(17) 0.0313(6) Uani 1 1 d . . . . .
C25 C 0.1003(4) 0.7728(2) 0.91413(19) 0.0429(7) Uani 1 1 d . . . . .
H25 H 0.0539 0.8362 0.9007 0.051 Uiso 1 1 calc R . . . .
C26 C 0.0523(4) 0.7226(3) 0.9942(2) 0.0546(9) Uani 1 1 d . . . . .
H26 H -0.0247 0.7529 1.0345 0.066 Uiso 1 1 calc R . . . .
C27 C 0.1175(4) 0.6292(3) 1.0139(2) 0.0557(9) Uani 1 1 d . . . . .
H27 H 0.0846 0.5958 1.0677 0.067 Uiso 1 1 calc R . . . .
C28 C 0.2326(4) 0.5835(2) 0.95429(19) 0.0434(7) Uani 1 1 d . . . . .
C29 C 0.2845(4) 0.6333(2) 0.87443(17) 0.0342(6) Uani 1 1 d . . . . .
H29 H 0.3637 0.6034 0.8347 0.041 Uiso 1 1 calc R . . . .
C30 C 0.3916(6) 0.4343(3) 0.9212(3) 0.0771(12) Uani 1 1 d . . . . .
H30A H 0.4192 0.3696 0.9481 0.116 Uiso 1 1 calc R . . . .
H30B H 0.3288 0.4264 0.8753 0.116 Uiso 1 1 calc R . . . .
H30C H 0.4983 0.4698 0.8996 0.116 Uiso 1 1 calc R . . . .
C31 C 1.1212(6) 0.6523(3) 0.5590(3) 0.0812(13) Uani 1 1 d . . . . .
H31A H 1.1470 0.6301 0.5037 0.122 Uiso 1 1 calc GR . . . .
H31B H 1.1148 0.5954 0.6012 0.122 Uiso 1 1 calc GR . . . .
H31C H 1.2123 0.6958 0.5668 0.122 Uiso 1 1 calc GR . . . .
C32 C 0.7851(6) 0.6288(3) 0.5354(3) 0.0832(13) Uani 1 1 d . . . . .
H32A H 0.6710 0.6573 0.5302 0.125 Uiso 1 1 calc GR . . . .
H32B H 0.7734 0.5707 0.5763 0.125 Uiso 1 1 calc GR . . . .
H32C H 0.8401 0.6101 0.4815 0.125 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd1 4.0855(3) 2_676 ?
Nd1 O1 2.5202(17) . ?
Nd1 O2 2.6506(17) . ?
Nd1 O2 2.4416(16) 2_776 ?
Nd1 O4 2.5067(17) . ?
Nd1 O5 2.4477(17) 2_676 ?
Nd1 O5 2.6414(17) . ?
Nd1 O7 2.4451(17) . ?
Nd1 O8 2.4229(18) . ?
Nd1 O10 2.4583(18) . ?
Nd1 C1 2.956(2) . ?
Nd1 C11 2.949(2) . ?
S1 O10 1.510(2) . ?
S1 C31 1.781(4) . ?
S1 C32 1.773(4) . ?
O1 C1 1.246(3) . ?
O2 Nd1 2.4416(15) 2_776 ?
O2 C1 1.283(3) . ?
O3 C6 1.368(3) . ?
O3 C10 1.434(3) . ?
O4 C11 1.248(3) . ?
O5 Nd1 2.4478(17) 2_676 ?
O5 C11 1.277(3) . ?
O6 C18 1.355(4) . ?
O6 C20 1.432(4) . ?
O7 C21 1.260(3) . ?
O8 C21 1.258(3) 2_676 ?
O9 C28 1.365(4) . ?
O9 C30 1.415(5) . ?
C1 C2 1.474(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.463(4) . ?
C4 C5 1.391(3) . ?
C4 C9 1.398(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.483(3) . ?
C12 H12 1.003(3) . ?
C12 C13 1.315(4) . ?
C13 H13 0.94(3) . ?
C13 C14 1.470(4) . ?
C14 C15 1.399(4) . ?
C14 C19 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 C19 1.393(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O8 1.258(3) 2_676 ?
C21 C22 1.492(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.321(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.469(3) . ?
C24 C25 1.383(4) . ?
C24 C29 1.396(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(5) . ?
C28 C29 1.386(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 Nd1 Nd1 127.73(4) . 2_676 ?
O1 Nd1 O2 50.05(5) . . ?
O1 Nd1 O5 100.97(5) . . ?
O1 Nd1 C1 24.70(6) . . ?
O1 Nd1 C11 86.23(6) . . ?
O2 Nd1 Nd1 114.46(4) 2_776 2_676 ?
O2 Nd1 Nd1 138.42(4) . 2_676 ?
O2 Nd1 O1 111.93(6) 2_776 . ?
O2 Nd1 O2 66.22(6) 2_776 . ?
