# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_EM43
_database_code_depnum_ccdc_archive 'CCDC 1850945'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H41 Ce O11 S'
_chemical_formula_sum            'C35 H41 Ce O11 S'
_chemical_formula_weight         809.86
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.8932(16)
_cell_length_b                   15.015(2)
_cell_length_c                   15.167(2)
_cell_angle_alpha                65.588(11)
_cell_angle_beta                 87.938(13)
_cell_angle_gamma                74.661(13)
_cell_volume                     1772.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      58.300
_cell_measurement_theta_min      3.211
_shelx_estimated_absorpt_T_max   0.330
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    10.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.6876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15094
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        63.687
_diffrn_reflns_theta_max         63.687
_diffrn_reflns_theta_min         3.211
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3634
_reflns_number_total             5569
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      0.983
_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)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_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
Ce1 Ce 0.79819(8) 0.54504(5) 0.57300(5) 0.0297(2) Uani 1 1 d . . . . .
S1 S 0.6140(4) 0.3697(3) 0.7673(2) 0.0521(9) Uani 1 1 d . . . . .
O1 O 0.8262(12) 0.5948(7) 0.7080(6) 0.055(3) Uani 1 1 d . . . . .
O1W O 0.7282(11) 0.4467(7) 0.4846(7) 0.052(2) Uani 1 1 d . . . . .
H1WA H 0.695386 0.392304 0.525489 0.078 Uiso 1 1 d R . . . .
H1WB H 0.813566 0.416174 0.462119 0.078 Uiso 1 1 d R . . . .
O2 O 1.0202(11) 0.6007(7) 0.6155(6) 0.049(2) Uani 1 1 d . . . . .
O3 O 1.1155(11) 0.6358(8) 0.9407(7) 0.057(3) Uani 1 1 d . . . . .
O4 O 0.6755(10) 0.7345(6) 0.4955(7) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.5167(12) 0.6413(6) 0.5056(7) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.2419(10) 1.0315(6) 0.3747(7) 0.051(2) Uani 1 1 d . . . . .
O7 O 1.0527(12) 0.6221(7) 0.2879(6) 0.059(3) Uani 1 1 d . . . . .
O8 O 0.9324(10) 0.5941(6) 0.4224(6) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.8482(19) 0.9250(9) 0.0039(8) 0.103(5) Uani 1 1 d . . . . .
O10 O 0.6096(12) 0.4663(6) 0.6797(7) 0.057(3) Uani 1 1 d . . . . .
C1 C 0.9634(15) 0.6060(9) 0.6926(10) 0.040(3) Uani 1 1 d . . . . .
C2 C 1.0482(17) 0.6211(9) 0.7652(10) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.998130 0.625776 0.818594 0.055 Uiso 1 1 calc R . . . .
C3 C 1.1885(18) 0.6279(8) 0.7562(9) 0.044(3) Uani 1 1 d . . . . .
H3 H 1.226850 0.630267 0.697674 0.053 Uiso 1 1 calc R . . . .
C4 C 1.3012(18) 0.6326(9) 0.8230(9) 0.047(3) Uani 1 1 d . . . . .
C5 C 1.4501(16) 0.6341(9) 0.7957(10) 0.046(3) Uani 1 1 d . . . . .
H5 H 1.474315 0.635235 0.735138 0.055 Uiso 1 1 calc R . . . .
C6 C 1.5657(17) 0.6339(10) 0.8552(11) 0.055(4) Uani 1 1 d . . . . .
H6 H 1.666132 0.633314 0.835604 0.066 Uiso 1 1 calc R . . . .
C7 C 1.5285(17) 0.6348(12) 0.9429(12) 0.061(4) Uani 1 1 d . . . . .
H7 H 1.604956 0.634133 0.983569 0.073 Uiso 1 1 calc R . . . .
C8 C 1.3725(18) 0.6366(13) 0.9738(11) 0.064(4) Uani 1 1 d . . . . .
H8 H 1.347676 0.637773 1.033414 0.077 Uiso 1 1 calc R . . . .
C9 C 1.2625(15) 0.6364(10) 0.9134(11) 0.049(3) Uani 1 1 d . . . . .
C10 C 1.0816(15) 0.6302(12) 1.0335(11) 0.058(4) Uani 1 1 d . . . . .
H10A H 1.104383 0.686153 1.041670 0.069 Uiso 1 1 calc R . . . .
H10B H 1.145349 0.566921 1.082716 0.069 Uiso 1 1 calc R . . . .
C11 C 0.9076(19) 0.6356(13) 1.0440(12) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.846407 0.691514 0.988193 0.108 Uiso 1 1 calc GR . . . .
H11B H 0.877384 0.645479 1.101481 0.108 Uiso 1 1 calc GR . . . .
H11C H 0.890140 0.573370 1.049055 0.108 Uiso 1 1 calc GR . . . .
C12 C 0.5345(15) 0.7301(8) 0.4862(9) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.4068(16) 0.8201(9) 0.4520(9) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.430068 0.882151 0.431086 0.054 Uiso 1 1 calc R . . . .
C14 C 0.2570(14) 0.8216(8) 0.4481(9) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.241066 0.757328 0.470401 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1136(15) 0.9039(9) 0.4157(9) 0.043(3) Uani 1 1 d . . . . .
C16 C -0.0276(15) 0.8781(9) 0.4237(9) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.026018 0.809939 0.447730 0.051 Uiso 1 1 calc R . . . .
C17 C -0.1676(18) 0.9508(12) 0.3970(10) 0.059(4) Uani 1 1 d . . . . .
H17 H -0.259314 0.931415 0.399437 0.071 Uiso 1 1 calc R . . . .
C18 C -0.1764(16) 1.0519(10) 0.3666(11) 0.056(4) Uani 1 1 d . . . . .
H18 H -0.272719 1.100311 0.353335 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0382(17) 1.0801(11) 0.3562(11) 0.060(4) Uani 1 1 d . . . . .
H19 H -0.041490 1.148644 0.330644 0.072 Uiso 1 1 calc R . . . .
C20 C 0.1025(15) 1.0082(10) 0.3832(10) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.2407(15) 1.1363(8) 0.3470(10) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.178696 1.163193 0.388953 0.053 Uiso 1 1 calc R . . . .
H21B H 0.197590 1.178185 0.280306 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4072(17) 1.1340(10) 0.3582(11) 0.057(4) Uani 1 1 d . . . . .
H22A H 0.467186 1.105342 0.317684 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.447263 1.093189 0.424846 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.414736 1.201962 0.339431 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.9428(17) 0.6532(9) 0.3326(9) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.8302(16) 0.7515(8) 0.2888(9) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.757638 0.771784 0.327233 0.054 Uiso 1 1 calc R . . . .
C25 C 0.8260(17) 0.8140(10) 0.1962(9) 0.051(4) Uani 1 1 d . . . . .
H25 H 0.899318 0.790370 0.160025 0.061 Uiso 1 1 calc R . . . .
C26 C 0.721(2) 0.9147(10) 0.1441(10) 0.065(4) Uani 1 1 d . U . . .
C27 C 0.601(2) 0.9565(12) 0.1904(11) 0.082(5) Uani 1 1 d . U . . .
H27 H 0.588565 0.917515 0.254906 0.098 Uiso 1 1 calc R . . . .
C28 C 0.503(3) 1.0518(15) 0.1445(14) 0.122(9) Uani 1 1 d . U . . .
H28 H 0.426381 1.078386 0.177351 0.146 Uiso 1 1 calc R . . . .
C29 C 0.519(3) 1.1082(15) 0.0471(15) 0.135(10) Uani 1 1 d . U . . .
H29 H 0.450897 1.172688 0.014225 0.163 Uiso 1 1 calc R . . . .
C30 C 0.634(3) 1.0704(13) -0.0017(14) 0.135(10) Uani 1 1 d . U . . .
H30 H 0.645450 1.110450 -0.065991 0.162 Uiso 1 1 calc R . . . .
C31 C 0.734(3) 0.9705(11) 0.0459(12) 0.093(6) Uani 1 1 d . U . . .
C32 C 0.878(3) 0.9852(18) -0.0941(13) 0.105(8) Uani 1 1 d . . . . .
H32A H 0.912772 1.042271 -0.096655 0.126 Uiso 1 1 calc R . . . .
H32B H 0.784191 1.011202 -0.137603 0.126 Uiso 1 1 calc R . . . .
C33 C 1.003(4) 0.916(2) -0.1225(17) 0.141(11) Uani 1 1 d . . . . .
H33A H 1.004858 0.944841 -0.191917 0.212 Uiso 1 1 calc GR . . . .
H33B H 0.982418 0.851031 -0.100634 0.212 Uiso 1 1 calc GR . . . .
H33C H 1.102756 0.907878 -0.093237 0.212 Uiso 1 1 calc GR . . . .
C34 C 0.664(2) 0.2705(11) 0.7268(12) 0.078(5) Uani 1 1 d . . . . .
H34A H 0.606670 0.292797 0.665483 0.117 Uiso 1 1 calc GR . . . .
H34B H 0.637775 0.211505 0.773677 0.117 Uiso 1 1 calc GR . . . .
H34C H 0.774100 0.253892 0.719293 0.117 Uiso 1 1 calc GR . . . .
C35 C 0.4149(19) 0.3769(12) 0.7832(14) 0.082(6) Uani 1 1 d . . . . .
H35A H 0.372898 0.423324 0.812159 0.123 Uiso 1 1 calc GR . . . .
H35B H 0.404284 0.310752 0.824839 0.123 Uiso 1 1 calc GR . . . .
H35C H 0.358818 0.400605 0.721237 0.123 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 O1 2.492(8) . ?
Ce1 O1W 2.559(9) . ?
Ce1 O4 2.520(8) . ?
Ce1 O5 2.540(9) . ?
Ce1 O7 2.563(8) 2_766 ?
Ce1 O8 2.463(9) . ?
Ce1 O8 2.711(9) 2_766 ?
Ce1 O10 2.470(10) . ?
Ce1 C23 3.050(12) 2_766 ?
S1 O10 1.500(9) . ?
S1 C34 1.784(15) . ?
S1 C35 1.759(16) . ?
O1 C1 1.276(15) . ?
O1W H1WA 0.9122 . ?
O1W H1WB 0.9107 . ?
O2 C1 1.282(15) . ?
O3 C9 1.358(16) . ?
O3 C10 1.401(17) . ?
O4 C12 1.289(15) . ?
O5 C12 1.293(14) . ?
O6 C20 1.363(16) . ?
O6 C21 1.449(13) . ?
O7 C23 1.267(16) . ?
O8 C23 1.298(15) . ?
O9 C31 1.36(2) . ?
O9 C32 1.44(2) . ?
C1 C2 1.479(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.276(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.486(18) . ?
C4 C5 1.376(19) . ?
C4 C9 1.422(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.45(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.427(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.329(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.451(16) . ?
C15 C16 1.396(18) . ?
C15 C20 1.409(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.486(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.441(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.323(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.449(18) . ?
C26 C27 1.41(2) . ?
C26 C31 1.39(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.36(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.39(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.38(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.42(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.49(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 O1W 158.8(3) . . ?
O1 Ce1 O4 77.4(3) . . ?
O1 Ce1 O5 102.0(3) . . ?
O1 Ce1 O7 76.3(3) . 2_766 ?
O1 Ce1 O8 107.7(3) . 2_766 ?
O1 Ce1 C23 92.7(3) . 2_766 ?
O1W Ce1 O7 90.6(3) . 2_766 ?
O1W Ce1 O8 74.1(3) . 2_766 ?
O1W Ce1 C23 80.7(3) . 2_766 ?
O4 Ce1 O1W 115.4(3) . . ?
O4 Ce1 O5 51.5(3) . . ?
O4 Ce1 O7 153.5(3) . 2_766 ?
O4 Ce1 O8 140.1(3) . 2_766 ?
O4 Ce1 C23 157.4(3) . 2_766 ?
O5 Ce1 O1W 76.6(3) . . ?
O5 Ce1 O7 138.2(3) . 2_766 ?
O5 Ce1 O8 149.9(3) . 2_766 ?
O5 Ce1 C23 151.1(3) . 2_766 ?
O7 Ce1 O8 49.3(3) 2_766 2_766 ?
O7 Ce1 C23 24.1(3) 2_766 2_766 ?
O8 Ce1 O1 125.5(3) . . ?
O8 Ce1 O1W 75.1(3) . . ?
O8 Ce1 O4 79.2(3) . . ?
O8 Ce1 O5 100.5(3) . . ?
O8 Ce1 O7 114.6(3) . 2_766 ?
O8 Ce1 O8 65.5(3) . 2_766 ?
O8 Ce1 O10 153.7(3) . . ?
O8 Ce1 C23 90.7(3) . 2_766 ?
O8 Ce1 C23 25.2(3) 2_766 2_766 ?
O10 Ce1 O1 80.7(3) . . ?
O10 Ce1 O1W 79.2(3) . . ?
O10 Ce1 O4 107.5(3) . . ?
O10 Ce1 O5 67.9(3) . . ?
O10 Ce1 O7 70.7(3) . 2_766 ?
O10 Ce1 O8 112.4(3) . 2_766 ?
O10 Ce1 C23 90.5(3) . 2_766 ?
O10 S1 C34 106.2(6) . . ?
O10 S1 C35 103.3(7) . . ?
C35 S1 C34 99.5(9) . . ?
C1 O1 Ce1 96.5(8) . . ?
Ce1 O1W H1WA 112.1 . . ?
Ce1 O1W H1WB 112.0 . . ?
H1WA O1W H1WB 101.7 . . ?
C9 O3 C10 118.7(10) . . ?
C12 O4 Ce1 96.1(6) . . ?
C12 O5 Ce1 95.1(8) . . ?
C20 O6 C21 118.6(9) . . ?
C23 O7 Ce1 100.0(7) . 2_766 ?
Ce1 O8 Ce1 114.5(3) . 2_766 ?
C23 O8 Ce1 153.2(8) . . ?
C23 O8 Ce1 92.2(8) . 2_766 ?
C31 O9 C32 117.8(15) . . ?
