# 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. 
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#######################################################################

data_CP_1
_database_code_depnum_ccdc_archive 'CCDC 1838574'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Gd4 O34 S4, 4.6(H2 O), 1.4(C2 H3 N1)'
_chemical_formula_sum            'C30.80 H45.40 Gd4 N1.40 O38.60 S4'
_chemical_formula_weight         1810.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.9717(5)
_cell_length_b                   12.9717(5)
_cell_length_c                   16.3190(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2745.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0989 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.6381. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      139.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3943
_reflns_number_total             4010
_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_collection       ?
_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    ?
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       0.00176(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.058
_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)+(0.0113P)²+1.8825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2L-H2LA = O2L-H2LB
 0.85 with sigma of 0.02
 O1L-H1LA = O1L-H1LB
 0.85 with sigma of 0.02
 C9-C1
 1.456 with sigma of 0.01
 N10-C1
 2.593 with sigma of 0.02
 H2LA-H2LB
 1.34 with sigma of 0.04
 H1LA-H1LB
 1.34 with sigma of 0.04
 Gd1-H2LA \\sim Gd1-H2LB
 with sigma of 0.02
 Gd1-H1LA \\sim Gd1-H1LB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C9 \\sim N10: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C1, C9, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C1, C9
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: C1(0.35) H1A(0.35) H1B(0.35) H1C(0.35) C9(0.35) N10(0.35)
 O0AA(0.15) H0AA(0.15) H0AB(0.15)
6.a Riding coordinates:
 O0AA(H0AA,H0AB)
6.b Free rotating group:
 O1W(H1WA,H1WB)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 -0.65237(2) 0.03135(2) -0.32688(2) 0.00818(6) Uani 1 1 d D . . . .
O1 O -0.4833(2) 0.1014(2) -0.31457(16) 0.0097(5) Uani 1 1 d . . . . .
O3 O -0.6588(2) -0.2457(2) -0.24388(19) 0.0200(6) Uani 1 1 d . . . . .
O5 O -1.000000 -0.500000 -0.4271(2) 0.0137(8) Uani 1 2 d S T P . .
O2L O -0.8343(2) 0.0455(2) -0.37595(19) 0.0194(6) Uani 1 1 d D . . . .
H2LA H -0.858(3) 0.103(2) -0.384(3) 0.029 Uiso 1 1 d DR . . . .
H2LB H -0.846(3) 0.012(4) -0.420(2) 0.029 Uiso 1 1 d DR . . . .
S1 S -1.06259(7) -0.28832(7) -0.46462(6) 0.01173(18) Uani 1 1 d . . . . .
O6 O -1.0531(2) -0.1774(2) -0.47466(19) 0.0184(6) Uani 1 1 d . . . . .
O7 O -1.1579(2) -0.3183(3) -0.42347(18) 0.0195(7) Uani 1 1 d . . . . .
C4 C -0.9583(3) -0.3252(3) -0.4004(2) 0.0103(7) Uani 1 1 d . . . . .
C0AA C -0.7349(3) -0.2094(3) -0.2817(2) 0.0136(7) Uani 1 1 d . . . . .
C2AA C -0.8124(3) -0.2845(3) -0.3145(2) 0.0119(7) Uani 1 1 d . . . . .
C7 C -0.8005(3) -0.3889(3) -0.2965(2) 0.0147(7) Uani 1 1 d . . . . .
H7 H -0.748411 -0.409821 -0.261023 0.018 Uiso 1 1 calc R . . . .
C6 C -0.8654(3) -0.4616(3) -0.3307(3) 0.0154(7) Uani 1 1 d . . . . .
H6 H -0.857359 -0.531135 -0.318274 0.018 Uiso 1 1 calc R . . . .
C5 C -0.9427(3) -0.4297(3) -0.3838(2) 0.0114(7) Uani 1 1 d . . . . .
C3 C -0.8926(3) -0.2525(3) -0.3660(2) 0.0128(7) Uani 1 1 d . . . . .
H3 H -0.901917 -0.182771 -0.377042 0.015 Uiso 1 1 calc R . . . .
O2 O -0.7508(2) -0.1141(2) -0.29353(18) 0.0163(6) Uani 1 1 d . . . . .
O1L O -0.6565(3) 0.1792(3) -0.4200(2) 0.0224(7) Uani 1 1 d D . . . .
H1LA H -0.702(3) 0.223(3) -0.421(3) 0.034 Uiso 1 1 d DR . . . .
H1LB H -0.604(3) 0.201(4) -0.446(3) 0.034 Uiso 1 1 d DR . . . .
O1W O -0.4702(4) 0.2543(3) -0.4608(3) 0.0536(14) Uani 1 1 d . . . . .
H1WA H -0.428532 0.212029 -0.482867 0.080 Uiso 1 1 d G . . . .
H1WB H -0.497134 0.286309 -0.500908 0.080 Uiso 1 1 d G . . . .
O4 O -1.0504(2) -0.3445(2) -0.54211(16) 0.0128(5) Uani 1 1 d . . . . .
C1 C -0.491(3) 0.506(4) -0.2674(10) 0.060(4) Uani 0.35 1 d D U . A -1
H1A H -0.544916 0.457147 -0.255922 0.090 Uiso 0.35 1 calc GR . . A -1
H1B H -0.514626 0.574126 -0.254355 0.090 Uiso 0.35 1 calc GR . . A -1
H1C H -0.431608 0.489790 -0.234871 0.090 Uiso 0.35 1 calc GR . . A -1
C9 C -0.4642(15) 0.501(2) -0.3541(10) 0.058(4) Uani 0.35 1 d D U . A -1
N10 N -0.4143(13) 0.4483(16) -0.4081(11) 0.051(3) Uani 0.35 1 d D U . A -1
O0AA O -0.434(5) 0.499(5) -0.418(4) 0.11(2) Uiso 0.15 1 d . . . B -2
H0AA H -0.483501 0.504714 -0.384314 0.168 Uiso 0.15 1 d R . . B -2
H0AB H -0.386171 0.470024 -0.390474 0.168 Uiso 0.15 1 d R . . B -2
H1 H -0.467(4) 0.143(4) -0.339(3) 0.025(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.383(3) . y
Gd1 O1 2.470(3) 2_455 y
Gd1 O1 2.409(3) 8_454 y
Gd1 O3 2.352(3) 7_444 y
Gd1 O2L 2.499(3) . y
Gd1 O2 2.342(3) . y
Gd1 O1L 2.448(3) . y
Gd1 O4 2.387(3) 4_464 y
O1 H1 0.71(5) . ?
O3 C0AA 1.257(5) . ?
O5 C5 1.373(4) 2_345 ?