O2 Nd1 O4 145.10(6) 2_776 . ?
O2 Nd1 O5 146.91(5) 2_776 . ?
O2 Nd1 O5 77.71(6) 2_776 2_676 ?
O2 Nd1 O7 83.98(6) 2_776 . ?
O2 Nd1 O10 72.38(6) 2_776 . ?
O2 Nd1 C1 25.74(6) . . ?
O2 Nd1 C1 90.81(6) 2_776 . ?
O2 Nd1 C11 135.70(6) . . ?
O2 Nd1 C11 155.17(6) 2_776 . ?
O4 Nd1 Nd1 84.25(4) . 2_676 ?
O4 Nd1 O1 70.72(6) . . ?
O4 Nd1 O2 119.73(6) . . ?
O4 Nd1 O5 50.40(5) . . ?
O4 Nd1 C1 95.36(6) . . ?
O4 Nd1 C11 24.79(6) . . ?
O5 Nd1 Nd1 38.25(4) 2_676 2_676 ?
O5 Nd1 Nd1 35.01(4) . 2_676 ?
O5 Nd1 O1 144.68(6) 2_676 . ?
O5 Nd1 O2 141.33(5) . . ?
O5 Nd1 O2 113.95(6) 2_676 . ?
O5 Nd1 O4 121.37(6) 2_676 . ?
O5 Nd1 O5 73.27(6) 2_676 . ?
O5 Nd1 O10 138.18(6) 2_676 . ?
O5 Nd1 C1 120.13(6) . . ?
O5 Nd1 C1 130.26(7) 2_676 . ?
O5 Nd1 C11 25.66(6) . . ?
O5 Nd1 C11 97.46(6) 2_676 . ?
O7 Nd1 Nd1 68.70(4) . 2_676 ?
O7 Nd1 O1 139.55(6) . . ?
O7 Nd1 O2 145.64(5) . . ?
O7 Nd1 O4 75.65(6) . . ?
O7 Nd1 O5 73.30(6) . 2_676 ?
O7 Nd1 O5 72.81(6) . . ?
O7 Nd1 O10 75.08(6) . . ?
O7 Nd1 C1 154.18(6) . . ?
O7 Nd1 C11 71.37(6) . . ?
O8 Nd1 Nd1 66.75(4) . 2_676 ?
O8 Nd1 O1 73.15(6) . . ?
O8 Nd1 O2 75.48(6) . . ?
O8 Nd1 O2 114.55(7) . 2_776 ?
O8 Nd1 O4 99.72(7) . . ?
O8 Nd1 O5 72.08(6) . 2_676 ?
O8 Nd1 O5 71.01(6) . . ?
O8 Nd1 O7 135.45(6) . . ?
O8 Nd1 O10 147.68(7) . . ?
O8 Nd1 C1 69.40(6) . . ?
O8 Nd1 C11 86.25(7) . . ?
O10 Nd1 Nd1 141.75(5) . 2_676 ?
O10 Nd1 O1 75.11(6) . . ?
O10 Nd1 O2 79.67(6) . . ?
O10 Nd1 O4 75.12(6) . . ?
O10 Nd1 O5 121.60(6) . . ?
O10 Nd1 C1 79.23(7) . . ?
O10 Nd1 C11 97.65(7) . . ?
C1 Nd1 Nd1 135.38(4) . 2_676 ?
C11 Nd1 Nd1 59.67(5) . 2_676 ?
C11 Nd1 C1 110.00(7) . . ?
O10 S1 C31 104.12(16) . . ?
O10 S1 C32 103.92(17) . . ?
C32 S1 C31 99.3(2) . . ?
C1 O1 Nd1 97.61(14) . . ?
Nd1 O2 Nd1 113.78(6) 2_776 . ?
C1 O2 Nd1 149.93(15) . 2_776 ?
C1 O2 Nd1 90.53(14) . . ?
C6 O3 C10 117.4(2) . . ?
C11 O4 Nd1 97.84(15) . . ?
Nd1 O5 Nd1 106.73(6) 2_676 . ?
C11 O5 Nd1 153.55(16) . 2_676 ?
C11 O5 Nd1 90.74(14) . . ?
C18 O6 C20 118.3(3) . . ?
C21 O7 Nd1 136.41(16) . . ?
C21 O8 Nd1 141.02(17) 2_676 . ?
C28 O9 C30 118.3(3) . . ?
S1 O10 Nd1 127.35(11) . . ?
O1 C1 Nd1 57.69(12) . . ?
O1 C1 O2 120.0(2) . . ?
O1 C1 C2 121.0(2) . . ?
O2 C1 Nd1 63.73(12) . . ?
O2 C1 C2 119.0(2) . . ?
C2 C1 Nd1 166.32(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 115.7 . . ?
C2 C3 C4 128.6(3) . . ?
C4 C3 H3 115.7 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 C9 118.5(2) . . ?
C9 C4 C3 123.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
O3 C6 C5 115.2(2) . . ?