S1 O10 Ce1 137.5(6) . . ?
O1 C1 O2 117.0(10) . . ?
O1 C1 C2 118.7(12) . . ?
O2 C1 C2 124.3(12) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(13) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 114.4 . . ?
C2 C3 C4 131.3(14) . . ?
C4 C3 H3 114.4 . . ?
C5 C4 C3 118.3(12) . . ?
C5 C4 C9 118.4(12) . . ?
C9 C4 C3 123.2(14) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(14) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.5(14) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(13) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.5(14) . . ?
C9 C8 H8 120.8 . . ?
O3 C9 C4 118.8(12) . . ?
O3 C9 C8 120.3(14) . . ?
C8 C9 C4 120.8(14) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
O3 C10 C11 108.3(11) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 116.6(10) . . ?
O4 C12 C13 120.8(11) . . ?
O5 C12 C13 122.5(12) . . ?
C12 C13 H13 117.6 . . ?
C14 C13 C12 124.7(11) . . ?
C14 C13 H13 117.6 . . ?
C13 C14 H14 113.7 . . ?
C13 C14 C15 132.6(11) . . ?
C15 C14 H14 113.7 . . ?
C16 C15 C14 117.6(11) . . ?
C16 C15 C20 116.3(11) . . ?
C20 C15 C14 125.8(12) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(12) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(14) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(13) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(14) . . ?
C20 C19 H19 119.8 . . ?
O6 C20 C15 115.2(11) . . ?
C19 C20 O6 123.0(13) . . ?
C19 C20 C15 121.7(13) . . ?
O6 C21 H21A 110.7 . . ?
O6 C21 H21B 110.7 . . ?
O6 C21 C22 105.3(10) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 118.3(11) . . ?
O7 C23 C24 123.1(12) . . ?
O8 C23 C24 118.6(13) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.7(13) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 116.0 . . ?
C24 C25 C26 128.0(14) . . ?
C26 C25 H25 116.0 . . ?
C27 C26 C25 120.9(13) . . ?
C31 C26 C25 120.4(16) . . ?
C31 C26 C27 118.7(14) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(17) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118(2) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(18) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(19) . . ?
C31 C30 H30 120.0 . . ?
O9 C31 C26 116.3(14) . . ?
O9 C31 C30 124.8(16) . . ?
C26 C31 C30 118.8(19) . . ?
O9 C32 H32A 110.5 . . ?
O9 C32 H32B 110.5 . . ?
O9 C32 C33 106.3(18) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_original_sample_id EM43
_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_EM28
_database_code_depnum_ccdc_archive 'CCDC 1850946'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H41 Nd O11 S'
_chemical_formula_sum            'C35 H41 Nd O11 S'
_chemical_formula_weight         813.98
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.8882(6)
_cell_length_b                   15.1063(9)
_cell_length_c                   15.1815(9)
_cell_angle_alpha                65.367(4)
_cell_angle_beta                 87.895(4)
_cell_angle_gamma                74.296(4)
_cell_volume                     1777.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.45
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    12.188
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1189 before and 0.0708 after correction. 
The Ratio of minimum to maximum transmission is 0.6400. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13984
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        63.662
_diffrn_reflns_theta_max         63.662
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             5559
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.085
_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)+(0.1056P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_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
Nd1 Nd 0.79969(5) 0.54475(3) 0.57235(3) 0.02447(19) Uani 1 1 d . . . . .
S1 S 0.6159(4) 0.3742(2) 0.76606(18) 0.0502(7) Uani 1 1 d . . . . .
O1 O 0.8238(8) 0.5929(6) 0.7075(5) 0.0481(19) Uani 1 1 d . . . . .
O1W O 0.7371(8) 0.4444(5) 0.4878(5) 0.0432(17) Uani 1 1 d . . . . .
H1WA H 0.647224 0.435384 0.501478 0.065 Uiso 1 1 d R . . . .
H1WB H 0.800064 0.384904 0.511698 0.065 Uiso 1 1 d R . . . .
O2 O 1.0191(7) 0.6000(5) 0.6144(5) 0.0395(16) Uani 1 1 d . . . . .
O3 O 1.1117(9) 0.6343(7) 0.9394(6) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.6784(8) 0.7303(5) 0.4978(5) 0.0434(17) Uani 1 1 d . . . . .
O5 O 0.5217(8) 0.6401(5) 0.5015(6) 0.0497(19) Uani 1 1 d . . . . .
O6 O 0.2461(8) 1.0280(5) 0.3752(6) 0.0501(19) Uani 1 1 d . . . . .
O7 O 1.0528(9) 0.6191(5) 0.2902(5) 0.0506(19) Uani 1 1 d . . . . .
O8 O 0.9318(8) 0.5917(5) 0.4232(4) 0.0392(16) Uani 1 1 d . . . . .
O9 O 0.8453(15) 0.9239(7) 0.0051(6) 0.106(4) Uani 1 1 d . . . . .
O10 O 0.6110(8) 0.4679(5) 0.6763(5) 0.0486(18) Uani 1 1 d . . . . .
C1 C 0.9582(11) 0.6047(7) 0.6904(7) 0.035(2) Uani 1 1 d . . . . .
C2 C 1.0415(14) 0.6210(8) 0.7624(7) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.989983 0.626072 0.815240 0.058 Uiso 1 1 calc R . . . .
C3 C 1.1842(12) 0.6287(7) 0.7544(7) 0.039(2) Uani 1 1 d . . . . .
H3 H 1.224869 0.630324 0.696554 0.046 Uiso 1 1 calc R . . . .
C4 C 1.2923(13) 0.6350(7) 0.8211(7) 0.039(2) Uani 1 1 d . . . . .
C5 C 1.4437(13) 0.6346(9) 0.7943(8) 0.050(3) Uani 1 1 d . . . . .
H5 H 1.468268 0.633802 0.734563 0.060 Uiso 1 1 calc R . . . .
C6 C 1.5588(15) 0.6354(10) 0.8517(10) 0.060(3) Uani 1 1 d . . . . .
H6 H 1.658761 0.635604 0.831302 0.072 Uiso 1 1 calc R . . . .
C7 C 1.5213(15) 0.6359(11) 0.9407(10) 0.072(4) Uani 1 1 d . . . . .
H7 H 1.598174 0.635261 0.981093 0.086 Uiso 1 1 calc R . . . .
C8 C 1.3724(15) 0.6375(10) 0.9711(9) 0.062(3) Uani 1 1 d . . . . .
H8 H 1.349259 0.640025 1.030378 0.074 Uiso 1 1 calc R . . . .
C9 C 1.2578(13) 0.6351(9) 0.9134(8) 0.050(3) Uani 1 1 d . . . . .
C10 C 1.0788(14) 0.6300(10) 1.0336(9) 0.058(3) Uani 1 1 d . . . . .
H10A H 1.095988 0.687963 1.039853 0.070 Uiso 1 1 calc R . . . .
H10B H 1.145207 0.568404 1.083813 0.070 Uiso 1 1 calc R . . . .
C11 C 0.9099(15) 0.6315(12) 1.0416(11) 0.079(4) Uani 1 1 d . . . . .
H11A H 0.846722 0.690660 0.988645 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.878352 0.633222 1.102131 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.896255 0.571730 1.039002 0.118 Uiso 1 1 calc GR . . . .
C12 C 0.5397(10) 0.7247(8) 0.4866(7) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.4111(12) 0.8186(8) 0.4515(8) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.434903 0.879921 0.432504 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2610(12) 0.8198(8) 0.4457(8) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.246616 0.755888 0.464164 0.051 Uiso 1 1 calc R . . . .
C15 C 0.1157(11) 0.9015(8) 0.4160(8) 0.043(3) Uani 1 1 d . . . . .
C16 C -0.0267(12) 0.8769(9) 0.4223(9) 0.049(3) Uani 1 1 d . . . . .
H16 H -0.024007 0.809069 0.444307 0.059 Uiso 1 1 calc R . . . .
C17 C -0.1706(13) 0.9489(10) 0.3972(10) 0.061(3) Uani 1 1 d . . . . .
H17 H -0.262585 0.930054 0.399795 0.073 Uiso 1 1 calc R . . . .
C18 C -0.1759(13) 1.0480(9) 0.3685(9) 0.060(3) Uani 1 1 d . . . . .
H18 H -0.272136 1.096683 0.356198 0.072 Uiso 1 1 calc R . . . .
C19 C -0.0345(13) 1.0773(8) 0.3574(9) 0.054(3) Uani 1 1 d . . . . .
H19 H -0.039118 1.145642 0.332923 0.065 Uiso 1 1 calc R . . . .
C20 C 0.1066(12) 1.0064(7) 0.3822(7) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.2408(13) 1.1326(7) 0.3480(9) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.175210 1.158683 0.389240 0.062 Uiso 1 1 calc R . . . .
H21B H 0.198484 1.174119 0.280901 0.062 Uiso 1 1 calc R . . . .
C22 C 0.4066(14) 1.1336(9) 0.3610(9) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.471176 1.103840 0.322756 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.444788 1.095318 0.428338 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.410079 1.202335 0.340132 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.9441(11) 0.6486(7) 0.3361(6) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.8306(11) 0.7485(7) 0.2894(6) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.757240 0.769935 0.326823 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8272(14) 0.8092(7) 0.1976(8) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.899410 0.785750 0.160814 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7174(16) 0.9126(8) 0.1472(8) 0.062(3) Uani 1 1 d . U . . .
C27 C 0.608(2) 0.9566(10) 0.1884(10) 0.090(5) Uani 1 1 d . U . . .
H27 H 0.599556 0.920610 0.254339 0.108 Uiso 1 1 calc R . . . .
C28 C 0.503(2) 1.0521(13) 0.1416(13) 0.116(7) Uani 1 1 d . U . . .
H28 H 0.425211 1.076807 0.174704 0.139 Uiso 1 1 calc R . . . .
C29 C 0.517(3) 1.1093(13) 0.0462(13) 0.135(9) Uani 1 1 d . U . . .
H29 H 0.449417 1.174057 0.012743 0.162 Uiso 1 1 calc R . . . .
C30 C 0.634(2) 1.0681(11) 0.0011(12) 0.118(7) Uani 1 1 d . U . . .
H30 H 0.647159 1.107569 -0.063054 0.142 Uiso 1 1 calc R . . . .
C31 C 0.732(2) 0.9708(11) 0.0467(10) 0.088(5) Uani 1 1 d . U . . .
C32 C 0.880(2) 0.9827(13) -0.0945(11) 0.112(6) Uani 1 1 d . . . . .
H32A H 0.787409 1.007424 -0.139370 0.134 Uiso 1 1 calc R . . . .
H32B H 0.911516 1.040570 -0.097824 0.134 Uiso 1 1 calc R . . . .
C33 C 1.003(3) 0.9172(17) -0.1195(13) 0.133(8) Uani 1 1 d . . . . .
H33A H 1.025841 0.952768 -0.185227 0.200 Uiso 1 1 calc GR . . . .
H33B H 0.972130 0.859046 -0.113708 0.200 Uiso 1 1 calc GR . . . .
H33C H 1.095446 0.895439 -0.076327 0.200 Uiso 1 1 calc GR . . . .
C34 C 0.667(2) 0.2725(10) 0.7300(11) 0.093(5) Uani 1 1 d . . . . .
H34A H 0.597689 0.288715 0.674788 0.140 Uiso 1 1 calc GR . . . .
H34B H 0.656342 0.211624 0.782757 0.140 Uiso 1 1 calc GR . . . .
H34C H 0.772949 0.262310 0.712878 0.140 Uiso 1 1 calc GR . . . .
C35 C 0.4160(18) 0.3795(11) 0.7813(11) 0.089(5) Uani 1 1 d . . . . .
H35A H 0.368500 0.431132 0.803079 0.134 Uiso 1 1 calc GR . . . .
H35B H 0.407857 0.315061 0.828689 0.134 Uiso 1 1 calc GR . . . .
H35C H 0.362981 0.395304 0.720366 0.134 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 O1 2.479(6) . ?
Nd1 O1W 2.527(6) . ?
Nd1 O2 2.515(7) . ?
Nd1 O4 2.472(7) . ?
Nd1 O5 2.513(7) . ?
Nd1 O7 2.517(7) 2_766 ?
Nd1 O8 2.434(6) . ?
Nd1 O8 2.680(7) 2_766 ?
Nd1 O10 2.446(7) . ?
Nd1 C23 2.983(9) 2_766 ?
S1 O10 1.491(7) . ?
S1 C34 1.782(14) . ?
S1 C35 1.768(14) . ?
O1 C1 1.258(12) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
O2 C1 1.276(12) . ?
O3 C9 1.344(13) . ?
O3 C10 1.427(13) . ?
O4 C12 1.281(11) . ?
O5 C12 1.256(11) . ?
O6 C20 1.355(12) . ?
O6 C21 1.443(12) . ?
O7 C23 1.263(11) . ?
O8 C23 1.262(10) . ?
O9 C31 1.363(18) . ?
O9 C32 1.471(17) . ?
C1 C2 1.478(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.301(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.470(13) . ?
C4 C5 1.391(14) . ?
C4 C9 1.424(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.496(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.462(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.336(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.453(14) . ?
C15 C16 1.402(14) . ?
C15 C20 1.426(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.423(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.500(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.460(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.306(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.487(14) . ?
C26 C27 1.319(19) . ?
C26 C31 1.430(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.36(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.42(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 O1W 157.5(2) . . ?
O1 Nd1 O2 52.1(2) . . ?
O1 Nd1 O5 102.8(2) . . ?
O1 Nd1 O7 76.0(3) . 2_766 ?
O1 Nd1 O8 108.1(2) . 2_766 ?
O1 Nd1 C23 93.1(3) . 2_766 ?
O1W Nd1 O8 72.9(2) . 2_766 ?
O1W Nd1 C23 79.0(2) . 2_766 ?
O2 Nd1 O1W 142.6(2) . . ?
O2 Nd1 O7 80.4(2) . 2_766 ?
O2 Nd1 O8 73.1(2) . 2_766 ?