O5 C5 1.373(4) . ?
O2L H2LA 0.81(3) . ?
O2L H2LB 0.86(3) . ?
S1 O6 1.453(3) . ?
S1 O7 1.460(3) . ?
S1 C4 1.776(4) . ?
S1 O4 1.468(3) . ?
C4 C5 1.397(5) . ?
C4 C3 1.390(5) . ?
C0AA C2AA 1.499(5) . ?
C0AA O2 1.268(5) . ?
C2AA C7 1.395(6) . ?
C2AA C3 1.400(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(5) . ?
C3 H3 0.9300 . ?
O1L H1LA 0.83(2) . ?
O1L H1LB 0.85(3) . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8507 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C9 1.459(13) . ?
C9 N10 1.29(2) . ?
O0AA H0AA 0.8498 . ?
O0AA H0AB 0.8501 . ?

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 O1 72.34(11) . 8_454 y
O1 Gd1 O1 66.64(11) . 2_455 y
O1 Gd1 O1 70.84(11) 8_454 2_455 y
O1 Gd1 O2L 124.89(10) 8_454 . y
O1 Gd1 O2L 150.27(10) . . y
O1 Gd1 O2L 138.59(10) 2_455 . y
O1 Gd1 O1L 76.92(10) . . y
O1 Gd1 O1L 131.51(10) 8_454 . y
O1 Gd1 O4 105.10(9) . 4_464 y
O3 Gd1 O1 74.09(10) 7_444 8_454 y
O3 Gd1 O1 99.46(10) 7_444 . y
O3 Gd1 O1 144.75(10) 7_444 2_455 y
O3 Gd1 O2L 67.64(10) 7_444 . y
O3 Gd1 O1L 75.10(12) 7_444 . y
O3 Gd1 O4 138.02(10) 7_444 4_464 y
O2 Gd1 O1 78.91(10) . 2_455 y
O2 Gd1 O1 82.15(10) . 8_454 y
O2 Gd1 O1 142.13(11) . . y
O2 Gd1 O3 99.87(11) . 7_444 y
O2 Gd1 O2L 67.60(11) . . y
O2 Gd1 O1L 139.78(11) . . y
O2 Gd1 O4 80.86(10) . 4_464 y
O1L Gd1 O1 127.77(10) . 2_455 y
O1L Gd1 O2L 73.90(11) . . y
O4 Gd1 O1 77.01(9) 4_464 2_455 y
O4 Gd1 O1 145.91(10) 4_464 8_454 y
O4 Gd1 O2L 74.32(10) 4_464 . y
O4 Gd1 O1L 77.97(11) 4_464 . y
Gd1 O1 Gd1 112.51(11) . 2_455 ?
Gd1 O1 Gd1 104.94(10) . 7_444 ?
Gd1 O1 Gd1 102.31(10) 7_444 2_455 ?
Gd1 O1 H1 122(4) . . ?
Gd1 O1 H1 106(4) 2_455 . ?
Gd1 O1 H1 108(4) 7_444 . ?
C0AA O3 Gd1 126.9(3) . 8_454 ?
C5 O5 C5 118.0(4) . 2_345 ?
Gd1 O2L H2LA 119(3) . . ?
Gd1 O2L H2LB 114(3) . . ?
H2LA O2L H2LB 104(4) . . ?
O6 S1 O7 112.77(19) . . ?
O6 S1 C4 105.56(17) . . ?
O6 S1 O4 112.67(18) . . ?
O7 S1 C4 107.59(18) . . ?
O7 S1 O4 110.83(18) . . ?
O4 S1 C4 106.99(17) . . ?
C5 C4 S1 119.1(3) . . ?
C3 C4 S1 121.5(3) . . ?
C3 C4 C5 119.4(4) . . ?
O3 C0AA C2AA 117.3(4) . . ?
O3 C0AA O2 124.6(4) . . ?
O2 C0AA C2AA 118.1(4) . . ?
C7 C2AA C0AA 118.8(3) . . ?
C7 C2AA C3 119.8(3) . . ?
C3 C2AA C0AA 121.3(3) . . ?
C2AA C7 H7 119.7 . . ?
C6 C7 C2AA 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
O5 C5 C4 117.8(3) . . ?
O5 C5 C6 120.9(3) . . ?
C6 C5 C4 121.0(3) . . ?
C4 C3 C2AA 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2AA C3 H3 120.1 . . ?
C0AA O2 Gd1 137.1(3) . . ?
Gd1 O1L H1LA 125(3) . . ?
Gd1 O1L H1LB 123(3) . . ?
H1LA O1L H1LB 110(5) . . ?
H1WA O1W H1WB 104.4 . . ?
S1 O4 Gd1 145.88(17) . 3_444 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
N10 C9 C1 144(3) . . ?
H0AA O0AA H0AB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2L H2LA O6 0.81(3) 2.11(4) 2.766(4) 138(4) 2_355 yes
O2L H2LB O6 0.86(3) 1.94(3) 2.757(4) 160(5) 4_464 yes
O1L H1LA O7 0.83(2) 2.19(3) 3.008(4) 170(5) 2_355 yes
O1L H1LB O1W 0.85(3) 1.89(4) 2.690(5) 157(6) . yes
O1 H1 O1W 0.71(5) 2.45(5) 3.107(6) 155(6) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O3 C0AA C2AA -173.4(2) 8_454 . . . ?
Gd1 O3 C0AA O2 6.1(6) 8_454 . . . ?
O3 C0AA C2AA C7 4.6(5) . . . . ?
O3 C0AA C2AA C3 -172.0(4) . . . . ?
O3 C0AA O2 Gd1 40.3(6) . . . . ?
S1 C4 C5 O5 9.0(5) . . . . ?
S1 C4 C5 C6 -176.8(3) . . . . ?
S1 C4 C3 C2AA 178.9(3) . . . . ?
O6 S1 C4 C5 -175.9(3) . . . . ?
O6 S1 C4 C3 4.7(4) . . . . ?
O6 S1 O4 Gd1 31.6(4) . . . 3_444 ?
O7 S1 C4 C5 63.5(3) . . . . ?
O7 S1 C4 C3 -116.0(3) . . . . ?
O7 S1 O4 Gd1 159.0(3) . . . 3_444 ?
C4 S1 O4 Gd1 -84.0(3) . . . 3_444 ?
C0AA C2AA C7 C6 -174.9(4) . . . . ?
C0AA C2AA C3 C4 175.0(3) . . . . ?
C2AA C0AA O2 Gd1 -140.2(3) . . . . ?
C2AA C7 C6 C5 0.3(6) . . . . ?
C7 C2AA C3 C4 -1.7(6) . . . . ?