O3 C6 C7 125.0(2) . . ?
C7 C6 C5 119.9(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 Nd1 57.37(13) . . ?
O4 C11 O5 120.8(2) . . ?
O4 C11 C12 120.4(2) . . ?
O5 C11 Nd1 63.60(12) . . ?
O5 C11 C12 118.8(2) . . ?
C12 C11 Nd1 175.21(18) . . ?
C11 C12 H12 117.6(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 120.7(2) . . ?
C12 C13 H13 119.3(18) . . ?
C12 C13 C14 127.5(3) . . ?
C14 C13 H13 113.2(18) . . ?
C15 C14 C13 123.4(3) . . ?
C19 C14 C13 118.4(3) . . ?
C19 C14 C15 118.2(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
O6 C18 C17 125.6(3) . . ?
O6 C18 C19 115.3(3) . . ?
C17 C18 C19 119.0(3) . . ?
C14 C19 C18 122.1(3) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 C22 116.9(2) . . ?
O8 C21 O7 125.8(2) 2_676 . ?
O8 C21 C22 117.3(2) 2_676 . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 115.5 . . ?
C22 C23 C24 128.9(2) . . ?
C24 C23 H23 115.5 . . ?
C25 C24 C23 117.7(2) . . ?
C25 C24 C29 119.6(2) . . ?
C29 C24 C23 122.6(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
O9 C28 C27 115.1(3) . . ?
O9 C28 C29 124.8(3) . . ?
C27 C28 C29 120.2(3) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 C24 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Nd1 O1 C1 O2 14.2(2) . . . . ?
Nd1 O1 C1 C2 -164.0(2) . . . . ?
Nd1 O2 C1 Nd1 145.1(3) 2_776 . . . ?
Nd1 O2 C1 O1 -13.4(2) . . . . ?
Nd1 O2 C1 O1 131.8(3) 2_776 . . . ?
Nd1 O2 C1 C2 164.9(2) . . . . ?
Nd1 O2 C1 C2 -50.0(4) 2_776 . . . ?
Nd1 O4 C11 O5 5.2(3) . . . . ?
Nd1 O4 C11 C12 -175.0(2) . . . . ?
Nd1 O5 C11 Nd1 -132.3(3) 2_676 . . . ?
Nd1 O5 C11 O4 -4.9(2) . . . . ?
Nd1 O5 C11 O4 -137.2(3) 2_676 . . . ?
Nd1 O5 C11 C12 43.1(5) 2_676 . . . ?
Nd1 O5 C11 C12 175.3(2) . . . . ?
Nd1 O7 C21 O8 14.9(4) . . . 2_676 ?
Nd1 O7 C21 C22 -163.28(17) . . . . ?
Nd1 C1 C2 C3 -80.2(8) . . . . ?
O1 C1 C2 C3 0.1(4) . . . . ?
O2 C1 C2 C3 -178.1(2) . . . . ?
O3 C6 C7 C8 -179.9(3) . . . . ?
O4 C11 C12 C13 -5.1(4) . . . . ?
O5 C11 C12 C13 174.6(3) . . . . ?
O6 C18 C19 C14 -179.2(3) . . . . ?
O7 C21 C22 C23 162.0(3) . . . . ?
O8 C21 C22 C23 -16.4(4) 2_676 . . . ?
O9 C28 C29 C24 178.2(3) . . . . ?
C1 C2 C3 C4 174.7(2) . . . . ?
C2 C3 C4 C5 -172.5(3) . . . . ?
C2 C3 C4 C9 5.2(4) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C3 C4 C9 C8 -176.4(3) . . . . ?
C4 C5 C6 O3 -179.0(2) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C4 C9 C8 1.3(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C9 C4 C5 C6 -1.8(4) . . . . ?
C10 O3 C6 C5 -178.7(3) . . . . ?
C10 O3 C6 C7 1.1(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 8.3(5) . . . . ?
C12 C13 C14 C19 -170.1(3) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C13 C14 C19 C18 179.1(3) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C14 C19 C18 0.6(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 O6 178.8(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C20 O6 C18 C17 7.7(5) . . . . ?
C20 O6 C18 C19 -173.7(3) . . . . ?
C21 C22 C23 C24 -176.4(3) . . . . ?
C22 C23 C24 C25 161.8(3) . . . . ?
C22 C23 C24 C29 -18.7(5) . . . . ?
C23 C24 C25 C26 -179.7(3) . . . . ?
C23 C24 C29 C28 -179.0(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C24 C29 C28 0.5(4) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 O9 -178.6(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C24 -1.4(5) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C30 O9 C28 C27 174.7(3) . . . . ?
C30 O9 C28 C29 -4.9(5) . . . . ?
C31 S1 O10 Nd1 -164.6(2) . . . . ?