O2 Nd1 C23 76.7(2) . 2_766 ?
O4 Nd1 O1 76.8(2) . . ?
O4 Nd1 O1W 117.5(2) . . ?
O4 Nd1 O2 80.8(2) . . ?
O4 Nd1 O5 51.9(2) . . ?
O4 Nd1 O7 152.7(3) . 2_766 ?
O4 Nd1 O8 139.9(2) . 2_766 ?
O4 Nd1 C23 156.9(3) . 2_766 ?
O5 Nd1 O1W 77.1(2) . . ?
O5 Nd1 O2 132.0(2) . . ?
O5 Nd1 O7 138.8(2) . 2_766 ?
O5 Nd1 O8 148.9(2) . 2_766 ?
O5 Nd1 C23 151.1(2) . 2_766 ?
O7 Nd1 O1W 89.3(2) 2_766 . ?
O7 Nd1 O8 49.7(2) 2_766 2_766 ?
O7 Nd1 C23 24.7(2) 2_766 2_766 ?
O8 Nd1 O1 126.8(2) . . ?
O8 Nd1 O1W 74.6(2) . . ?
O8 Nd1 O2 77.3(2) . . ?
O8 Nd1 O4 80.1(2) . . ?
O8 Nd1 O5 99.2(2) . . ?
O8 Nd1 O7 114.5(2) . 2_766 ?
O8 Nd1 O8 65.0(2) . 2_766 ?
O8 Nd1 O10 152.6(3) . . ?
O8 Nd1 C23 90.0(2) . 2_766 ?
O8 Nd1 C23 25.0(2) 2_766 2_766 ?
O10 Nd1 O1 80.4(2) . . ?
O10 Nd1 O1W 78.8(2) . . ?
O10 Nd1 O2 129.5(2) . . ?
O10 Nd1 O4 107.0(2) . . ?
O10 Nd1 O5 68.1(2) . . ?
O10 Nd1 O7 71.2(2) . 2_766 ?
O10 Nd1 O8 113.1(2) . 2_766 ?
O10 Nd1 C23 91.3(2) . 2_766 ?
O10 S1 C34 105.9(6) . . ?
O10 S1 C35 103.7(6) . . ?
C35 S1 C34 97.8(8) . . ?
C1 O1 Nd1 94.8(6) . . ?
Nd1 O1W H1WA 109.2 . . ?
Nd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.5 . . ?
C1 O2 Nd1 92.6(5) . . ?
C9 O3 C10 117.2(8) . . ?
C12 O4 Nd1 94.9(6) . . ?
C12 O5 Nd1 93.7(5) . . ?
C20 O6 C21 116.9(8) . . ?
C23 O7 Nd1 98.8(5) . 2_766 ?
Nd1 O8 Nd1 115.0(2) . 2_766 ?
C23 O8 Nd1 91.1(6) . 2_766 ?
C23 O8 Nd1 153.9(6) . . ?
C31 O9 C32 118.9(12) . . ?
S1 O10 Nd1 137.2(4) . . ?
O1 C1 O2 120.0(8) . . ?
O1 C1 C2 117.4(9) . . ?
O2 C1 C2 122.6(9) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(10) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 114.5 . . ?
C2 C3 C4 131.0(10) . . ?
C4 C3 H3 114.5 . . ?
C5 C4 C3 117.0(9) . . ?
C5 C4 C9 117.4(10) . . ?
C9 C4 C3 125.4(10) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.3(11) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(12) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(12) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(12) . . ?
C9 C8 H8 120.0 . . ?
O3 C9 C4 117.1(10) . . ?
O3 C9 C8 123.2(10) . . ?
C8 C9 C4 119.7(11) . . ?
O3 C10 H10A 110.7 . . ?
O3 C10 H10B 110.7 . . ?
O3 C10 C11 105.4(10) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 118.1(9) . . ?
O5 C12 O4 118.6(9) . . ?
O5 C12 C13 123.2(9) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(10) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 113.8 . . ?
C13 C14 C15 132.5(10) . . ?
C15 C14 H14 113.8 . . ?
C16 C15 C14 118.6(10) . . ?
C16 C15 C20 116.9(9) . . ?
C20 C15 C14 124.5(9) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 122.9(11) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.9(11) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(11) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(11) . . ?
C20 C19 H19 119.7 . . ?
O6 C20 C15 115.6(8) . . ?
C19 C20 O6 124.0(10) . . ?
C19 C20 C15 120.4(10) . . ?
O6 C21 H21A 110.5 . . ?
O6 C21 H21B 110.5 . . ?
O6 C21 C22 106.3(9) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 C24 120.8(8) . . ?
O8 C23 O7 120.2(9) . . ?
O8 C23 C24 119.1(9) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.2(10) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 117.3 . . ?
C24 C25 C26 125.4(11) . . ?
C26 C25 H25 117.3 . . ?
C27 C26 C25 125.0(12) . . ?
C27 C26 C31 116.4(11) . . ?
C31 C26 C25 118.6(12) . . ?
C26 C27 H27 117.3 . . ?
C26 C27 C28 125.3(15) . . ?
C28 C27 H27 117.3 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(16) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.7(14) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 118.5 . . ?
C29 C30 C31 123.0(16) . . ?
C31 C30 H30 118.5 . . ?
O9 C31 C26 115.7(11) . . ?
O9 C31 C30 125.9(14) . . ?
C30 C31 C26 118.4(15) . . ?
O9 C32 H32A 110.2 . . ?
O9 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 O9 107.5(14) . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_original_sample_id EM28
_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_EM50
_database_code_depnum_ccdc_archive 'CCDC 1850949'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35.68 H41.68 Dy N0.68 O11 S0.32'
_chemical_formula_sum            'C35.68 H41.68 Dy N0.68 O11 S0.32'
_chemical_formula_weight         828.81
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.3946(2)
_cell_length_b                   14.6797(4)
_cell_length_c                   16.3326(5)
_cell_angle_alpha                110.3720(10)
_cell_angle_beta                 103.423(2)
_cell_angle_gamma                95.963(2)
_cell_volume                     1797.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      65.74
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    11.795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             839
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19985
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.736
_diffrn_reflns_theta_max         65.736
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5451
_reflns_number_total             5984
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.047
_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)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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: S1(0.32) N1(0.68) C36(0.68) H36(0.68) H35A(0.32) H35B(0.32)
 H35C(0.32) H35D(0.68) H35E(0.68) H35F(0.68) C37(0.68) H37A(0.68) H37B(0.68)
 H37C(0.68) C34(0.32) H34A(0.32) H34B(0.32) H34C(0.32)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C36(H36)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C35(H35D,H35E,H35F), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.63032(3) 0.90972(2) 0.42230(2) 0.01393(11) Uani 1 1 d . . . . .
S1 S 0.9304(7) 0.7634(3) 0.4633(3) 0.0303(9) Uani 0.32 1 d . . P A 1
O1 O 0.6673(4) 0.7936(2) 0.2809(2) 0.0257(7) Uani 1 1 d . . . . .
O1W O 0.8241(4) 1.0485(2) 0.5365(2) 0.0205(6) Uani 1 1 d . . . . .
H1WA H 0.905055 1.029786 0.565660 0.031 Uiso 1 1 d GR . . . .
H1WB H 0.778576 1.078906 0.577768 0.031 Uiso 1 1 d GR . . . .
O2 O 0.8587(4) 0.9295(2) 0.36140(19) 0.0191(6) Uani 1 1 d . . . . .
O3 O 0.7751(5) 0.5819(3) -0.0121(2) 0.0328(8) Uani 1 1 d . . . . .
O4 O 0.4959(4) 0.7452(2) 0.4046(2) 0.0267(7) Uani 1 1 d . . . . .
O5 O 0.3361(4) 0.8366(2) 0.3559(2) 0.0185(6) Uani 1 1 d . . . . .
O6 O 0.2780(5) 0.4066(3) 0.3279(3) 0.0386(9) Uani 1 1 d . . . . .
O7 O 0.4705(4) 1.0104(2) 0.6839(2) 0.0223(7) Uani 1 1 d . . . . .
O8 O 0.5238(4) 0.9484(2) 0.55242(19) 0.0177(6) Uani 1 1 d . . . . .
O9 O 0.7926(5) 0.8761(3) 0.9026(2) 0.0327(8) Uani 1 1 d . . . . .
O10 O 0.8388(4) 0.8421(2) 0.4947(2) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.9877(8) 0.7285(5) 0.5184(4) 0.0311(14) Uani 0.68 1 d . . P A 2
C1 C 0.8036(5) 0.8455(3) 0.2936(3) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.9138(6) 0.8162(3) 0.2338(3) 0.0223(9) Uani 1 1 d . . . . .
H2 H 1.015676 0.859009 0.249793 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8788(6) 0.7338(3) 0.1592(3) 0.0202(9) Uani 1 1 d . . . . .
H3 H 0.777154 0.690304 0.142042 0.024 Uiso 1 1 calc R . . . .
C4 C 0.9930(6) 0.7081(3) 0.1026(3) 0.0227(9) Uani 1 1 d . . . . .
C5 C 1.1593(6) 0.7597(4) 0.1325(3) 0.0291(11) Uani 1 1 d . . . . .
H5 H 1.199249 0.809333 0.190639 0.035 Uiso 1 1 calc R . . . .
C6 C 1.2645(8) 0.7393(4) 0.0790(4) 0.0377(12) Uani 1 1 d . . . . .
H6 H 1.373490 0.775716 0.100300 0.045 Uiso 1 1 calc R . . . .
C7 C 1.2085(7) 0.6642(4) -0.0071(4) 0.0373(13) Uani 1 1 d . . . . .
H7 H 1.280285 0.650122 -0.043419 0.045 Uiso 1 1 calc R . . . .
C8 C 1.0470(7) 0.6102(4) -0.0392(3) 0.0331(12) Uani 1 1 d . . . . .
H8 H 1.010210 0.560384 -0.097282 0.040 Uiso 1 1 calc R . . . .
C9 C 0.9382(6) 0.6298(4) 0.0149(3) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.7151(8) 0.5065(4) -0.1029(3) 0.0372(13) Uani 1 1 d . . . . .
H10A H 0.782862 0.456122 -0.110056 0.045 Uiso 1 1 calc R . . . .
H10B H 0.719924 0.535314 -0.147680 0.045 Uiso 1 1 calc R . . . .
C11 C 0.5366(7) 0.4616(5) -0.1155(4) 0.0443(14) Uani 1 1 d . . . . .
H11A H 0.490739 0.411402 -0.175782 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.471577 0.512435 -0.107163 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.533978 0.432466 -0.071371 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.3557(5) 0.7539(3) 0.3647(3) 0.0177(9) Uani 1 1 d . . . . .
C13 C 0.2071(6) 0.6737(3) 0.3287(3) 0.0249(10) Uani 1 1 d . . . . .
H13 H 0.103719 0.684967 0.302942 0.030 Uiso 1 1 calc R . . . .
C14 C 0.2180(6) 0.5858(3) 0.3323(3) 0.0223(9) Uani 1 1 d . . . . .
H14 H 0.323670 0.577592 0.358402 0.027 Uiso 1 1 calc R . . . .
C15 C 0.0797(6) 0.4997(3) 0.2991(3) 0.0241(10) Uani 1 1 d . . . . .
C16 C -0.0879(6) 0.5068(4) 0.2709(3) 0.0286(10) Uani 1 1 d . . . . .
H16 H -0.113937 0.567111 0.271644 0.034 Uiso 1 1 calc R . . . .
C17 C -0.2151(7) 0.4245(4) 0.2420(4) 0.0346(12) Uani 1 1 d . . . . .
H17 H -0.326005 0.430570 0.225535 0.042 Uiso 1 1 calc R . . . .
C18 C -0.1787(7) 0.3349(4) 0.2376(4) 0.0342(12) Uani 1 1 d . . . . .
H18 H -0.265056 0.279978 0.217090 0.041 Uiso 1 1 calc R . . . .
C19 C -0.0148(7) 0.3248(4) 0.2633(4) 0.0329(11) Uani 1 1 d . . . . .
H19 H 0.009126 0.263039 0.258431 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1149(7) 0.4079(4) 0.2967(3) 0.0282(10) Uani 1 1 d . . . . .
C21 C 0.3251(8) 0.3158(5) 0.3300(5) 0.0482(15) Uani 1 1 d . . . . .
H21A H 0.313170 0.269369 0.268664 0.058 Uiso 1 1 calc R . . . .
H21B H 0.254812 0.285376 0.356770 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5035(10) 0.3424(6) 0.3863(7) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.572264 0.369400 0.357484 0.111 Uiso 1 1 calc GR . . . .
H22B H 0.538403 0.284033 0.391895 0.111 Uiso 1 1 calc GR . . . .
H22C H 0.514398 0.390746 0.445812 0.111 Uiso 1 1 calc GR . . . .
C23 C 0.5608(5) 0.9649(3) 0.6382(3) 0.0171(9) Uani 1 1 d . . . . .
C24 C 0.7124(6) 0.9388(3) 0.6808(3) 0.0231(10) Uani 1 1 d . . . . .
H24 H 0.779524 0.911819 0.644458 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7610(6) 0.9509(3) 0.7680(3) 0.0222(9) Uani 1 1 d . . . . .
H25 H 0.687432 0.970280 0.802406 0.027 Uiso 1 1 calc R . . . .
C26 C 0.9230(6) 0.9359(3) 0.8139(3) 0.0260(10) Uani 1 1 d . . . . .
C27 C 1.0672(7) 0.9572(4) 0.7887(4) 0.0317(11) Uani 1 1 d . . . . .
H27 H 1.058415 0.977126 0.739910 0.038 Uiso 1 1 calc R . . . .
C28 C 1.2217(7) 0.9492(4) 0.8351(4) 0.0439(14) Uani 1 1 d . . . . .
H28 H 1.315592 0.962612 0.816984 0.053 Uiso 1 1 calc R . . . .
C29 C 1.2363(8) 0.9210(5) 0.9087(4) 0.0440(15) Uani 1 1 d . . . . .