C7 C6 C5 O5 171.5(4) . . . . ?
C7 C6 C5 C4 -2.6(6) . . . . ?
C5 O5 C5 C4 -125.0(4) 2_345 . . . ?
C5 O5 C5 C6 60.7(3) 2_345 . . . ?
C5 C4 C3 C2AA -0.6(6) . . . . ?
C3 C4 C5 O5 -171.6(3) . . . . ?
C3 C4 C5 C6 2.7(6) . . . . ?
C3 C2AA C7 C6 1.8(6) . . . . ?
O2 C0AA C2AA C7 -174.9(4) . . . . ?
O2 C0AA C2AA C3 8.4(6) . . . . ?
O4 S1 C4 C5 -55.6(3) . . . . ?
O4 S1 C4 C3 124.9(3) . . . . ?

loop_
_smtbx_masks_void_content
None

_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_CP_4
_database_code_depnum_ccdc_archive 'CCDC 1838577'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Er4 O34 S4, 4.6(H2 O), 1.4(C2 H3 N1)'
_chemical_formula_sum            'C30.80 H45.40 Er4 N1.40 O38.60 S4'
_chemical_formula_weight         1850.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.8363(2)
_cell_length_b                   12.8363(2)
_cell_length_c                   16.2028(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2669.75(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.381
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.487
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0965 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.6770. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9888
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.979
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                3716
_reflns_number_total             3819
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 1673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.016
_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)+(0.0113P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2L-H2LA = O2L-H2LB
 0.85 with sigma of 0.02
 O1L-H1LA = O1L-H1LB
 0.85 with sigma of 0.02
 C9-C1AA
 1.456 with sigma of 0.01
 N10-C1AA
 2.593 with sigma of 0.02
 H2LA-H2LB
 1.34 with sigma of 0.04
 H1LA-H1LB
 1.34 with sigma of 0.04
 Er1-H2LA \\sim Er1-H2LB
 with sigma of 0.02
 Er1-H1LA \\sim Er1-H1LB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1AA \\sim C9 \\sim N10: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C1AA, C9, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C1AA, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: C1AA(0.35) HB(0.35) HC(0.35) HD(0.35) C9(0.35) N10(0.35)
 O0AA(0.15) HE(0.15) HF(0.15)
6.a Riding coordinates:
 O0AA(HE,HF)
6.b Free rotating group:
 O1W(H,HA)
6.c Ternary CH refined with riding coordinates:
 O1(H1)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
6.e Idealised Me refined as rotating group:
 C1AA(HB,HC,HD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.65001(2) -0.03218(2) 0.32612(2) 0.00937(5) Uani 1 1 d D . . . .
O1 O 0.4827(2) -0.1006(2) 0.3138(2) 0.0104(7) Uani 1 1 d . . . . .
H1 H 0.470783 -0.159141 0.351490 0.012 Uiso 1 1 calc R . . . .
O3 O 0.6588(3) 0.2409(3) 0.2435(3) 0.0215(9) Uani 1 1 d . . . . .
O5 O 1.000000 0.500000 0.4291(4) 0.0145(12) Uani 1 2 d S T P . .
O2L O 0.8301(3) -0.0517(3) 0.3738(3) 0.0238(10) Uani 1 1 d D . . . .
H2LA H 0.852(4) -0.109(3) 0.388(4) 0.036 Uiso 1 1 d DR . . . .
H2LB H 0.847(4) -0.016(4) 0.418(3) 0.036 Uiso 1 1 d DR . . . .
S1 S 1.06275(10) 0.28691(10) 0.46868(9) 0.0142(3) Uani 1 1 d . . . . .
O6 O 1.0525(3) 0.1753(3) 0.4800(3) 0.0216(9) Uani 1 1 d . . . . .
O7 O 1.1590(3) 0.3153(3) 0.4274(3) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.9586(4) 0.3241(4) 0.4022(3) 0.0110(10) Uani 1 1 d . . . . .
C0AA C 0.7360(4) 0.2047(4) 0.2817(4) 0.0150(11) Uani 1 1 d . . . . .
C2AA C 0.8126(4) 0.2811(4) 0.3154(4) 0.0130(11) Uani 1 1 d . . . . .
C7 C 0.8009(4) 0.3860(4) 0.2971(4) 0.0162(12) Uani 1 1 d . . . . .
H7 H 0.748930 0.406965 0.260712 0.019 Uiso 1 1 calc R . . . .
C6 C 0.8658(4) 0.4601(4) 0.3326(4) 0.0164(11) Uani 1 1 d . . . . .
H6 H 0.857051 0.530350 0.320410 0.020 Uiso 1 1 calc R . . . .
C5 C 0.9426(4) 0.4290(4) 0.3855(3) 0.0130(11) Uani 1 1 d . . . . .
C3 C 0.8933(4) 0.2510(4) 0.3679(4) 0.0139(11) Uani 1 1 d . . . . .
H3 H 0.903138 0.180763 0.379815 0.017 Uiso 1 1 calc R . . . .
O2 O 0.7519(3) 0.1086(3) 0.2944(3) 0.0177(9) Uani 1 1 d . . . . .
O1L O 0.6515(3) -0.1767(3) 0.4188(3) 0.0241(10) Uani 1 1 d D . . . .
H1LA H 0.702(3) -0.217(4) 0.420(4) 0.036 Uiso 1 1 d DR . . . .
H1LB H 0.597(3) -0.197(4) 0.441(4) 0.036 Uiso 1 1 d DR . . . .
O1W O 0.4675(4) -0.2573(4) 0.4592(4) 0.0544(18) Uani 1 1 d . . . . .
H H 0.444903 -0.233469 0.504247 0.082 Uiso 1 1 d G . . . .
HA H 0.477599 -0.321005 0.468631 0.082 Uiso 1 1 d G . . . .
O4 O 1.0503(3) 0.3450(3) 0.5455(2) 0.0138(8) Uani 1 1 d . . . . .
C1AA C 0.494(5) -0.497(7) 0.2643(12) 0.054(6) Uani 0.35 1 d D U . A -1
HB H 0.472810 -0.430184 0.242942 0.080 Uiso 0.35 1 calc GR . . A -1
HC H 0.457329 -0.550923 0.235111 0.080 Uiso 0.35 1 calc GR . . A -1
HD H 0.567234 -0.505528 0.257171 0.080 Uiso 0.35 1 calc GR . . A -1
C9 C 0.4680(14) -0.503(2) 0.3514(12) 0.045(5) Uani 0.35 1 d D U . A -1
N10 N 0.4180(16) -0.4602(18) 0.4108(15) 0.065(6) Uani 0.35 1 d D U . A -1
O0AA O 0.449(4) -0.522(4) 0.420(3) 0.077(16) Uiso 0.15 1 d . . . B -2
HE H 0.498563 -0.527822 0.386722 0.115 Uiso 0.15 1 d R . . B -2
HF H 0.401203 -0.493152 0.392882 0.115 Uiso 0.15 1 d R . . B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.329(3) . y
Er1 O1 2.418(3) 4_655 y
Er1 O1 2.362(4) 7_545 y
Er1 O3 2.296(4) 6 y
Er1 O2L 2.450(4) . y
Er1 O2 2.290(4) . y
Er1 O1L 2.387(4) . y
Er1 O4 2.335(4) 3_646 y
O1 H1 0.9800 . ?