C32 S1 O10 Nd1 91.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'



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

data_FM100
_audit_block_doi                 10.5517/ccdc.csd.cc1nbwb6
_database_code_depnum_ccdc_archive 'CCDC 1529798'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 Nd O11 S'
_chemical_formula_sum            'C32 H35 Nd O11 S'
_chemical_formula_weight         771.90
_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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.474(3)
_cell_length_b                   22.530(4)
_cell_length_c                   8.4222(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.658(7)
_cell_angle_gamma                90
_cell_volume                     3277.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29947
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.951
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       "φ and ω scans'_diffrn_reflns_limit_h_max"
_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                5165
_reflns_number_total             6667
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+5.7842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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. Others
 Fixed Sof: S1A(0.5) S1B(0.5) H31A(0.5) H31C(0.5) H31B(0.5) H31F(0.5)
 H31E(0.5) H31D(0.5) C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C32B(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5)
3.a Rotating group:
 O11(H11A,H11B)
3.b Me refined with riding coordinates:
 C31(H31A,H31C,H31B), C31(H31F,H31E,H31D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
  C19(H19)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C32A(H32A,H32B,
 H32C), C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.55737(2) 0.55951(2) 0.67356(3) 0.03324(8) Uani 1 1 d . . . . .
S1A S 0.5490(3) 0.69816(14) 0.9155(4) 0.0838(11) Uani 0.5 1 d . . P A 1
S1B S 0.5914(2) 0.65649(17) 1.0130(4) 0.0820(10) Uani 0.5 1 d . . P A 2
O1 O 0.46480(19) 0.63170(14) 0.5244(4) 0.0542(9) Uani 1 1 d . . . . .
O2 O 0.54886(17) 0.45679(12) 0.5822(4) 0.0372(7) Uani 1 1 d . . . . .
O3 O 0.3240(2) 0.79186(15) 0.2840(5) 0.0670(11) Uani 1 1 d . . . . .
O7 O 0.60024(17) 0.51070(15) 0.9471(4) 0.0447(8) Uani 1 1 d . . . . .
O8 O 0.69134(17) 0.53624(15) 0.8088(4) 0.0482(8) Uani 1 1 d . . . . .
O9 O 0.80646(19) 0.46997(17) 1.3865(4) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.6451(2) 0.63577(16) 0.5701(5) 0.0614(10) Uani 1 1 d . . . . .
O5 O 0.6355(2) 0.55031(17) 0.4506(4) 0.0593(10) Uani 1 1 d . . . . .
O6 O 0.7949(2) 0.77952(19) 0.3496(6) 0.0782(12) Uani 1 1 d . . . . .
O10 O 0.5522(3) 0.63672(17) 0.8650(5) 0.0812(13) Uani 1 1 d . . . . .
O11 O 0.43762(16) 0.52584(14) 0.7663(4) 0.0419(7) Uani 1 1 d . . . . .
H11A H 0.4466 0.5139 0.8675 0.063 Uiso 1 1 d GR . . . .
H11B H 0.4171 0.4957 0.7076 0.063 Uiso 1 1 d GR . . . .
C1 C 0.4295(2) 0.59729(19) 0.4214(5) 0.0357(10) Uani 1 1 d . . . . .
C2 C 0.3617(2) 0.6174(2) 0.3088(5) 0.0388(10) Uani 1 1 d . . . . .
H2 H 0.3361 0.5906 0.2352 0.047 Uiso 1 1 calc R . . . .
C3 C 0.3366(3) 0.6727(2) 0.3100(5) 0.0407(11) Uani 1 1 d . . . . .
H3 H 0.3637 0.6976 0.3866 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2712(2) 0.6993(2) 0.2054(5) 0.0377(10) Uani 1 1 d . . . . .
C5 C 0.2656(3) 0.7615(2) 0.1947(6) 0.0457(12) Uani 1 1 d . . . . .
C6 C 0.2035(3) 0.7877(2) 0.0975(7) 0.0589(14) Uani 1 1 d . . . . .
H6 H 0.1998 0.8289 0.0920 0.071 Uiso 1 1 calc R . . . .
C7 C 0.1479(3) 0.7538(3) 0.0103(7) 0.0637(16) Uani 1 1 d . . . . .
H7 H 0.1067 0.7720 -0.0544 0.076 Uiso 1 1 calc R . . . .
C8 C 0.1520(3) 0.6928(3) 0.0168(7) 0.0631(15) Uani 1 1 d . . . . .
H8 H 0.1141 0.6697 -0.0434 0.076 Uiso 1 1 calc R . . . .
C9 C 0.2133(3) 0.6664(2) 0.1143(6) 0.0500(12) Uani 1 1 d . . . . .
H9 H 0.2159 0.6252 0.1189 0.060 Uiso 1 1 calc R . . . .
C10 C 0.3213(4) 0.8549(2) 0.2813(8) 0.0770(19) Uani 1 1 d . . . . .
H10A H 0.3237 0.8687 0.1744 0.116 Uiso 1 1 calc GR . . . .