H29 H 1.340654 0.918194 0.941779 0.053 Uiso 1 1 calc R . . . .
C30 C 1.0954(7) 0.8972(4) 0.9327(4) 0.0361(12) Uani 1 1 d . . . . .
H30 H 1.105881 0.876813 0.981244 0.043 Uiso 1 1 calc R . . . .
C31 C 0.9385(6) 0.9029(4) 0.8862(3) 0.0276(10) Uani 1 1 d . . . . .
C32 C 0.8003(7) 0.8273(4) 0.9651(4) 0.0379(13) Uani 1 1 d . . . . .
H32A H 0.862280 0.873106 1.026343 0.045 Uiso 1 1 calc R . . . .
H32B H 0.856361 0.771963 0.947964 0.045 Uiso 1 1 calc R . . . .
C33 C 0.6244(9) 0.7908(6) 0.9619(6) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.562221 0.748805 0.900307 0.096 Uiso 1 1 calc GR . . . .
H33B H 0.572636 0.846380 0.983071 0.096 Uiso 1 1 calc GR . . . .
H33C H 0.625735 0.753791 1.000226 0.096 Uiso 1 1 calc GR . . . .
C36 C 0.8509(12) 0.7534(6) 0.4806(5) 0.0259(16) Uani 0.68 1 d . . P A 2
H36 H 0.759543 0.703230 0.441826 0.031 Uiso 0.68 1 calc R . P A 2
C35 C 1.1307(8) 0.7983(5) 0.5700(5) 0.0494(16) Uani 1 1 d . . . . .
H35A H 1.209427 0.852037 0.572149 0.074 Uiso 0.32 1 calc GR . P A 1
H35B H 1.181750 0.741672 0.564240 0.074 Uiso 0.32 1 calc GR . P A 1
H35C H 1.097558 0.818019 0.625053 0.074 Uiso 0.32 1 calc GR . P A 1
H35D H 1.167788 0.793946 0.628472 0.074 Uiso 0.68 1 calc GR . P A 2
H35E H 1.108536 0.863240 0.578075 0.074 Uiso 0.68 1 calc GR . P A 2
H35F H 1.216146 0.786653 0.539599 0.074 Uiso 0.68 1 calc GR . P A 2
C37 C 0.9949(13) 0.6262(6) 0.5055(6) 0.040(2) Uani 0.68 1 d . . P A 2
H37A H 1.082395 0.607097 0.478365 0.060 Uiso 0.68 1 calc GR . P A 2
H37B H 0.889850 0.583887 0.466214 0.060 Uiso 0.68 1 calc GR . P A 2
H37C H 1.017387 0.619869 0.563482 0.060 Uiso 0.68 1 calc GR . P A 2
C34 C 0.827(3) 0.6552(12) 0.4675(14) 0.044(4) Uani 0.32 1 d . . P A 1
H34A H 0.809640 0.670191 0.526493 0.067 Uiso 0.32 1 calc GR . P A 1
H34B H 0.893724 0.605442 0.456765 0.067 Uiso 0.32 1 calc GR . P A 1
H34C H 0.720740 0.631061 0.421520 0.067 Uiso 0.32 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.457(3) . ?
Dy1 O1W 2.353(3) . ?
Dy1 O2 2.391(3) . ?
Dy1 O4 2.446(3) . ?
Dy1 O5 2.413(3) . ?
Dy1 O7 2.459(3) 2_676 ?
Dy1 O8 2.405(3) . ?
Dy1 O8 2.529(3) 2_676 ?
Dy1 O10 2.380(3) . ?
Dy1 C23 2.843(4) 2_676 ?
S1 O10 1.464(6) . ?
S1 C35 1.991(8) . ?
S1 C34 1.760(19) . ?
O1 C1 1.238(6) . ?
O1W H1WA 0.8624 . ?
O1W H1WB 0.8630 . ?
O2 C1 1.286(5) . ?
O3 C9 1.366(6) . ?
O3 C10 1.440(6) . ?
O4 C12 1.248(6) . ?
O5 C12 1.294(5) . ?
O6 C20 1.350(7) . ?
O6 C21 1.438(7) . ?
O7 C23 1.264(6) . ?
O8 C23 1.291(5) . ?
O9 C31 1.361(7) . ?
O9 C32 1.431(6) . ?
O10 C36 1.260(8) . ?
N1 C36 1.323(11) . ?
N1 C35 1.369(10) . ?
N1 C37 1.452(10) . ?
C1 C2 1.484(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.329(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.470(6) . ?
C4 C5 1.403(7) . ?
C4 C9 1.422(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.469(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.325(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.471(7) . ?
C15 C16 1.402(7) . ?
C15 C20 1.399(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.493(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.458(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.328(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.472(7) . ?
C26 C27 1.405(8) . ?
C26 C31 1.409(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.500(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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 O7 79.10(11) . 2_676 ?
O1 Dy1 O8 130.14(10) . 2_676 ?
O1 Dy1 C23 103.16(12) . 2_676 ?
O1W Dy1 O1 128.15(10) . . ?
O1W Dy1 O2 74.93(10) . . ?
O1W Dy1 O4 138.02(11) . . ?
O1W Dy1 O5 143.77(10) . . ?
O1W Dy1 O7 97.47(11) . 2_676 ?
O1W Dy1 O8 74.96(10) . . ?
O1W Dy1 O8 74.49(10) . 2_676 ?
O1W Dy1 O10 75.21(11) . . ?
O1W Dy1 C23 90.87(11) . 2_676 ?
O2 Dy1 O1 53.80(10) . . ?
O2 Dy1 O4 120.85(11) . . ?
O2 Dy1 O5 134.26(10) . . ?
O2 Dy1 O7 76.28(10) . 2_676 ?
O2 Dy1 O8 148.78(10) . . ?
O2 Dy1 O8 114.05(10) . 2_676 ?
O2 Dy1 C23 99.04(11) . 2_676 ?
O4 Dy1 O1 74.42(11) . . ?
O4 Dy1 O7 123.29(11) . 2_676 ?
O4 Dy1 O8 121.07(10) . 2_676 ?
O4 Dy1 C23 120.66(11) . 2_676 ?
O5 Dy1 O1 86.00(10) . . ?
O5 Dy1 O4 53.91(10) . . ?
O5 Dy1 O7 75.28(10) . 2_676 ?
O5 Dy1 O8 73.30(10) . 2_676 ?
O5 Dy1 C23 66.76(11) . 2_676 ?
O7 Dy1 O8 52.17(10) 2_676 2_676 ?
O7 Dy1 C23 26.33(11) 2_676 2_676 ?
O8 Dy1 O1 152.55(11) . . ?
O8 Dy1 O4 78.17(11) . . ?
O8 Dy1 O5 76.65(10) . . ?
O8 Dy1 O7 115.81(10) . 2_676 ?
O8 Dy1 O8 64.83(11) . 2_676 ?
O8 Dy1 C23 26.99(11) 2_676 2_676 ?
O8 Dy1 C23 89.48(11) . 2_676 ?
O10 Dy1 O1 84.07(11) . . ?
O10 Dy1 O2 75.22(11) . . ?
O10 Dy1 O4 72.79(11) . . ?
O10 Dy1 O5 126.49(10) . . ?
O10 Dy1 O7 151.50(11) . 2_676 ?
O10 Dy1 O8 144.26(10) . 2_676 ?
O10 Dy1 O8 89.28(10) . . ?
O10 Dy1 C23 165.85(12) . 2_676 ?
O10 S1 C35 102.9(3) . . ?
O10 S1 C34 107.7(7) . . ?
C34 S1 C35 99.1(7) . . ?
C1 O1 Dy1 91.7(2) . . ?
Dy1 O1W H1WA 110.3 . . ?
Dy1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.8 . . ?
C1 O2 Dy1 93.5(3) . . ?
C9 O3 C10 116.4(4) . . ?
C12 O4 Dy1 92.7(3) . . ?
C12 O5 Dy1 93.1(2) . . ?
C20 O6 C21 119.4(4) . . ?
C23 O7 Dy1 94.1(2) . 2_676 ?
Dy1 O8 Dy1 115.17(11) . 2_676 ?
C23 O8 Dy1 90.2(2) . 2_676 ?
C23 O8 Dy1 144.4(3) . . ?
C31 O9 C32 116.9(4) . . ?
S1 O10 Dy1 135.2(2) . . ?
C36 O10 Dy1 131.0(4) . . ?
C36 N1 C35 121.2(6) . . ?
C36 N1 C37 121.9(8) . . ?
C35 N1 C37 116.9(6) . . ?
O1 C1 O2 120.8(4) . . ?
O1 C1 C2 123.4(4) . . ?
O2 C1 C2 115.8(4) . . ?
C1 C2 H2 117.3 . . ?
C3 C2 C1 125.4(4) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C9 117.5(4) . . ?
C9 C4 C3 120.9(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
O3 C9 C4 115.8(4) . . ?
O3 C9 C8 124.5(4) . . ?
C8 C9 C4 119.7(5) . . ?
O3 C10 H10A 110.4 . . ?
O3 C10 H10B 110.4 . . ?
O3 C10 C11 106.6(4) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 120.1(4) . . ?
O4 C12 C13 122.5(4) . . ?
O5 C12 C13 117.4(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 116.8 . . ?
C13 C14 C15 126.5(4) . . ?
C15 C14 H14 116.8 . . ?
C16 C15 C14 122.1(4) . . ?
C20 C15 C14 119.5(5) . . ?
C20 C15 C16 118.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
O6 C20 C15 115.7(4) . . ?
O6 C20 C19 124.2(4) . . ?
C19 C20 C15 120.1(5) . . ?
O6 C21 H21A 110.4 . . ?
O6 C21 H21B 110.4 . . ?
O6 C21 C22 106.8(5) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 118.3(4) . . ?
O7 C23 C24 122.1(4) . . ?
O8 C23 C24 119.3(4) . . ?
C23 C24 H24 117.8 . . ?
C25 C24 C23 124.4(4) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 H25 117.7 . . ?
C24 C25 C26 124.6(4) . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 C31 118.4(5) . . ?
C31 C26 C25 120.8(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
O9 C31 C26 115.6(4) . . ?
O9 C31 C30 125.2(5) . . ?
C30 C31 C26 119.3(5) . . ?
O9 C32 H32A 110.1 . . ?
O9 C32 H32B 110.1 . . ?
O9 C32 C33 107.8(5) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C36 N1 123.0(8) . . ?
O10 C36 H36 118.5 . . ?
N1 C36 H36 118.5 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
N1 C35 H35D 109.5 . . ?
N1 C35 H35E 109.5 . . ?
N1 C35 H35F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_original_sample_id EM50
_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_em58
_database_code_depnum_ccdc_archive 'CCDC 1850950'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35.6 H39.8 Er N0.6 O11 S0.4'
_chemical_formula_sum            'C35.60 H39.80 Er N0.60 O11 S0.40'
_chemical_formula_weight         832.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.432(5)
_cell_length_b                   14.743(9)
_cell_length_c                   16.443(11)
_cell_angle_alpha                110.89(2)
_cell_angle_beta                 103.676(16)
_cell_angle_gamma                95.403(14)
_cell_volume                     1819(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      65.998
_cell_measurement_theta_min      3.016
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.7887.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20588
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.884
_diffrn_reflns_theta_max         65.884
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5202
_reflns_number_total             6156
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.024
_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)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: S1(0.4) N1(0.6) C36(0.6) H36(0.6) H35A(0.4) H35B(0.4) H35C(0.4)
 C37(0.6) H37A(0.6) H37B(0.6) H37C(0.6) C34(0.4) H34A(0.4) H34B(0.4) H34C(0.4)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C36(H36)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_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
Er1 Er 0.63152(3) 0.91025(2) 0.42282(2) 0.02384(13) Uani 1 1 d . . . . .
S1 S 0.9304(6) 0.7651(3) 0.4632(3) 0.0360(9) Uani 0.4 1 d . . P A 1
O1 O 0.6658(5) 0.7950(3) 0.2818(3) 0.0423(10) Uani 1 1 d . . . . .
O1W O 0.8214(4) 1.0488(3) 0.5358(3) 0.0329(8) Uani 1 1 d . . . . .
H1WA H 0.902298 1.030979 0.567372 0.049 Uiso 1 1 d GR . . . .
H1WB H 0.774868 1.081779 0.576582 0.049 Uiso 1 1 d GR . . . .
O2 O 0.8599(4) 0.9302(3) 0.3634(3) 0.0301(8) Uani 1 1 d . . . . .
O3 O 0.7744(6) 0.5822(3) -0.0122(3) 0.0468(11) Uani 1 1 d . . . . .
O4 O 0.5005(5) 0.7469(3) 0.4040(3) 0.0378(9) Uani 1 1 d . . . . .
O5 O 0.3406(4) 0.8371(2) 0.3543(3) 0.0284(8) Uani 1 1 d . . . . .
O6 O 0.2848(6) 0.4095(3) 0.3313(4) 0.0585(14) Uani 1 1 d . . . . .
O7 O 0.4668(5) 1.0092(3) 0.6815(3) 0.0364(9) Uani 1 1 d . . . . .
O8 O 0.5251(4) 0.9478(3) 0.5509(3) 0.0304(8) Uani 1 1 d . . . . .
O9 O 0.7896(6) 0.8757(3) 0.9008(3) 0.0481(11) Uani 1 1 d . . . . .
O10 O 0.8390(5) 0.8436(3) 0.4944(3) 0.0399(10) Uani 1 1 d . . . . .
N1 N 0.9901(13) 0.7304(7) 0.5187(7) 0.048(2) Uani 0.6 1 d . . P A 2
C1 C 0.8033(6) 0.8460(4) 0.2942(4) 0.0277(11) Uani 1 1 d . . . . .
C2 C 0.9110(7) 0.8167(4) 0.2341(4) 0.0356(13) Uani 1 1 d . . . . .
H2 H 1.011914 0.859583 0.250367 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8779(7) 0.7354(4) 0.1593(4) 0.0333(12) Uani 1 1 d . . . . .
H3 H 0.776521 0.692421 0.141361 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9904(8) 0.7089(4) 0.1029(4) 0.0364(13) Uani 1 1 d . . . . .