O3 C0AA 1.258(6) . ?
O5 C5 1.369(6) . ?
O5 C5 1.368(6) 4_765 ?
O2L H2LA 0.82(3) . ?
O2L H2LB 0.88(3) . ?
S1 O6 1.451(4) . ?
S1 O7 1.451(4) . ?
S1 C4 1.783(6) . ?
S1 O4 1.460(4) . ?
C4 C5 1.388(7) . ?
C4 C3 1.375(7) . ?
C0AA C2AA 1.492(7) . ?
C0AA O2 1.266(6) . ?
C2AA C7 1.387(7) . ?
C2AA C3 1.395(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.366(8) . ?
C3 H3 0.9300 . ?
O1L H1LA 0.82(3) . ?
O1L H1LB 0.82(3) . ?
O1W H 0.8432 . ?
O1W HA 0.8423 . ?
C1AA HB 0.9600 . ?
C1AA HC 0.9600 . ?
C1AA HD 0.9600 . ?
C1AA C9 1.451(13) . ?
C9 N10 1.28(3) . ?
O0AA HE 0.8423 . ?
O0AA HF 0.8421 . ?

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 O1 72.59(14) . 7_545 y
O1 Er1 O1 66.99(12) . 4_655 y
O1 Er1 O1 71.03(14) 7_545 4_655 y
O1 Er1 O2L 124.35(14) 7_545 . y
O1 Er1 O2L 149.15(13) . . y
O1 Er1 O2L 139.70(12) 4_655 . y
O1 Er1 O1L 76.60(13) . . y
O1 Er1 O1L 131.99(14) 7_545 . y
O1 Er1 O4 105.81(13) . 3_646 y
O3 Er1 O1 73.88(13) 6 7_545 y
O3 Er1 O1 99.17(13) 6 . y
O3 Er1 O1 144.72(14) 6 4_655 y
O3 Er1 O2L 66.62(14) 6 . y
O3 Er1 O1L 75.80(16) 6 . y
O3 Er1 O4 138.12(13) 6 3_646 y
O2 Er1 O1 80.07(12) . 4_655 y
O2 Er1 O1 82.77(13) . 7_545 y
O2 Er1 O1 143.65(13) . . y
O2 Er1 O3 99.11(14) . 6 y
O2 Er1 O2L 67.20(14) . . y
O2 Er1 O1L 138.61(14) . . y
O2 Er1 O4 80.00(14) . 3_646 y
O1L Er1 O1 127.25(14) . 4_655 y
O1L Er1 O2L 73.42(14) . . y
O4 Er1 O1 76.87(12) 3_646 4_655 y
O4 Er1 O1 145.67(12) 3_646 7_545 y
O4 Er1 O2L 74.91(14) 3_646 . y
O4 Er1 O1L 77.98(15) 3_646 . y
Er1 O1 Er1 112.13(12) . 4_655 ?
Er1 O1 Er1 104.94(13) . 6 ?
Er1 O1 Er1 102.21(13) 6 4_655 ?
Er1 O1 H1 112.3 . . ?
Er1 O1 H1 112.3 4_655 . ?
Er1 O1 H1 112.3 6 . ?
C0AA O3 Er1 127.7(3) . 7_545 ?
C5 O5 C5 117.9(6) 4_765 . ?
Er1 O2L H2LA 121(3) . . ?
Er1 O2L H2LB 115(3) . . ?
H2LA O2L H2LB 99(5) . . ?
O6 S1 O7 112.5(3) . . ?
O6 S1 C4 105.9(2) . . ?
O6 S1 O4 112.8(3) . . ?
O7 S1 C4 107.0(3) . . ?
O7 S1 O4 111.0(2) . . ?
O4 S1 C4 107.3(2) . . ?
C5 C4 S1 119.2(4) . . ?
C3 C4 S1 121.2(4) . . ?
C3 C4 C5 119.6(5) . . ?
O3 C0AA C2AA 117.1(5) . . ?
O3 C0AA O2 124.5(5) . . ?
O2 C0AA C2AA 118.3(5) . . ?
C7 C2AA C0AA 119.2(5) . . ?
C7 C2AA C3 118.7(4) . . ?
C3 C2AA C0AA 122.0(5) . . ?
C2AA C7 H7 119.6 . . ?
C2AA C7 C6 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
O5 C5 C4 117.8(5) . . ?
C6 C5 O5 121.2(4) . . ?
C6 C5 C4 120.8(5) . . ?
C4 C3 C2AA 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2AA C3 H3 119.7 . . ?
C0AA O2 Er1 135.5(3) . . ?
Er1 O1L H1LA 121(3) . . ?
Er1 O1L H1LB 121(3) . . ?
H1LA O1L H1LB 117(5) . . ?
H O1W HA 104.3 . . ?
S1 O4 Er1 145.4(2) . 2_666 ?
HB C1AA HC 109.5 . . ?
HB C1AA HD 109.5 . . ?
HC C1AA HD 109.5 . . ?
C9 C1AA HB 109.5 . . ?
C9 C1AA HC 109.5 . . ?
C9 C1AA HD 109.5 . . ?
N10 C9 C1AA 146(4) . . ?
HE O0AA HF 104.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1W 0.98 2.15 3.103(7) 163.1 . yes
O1L H1LB O1W 0.82(3) 1.86(3) 2.660(7) 163(7) . yes
O1W HA N10 0.84 2.16 2.79(2) 132.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O3 C0AA C2AA 174.5(3) 7_545 . . . ?
Er1 O3 C0AA O2 -6.6(8) 7_545 . . . ?
O3 C0AA C2AA C7 -5.7(8) . . . . ?
O3 C0AA C2AA C3 171.4(5) . . . . ?
O3 C0AA O2 Er1 -38.6(9) . . . . ?
S1 C4 C5 O5 -7.8(7) . . . . ?
S1 C4 C5 C6 177.7(4) . . . . ?
S1 C4 C3 C2AA -179.5(4) . . . . ?