H10B H 0.3644 0.8704 0.3534 0.116 Uiso 1 1 calc GR . . . .
H10C H 0.2739 0.8681 0.3144 0.116 Uiso 1 1 calc GR . . . .
C21 C 0.6715(2) 0.51572(19) 0.9353(5) 0.0344(10) Uani 1 1 d . . . . .
C22 C 0.7303(2) 0.49563(19) 1.0696(5) 0.0366(10) Uani 1 1 d . . . . .
H22 H 0.7151 0.4864 1.1679 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8041(2) 0.4905(2) 1.0524(5) 0.0390(10) Uani 1 1 d . . . . .
H23 H 0.8156 0.5035 0.9539 0.047 Uiso 1 1 calc R . . . .
C24 C 0.8709(2) 0.4678(2) 1.1622(5) 0.0378(10) Uani 1 1 d . . . . .
C25 C 0.8719(3) 0.4566(2) 1.3266(6) 0.0425(11) Uani 1 1 d . . . . .
C26 C 0.9380(3) 0.4328(3) 1.4162(7) 0.0614(15) Uani 1 1 d . . . . .
H26 H 0.9385 0.4245 1.5245 0.074 Uiso 1 1 calc R . . . .
C27 C 1.0022(3) 0.4213(3) 1.3471(8) 0.0707(17) Uani 1 1 d . . . . .
H27 H 1.0461 0.4055 1.4091 0.085 Uiso 1 1 calc R . . . .
C28 C 1.0029(3) 0.4327(3) 1.1894(8) 0.0689(17) Uani 1 1 d . . . . .
H28 H 1.0470 0.4249 1.1432 0.083 Uiso 1 1 calc R . . . .
C29 C 0.9379(3) 0.4557(2) 1.0983(7) 0.0540(13) Uani 1 1 d . . . . .
H29 H 0.9389 0.4635 0.9902 0.065 Uiso 1 1 calc R . . . .
C30 C 0.8057(4) 0.4662(3) 1.5554(6) 0.0737(18) Uani 1 1 d . . . . .
H30A H 0.7566 0.4798 1.5793 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.8463 0.4905 1.6108 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.8136 0.4257 1.5896 0.111 Uiso 1 1 calc GR . . . .
C11 C 0.6672(3) 0.5993(3) 0.4748(6) 0.0521(13) Uani 1 1 d . . . . .
C12 C 0.7342(3) 0.6135(3) 0.3882(6) 0.0574(14) Uani 1 1 d . . . . .
H12 H 0.7515 0.5845 0.3233 0.069 Uiso 1 1 calc R . . . .
C13 C 0.7683(3) 0.6638(2) 0.4003(6) 0.0540(13) Uani 1 1 d . . . . .
H13 H 0.7484 0.6922 0.4631 0.065 Uiso 1 1 calc R . . . .
C14 C 0.8354(3) 0.6816(3) 0.3260(6) 0.0508(13) Uani 1 1 d . . . . .
C15 C 0.8485(3) 0.7423(3) 0.3065(6) 0.0580(14) Uani 1 1 d . . . . .
C16 C 0.9136(4) 0.7599(3) 0.2430(7) 0.0745(19) Uani 1 1 d . . . . .
H16 H 0.9231 0.8001 0.2291 0.089 Uiso 1 1 calc R . . . .
C17 C 0.9636(4) 0.7188(4) 0.2008(7) 0.082(2) Uani 1 1 d . . . . .
H17 H 1.0074 0.7314 0.1597 0.099 Uiso 1 1 calc R . . . .
C18 C 0.9516(3) 0.6596(4) 0.2172(7) 0.0777(19) Uani 1 1 d . . . . .
H18 H 0.9864 0.6320 0.1874 0.093 Uiso 1 1 calc R . . . .
C19 C 0.8866(3) 0.6412(3) 0.2789(6) 0.0618(15) Uani 1 1 d . . . . .
H19 H 0.8773 0.6009 0.2888 0.074 Uiso 1 1 calc R . . . .
C20 C 0.8074(4) 0.8419(3) 0.3486(9) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.8118 0.8545 0.2415 0.133 Uiso 1 1 calc GR . . . .
H20B H 0.8543 0.8513 0.4190 0.133 Uiso 1 1 calc GR . . . .
H20C H 0.7646 0.8618 0.3846 0.133 Uiso 1 1 calc GR . . . .
C31 C 0.6265(7) 0.7202(5) 1.0286(15) 0.196(6) Uani 1 1 d . . . . .