C5 C 1.1556(8) 0.7608(5) 0.1324(4) 0.0409(14) Uani 1 1 d . . . . .
H5 H 1.194974 0.811028 0.190242 0.049 Uiso 1 1 calc R . . . .
C6 C 1.2606(9) 0.7402(6) 0.0789(5) 0.0525(17) Uani 1 1 d . . . . .
H6 H 1.368818 0.776403 0.099755 0.063 Uiso 1 1 calc R . . . .
C7 C 1.2030(10) 0.6644(6) -0.0069(5) 0.0557(18) Uani 1 1 d . . . . .
H7 H 1.273941 0.649721 -0.043348 0.067 Uiso 1 1 calc R . . . .
C8 C 1.0445(9) 0.6112(5) -0.0389(5) 0.0503(17) Uani 1 1 d . . . . .
H8 H 1.008382 0.560920 -0.096715 0.060 Uiso 1 1 calc R . . . .
C9 C 0.9349(8) 0.6318(4) 0.0151(4) 0.0375(13) Uani 1 1 d . . . . .
C10 C 0.7127(10) 0.5057(5) -0.1027(5) 0.0542(17) Uani 1 1 d . . . . .
H10A H 0.781060 0.455610 -0.109762 0.065 Uiso 1 1 calc R . . . .
H10B H 0.716657 0.533744 -0.147519 0.065 Uiso 1 1 calc R . . . .
C11 C 0.5355(10) 0.4599(6) -0.1167(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.492389 0.408653 -0.176569 0.100 Uiso 1 1 calc GR . . . .
H11B H 0.468630 0.509827 -0.110076 0.100 Uiso 1 1 calc GR . . . .
H11C H 0.532821 0.432150 -0.072222 0.100 Uiso 1 1 calc GR . . . .
C12 C 0.3597(7) 0.7555(4) 0.3647(4) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.2127(7) 0.6756(4) 0.3283(4) 0.0374(13) Uani 1 1 d . . . . .
H13 H 0.110175 0.686429 0.301345 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2230(7) 0.5875(4) 0.3330(4) 0.0341(12) Uani 1 1 d . . . . .
H14 H 0.327957 0.579494 0.360031 0.041 Uiso 1 1 calc R . . . .
C15 C 0.0861(8) 0.5020(4) 0.3000(4) 0.0359(13) Uani 1 1 d . . . . .
C16 C -0.0803(8) 0.5088(4) 0.2716(5) 0.0414(14) Uani 1 1 d . . . . .
H16 H -0.106034 0.568816 0.271659 0.050 Uiso 1 1 calc R . . . .
C17 C -0.2083(9) 0.4279(5) 0.2432(5) 0.0513(17) Uani 1 1 d . . . . .
H17 H -0.318628 0.434301 0.226260 0.062 Uiso 1 1 calc R . . . .
C18 C -0.1709(9) 0.3387(5) 0.2405(5) 0.0545(18) Uani 1 1 d . . . . .
H18 H -0.256437 0.284223 0.220576 0.065 Uiso 1 1 calc R . . . .
C19 C -0.0061(10) 0.3286(5) 0.2671(5) 0.0512(17) Uani 1 1 d . . . . .
H19 H 0.018363 0.267188 0.263112 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1211(8) 0.4107(4) 0.2997(5) 0.0398(14) Uani 1 1 d . . . . .
C21 C 0.3339(11) 0.3200(6) 0.3318(7) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.319594 0.273948 0.270069 0.087 Uiso 1 1 calc R . . . .
H21B H 0.265701 0.289476 0.358657 0.087 Uiso 1 1 calc R . . . .
C22 C 0.5075(12) 0.3433(8) 0.3845(10) 0.103(4) Uani 1 1 d . . . . .
H22A H 0.574118 0.372836 0.357152 0.154 Uiso 1 1 calc GR . . . .
H22B H 0.542769 0.283681 0.385894 0.154 Uiso 1 1 calc GR . . . .
H22C H 0.520445 0.388814 0.445497 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.5585(7) 0.9643(4) 0.6366(4) 0.0273(11) Uani 1 1 d . . . . .
C24 C 0.7098(7) 0.9377(4) 0.6801(4) 0.0353(13) Uani 1 1 d . . . . .
H24 H 0.777647 0.910704 0.644406 0.042 Uiso 1 1 calc R . . . .
C25 C 0.7565(8) 0.9493(4) 0.7664(4) 0.0356(13) Uani 1 1 d . . . . .
H25 H 0.682318 0.967778 0.800314 0.043 Uiso 1 1 calc R . . . .
C26 C 0.9203(8) 0.9345(4) 0.8127(4) 0.0402(14) Uani 1 1 d . . . . .
C27 C 1.0625(9) 0.9553(5) 0.7895(5) 0.0500(16) Uani 1 1 d . . . . .
H27 H 1.053092 0.975823 0.741522 0.060 Uiso 1 1 calc R . . . .
C28 C 1.2170(10) 0.9471(6) 0.8338(6) 0.0601(19) Uani 1 1 d . . . . .
H28 H 1.309795 0.959740 0.815315 0.072 Uiso 1 1 calc R . . . .
C29 C 1.2302(10) 0.9193(6) 0.9073(6) 0.064(2) Uani 1 1 d . . . . .
H29 H 1.334356 0.916488 0.940317 0.077 Uiso 1 1 calc R . . . .
C30 C 1.0917(10) 0.8958(5) 0.9318(5) 0.0573(19) Uani 1 1 d . . . . .
H30 H 1.102668 0.875594 0.979994 0.069 Uiso 1 1 calc R . . . .
C31 C 0.9338(8) 0.9021(4) 0.8844(5) 0.0449(15) Uani 1 1 d . . . . .
C32 C 0.7947(10) 0.8271(6) 0.9645(6) 0.060(2) Uani 1 1 d . . . . .
H32A H 0.856010 0.873176 1.025677 0.073 Uiso 1 1 calc R . . . .
H32B H 0.850202 0.771337 0.948095 0.073 Uiso 1 1 calc R . . . .
C33 C 0.6235(12) 0.7928(8) 0.9610(8) 0.090(3) Uani 1 1 d . . . . .
H33A H 0.559038 0.755812 0.898818 0.135 Uiso 1 1 calc GR . . . .
H33B H 0.575713 0.848873 0.987132 0.135 Uiso 1 1 calc GR . . . .
H33C H 0.623535 0.751338 0.994623 0.135 Uiso 1 1 calc GR . . . .
C36 C 0.8533(16) 0.7568(8) 0.4792(8) 0.038(2) Uani 0.6 1 d . . P A 2
H36 H 0.764302 0.706815 0.438032 0.045 Uiso 0.6 1 calc R . P A 2
C35 C 1.1276(9) 0.7987(6) 0.5678(7) 0.064(2) Uani 1 1 d . . . . .
H35A H 1.172787 0.868319 0.591562 0.096 Uiso 0.4 1 calc GR . P A 1
H35B H 1.209727 0.761990 0.548931 0.096 Uiso 0.4 1 calc GR . P A 1
H35C H 1.096668 0.782216 0.614173 0.096 Uiso 0.4 1 calc GR . P A 1
C37 C 0.9926(19) 0.6273(9) 0.5046(10) 0.061(3) Uani 0.6 1 d . . P A 2
H37A H 1.072652 0.604812 0.472990 0.092 Uiso 0.6 1 calc GR . P A 2
H37B H 0.884268 0.587524 0.469209 0.092 Uiso 0.6 1 calc GR . P A 2
H37C H 1.022543 0.621620 0.562451 0.092 Uiso 0.6 1 calc GR . P A 2
C34 C 0.818(2) 0.6574(13) 0.4671(18) 0.066(6) Uani 0.4 1 d . . P A 1
H34A H 0.777808 0.676891 0.519604 0.099 Uiso 0.4 1 calc GR . P A 1
H34B H 0.890485 0.611689 0.470605 0.099 Uiso 0.4 1 calc GR . P A 1
H34C H 0.725316 0.626271 0.413136 0.099 Uiso 0.4 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.439(4) . ?
Er1 O1W 2.336(4) . ?
Er1 O2 2.396(4) . ?
Er1 O4 2.434(4) . ?
Er1 O5 2.404(4) . ?
Er1 O7 2.451(4) 2_676 ?
Er1 O8 2.388(4) . ?
Er1 O8 2.541(4) 2_676 ?
Er1 O10 2.363(4) . ?
Er1 C23 2.837(5) 2_676 ?
S1 O10 1.459(5) . ?
S1 C35 1.963(10) . ?
S1 C34 1.800(18) . ?
O1 C1 1.251(7) . ?
O1W H1WA 0.8760 . ?
O1W H1WB 0.8766 . ?
O2 C1 1.298(7) . ?
O3 C9 1.363(8) . ?
O3 C10 1.445(8) . ?
O4 C12 1.252(7) . ?
O5 C12 1.293(6) . ?
O6 C20 1.359(8) . ?
O6 C21 1.422(8) . ?
O7 C23 1.264(7) . ?
O8 C23 1.296(7) . ?
O9 C31 1.358(9) . ?
O9 C32 1.461(8) . ?
O10 C36 1.236(11) . ?
N1 C36 1.347(15) . ?
N1 C35 1.330(13) . ?
N1 C37 1.457(15) . ?
C1 C2 1.478(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.323(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.462(8) . ?
C4 C5 1.406(9) . ?
C4 C9 1.417(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.467(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.339(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.469(8) . ?
C15 C16 1.395(9) . ?
C15 C20 1.404(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.451(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.469(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.323(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.487(8) . ?
C26 C27 1.381(10) . ?
C26 C31 1.407(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.464(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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 Er1 O7 78.80(15) . 2_676 ?
O1 Er1 O8 129.83(15) . 2_676 ?
O1 Er1 C23 102.68(17) . 2_676 ?
O1W Er1 O1 128.53(13) . . ?
O1W Er1 O2 74.51(13) . . ?
O1W Er1 O4 138.60(15) . . ?
O1W Er1 O5 144.11(12) . . ?
O1W Er1 O7 96.32(15) . 2_676 ?
O1W Er1 O8 75.56(13) . . ?
O1W Er1 O8 74.18(13) . 2_676 ?
O1W Er1 O10 75.62(14) . . ?
O1W Er1 C23 90.11(15) . 2_676 ?
O2 Er1 O1 54.43(13) . . ?
O2 Er1 O4 120.82(13) . . ?
O2 Er1 O5 133.83(14) . . ?
O2 Er1 O7 76.01(13) . 2_676 ?
O2 Er1 O8 114.37(12) . 2_676 ?
O2 Er1 C23 98.94(14) . 2_676 ?
O4 Er1 O1 74.22(15) . . ?
O4 Er1 O7 123.93(14) . 2_676 ?
O4 Er1 O8 120.93(12) . 2_676 ?
O4 Er1 C23 121.04(14) . 2_676 ?
O5 Er1 O1 84.81(14) . . ?
O5 Er1 O4 54.14(12) . . ?
O5 Er1 O7 75.47(13) . 2_676 ?
O5 Er1 O8 73.35(12) . 2_676 ?
O5 Er1 C23 66.91(13) . 2_676 ?
O7 Er1 O8 52.43(13) 2_676 2_676 ?
O7 Er1 C23 26.38(14) 2_676 2_676 ?
O8 Er1 O1 152.05(13) . . ?
O8 Er1 O2 148.81(13) . . ?
O8 Er1 O4 77.93(14) . . ?
O8 Er1 O5 77.08(13) . . ?
O8 Er1 O7 116.06(13) . 2_676 ?
O8 Er1 O8 64.71(14) . 2_676 ?
O8 Er1 C23 89.69(14) . 2_676 ?
O8 Er1 C23 27.19(15) 2_676 2_676 ?
O10 Er1 O1 84.71(16) . . ?
O10 Er1 O2 75.03(14) . . ?
O10 Er1 O4 72.79(14) . . ?
O10 Er1 O5 126.77(13) . . ?
O10 Er1 O7 151.04(14) . 2_676 ?
O10 Er1 O8 89.25(14) . . ?
O10 Er1 O8 144.08(14) . 2_676 ?
O10 Er1 C23 165.49(15) . 2_676 ?
O10 S1 C35 103.3(4) . . ?
O10 S1 C34 105.3(7) . . ?
C34 S1 C35 100.4(8) . . ?
C1 O1 Er1 92.2(3) . . ?
Er1 O1W H1WA 110.8 . . ?
Er1 O1W H1WB 110.6 . . ?
H1WA O1W H1WB 103.2 . . ?
C1 O2 Er1 92.9(3) . . ?
C9 O3 C10 117.7(5) . . ?
C12 O4 Er1 92.9(3) . . ?
C12 O5 Er1 93.2(3) . . ?
C20 O6 C21 119.8(5) . . ?
C23 O7 Er1 94.1(3) . 2_676 ?
Er1 O8 Er1 115.29(14) . 2_676 ?
C23 O8 Er1 145.6(3) . . ?
C23 O8 Er1 89.2(3) . 2_676 ?
C31 O9 C32 118.3(5) . . ?
S1 O10 Er1 135.2(3) . . ?
C36 O10 Er1 131.0(6) . . ?
C36 N1 C37 121.0(11) . . ?
C35 N1 C36 119.5(9) . . ?
C35 N1 C37 119.3(10) . . ?
O1 C1 O2 120.3(5) . . ?
O1 C1 C2 123.9(5) . . ?
O2 C1 C2 115.8(4) . . ?
C1 C2 H2 116.8 . . ?
C3 C2 C1 126.3(5) . . ?
C3 C2 H2 116.8 . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(5) . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 C9 117.5(5) . . ?
C9 C4 C3 121.0(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.3(6) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(7) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
O3 C9 C4 116.6(5) . . ?
O3 C9 C8 124.0(6) . . ?
C8 C9 C4 119.5(6) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
O3 C10 C11 108.3(6) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 119.7(5) . . ?
O4 C12 C13 122.6(5) . . ?
O5 C12 C13 117.7(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 116.6 . . ?