O6 S1 C4 C5 174.6(4) . . . . ?
O6 S1 C4 C3 -4.8(5) . . . . ?
O6 S1 O4 Er1 -31.8(5) . . . 2_666 ?
O7 S1 C4 C5 -65.2(5) . . . . ?
O7 S1 C4 C3 115.5(5) . . . . ?
O7 S1 O4 Er1 -159.1(4) . . . 2_666 ?
C4 S1 O4 Er1 84.4(4) . . . 2_666 ?
C0AA C2AA C7 C6 175.0(5) . . . . ?
C0AA C2AA C3 C4 -175.8(5) . . . . ?
C2AA C0AA O2 Er1 140.3(4) . . . . ?
C2AA C7 C6 C5 0.6(9) . . . . ?
C7 C2AA C3 C4 1.4(8) . . . . ?
C7 C6 C5 O5 -172.3(5) . . . . ?
C7 C6 C5 C4 2.1(9) . . . . ?
C5 O5 C5 C4 125.0(5) 4_765 . . . ?
C5 O5 C5 C6 -60.5(5) 4_765 . . . ?
C5 C4 C3 C2AA 1.2(8) . . . . ?
C3 C4 C5 O5 171.6(5) . . . . ?
C3 C4 C5 C6 -3.0(8) . . . . ?
C3 C2AA C7 C6 -2.3(8) . . . . ?
O2 C0AA C2AA C7 175.3(5) . . . . ?
O2 C0AA C2AA C3 -7.6(8) . . . . ?
O4 S1 C4 C5 53.9(5) . . . . ?
O4 S1 C4 C3 -125.4(4) . . . . ?

loop_
_smtbx_masks_void_content
'<scitbx_array_family_flex_ext.std_string object at 0x0000000021C334F8>'

_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_CP_3
_database_code_depnum_ccdc_archive 'CCDC 1838576'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Ho4 O34 S84, 4.6(H2 O), 1.4(C2 H3 N1)'
_chemical_formula_sum            'C30.80 H45.40 Ho4 N1.40 O38.60 S4'
_chemical_formula_weight         1840.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.8759(6)
_cell_length_b                   12.8759(6)
_cell_length_c                   16.2369(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2691.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.288
_cell_measurement_theta_min      3.364
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.077
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0931 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.6911. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7832
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.828
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                3368
_reflns_number_total             3441
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(6)
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.000
_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)+(0.0073P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2L-H2LA = O2L-H2LB
 0.85 with sigma of 0.02
 O1L-H1LA = O1L-H1LB
 0.85 with sigma of 0.02
 C9-C1AA
 1.456 with sigma of 0.01
 N10-C1AA
 2.593 with sigma of 0.02
 H2LA-H2LB
 1.34 with sigma of 0.04
 H1LA-H1LB
 1.34 with sigma of 0.04
 Ho1-H2LA \\sim Ho1-H2LB
 with sigma of 0.02
 Ho1-H1LA \\sim Ho1-H1LB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1AA \\sim C9 \\sim N10: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C1AA, C9, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C1AA, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1AA(0.35) HB(0.35) HC(0.35) HD(0.35) C9(0.35) N10(0.35)
 O0AA(0.15) HE(0.15) HF(0.15)
6.a Riding coordinates:
 O0AA(HE,HF)
6.b Free rotating group:
 O1W(H,HA)
6.c Ternary CH refined with riding coordinates:
 O1(H1)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
6.e Idealised Me refined as rotating group:
 C1AA(HB,HC,HD)
;
_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
Ho1 Ho 0.65105(2) -0.03169(2) 0.32651(2) 0.00899(6) Uani 1 1 d D . . . .
O1 O 0.4827(2) -0.1011(2) 0.31417(19) 0.0082(7) Uani 1 1 d . . . . .
H1 H 0.471082 -0.159446 0.351789 0.010 Uiso 1 1 calc R . . . .
O3 O 0.6586(3) 0.2433(3) 0.2436(2) 0.0189(9) Uani 1 1 d . . . . .
O5 O 1.000000 0.500000 0.4277(3) 0.0118(11) Uani 1 2 d S T P . .
O2L O 0.8321(3) -0.0482(3) 0.3751(2) 0.0189(9) Uani 1 1 d D . . . .
H2LA H 0.857(3) -0.106(2) 0.383(4) 0.028 Uiso 1 1 d DR . . . .
H2LB H 0.848(4) -0.014(4) 0.419(3) 0.028 Uiso 1 1 d DR . . . .
S1 S 1.06290(10) 0.28779(10) 0.46653(8) 0.0118(3) Uani 1 1 d . . . . .
O6 O 1.0527(3) 0.1763(3) 0.4772(2) 0.0189(8) Uani 1 1 d . . . . .
O7 O 1.1586(3) 0.3169(3) 0.4253(2) 0.0195(9) Uani 1 1 d . . . . .
C4 C 0.9584(4) 0.3247(4) 0.4015(3) 0.0093(10) Uani 1 1 d . . . . .
C0AA C 0.7356(4) 0.2068(4) 0.2819(3) 0.0147(11) Uani 1 1 d . . . . .
C2AA C 0.8127(4) 0.2830(4) 0.3148(3) 0.0106(10) Uani 1 1 d . . . . .
C7 C 0.8007(4) 0.3867(4) 0.2971(3) 0.0150(11) Uani 1 1 d . . . . .
H7 H 0.748283 0.407484 0.261356 0.018 Uiso 1 1 calc R . . . .
C6 C 0.8657(4) 0.4611(4) 0.3318(4) 0.0144(10) Uani 1 1 d . . . . .
H6 H 0.857209 0.531041 0.319274 0.017 Uiso 1 1 calc R . . . .
C5 C 0.9424(4) 0.4294(4) 0.3847(3) 0.0102(10) Uani 1 1 d . . . . .
C3 C 0.8930(4) 0.2520(4) 0.3668(3) 0.0126(11) Uani 1 1 d . . . . .
H3 H 0.902593 0.181858 0.378161 0.015 Uiso 1 1 calc R . . . .
O2 O 0.7517(3) 0.1115(3) 0.2940(2) 0.0156(8) Uani 1 1 d . . . . .
O1L O 0.6543(3) -0.1774(3) 0.4191(3) 0.0215(10) Uani 1 1 d D . . . .
H1LA H 0.703(3) -0.219(3) 0.418(4) 0.032 Uiso 1 1 d DR . . . .
H1LB H 0.601(3) -0.200(4) 0.440(4) 0.032 Uiso 1 1 d DR . . . .
O1W O 0.4681(4) -0.2553(4) 0.4598(4) 0.0506(16) Uani 1 1 d . . . . .