H31A H 0.6207 0.7610 1.0576 0.293 Uiso 0.5 1 calc R . P A 1
H31C H 0.6351 0.6963 1.1240 0.293 Uiso 0.5 1 calc R . P A 1
H31B H 0.6699 0.7165 0.9716 0.293 Uiso 0.5 1 calc R . P A 1
H31F H 0.6511 0.7266 1.1370 0.293 Uiso 0.5 1 calc R . P A 2
H31E H 0.6640 0.7243 0.9569 0.293 Uiso 0.5 1 calc R . P A 2
H31D H 0.5860 0.7489 1.0016 0.293 Uiso 0.5 1 calc R . P A 2
C32A C 0.4911(8) 0.7171(8) 1.043(3) 0.145(9) Uani 0.5 1 d . . P A 1
H32A H 0.4429 0.7311 0.9856 0.218 Uiso 0.5 1 calc GR . P A 1
H32B H 0.5148 0.7481 1.1122 0.218 Uiso 0.5 1 calc GR . P A 1
H32C H 0.4818 0.6833 1.1071 0.218 Uiso 0.5 1 calc GR . P A 1
C32B C 0.5247(9) 0.6489(8) 1.136(2) 0.111(5) Uani 0.5 1 d . . P A 2
H32D H 0.4783 0.6695 1.0913 0.166 Uiso 0.5 1 calc GR . P A 2
H32E H 0.5443 0.6652 1.2392 0.166 Uiso 0.5 1 calc GR . P A 2
H32F H 0.5133 0.6075 1.1470 0.166 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.496(3) . ?
Nd1 O2 2.436(3) . ?
Nd1 O2 2.649(3) 3_666 ?
Nd1 O7 2.561(3) . ?
Nd1 O8 2.500(3) . ?
Nd1 O4 2.543(3) . ?
Nd1 O5 2.491(3) . ?
Nd1 O10 2.383(4) . ?
Nd1 O11 2.461(3) . ?
Nd1 C1 2.967(4) . ?
Nd1 C21 2.913(4) . ?
Nd1 C11 2.874(5) . ?
S1A O10 1.452(5) . ?
S1A C31 1.612(11) . ?
S1A C32A 1.641(18) . ?
S1B O10 1.401(5) . ?
S1B C31 1.559(10) . ?
S1B C32B 1.678(14) . ?
O1 C1 1.254(5) . ?
O2 Nd1 2.649(3) 3_666 ?
O2 C1 1.278(5) 3_666 ?
O3 C5 1.357(6) . ?
O3 C10 1.421(6) . ?
O7 C21 1.270(5) . ?
O8 C21 1.257(5) . ?
O9 C25 1.352(6) . ?
O9 C30 1.427(6) . ?
O4 C11 1.250(6) . ?
O5 C11 1.238(6) . ?
O6 C15 1.348(7) . ?
O6 C20 1.422(7) . ?
O11 H11A 0.8847 . ?
O11 H11B 0.8832 . ?
C1 O2 1.278(5) 3_666 ?
C1 C2 1.472(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.322(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.463(6) . ?
C4 C5 1.406(6) . ?
C4 C9 1.388(6) . ?
C5 C6 1.390(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 C22 1.480(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.324(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.467(6) . ?
C24 C25 1.405(6) . ?
C24 C29 1.388(6) . ?
C25 C26 1.389(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(7) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C11 C12 1.504(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.277(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.465(7) . ?
C14 C15 1.400(7) . ?
C14 C19 1.376(7) . ?
C15 C16 1.385(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31F 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31D 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 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
O1 Nd1 O2 50.16(9) . 3_666 ?
O1 Nd1 O7 144.33(11) . . ?
O1 Nd1 O8 149.04(11) . . ?
O1 Nd1 O4 76.45(12) . . ?
O1 Nd1 C1 24.67(11) . . ?
O1 Nd1 C21 156.88(11) . . ?
O1 Nd1 C11 86.71(14) . . ?
O2 Nd1 O1 117.13(10) . . ?
O2 Nd1 O2 67.01(10) . 3_666 ?
O2 Nd1 O7 82.64(10) . . ?
O2 Nd1 O8 87.31(11) . . ?
O2 Nd1 O4 123.02(12) . . ?
O2 Nd1 O5 72.38(11) . . ?
O2 Nd1 O11 78.06(10) . . ?
O2 Nd1 C1 92.46(11) . . ?
O2 Nd1 C1 25.51(10) 3_666 . ?
O2 Nd1 C21 152.19(10) 3_666 . ?
O2 Nd1 C21 85.39(11) . . ?
O2 Nd1 C11 97.28(14) . . ?
O2 Nd1 C11 91.00(12) 3_666 . ?
O7 Nd1 O2 138.27(9) . 3_666 ?
O7 Nd1 C1 148.66(11) . . ?
O7 Nd1 C21 25.81(10) . . ?
O7 Nd1 C11 121.83(12) . . ?
O8 Nd1 O2 146.60(10) . 3_666 ?
O8 Nd1 O7 51.18(10) . . ?
O8 Nd1 O4 74.11(11) . . ?
O8 Nd1 C1 159.92(11) . . ?
O8 Nd1 C21 25.40(11) . . ?
O8 Nd1 C11 70.66(12) . . ?