C13 C14 C15 126.9(6) . . ?
C15 C14 H14 116.6 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 C20 118.0(5) . . ?
C20 C15 C14 119.7(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
O6 C20 C15 115.4(5) . . ?
O6 C20 C19 124.1(6) . . ?
C19 C20 C15 120.6(6) . . ?
O6 C21 H21A 110.0 . . ?
O6 C21 H21B 110.0 . . ?
O6 C21 C22 108.3(7) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 119.1(5) . . ?
O7 C23 C24 122.0(5) . . ?
O8 C23 C24 118.7(5) . . ?
C23 C24 H24 117.7 . . ?
C25 C24 C23 124.7(6) . . ?
C25 C24 H24 117.7 . . ?
C24 C25 H25 118.0 . . ?
C24 C25 C26 124.1(6) . . ?
C26 C25 H25 118.0 . . ?
C27 C26 C25 121.7(6) . . ?
C27 C26 C31 118.5(6) . . ?
C31 C26 C25 119.7(6) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.1(7) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.9(7) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
O9 C31 C26 116.6(6) . . ?
O9 C31 C30 124.4(7) . . ?
C30 C31 C26 118.9(7) . . ?
O9 C32 H32A 110.0 . . ?
O9 C32 H32B 110.0 . . ?
O9 C32 C33 108.4(7) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C36 N1 123.9(10) . . ?
O10 C36 H36 118.0 . . ?
N1 C36 H36 118.0 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_original_sample_id EM58
_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_em7
_database_code_depnum_ccdc_archive 'CCDC 1850948'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N O11 Tb'
_chemical_formula_sum            'C36 H42 N O11 Tb'
_chemical_formula_weight         823.62
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   9.0353(3)
_cell_length_b                   15.2780(6)
_cell_length_c                   15.3738(6)
_cell_angle_alpha                60.453(2)
_cell_angle_beta                 74.399(2)
_cell_angle_gamma                89.018(2)
_cell_volume                     1761.24(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      64.710
_cell_measurement_theta_min      3.357
_shelx_estimated_absorpt_T_max   0.369
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    10.388
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.7187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33016
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        64.704
_diffrn_reflns_theta_max         64.704
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5399
_reflns_number_total             5799
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.092
_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)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33B) = Uanis(C33A)
Uanis(C32A) = Uanis(C32B)
3. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(1)
5.a Rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C32A(H32A,H32B), C32B(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C14(H14), C17(H17), C27(H27), C28(H28), C29(H29),
 C30(H30)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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
Tb1 Tb 0.21271(2) 0.96847(2) 0.43698(2) 0.01741(10) Uani 1 1 d . . . . .
O1 O 0.3647(3) 0.9868(3) 0.2738(2) 0.0349(7) Uani 1 1 d . . . . .
O1W O 0.2726(3) 1.0542(2) 0.5234(2) 0.0241(6) Uani 1 1 d . . . . .
H1WA H 0.335478 1.022034 0.560717 0.036 Uiso 1 1 d GR . . . .
H1WB H 0.189046 1.051340 0.570981 0.036 Uiso 1 1 d GR . . . .
O2 O 0.4996(3) 0.9979(2) 0.3675(2) 0.0268(6) Uani 1 1 d . . . . .
O3 O 0.8112(3) 1.1189(2) -0.0226(2) 0.0300(6) Uani 1 1 d . . . . .
O4 O 0.1619(3) 0.8041(2) 0.4518(3) 0.0313(7) Uani 1 1 d . . . . .
O5 O 0.0141(3) 0.9187(2) 0.3828(2) 0.0231(6) Uani 1 1 d . . . . .
O6 O -0.0891(3) 0.5923(2) 0.3686(3) 0.0343(7) Uani 1 1 d . . . . .
O7 O -0.2456(3) 0.8500(2) 0.7009(2) 0.0322(7) Uani 1 1 d . . . . .
O8 O -0.0205(3) 0.90876(18) 0.5816(2) 0.0218(6) Uani 1 1 d . . . . .
O9 O -0.3399(7) 0.4739(4) 0.9052(5) 0.097(2) Uani 1 1 d . . . . .
O10 O 0.3010(3) 0.8484(2) 0.5785(2) 0.0303(6) Uani 1 1 d . . . . .
N1 N 0.4464(4) 0.7294(3) 0.6567(3) 0.0310(8) Uani 1 1 d . . . . .
C1 C 0.4933(4) 1.0064(3) 0.2821(3) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.6335(5) 1.0386(3) 0.1903(3) 0.0272(9) Uani 1 1 d . . . . .
H2 H 0.611(5) 1.036(3) 0.135(4) 0.019(10) Uiso 1 1 d . . . . .
C3 C 0.7741(5) 1.0630(3) 0.1901(3) 0.0261(8) Uani 1 1 d . . . . .
H3 H 0.791(5) 1.053(3) 0.253(4) 0.022(11) Uiso 1 1 d . . . . .
C4 C 0.9240(4) 1.0928(3) 0.1085(3) 0.0239(8) Uani 1 1 d . . . . .
C5 C 1.0570(5) 1.0952(3) 0.1372(4) 0.0320(10) Uani 1 1 d . . . . .
H5 H 1.034(6) 1.079(4) 0.208(5) 0.033(13) Uiso 1 1 d . . . . .
C6 C 1.2051(5) 1.1184(3) 0.0677(4) 0.0406(12) Uani 1 1 d . . . . .
H6 H 1.294144 1.118569 0.089352 0.049 Uiso 1 1 calc R . . . .
C7 C 1.2206(5) 1.1414(4) -0.0332(4) 0.0389(11) Uani 1 1 d . . . . .
H7 H 1.321137 1.157469 -0.081575 0.047 Uiso 1 1 calc R . . . .
C8 C 1.0902(5) 1.1411(3) -0.0651(4) 0.0342(10) Uani 1 1 d . . . . .
H8 H 1.102026 1.157007 -0.134811 0.041 Uiso 1 1 calc R . . . .
C9 C 0.9433(5) 1.1176(3) 0.0051(3) 0.0263(9) Uani 1 1 d . . . . .
C10 C 0.8252(6) 1.1401(4) -0.1263(4) 0.0342(10) Uani 1 1 d . . . . .
H10A H 0.867(7) 1.207(5) -0.180(5) 0.043(15) Uiso 1 1 d . . . . .
H10B H 0.893(8) 1.104(5) -0.158(6) 0.07(2) Uiso 1 1 d . . . . .
C11 C 0.6661(6) 1.1274(4) -0.1322(4) 0.0446(12) Uani 1 1 d . . . . .
H11A H 0.611813 1.060261 -0.075129 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.672539 1.133367 -0.199664 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.609108 1.180091 -0.125846 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.0538(4) 0.8305(3) 0.4109(3) 0.0213(8) Uani 1 1 d . . . . .
C13 C -0.0304(5) 0.7560(3) 0.3993(3) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.011(5) 0.700(3) 0.411(3) 0.015(10) Uiso 1 1 d . . . . .
C14 C -0.1585(5) 0.7749(3) 0.3690(3) 0.0260(8) Uani 1 1 d . . . . .
H14 H -0.184734 0.841233 0.349386 0.031 Uiso 1 1 calc R . . . .
C15 C -0.2653(5) 0.7091(3) 0.3614(3) 0.0257(8) Uani 1 1 d . . . . .
C16 C -0.4111(5) 0.7392(4) 0.3535(4) 0.0333(10) Uani 1 1 d . . . . .
H16 H -0.429(6) 0.811(4) 0.351(4) 0.037(13) Uiso 1 1 d . . . . .
C17 C -0.5233(6) 0.6789(4) 0.3522(4) 0.0416(11) Uani 1 1 d . . . . .
H17 H -0.622209 0.699640 0.348388 0.050 Uiso 1 1 calc R . . . .
C18 C -0.4897(6) 0.5894(4) 0.3563(5) 0.0425(12) Uani 1 1 d . . . . .
H18 H -0.554(6) 0.546(4) 0.360(4) 0.036(13) Uiso 1 1 d . . . . .
C19 C -0.3445(6) 0.5589(4) 0.3603(5) 0.0408(11) Uani 1 1 d . . . . .
H19 H -0.333(5) 0.499(4) 0.363(4) 0.028(12) Uiso 1 1 d . . . . .
C20 C -0.2332(5) 0.6179(3) 0.3640(3) 0.0277(9) Uani 1 1 d . . . . .
C21 C -0.0459(6) 0.5051(4) 0.3605(5) 0.0432(12) Uani 1 1 d . . . . .
H21A H -0.060378 0.511149 0.296247 0.052 Uiso 1 1 calc R . . . .
H21B H -0.110158 0.442363 0.421950 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1219(6) 0.5024(4) 0.3563(5) 0.0472(13) Uani 1 1 d . . . . .
H22A H 0.184087 0.564513 0.294474 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.156551 0.443176 0.352007 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.134608 0.497887 0.419670 0.071 Uiso 1 1 calc GR . . . .
C23 C -0.1132(4) 0.8352(3) 0.6641(3) 0.0213(8) Uani 1 1 d . . . . .
C24 C -0.0577(5) 0.7359(3) 0.7133(4) 0.0293(9) Uani 1 1 d . . . . .
H24 H 0.050(7) 0.730(4) 0.685(4) 0.038(14) Uiso 1 1 d . . . . .
C25 C -0.1455(5) 0.6531(3) 0.7972(4) 0.0321(9) Uani 1 1 d . . . . .
H25 H -0.252(7) 0.659(4) 0.827(4) 0.035(13) Uiso 1 1 d . . . . .
C26 C -0.0900(6) 0.5559(3) 0.8497(4) 0.0362(10) Uani 1 1 d . U . . .
C27 C 0.0632(7) 0.5514(4) 0.8491(5) 0.0507(13) Uani 1 1 d . U . . .
H27 H 0.132948 0.612603 0.813775 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1168(10) 0.4596(5) 0.8986(6) 0.0730(19) Uani 1 1 d . U . . .
H28 H 0.222984 0.457668 0.895957 0.088 Uiso 1 1 calc R . . . .
C29 C 0.0152(12) 0.3710(4) 0.9519(6) 0.082(2) Uani 1 1 d . U . . .
H29 H 0.051848 0.307786 0.986564 0.099 Uiso 1 1 calc R . . . .
C30 C -0.1393(12) 0.3725(4) 0.9557(6) 0.081(2) Uani 1 1 d . U . . .
H30 H -0.208267 0.310754 0.992631 0.097 Uiso 1 1 calc R . . . .
C31 C -0.1932(9) 0.4645(4) 0.9055(5) 0.0605(16) Uani 1 1 d . U . . .
C32A C -0.402(2) 0.3604(15) 0.9521(16) 0.065(3) Uani 0.367(10) 1 d . . P A 1
H32A H -0.347126 0.332591 0.908024 0.078 Uiso 0.367(10) 1 calc R . P A 1
H32B H -0.397881 0.317013 1.024772 0.078 Uiso 0.367(10) 1 calc R . P A 1
C32B C -0.4765(14) 0.3982(9) 0.9723(9) 0.065(3) Uani 0.633(10) 1 d . . P A 2
H32C H -0.464193 0.348955 1.041401 0.078 Uiso 0.633(10) 1 calc R . P A 2
H32D H -0.571220 0.429922 0.982393 0.078 Uiso 0.633(10) 1 calc R . P A 2
C33A C -0.556(3) 0.375(2) 0.947(2) 0.090(4) Uani 0.367(10) 1 d . . P A 1
H33A H -0.561481 0.390095 0.878525 0.134 Uiso 0.367(10) 1 calc GR . P A 1
H33B H -0.586416 0.431111 0.958496 0.134 Uiso 0.367(10) 1 calc GR . P A 1
H33C H -0.626812 0.312474 1.002050 0.134 Uiso 0.367(10) 1 calc GR . P A 1
C33B C -0.4794(17) 0.3510(13) 0.9108(13) 0.090(4) Uani 0.633(10) 1 d . . P A 2
H33D H -0.506473 0.398916 0.847608 0.134 Uiso 0.633(10) 1 calc GR . P A 2
H33E H -0.556750 0.290004 0.952504 0.134 Uiso 0.633(10) 1 calc GR . P A 2
H33F H -0.376850 0.332203 0.890783 0.134 Uiso 0.633(10) 1 calc GR . P A 2
C34 C 0.3919(5) 0.7867(3) 0.5791(4) 0.0300(9) Uani 1 1 d . . . . .
H34 H 0.431(6) 0.772(4) 0.517(5) 0.041(14) Uiso 1 1 d . . . . .
C35 C 0.4102(6) 0.7377(4) 0.7505(4) 0.0400(11) Uani 1 1 d . . . . .
H35A H 0.499180 0.775585 0.747920 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.387432 0.669510 0.812705 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.319592 0.773380 0.753903 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.5653(7) 0.6665(5) 0.6459(5) 0.0547(14) Uani 1 1 d . . . . .
H36A H 0.567538 0.657712 0.586586 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.541494 0.599886 0.710268 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.666801 0.699562 0.633634 0.082 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
Tb1 O1 2.393(3) . ?
Tb1 O1W 2.428(3) . ?
Tb1 O2 2.478(3) . ?
Tb1 O4 2.448(3) . ?
Tb1 O5 2.442(3) . ?
Tb1 O7 2.483(3) 2_576 ?
Tb1 O8 2.400(3) . ?
Tb1 O8 2.499(2) 2_576 ?
Tb1 O10 2.384(3) . ?
Tb1 C23 2.878(4) 2_576 ?
O1 C1 1.259(5) . ?
O1W H1WA 0.8836 . ?
O1W H1WB 0.8836 . ?
O2 C1 1.270(5) . ?
O3 C9 1.368(5) . ?
O3 C10 1.430(6) . ?
O4 C12 1.257(5) . ?
O5 C12 1.274(5) . ?
O6 C20 1.363(5) . ?
O6 C21 1.435(5) . ?
O7 C23 1.248(5) . ?
O8 C23 1.276(5) . ?
O9 C31 1.332(10) . ?
O9 C32A 1.558(19) . ?