H H 0.484200 -0.244350 0.509490 0.076 Uiso 1 1 d G . . . .
HA H 0.456037 -0.319754 0.457694 0.076 Uiso 1 1 d G . . . .
O4 O 1.0503(3) 0.3445(3) 0.5434(2) 0.0120(8) Uani 1 1 d . . . . .
C1AA C 0.495(4) -0.503(6) 0.2668(10) 0.048(5) Uani 0.35 1 d D U . A -1
HB H 0.545105 -0.449156 0.257205 0.073 Uiso 0.35 1 calc GR . . A -1
HC H 0.435449 -0.491896 0.232477 0.073 Uiso 0.35 1 calc GR . . A -1
HD H 0.525496 -0.569248 0.253931 0.073 Uiso 0.35 1 calc GR . . A -1
C9 C 0.4636(14) -0.502(2) 0.3531(10) 0.041(5) Uani 0.35 1 d D U . A -1
N10 N 0.4170(14) -0.4555(16) 0.4097(12) 0.047(4) Uani 0.35 1 d D U . A -1
O0AA O 0.442(3) -0.523(3) 0.422(3) 0.059(12) Uiso 0.15 1 d . . . B -2
HE H 0.491928 -0.528815 0.388106 0.088 Uiso 0.15 1 d R . . B -2
HF H 0.394568 -0.494115 0.394266 0.088 Uiso 0.15 1 d R . . B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.353(3) . y
Ho1 O1 2.435(3) 4_655 y
Ho1 O1 2.380(3) 7_545 y
Ho1 O3 2.319(4) 6 y
Ho1 O2L 2.471(4) . y
Ho1 O2 2.315(4) . y
Ho1 O1L 2.405(4) . y
Ho1 O4 2.362(4) 3_646 y
O1 H1 0.9800 . ?
O3 C0AA 1.261(6) . ?
O5 C5 1.365(5) . ?
O5 C5 1.365(5) 4_765 ?
O2L H2LA 0.82(2) . ?
O2L H2LB 0.85(2) . ?
S1 O6 1.452(4) . ?
S1 O7 1.451(4) . ?
S1 C4 1.775(5) . ?
S1 O4 1.455(4) . ?
C4 C5 1.390(7) . ?
C4 C3 1.380(7) . ?
C0AA C2AA 1.495(7) . ?
C0AA O2 1.259(6) . ?
C2AA C7 1.374(7) . ?
C2AA C3 1.394(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(7) . ?
C3 H3 0.9300 . ?
O1L H1LA 0.82(2) . ?
O1L H1LB 0.82(2) . ?
O1W H 0.8451 . ?
O1W HA 0.8452 . ?
C1AA HB 0.9600 . ?
C1AA HC 0.9600 . ?
C1AA HD 0.9600 . ?
C1AA C9 1.459(12) . ?
C9 N10 1.25(2) . ?
O0AA HE 0.8447 . ?
O0AA HF 0.8445 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O1 72.47(13) . 7_545 y
O1 Ho1 O1 71.04(12) 7_545 4_655 y
O1 Ho1 O1 66.92(12) . 4_655 y
O1 Ho1 O2L 138.94(12) 4_655 . y
O1 Ho1 O2L 149.76(12) . . y
O1 Ho1 O2L 124.64(12) 7_545 . y
O1 Ho1 O1L 76.90(13) . . y
O1 Ho1 O1L 131.74(13) 7_545 . y
O1 Ho1 O4 105.57(12) . 3_646 y
O3 Ho1 O1 144.76(12) 6 4_655 y
O3 Ho1 O1 99.36(12) 6 . y
O3 Ho1 O1 73.89(12) 6 7_545 y
O3 Ho1 O2L 67.22(13) 6 . y
O3 Ho1 O1L 75.41(14) 6 . y
O3 Ho1 O4 137.86(13) 6 3_646 y
O2 Ho1 O1 79.50(12) . 4_655 y
O2 Ho1 O1 143.00(12) . . y
O2 Ho1 O1 82.55(12) . 7_545 y
O2 Ho1 O3 99.36(13) . 6 y
O2 Ho1 O2L 67.24(13) . . y
O2 Ho1 O1L 138.96(14) . . y
O2 Ho1 O4 80.45(13) . 3_646 y
O1L Ho1 O1 127.71(13) . 4_655 y
O1L Ho1 O2L 73.53(14) . . y
O4 Ho1 O1 146.07(11) 3_646 7_545 y
O4 Ho1 O1 77.10(11) 3_646 4_655 y
O4 Ho1 O2L 74.32(13) 3_646 . y
O4 Ho1 O1L 77.84(14) 3_646 . y
Ho1 O1 Ho1 102.33(12) 6 4_655 ?
Ho1 O1 Ho1 112.21(12) . 4_655 ?
Ho1 O1 Ho1 104.84(12) . 6 ?
Ho1 O1 H1 112.3 6 . ?
Ho1 O1 H1 112.3 4_655 . ?
Ho1 O1 H1 112.3 . . ?
C0AA O3 Ho1 127.2(3) . 7_545 ?
C5 O5 C5 118.5(6) 4_765 . ?
Ho1 O2L H2LA 120(3) . . ?
Ho1 O2L H2LB 117(3) . . ?
H2LA O2L H2LB 104(5) . . ?
O6 S1 C4 105.5(2) . . ?
O6 S1 O4 112.6(2) . . ?
O7 S1 O6 112.8(2) . . ?
O7 S1 C4 107.4(2) . . ?
O7 S1 O4 111.1(2) . . ?
O4 S1 C4 107.0(2) . . ?
C5 C4 S1 119.3(4) . . ?
C3 C4 S1 121.6(4) . . ?
C3 C4 C5 119.2(5) . . ?
O3 C0AA C2AA 117.0(5) . . ?
O2 C0AA O3 124.7(5) . . ?
O2 C0AA C2AA 118.3(5) . . ?
C7 C2AA C0AA 119.2(5) . . ?
C7 C2AA C3 119.2(5) . . ?
C3 C2AA C0AA 121.4(5) . . ?
C2AA C7 H7 119.4 . . ?
C2AA C7 C6 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
O5 C5 C4 117.7(4) . . ?
O5 C5 C6 120.9(4) . . ?
C6 C5 C4 121.2(4) . . ?
C4 C3 C2AA 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2AA C3 H3 119.8 . . ?
C0AA O2 Ho1 136.0(3) . . ?
Ho1 O1L H1LA 120(3) . . ?
Ho1 O1L H1LB 121(3) . . ?
H1LA O1L H1LB 115(5) . . ?
H O1W HA 104.3 . . ?
S1 O4 Ho1 146.0(2) . 2_666 ?