O4 Nd1 O2 101.53(11) . 3_666 ?
O4 Nd1 O7 119.25(11) . . ?
O4 Nd1 C1 89.37(12) . . ?
O4 Nd1 C21 96.23(12) . . ?
O4 Nd1 C11 25.76(13) . . ?
O5 Nd1 O1 93.56(12) . . ?
O5 Nd1 O2 76.83(10) . 3_666 ?
O5 Nd1 O7 121.53(11) . . ?
O5 Nd1 O8 75.16(11) . . ?
O5 Nd1 O4 50.99(12) . . ?
O5 Nd1 C1 85.63(12) . . ?
O5 Nd1 C21 98.70(12) . . ?
O5 Nd1 C11 25.42(13) . . ?
O10 Nd1 O1 77.12(13) . . ?
O10 Nd1 O2 123.93(12) . 3_666 ?
O10 Nd1 O2 154.22(13) . . ?
O10 Nd1 O7 74.96(13) . . ?
O10 Nd1 O8 88.46(13) . . ?
O10 Nd1 O4 79.91(15) . . ?
O10 Nd1 O5 130.66(14) . . ?
O10 Nd1 O11 83.66(14) . . ?
O10 Nd1 C1 100.00(13) . . ?
O10 Nd1 C21 80.02(13) . . ?
O10 Nd1 C11 105.25(17) . . ?
O11 Nd1 O1 80.97(11) . . ?
O11 Nd1 O2 71.95(9) . 3_666 ?
O11 Nd1 O7 74.31(10) . . ?
O11 Nd1 O8 124.99(10) . . ?
O11 Nd1 O4 154.49(12) . . ?
O11 Nd1 O5 143.37(11) . . ?
O11 Nd1 C1 74.38(11) . . ?
O11 Nd1 C21 100.00(11) . . ?
O11 Nd1 C11 162.85(12) . . ?
C21 Nd1 C1 174.31(12) . . ?
C11 Nd1 C1 89.48(13) . . ?
C11 Nd1 C21 96.02(13) . . ?
O10 S1A C31 113.6(6) . . ?
O10 S1A C32A 119.7(8) . . ?
C31 S1A C32A 94.5(7) . . ?
O10 S1B C31 120.1(6) . . ?
O10 S1B C32B 103.0(7) . . ?
C31 S1B C32B 110.1(8) . . ?
C1 O1 Nd1 99.2(2) . . ?
Nd1 O2 Nd1 112.98(10) . 3_666 ?
C1 O2 Nd1 91.3(2) 3_666 3_666 ?
C1 O2 Nd1 155.4(3) 3_666 . ?
C5 O3 C10 118.3(4) . . ?
C21 O7 Nd1 92.8(2) . . ?
C21 O8 Nd1 96.0(2) . . ?
C25 O9 C30 119.6(4) . . ?
C11 O4 Nd1 92.1(3) . . ?
C11 O5 Nd1 94.8(3) . . ?
C15 O6 C20 119.9(5) . . ?
S1A O10 Nd1 154.4(3) . . ?
S1B O10 Nd1 140.4(3) . . ?
Nd1 O11 H11A 111.3 . . ?
Nd1 O11 H11B 110.7 . . ?
H11A O11 H11B 107.7 . . ?
O1 C1 Nd1 56.2(2) . . ?
O1 C1 O2 119.3(4) . 3_666 ?
O1 C1 C2 121.3(4) . . ?
O2 C1 Nd1 63.2(2) 3_666 . ?
O2 C1 C2 119.3(4) 3_666 . ?
C2 C1 Nd1 174.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 116.1 . . ?
C2 C3 C4 127.8(4) . . ?
C4 C3 H3 116.1 . . ?
C5 C4 C3 119.2(4) . . ?
C9 C4 C3 123.5(4) . . ?
C9 C4 C5 117.3(4) . . ?
O3 C5 C4 115.3(4) . . ?
O3 C5 C6 124.6(4) . . ?
C6 C5 C4 120.1(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(5) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.3(5) . . ?
C8 C9 H9 118.9 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C21 Nd1 61.4(2) . . ?
O7 C21 C22 119.3(4) . . ?
O8 C21 Nd1 58.6(2) . . ?
O8 C21 O7 119.8(4) . . ?
O8 C21 C22 120.8(4) . . ?
C22 C21 Nd1 178.0(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 114.5 . . ?
C22 C23 C24 131.0(4) . . ?
C24 C23 H23 114.5 . . ?
C25 C24 C23 125.1(4) . . ?
C29 C24 C23 117.5(4) . . ?
C29 C24 C25 117.4(4) . . ?
O9 C25 C24 116.2(4) . . ?
O9 C25 C26 124.4(5) . . ?
C26 C25 C24 119.4(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.2(5) . . ?
C28 C29 H29 118.9 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C11 Nd1 62.2(3) . . ?
O4 C11 C12 120.7(5) . . ?