O9 C32B 1.454(11) . ?
O10 C34 1.237(5) . ?
N1 C34 1.304(6) . ?
N1 C35 1.458(6) . ?
N1 C36 1.461(6) . ?
C1 C2 1.488(6) . ?
C2 H2 0.94(5) . ?
C2 C3 1.329(6) . ?
C3 H3 0.96(5) . ?
C3 C4 1.469(6) . ?
C4 C5 1.393(6) . ?
C4 C9 1.400(6) . ?
C5 H5 0.96(6) . ?
C5 C6 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C10 H10A 0.94(6) . ?
C10 H10B 1.01(8) . ?
C10 C11 1.487(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.487(6) . ?
C13 H13 0.88(5) . ?
C13 C14 1.336(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.473(6) . ?
C15 C16 1.404(6) . ?
C15 C20 1.401(6) . ?
C16 H16 1.09(5) . ?
C16 C17 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 H18 0.86(6) . ?
C18 C19 1.392(7) . ?
C19 H19 0.90(5) . ?
C19 C20 1.394(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.473(6) . ?
C24 H24 0.98(6) . ?
C24 C25 1.330(6) . ?
C25 H25 0.97(6) . ?
C25 C26 1.455(7) . ?
C26 C27 1.383(8) . ?
C26 C31 1.411(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.42(4) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.448(19) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34 1.06(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O1W 127.02(10) . . ?
O1 Tb1 O2 53.31(10) . . ?
O1 Tb1 O4 74.50(11) . . ?
O1 Tb1 O5 79.01(9) . . ?
O1 Tb1 O7 71.70(11) . 2_576 ?
O1 Tb1 O8 113.68(10) . 2_576 ?
O1 Tb1 O8 152.20(10) . . ?
O1 Tb1 C23 92.69(11) . 2_576 ?
O1W Tb1 O2 80.33(9) . . ?
O1W Tb1 O4 145.47(10) . . ?
O1W Tb1 O5 146.01(9) . . ?
O1W Tb1 O7 78.02(10) . 2_576 ?
O1W Tb1 O8 75.71(9) . 2_576 ?
O1W Tb1 C23 75.07(10) . 2_576 ?
O2 Tb1 O7 81.48(9) . 2_576 ?
O2 Tb1 O8 130.69(9) . 2_576 ?
O2 Tb1 C23 105.84(10) . 2_576 ?
O4 Tb1 O2 99.60(10) . . ?
O4 Tb1 O7 136.41(11) . 2_576 ?
O4 Tb1 O8 124.08(9) . 2_576 ?
O4 Tb1 C23 135.96(11) . 2_576 ?
O5 Tb1 O2 131.37(9) . . ?
O5 Tb1 O4 53.39(9) . . ?
O5 Tb1 O7 93.32(10) . 2_576 ?
O5 Tb1 O8 73.27(9) . 2_576 ?
O5 Tb1 C23 83.08(10) . 2_576 ?
O7 Tb1 O8 51.84(9) 2_576 2_576 ?
O7 Tb1 C23 25.58(10) 2_576 2_576 ?
O8 Tb1 O1W 80.41(9) . . ?
O8 Tb1 O2 150.48(9) . . ?
O8 Tb1 O4 84.11(10) . . ?
O8 Tb1 O5 73.98(9) . . ?
O8 Tb1 O7 115.88(9) . 2_576 ?
O8 Tb1 O8 64.50(10) . 2_576 ?
O8 Tb1 C23 26.26(10) 2_576 2_576 ?
O8 Tb1 C23 90.49(9) . 2_576 ?
O10 Tb1 O1 111.41(11) . . ?
O10 Tb1 O1W 72.65(10) . . ?
O10 Tb1 O2 74.49(10) . . ?
O10 Tb1 O4 74.12(10) . . ?
O10 Tb1 O5 122.10(9) . . ?
O10 Tb1 O7 144.58(10) . 2_576 ?
O10 Tb1 O8 134.47(10) . 2_576 ?
O10 Tb1 O8 78.52(9) . . ?
O10 Tb1 C23 147.18(11) . 2_576 ?
C1 O1 Tb1 95.3(2) . . ?
Tb1 O1W H1WA 111.1 . . ?
Tb1 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 103.0 . . ?
C1 O2 Tb1 91.1(2) . . ?
C9 O3 C10 118.8(3) . . ?
C12 O4 Tb1 93.2(2) . . ?
C12 O5 Tb1 93.0(2) . . ?
C20 O6 C21 118.4(3) . . ?
C23 O7 Tb1 95.2(2) . 2_576 ?
Tb1 O8 Tb1 115.50(10) . 2_576 ?
C23 O8 Tb1 93.7(2) . 2_576 ?
C23 O8 Tb1 149.6(2) . . ?
C31 O9 C32A 99.0(10) . . ?
C31 O9 C32B 128.2(7) . . ?
C34 O10 Tb1 128.3(3) . . ?
C34 N1 C35 121.4(4) . . ?
C34 N1 C36 120.9(4) . . ?
C35 N1 C36 117.0(4) . . ?
O1 C1 O2 119.6(3) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 122.4(4) . . ?
C1 C2 H2 112(3) . . ?
C3 C2 C1 122.8(4) . . ?
C3 C2 H2 125(3) . . ?
C2 C3 H3 120(3) . . ?
C2 C3 C4 129.9(4) . . ?
C4 C3 H3 109(3) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C9 117.8(4) . . ?
C9 C4 C3 125.1(4) . . ?
C4 C5 H5 113(3) . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 125(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
O3 C9 C4 116.9(3) . . ?
O3 C9 C8 122.4(4) . . ?
C8 C9 C4 120.7(4) . . ?
O3 C10 H10A 116(4) . . ?
O3 C10 H10B 122(4) . . ?
O3 C10 C11 107.6(4) . . ?
H10A C10 H10B 97(5) . . ?
C11 C10 H10A 104(4) . . ?
C11 C10 H10B 108(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 120.5(3) . . ?
O4 C12 C13 118.8(3) . . ?
O5 C12 C13 120.7(3) . . ?
C12 C13 H13 116(3) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 122(3) . . ?
C13 C14 H14 114.9 . . ?
C13 C14 C15 130.1(4) . . ?
C15 C14 H14 114.9 . . ?
C16 C15 C14 117.2(4) . . ?
C20 C15 C14 124.7(4) . . ?
C20 C15 C16 118.1(4) . . ?
C15 C16 H16 115(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 124(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 125(4) . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 114(4) . . ?
C18 C19 H19 115(3) . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 126(3) . . ?
O6 C20 C15 116.7(4) . . ?
O6 C20 C19 122.9(4) . . ?
C19 C20 C15 120.4(4) . . ?
O6 C21 H21A 110.5 . . ?
O6 C21 H21B 110.5 . . ?
O6 C21 C22 106.4(4) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 119.2(3) . . ?
O7 C23 C24 122.5(4) . . ?
O8 C23 C24 118.2(3) . . ?
C23 C24 H24 119(3) . . ?
C25 C24 C23 123.5(4) . . ?
C25 C24 H24 117(3) . . ?
C24 C25 H25 118(3) . . ?
C24 C25 C26 124.1(4) . . ?
C26 C25 H25 118(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 C31 118.6(5) . . ?
C31 C26 C25 120.5(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(8) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(6) . . ?
C31 C30 H30 120.2 . . ?
O9 C31 C26 115.8(6) . . ?
O9 C31 C30 124.2(6) . . ?
C30 C31 C26 120.0(7) . . ?
O9 C32A H32A 112.4 . . ?
O9 C32A H32B 112.4 . . ?
H32A C32A H32B 109.9 . . ?
C33A C32A O9 97.0(18) . . ?
C33A C32A H32A 112.4 . . ?
C33A C32A H32B 112.4 . . ?
O9 C32B H32C 111.7 . . ?
O9 C32B H32D 111.7 . . ?
H32C C32B H32D 109.4 . . ?
C33B C32B O9 100.6(10) . . ?
C33B C32B H32C 111.7 . . ?
C33B C32B H32D 111.7 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O10 C34 N1 125.0(4) . . ?
O10 C34 H34 123(3) . . ?
N1 C34 H34 112(3) . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_submission_original_sample_id EM7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT410_em7                 
;
PROBLEM: Short Intra H...H Contact  H30      ..H32B             1.67 Ang.  
RESPONSE: This alert is generated due to disorder of ethoxy group.
;

# end Validation Reply Form


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

data_EM44
_database_code_depnum_ccdc_archive 'CCDC 1850947'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35.35 H40.3 Gd N0.35 O11 S0.65'
_chemical_formula_sum            'C35.35 H40.30 Gd N0.35 O11 S0.65'
_chemical_formula_weight         824.17
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.544(7)
_cell_length_b                   14.813(14)
_cell_length_c                   16.466(16)
_cell_angle_alpha                110.47(3)
_cell_angle_beta                 103.78(2)
_cell_angle_gamma                95.51(3)
_cell_volume                     1859(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    250.1
_cell_measurement_theta_max      65.278
_cell_measurement_theta_min      3.020
_shelx_estimated_absorpt_T_max   0.371
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    12.354
_exptl_absorpt_correction_T_max  0.6603
_exptl_absorpt_correction_T_min  0.3971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.6014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20718
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        63.690
_diffrn_reflns_theta_max         63.690
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      250.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4920
_reflns_number_total             6008
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.994
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S1(0.65) N1(0.35) C36(0.35) H36(0.35) H35A(0.65) H35B(0.65)
 H35C(0.65) C37(0.35) H37A(0.35) H37B(0.35) H37C(0.35) C34(0.65) H34A(0.65)
 H34B(0.65) H34C(0.65)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C36(H36)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_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 0.63195(4) 0.90903(3) 0.42245(3) 0.02343(14) Uani 1 1 d . . . . .
S1 S 0.9323(5) 0.7639(3) 0.4646(2) 0.0480(8) Uani 0.65 1 d . . P A 1
O1 O 0.6698(6) 0.7931(4) 0.2794(3) 0.0410(13) Uani 1 1 d . . . . .
O1W O 0.8245(6) 1.0496(4) 0.5381(3) 0.0371(12) Uani 1 1 d . . . . .
H1WA H 0.903029 1.032827 0.574617 0.056 Uiso 1 1 d GR . . . .
H1WB H 0.776621 1.086789 0.577714 0.056 Uiso 1 1 d GR . . . .
O2 O 0.8591(6) 0.9282(3) 0.3613(3) 0.0320(11) Uani 1 1 d . . . . .
O3 O 0.7752(7) 0.5824(4) -0.0131(4) 0.0482(14) Uani 1 1 d . . . . .
O4 O 0.4991(6) 0.7439(4) 0.4028(4) 0.0423(13) Uani 1 1 d . . . . .
O5 O 0.3385(5) 0.8340(3) 0.3553(3) 0.0307(10) Uani 1 1 d . . . . .
O6 O 0.2834(8) 0.4076(4) 0.3319(5) 0.0639(18) Uani 1 1 d . . . . .
O7 O 0.4712(6) 1.0101(4) 0.6846(4) 0.0394(12) Uani 1 1 d . . . . .
O8 O 0.5242(6) 0.9489(3) 0.5545(3) 0.0306(11) Uani 1 1 d . . . . .
O9 O 0.7895(7) 0.8773(4) 0.9038(4) 0.0525(15) Uani 1 1 d . . . . .
O10 O 0.8393(6) 0.8420(4) 0.4976(4) 0.0407(12) Uani 1 1 d . . . . .
N1 N 0.993(3) 0.7291(18) 0.5189(15) 0.053(6) Uani 0.35 1 d . . P A 2
C1 C 0.8056(8) 0.8454(5) 0.2934(5) 0.0314(16) Uani 1 1 d . . . . .
C2 C 0.9148(9) 0.8163(5) 0.2325(5) 0.0333(16) Uani 1 1 d . . . . .
H2 H 1.015209 0.859278 0.248110 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8797(9) 0.7346(5) 0.1587(5) 0.0319(16) Uani 1 1 d . . . . .
H3 H 0.778592 0.691709 0.141837 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9919(9) 0.7072(5) 0.1010(5) 0.0319(16) Uani 1 1 d . . . . .
C5 C 1.1550(10) 0.7580(7) 0.1314(5) 0.0431(19) Uani 1 1 d . . . . .
H5 H 1.194347 0.807890 0.189692 0.052 Uiso 1 1 calc R . . . .
C6 C 1.2591(12) 0.7368(8) 0.0780(7) 0.059(2) Uani 1 1 d . . . . .
H6 H 1.367867 0.772178 0.099130 0.070 Uiso 1 1 calc R . . . .
C7 C 1.1999(13) 0.6616(7) -0.0082(6) 0.059(3) Uani 1 1 d . . . . .
H7 H 1.270028 0.645919 -0.045113 0.070 Uiso 1 1 calc R . . . .
C8 C 1.0407(11) 0.6103(7) -0.0396(6) 0.048(2) Uani 1 1 d . . . . .
H8 H 1.002341 0.560990 -0.098252 0.058 Uiso 1 1 calc R . . . .
C9 C 0.9363(10) 0.6305(6) 0.0140(5) 0.0388(18) Uani 1 1 d . . . . .
C10 C 0.7122(12) 0.5074(7) -0.1044(6) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.779849 0.456914 -0.112516 0.069 Uiso 1 1 calc R . . . .
H10B H 0.715608 0.536831 -0.148941 0.069 Uiso 1 1 calc R . . . .
C11 C 0.5382(12) 0.4622(7) -0.1178(7) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.496307 0.409115 -0.177072 0.105 Uiso 1 1 calc GR . . . .
H11B H 0.470659 0.511708 -0.113767 0.105 Uiso 1 1 calc GR . . . .
H11C H 0.535272 0.436568 -0.071361 0.105 Uiso 1 1 calc GR . . . .
C12 C 0.3590(8) 0.7528(5) 0.3641(4) 0.0272(15) Uani 1 1 d . U . . .
C13 C 0.2133(9) 0.6724(5) 0.3284(5) 0.0339(16) Uani 1 1 d . . . . .