HB C1AA HC 109.5 . . ?
HB C1AA HD 109.5 . . ?
HC C1AA HD 109.5 . . ?
C9 C1AA HB 109.5 . . ?
C9 C1AA HC 109.5 . . ?
C9 C1AA HD 109.5 . . ?
N10 C9 C1AA 148(3) . . ?
HE O0AA HF 104.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1W 0.98 2.14 3.093(6) 162.5 . yes
O1L H1LB O1W 0.82(2) 1.88(3) 2.681(7) 166(6) . yes
O1W HA N10 0.85 1.98 2.78(2) 158.4 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O3 C0AA C2AA 173.8(3) 7_545 . . . ?
Ho1 O3 C0AA O2 -6.1(8) 7_545 . . . ?
O3 C0AA C2AA C7 -4.6(7) . . . . ?
O3 C0AA C2AA C3 171.6(5) . . . . ?
O3 C0AA O2 Ho1 -39.6(8) . . . . ?
S1 C4 C5 O5 -8.2(6) . . . . ?
S1 C4 C5 C6 176.9(4) . . . . ?
S1 C4 C3 C2AA -178.8(4) . . . . ?
O6 S1 C4 C5 175.2(4) . . . . ?
O6 S1 C4 C3 -5.2(5) . . . . ?
O6 S1 O4 Ho1 -31.4(5) . . . 2_666 ?
O7 S1 C4 C5 -64.3(4) . . . . ?
O7 S1 C4 C3 115.3(4) . . . . ?
O7 S1 O4 Ho1 -159.0(4) . . . 2_666 ?
C4 S1 O4 Ho1 84.0(4) . . . 2_666 ?
C0AA C2AA C7 C6 174.8(5) . . . . ?
C0AA C2AA C3 C4 -174.9(5) . . . . ?
C2AA C0AA O2 Ho1 140.5(4) . . . . ?
C2AA C7 C6 C5 -0.3(8) . . . . ?
C7 C2AA C3 C4 1.3(8) . . . . ?
C7 C6 C5 O5 -172.2(5) . . . . ?
C7 C6 C5 C4 2.5(8) . . . . ?
C5 O5 C5 C4 124.7(5) 4_765 . . . ?
C5 O5 C5 C6 -60.4(4) 4_765 . . . ?
C5 C4 C3 C2AA 0.8(8) . . . . ?
C3 C4 C5 O5 172.2(4) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
C3 C2AA C7 C6 -1.6(8) . . . . ?
O2 C0AA C2AA C7 175.3(5) . . . . ?
O2 C0AA C2AA C3 -8.5(7) . . . . ?
O4 S1 C4 C5 55.1(4) . . . . ?
O4 S1 C4 C3 -125.3(4) . . . . ?

loop_
_smtbx_masks_void_content
'<scitbx_array_family_flex_ext.std_string object at 0x00000000241F8C28>'

_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_CP_2
_database_code_depnum_ccdc_archive 'CCDC 1838575'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Dy4 O34 S4, 4.6(H2 O), 1.4(C2 H3 N1)'
_chemical_formula_sum            'C30.80 H45.40 Dy4 N1.40 O38.60 S4'
_chemical_formula_weight         1831.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.8964(4)
_cell_length_b                   12.8964(4)
_cell_length_c                   16.2519(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2703.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.288
_cell_measurement_theta_min      3.364
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.726
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0931 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.6911. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8591
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.974
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                3510
_reflns_number_total             3557
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(6)
_refine_ls_extinction_coef       0.00071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      0.914
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2L-H2LA = O2L-H2LB
 0.85 with sigma of 0.02
 O1L-H1LA = O1L-H1LB
 0.85 with sigma of 0.02
 C9-C1
 1.456 with sigma of 0.01
 N10-C1
 2.593 with sigma of 0.02
 H2LA-H2LB
 1.34 with sigma of 0.04
 H1LA-H1LB
 1.34 with sigma of 0.04
 Dy1-H2LA \\sim Dy1-H2LB
 with sigma of 0.02
 Dy1-H1LA \\sim Dy1-H1LB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C9 \\sim N10: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C1, C9, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C1, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1(0.35) H1A(0.35) H1B(0.35) H1C(0.35) C9(0.35) N10(0.35)
 O0AA(0.15) H0AA(0.15) H0AB(0.15)
6.a Riding coordinates:
 O0AA(H0AA,H0AB)
6.b Free rotating group:
 O1W(H1WA,H1WB)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.65057(2) 0.03211(2) -0.32623(2) 0.00796(5) Uani 1 1 d D . . . .
O1 O -0.4831(2) 0.1010(2) -0.31391(15) 0.0107(5) Uani 1 1 d . . . . .
O3 O -0.6592(3) -0.2415(3) -0.24382(18) 0.0204(7) Uani 1 1 d . . . . .
O5 O -1.000000 -0.500000 -0.4284(2) 0.0148(9) Uani 1 2 d S T P . .
O2L O -0.8309(3) 0.0508(3) -0.37445(19) 0.0236(7) Uani 1 1 d D . . . .
H2LA H -0.848(4) 0.111(2) -0.389(3) 0.035 Uiso 1 1 d DR . . . .
H2LB H -0.845(4) 0.017(4) -0.418(3) 0.035 Uiso 1 1 d DR . . . .
S1 S -1.06270(8) -0.28739(8) -0.46773(5) 0.01330(19) Uani 1 1 d . . . . .
O6 O -1.0526(3) -0.1759(2) -0.47916(18) 0.0207(6) Uani 1 1 d . . . . .
O7 O -1.1582(3) -0.3162(3) -0.42643(18) 0.0225(8) Uani 1 1 d . . . . .
C4 C -0.9584(3) -0.3237(3) -0.4022(2) 0.0109(7) Uani 1 1 d . . . . .
C0AA C -0.7365(3) -0.2057(4) -0.2821(2) 0.0147(8) Uani 1 1 d . . . . .
C2AA C -0.8128(3) -0.2813(3) -0.3156(2) 0.0143(8) Uani 1 1 d . . . . .
C7 C -0.8006(4) -0.3867(4) -0.2968(2) 0.0155(8) Uani 1 1 d . . . . .
H7 H -0.748439 -0.407236 -0.260825 0.019 Uiso 1 1 calc R . . . .
C6 C -0.8656(3) -0.4608(3) -0.3314(3) 0.0170(8) Uani 1 1 d . . . . .
H6 H -0.857528 -0.530598 -0.318661 0.020 Uiso 1 1 calc R . . . .
C5 C -0.9425(3) -0.4289(3) -0.3853(2) 0.0126(8) Uani 1 1 d . . . . .