O5 C11 Nd1 59.7(3) . . ?
O5 C11 O4 121.2(5) . . ?
O5 C11 C12 118.1(5) . . ?
C12 C11 Nd1 170.4(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 116.5 . . ?
C12 C13 C14 127.1(6) . . ?
C14 C13 H13 116.5 . . ?
C15 C14 C13 118.3(5) . . ?
C19 C14 C13 122.6(5) . . ?
C19 C14 C15 119.1(5) . . ?
O6 C15 C14 116.2(5) . . ?
O6 C15 C16 124.8(6) . . ?
C16 C15 C14 119.0(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(7) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 121.2(6) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1A C31 H31A 109.5 . . ?
S1A C31 H31C 109.5 . . ?
S1A C31 H31B 109.5 . . ?
S1B C31 H31F 109.5 . . ?
S1B C31 H31E 109.5 . . ?
S1B C31 H31D 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
H31F C31 H31E 109.5 . . ?
H31F C31 H31D 109.5 . . ?
H31E C31 H31D 109.5 . . ?
S1A C32A H32A 109.5 . . ?
S1A C32A H32B 109.5 . . ?
S1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
S1B C32B H32D 109.5 . . ?
S1B C32B H32E 109.5 . . ?
S1B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
Nd1 O1 C1 O2 -3.4(4) . . . 3_666 ?
Nd1 O1 C1 C2 174.2(3) . . . . ?
Nd1 O7 C21 O8 -3.9(4) . . . . ?
Nd1 O7 C21 C22 177.9(3) . . . . ?
Nd1 O8 C21 O7 4.0(4) . . . . ?
Nd1 O8 C21 C22 -177.8(3) . . . . ?
Nd1 O4 C11 O5 9.6(5) . . . . ?
Nd1 O4 C11 C12 -169.4(4) . . . . ?
Nd1 O5 C11 O4 -9.8(5) . . . . ?
Nd1 O5 C11 C12 169.2(4) . . . . ?
O1 C1 C2 C3 1.3(7) . . . . ?
O2 C1 C2 C3 178.9(4) 3_666 . . . ?
O3 C5 C6 C7 179.2(5) . . . . ?
O7 C21 C22 C23 168.3(4) . . . . ?
O8 C21 C22 C23 -9.9(7) . . . . ?
O9 C25 C26 C27 -179.1(5) . . . . ?
O4 C11 C12 C13 -4.0(8) . . . . ?
O5 C11 C12 C13 176.9(5) . . . . ?
O6 C15 C16 C17 -178.9(5) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 -162.9(5) . . . . ?
C2 C3 C4 C9 16.9(8) . . . . ?
C3 C4 C5 O3 0.8(6) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C3 C4 C9 C8 179.8(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C4 C9 C8 -0.4(7) . . . . ?
C5 C6 C7 C8 0.1(9) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C7 C8 C9 C4 -0.3(8) . . . . ?
C9 C4 C5 O3 -179.1(4) . . . . ?
C9 C4 C5 C6 0.9(7) . . . . ?
C10 O3 C5 C4 -178.8(5) . . . . ?
C10 O3 C5 C6 1.2(8) . . . . ?
C21 C22 C23 C24 -175.0(4) . . . . ?
C22 C23 C24 C25 -13.1(8) . . . . ?
C22 C23 C24 C29 166.0(5) . . . . ?
C23 C24 C25 O9 -2.3(7) . . . . ?
C23 C24 C25 C26 177.3(5) . . . . ?
C23 C24 C29 C28 -177.9(5) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C25 C24 C29 C28 1.2(8) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 C24 -0.2(9) . . . . ?
C29 C24 C25 O9 178.6(4) . . . . ?
C29 C24 C25 C26 -1.8(7) . . . . ?
C30 O9 C25 C24 -173.0(5) . . . . ?
C30 O9 C25 C26 7.4(7) . . . . ?
C11 C12 C13 C14 177.8(5) . . . . ?
C12 C13 C14 C15 158.6(6) . . . . ?
C12 C13 C14 C19 -23.1(8) . . . . ?
C13 C14 C15 O6 -3.9(7) . . . . ?
C13 C14 C15 C16 177.2(5) . . . . ?
C13 C14 C19 C18 -176.4(5) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C14 C19 C18 1.9(8) . . . . ?
C15 C16 C17 C18 0.8(10) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C14 -1.2(9) . . . . ?
C19 C14 C15 O6 177.7(5) . . . . ?
C19 C14 C15 C16 -1.2(8) . . . . ?
C20 O6 C15 C14 173.9(5) . . . . ?
C20 O6 C15 C16 -7.3(8) . . . . ?
C31 S1A O10 Nd1 -112.1(8) . . . . ?
C31 S1B O10 Nd1 121.5(7) . . . . ?
C32A S1A O10 Nd1 137.6(9) . . . . ?
C32B S1B O10 Nd1 -115.8(8) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'