H13 H 0.110479 0.682282 0.300447 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2259(9) 0.5854(5) 0.3353(5) 0.0356(17) Uani 1 1 d . . . . .
H14 H 0.330260 0.577187 0.363001 0.043 Uiso 1 1 calc R . . . .
C15 C 0.0859(10) 0.5014(6) 0.3022(5) 0.0399(18) Uani 1 1 d . . . . .
C16 C -0.0783(10) 0.5063(6) 0.2730(5) 0.0419(19) Uani 1 1 d . . . . .
H16 H -0.103921 0.566427 0.272271 0.050 Uiso 1 1 calc R . . . .
C17 C -0.2047(11) 0.4280(7) 0.2450(6) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.314699 0.434810 0.228282 0.062 Uiso 1 1 calc R . . . .
C18 C -0.1656(12) 0.3364(7) 0.2421(6) 0.056(2) Uani 1 1 d . . . . .
H18 H -0.250649 0.281614 0.222548 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0025(11) 0.3264(6) 0.2677(6) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.022919 0.264766 0.262823 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1233(11) 0.4101(6) 0.3010(6) 0.0437(19) Uani 1 1 d . . . . .
C21 C 0.3335(14) 0.3169(7) 0.3262(9) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.319544 0.275415 0.262754 0.089 Uiso 1 1 calc R . . . .
H21B H 0.265404 0.281751 0.350128 0.089 Uiso 1 1 calc R . . . .
C22 C 0.5118(16) 0.3381(12) 0.3805(12) 0.121(6) Uani 1 1 d . . . . .
H22A H 0.578873 0.371309 0.355391 0.181 Uiso 1 1 calc GR . . . .
H22B H 0.546088 0.276850 0.377854 0.181 Uiso 1 1 calc GR . . . .
H22C H 0.525009 0.379791 0.442993 0.181 Uiso 1 1 calc GR . . . .
C23 C 0.5606(8) 0.9649(5) 0.6390(5) 0.0293(15) Uani 1 1 d . . . . .
C24 C 0.7106(10) 0.9385(5) 0.6817(5) 0.0384(18) Uani 1 1 d . . . . .
H24 H 0.777454 0.911655 0.645338 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7594(10) 0.9497(5) 0.7690(5) 0.0383(17) Uani 1 1 d . . . . .
H25 H 0.685938 0.968439 0.803344 0.046 Uiso 1 1 calc R . . . .
C26 C 0.9212(10) 0.9348(6) 0.8155(5) 0.0420(18) Uani 1 1 d . . . . .
C27 C 1.0621(11) 0.9541(6) 0.7912(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 1.054579 0.973953 0.742266 0.065 Uiso 1 1 calc R . . . .
C28 C 1.2138(14) 0.9444(8) 0.8379(8) 0.072(3) Uani 1 1 d . . . . .
H28 H 1.307257 0.957762 0.820169 0.086 Uiso 1 1 calc R . . . .
C29 C 1.2291(13) 0.9157(8) 0.9091(8) 0.069(3) Uani 1 1 d . . . . .
H29 H 1.332934 0.911595 0.941583 0.082 Uiso 1 1 calc R . . . .
C30 C 1.0870(13) 0.8922(7) 0.9340(7) 0.063(3) Uani 1 1 d . . . . .
H30 H 1.095613 0.870951 0.982112 0.075 Uiso 1 1 calc R . . . .
C31 C 0.9335(12) 0.9010(6) 0.8861(6) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.7940(12) 0.8286(7) 0.9657(6) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.856465 0.874087 1.027208 0.069 Uiso 1 1 calc R . . . .
H32B H 0.848505 0.772491 0.948503 0.069 Uiso 1 1 calc R . . . .
C33 C 0.6233(17) 0.7942(10) 0.9633(10) 0.099(4) Uani 1 1 d . . . . .
H33A H 0.557725 0.757282 0.900987 0.148 Uiso 1 1 calc GR . . . .
H33B H 0.576213 0.850480 0.989910 0.148 Uiso 1 1 calc GR . . . .
H33C H 0.624370 0.752471 0.997464 0.148 Uiso 1 1 calc GR . . . .
C36 C 0.856(4) 0.7546(19) 0.4858(19) 0.054(8) Uani 0.35 1 d . . P A 2
H36 H 0.763806 0.704140 0.450637 0.065 Uiso 0.35 1 calc R . P A 2
C35 C 1.1276(13) 0.7937(9) 0.5641(8) 0.073(3) Uani 1 1 d . . . . .
H35A H 1.187831 0.859161 0.579197 0.110 Uiso 0.65 1 calc GR . P A 1
H35B H 1.196295 0.746156 0.546902 0.110 Uiso 0.65 1 calc GR . P A 1
H35C H 1.096902 0.790887 0.616355 0.110 Uiso 0.65 1 calc GR . P A 1
C37 C 1.006(3) 0.6279(19) 0.5076(18) 0.055(6) Uani 0.35 1 d . U P A 2
H37A H 1.090807 0.609037 0.478778 0.082 Uiso 0.35 1 calc GR . P A 2
H37B H 0.901553 0.584323 0.470121 0.082 Uiso 0.35 1 calc GR . P A 2
H37C H 1.033864 0.623303 0.566501 0.082 Uiso 0.35 1 calc GR . P A 2
C34 C 0.825(2) 0.6559(10) 0.4676(13) 0.077(5) Uani 0.65 1 d . . P A 1
H34A H 0.813241 0.669938 0.527678 0.115 Uiso 0.65 1 calc GR . P A 1
H34B H 0.886930 0.603714 0.453167 0.115 Uiso 0.65 1 calc GR . P A 1
H34C H 0.717395 0.635340 0.423550 0.115 Uiso 0.65 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.498(5) . ?
Gd1 O1W 2.397(5) . ?
Gd1 O2 2.426(5) . ?
Gd1 O4 2.473(5) . ?
Gd1 O5 2.455(5) . ?
Gd1 O7 2.501(5) 2_676 ?
Gd1 O8 2.467(5) . ?
Gd1 O8 2.563(5) 2_676 ?
Gd1 O10 2.410(5) . ?
Gd1 C23 2.887(7) 2_676 ?
S1 O10 1.486(6) . ?
S1 C35 1.927(11) . ?
S1 C34 1.788(16) . ?
O1 C1 1.255(9) . ?
O2 C1 1.285(8) . ?
O3 C9 1.377(10) . ?
O3 C10 1.454(9) . ?
O4 C12 1.258(9) . ?
O5 C12 1.285(8) . ?
O6 C20 1.350(11) . ?
O6 C21 1.428(11) . ?
O7 C23 1.270(9) . ?
O8 C23 1.280(8) . ?
O9 C31 1.372(11) . ?
O9 C32 1.435(9) . ?
O10 C36 1.27(3) . ?
N1 C36 1.31(4) . ?
N1 C35 1.30(3) . ?
N1 C37 1.46(3) . ?
C1 C2 1.511(9) . ?
C2 C3 1.326(10) . ?
C3 C4 1.492(9) . ?
C4 C5 1.400(11) . ?
C4 C9 1.416(10) . ?
C5 C6 1.377(11) . ?
C6 C7 1.399(13) . ?
C7 C8 1.374(13) . ?
C8 C9 1.380(11) . ?
C10 C11 1.502(14) . ?
C12 C13 1.480(9) . ?
C13 C14 1.346(10) . ?
C14 C15 1.484(10) . ?
C15 C16 1.389(12) . ?
C15 C20 1.413(11) . ?
C16 C17 1.369(11) . ?
C17 C18 1.414(13) . ?
C18 C19 1.394(13) . ?
C19 C20 1.407(11) . ?
C21 C22 1.511(17) . ?
C23 C24 1.467(10) . ?
C24 C25 1.341(11) . ?
C25 C26 1.490(11) . ?
C26 C27 1.391(12) . ?
C26 C31 1.404(11) . ?
C27 C28 1.390(14) . ?
C28 C29 1.363(15) . ?
C29 C30 1.421(16) . ?
C30 C31 1.404(12) . ?
C32 C33 1.485(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O7 78.98(19) . 2_676 ?
O1 Gd1 O8 129.12(17) . 2_676 ?
O1 Gd1 C23 102.8(2) . 2_676 ?
O1W Gd1 O1 128.00(16) . . ?
O1W Gd1 O2 75.14(17) . . ?
O1W Gd1 O4 138.76(19) . . ?
O1W Gd1 O5 143.86(16) . . ?
O1W Gd1 O7 97.18(19) . 2_676 ?
O1W Gd1 O8 74.94(17) . . ?
O1W Gd1 O8 74.71(17) . 2_676 ?
O1W Gd1 O10 75.16(19) . . ?
O1W Gd1 C23 90.6(2) . 2_676 ?
O2 Gd1 O1 53.34(16) . . ?
O2 Gd1 O4 120.39(17) . . ?
O2 Gd1 O5 134.34(16) . . ?
O2 Gd1 O7 76.62(17) . 2_676 ?
O2 Gd1 O8 148.96(16) . . ?
O2 Gd1 O8 113.93(16) . 2_676 ?
O2 Gd1 C23 99.17(18) . 2_676 ?
O4 Gd1 O1 74.37(18) . . ?
O4 Gd1 O7 122.82(18) . 2_676 ?
O4 Gd1 O8 121.13(17) . 2_676 ?
O4 Gd1 C23 120.39(19) . 2_676 ?
O5 Gd1 O1 86.05(16) . . ?
O5 Gd1 O4 53.08(16) . . ?
O5 Gd1 O7 75.71(17) . 2_676 ?
O5 Gd1 O8 76.43(16) . . ?
O5 Gd1 O8 73.50(16) . 2_676 ?
O5 Gd1 C23 67.31(18) . 2_676 ?
O7 Gd1 O8 51.22(15) 2_676 2_676 ?
O7 Gd1 C23 26.04(18) 2_676 2_676 ?
O8 Gd1 O1 153.10(17) . . ?
O8 Gd1 O4 78.78(17) . . ?
O8 Gd1 O7 115.25(16) . 2_676 ?
O8 Gd1 O8 65.17(17) . 2_676 ?
O8 Gd1 C23 89.22(19) . 2_676 ?
O8 Gd1 C23 26.31(18) 2_676 2_676 ?
O10 Gd1 O1 85.15(19) . . ?
O10 Gd1 O2 75.88(18) . . ?
O10 Gd1 O4 72.99(19) . . ?
O10 Gd1 O5 125.71(17) . . ?
O10 Gd1 O7 152.49(17) . 2_676 ?
O10 Gd1 O8 88.67(18) . . ?
O10 Gd1 O8 144.23(17) . 2_676 ?
O10 Gd1 C23 165.70(19) . 2_676 ?
O10 S1 C35 104.8(5) . . ?
O10 S1 C34 105.4(6) . . ?
C34 S1 C35 100.2(8) . . ?
C1 O1 Gd1 91.4(4) . . ?
C1 O2 Gd1 94.0(4) . . ?
C9 O3 C10 117.4(6) . . ?
C12 O4 Gd1 93.3(4) . . ?
C12 O5 Gd1 93.5(4) . . ?
C20 O6 C21 120.6(7) . . ?
C23 O7 Gd1 94.2(4) . 2_676 ?
Gd1 O8 Gd1 114.83(17) . 2_676 ?
C23 O8 Gd1 144.1(4) . . ?
C23 O8 Gd1 91.1(4) . 2_676 ?
C31 O9 C32 117.7(7) . . ?
S1 O10 Gd1 133.5(3) . . ?
C36 O10 Gd1 132.6(16) . . ?
C36 N1 C37 124(3) . . ?
C35 N1 C36 121(2) . . ?
C35 N1 C37 115.2(19) . . ?
O1 C1 O2 121.0(6) . . ?
O1 C1 C2 122.8(7) . . ?
O2 C1 C2 116.1(6) . . ?
C3 C2 C1 124.9(7) . . ?
C2 C3 C4 123.5(7) . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 C9 118.3(7) . . ?
C9 C4 C3 121.1(7) . . ?
C6 C5 C4 121.7(8) . . ?
C5 C6 C7 118.7(9) . . ?
C8 C7 C6 120.8(8) . . ?
C7 C8 C9 120.7(8) . . ?
O3 C9 C4 116.4(6) . . ?
O3 C9 C8 123.9(7) . . ?
C8 C9 C4 119.7(8) . . ?
O3 C10 C11 108.3(8) . . ?
O4 C12 O5 120.0(6) . . ?
O4 C12 C13 122.2(6) . . ?
O5 C12 C13 117.8(6) . . ?
C14 C13 C12 120.9(7) . . ?
C13 C14 C15 124.4(7) . . ?
C16 C15 C14 124.7(7) . . ?
C16 C15 C20 117.9(7) . . ?
C20 C15 C14 117.4(8) . . ?
C17 C16 C15 123.2(8) . . ?
C16 C17 C18 118.3(9) . . ?
C19 C18 C17 120.9(8) . . ?
C18 C19 C20 119.0(8) . . ?
O6 C20 C15 116.8(7) . . ?
O6 C20 C19 122.6(8) . . ?
C19 C20 C15 120.5(8) . . ?
O6 C21 C22 109.0(9) . . ?
O7 C23 O8 118.4(6) . . ?
O7 C23 C24 122.0(7) . . ?
O8 C23 C24 119.5(7) . . ?
C25 C24 C23 124.8(7) . . ?
C24 C25 C26 124.9(8) . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 C31 118.7(8) . . ?
C31 C26 C25 119.7(8) . . ?
C28 C27 C26 121.1(9) . . ?
C29 C28 C27 121.0(11) . . ?
C28 C29 C30 119.5(9) . . ?
C31 C30 C29 119.4(9) . . ?
O9 C31 C26 116.5(8) . . ?
O9 C31 C30 123.3(8) . . ?
C30 C31 C26 120.2(9) . . ?
O9 C32 C33 109.1(8) . . ?
O10 C36 N1 125(3) . . ?

_olex2_submission_original_sample_id EM44
_olex2_submission_special_instructions 'No special instructions were received'



_exptl_crystal_preparation       'Magnetic properties'