C3 C -0.8931(3) -0.2505(3) -0.3676(2) 0.0143(8) Uani 1 1 d . . . . .
H3 H -0.902793 -0.180523 -0.379163 0.017 Uiso 1 1 calc R . . . .
O2 O -0.7521(3) -0.1103(3) -0.29426(18) 0.0179(6) Uani 1 1 d . . . . .
O1L O -0.6531(3) 0.1774(3) -0.4188(2) 0.0238(8) Uani 1 1 d D . . . .
H1LA H -0.699(3) 0.227(3) -0.419(3) 0.036 Uiso 1 1 d DR . . . .
H1LB H -0.602(3) 0.205(4) -0.443(3) 0.036 Uiso 1 1 d DR . . . .
O1W O -0.4677(4) 0.2564(3) -0.4588(3) 0.0545(13) Uani 1 1 d . . . . .
H1WA H -0.444250 0.239057 -0.505442 0.082 Uiso 1 1 d G . . . .
H1WB H -0.454748 0.320577 -0.455352 0.082 Uiso 1 1 d G . . . .
O4 O -1.0503(2) -0.3451(2) -0.54456(15) 0.0137(6) Uani 1 1 d . . . . .
C1 C -0.491(3) 0.504(5) -0.2657(8) 0.058(5) Uani 0.35 1 d D U . A -1
H1A H -0.564407 0.497530 -0.258370 0.086 Uiso 0.35 1 calc GR . . A -1
H1B H -0.467901 0.568912 -0.243154 0.086 Uiso 0.35 1 calc GR . . A -1
H1C H -0.456390 0.448079 -0.237931 0.086 Uiso 0.35 1 calc GR . . A -1
C9 C -0.4663(14) 0.500(2) -0.3530(8) 0.050(4) Uani 0.35 1 d D U . A -1
N10 N -0.4164(16) 0.4571(17) -0.4089(11) 0.060(4) Uani 0.35 1 d D U . A -1
O0AA O -0.434(4) 0.529(4) -0.421(3) 0.077(12) Uiso 0.15 1 d . . . B -2
H0AA H -0.483462 0.534431 -0.387877 0.116 Uiso 0.15 1 d R . . B -2
H0AB H -0.386102 0.499731 -0.394037 0.116 Uiso 0.15 1 d R . . B -2
H1 H -0.467(4) 0.149(4) -0.342(3) 0.018(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.344(3) . y
Dy1 O1 2.440(3) 4_455 y
Dy1 O1 2.374(2) 7_454 y
Dy1 O3 2.315(3) 6_444 y
Dy1 O2L 2.466(4) . y
Dy1 O2 2.314(3) . y
Dy1 O1L 2.403(3) . y
Dy1 O4 2.354(3) 3_464 y
O1 H1 0.80(5) . ?
O3 C0AA 1.262(5) . ?
O5 C5 1.371(4) . ?
O5 C5 1.371(4) 4_345 ?
O2L H2LA 0.84(2) . ?
O2L H2LB 0.85(2) . ?
S1 O6 1.455(3) . ?
S1 O7 1.451(3) . ?
S1 C4 1.779(4) . ?
S1 O4 1.463(3) . ?
C4 C5 1.400(6) . ?
C4 C3 1.384(6) . ?
C0AA C2AA 1.488(6) . ?
C0AA O2 1.262(5) . ?
C2AA C7 1.402(6) . ?
C2AA C3 1.394(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(6) . ?
C3 H3 0.9300 . ?
O1L H1LA 0.87(2) . ?
O1L H1LB 0.85(2) . ?
O1W H1WA 0.8460 . ?
O1W H1WB 0.8464 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C9 1.455(12) . ?
C9 N10 1.24(2) . ?
O0AA H0AA 0.8458 . ?
O0AA H0AB 0.8457 . ?

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 O1 72.60(11) . 7_454 y
O1 Dy1 O1 70.92(11) 7_454 4_455 y
O1 Dy1 O1 66.97(12) . 4_455 y
O1 Dy1 O2L 139.52(11) 4_455 . y
O1 Dy1 O2L 149.23(11) . . y
O1 Dy1 O2L 124.55(10) 7_454 . y
O1 Dy1 O1L 76.72(11) . . y
O1 Dy1 O1L 131.94(11) 7_454 . y
O1 Dy1 O4 105.59(10) . 3_464 y
O3 Dy1 O1 144.63(9) 6_444 4_455 y
O3 Dy1 O1 99.01(11) 6_444 . y
O3 Dy1 O1 73.92(10) 6_444 7_454 y
O3 Dy1 O2L 67.01(11) 6_444 . y
O3 Dy1 O1L 75.45(12) 6_444 . y
O3 Dy1 O4 138.28(10) 6_444 3_464 y
O2 Dy1 O1 79.80(11) . 4_455 y
O2 Dy1 O1 143.39(11) . . y
O2 Dy1 O1 82.62(10) . 7_454 y
O2 Dy1 O3 99.50(12) . 6_444 y
O2 Dy1 O2L 67.38(12) . . y
O2 Dy1 O1L 138.74(12) . . y
O2 Dy1 O4 80.15(10) . 3_464 y
O1L Dy1 O1 127.53(11) . 4_455 y
O1L Dy1 O2L 73.29(12) . . y
O4 Dy1 O1 145.59(10) 3_464 7_454 y
O4 Dy1 O1 76.84(9) 3_464 4_455 y
O4 Dy1 O2L 74.83(11) 3_464 . y
O4 Dy1 O1L 78.07(11) 3_464 . y
Dy1 O1 Dy1 102.12(10) 6_444 4_455 ?
Dy1 O1 Dy1 112.17(12) . 4_455 ?
Dy1 O1 Dy1 105.07(10) . 6_444 ?
Dy1 O1 H1 108(3) 6_444 . ?
Dy1 O1 H1 108(4) 4_455 . ?
Dy1 O1 H1 119(4) . . ?
C0AA O3 Dy1 128.0(3) . 7_454 ?
C5 O5 C5 118.6(4) 4_345 . ?
Dy1 O2L H2LA 115(3) . . ?
Dy1 O2L H2LB 114(3) . . ?
H2LA O2L H2LB 101(4) . . ?
O6 S1 C4 105.59(18) . . ?
O6 S1 O4 112.59(18) . . ?
O7 S1 O6 112.8(2) . . ?
O7 S1 C4 107.30(18) . . ?
O7 S1 O4 110.95(19) . . ?
O4 S1 C4 107.12(18) . . ?
C5 C4 S1 118.9(3) . . ?
C3 C4 S1 121.6(3) . . ?
C3 C4 C5 119.5(4) . . ?
O3 C0AA C2AA 117.6(4) . . ?
O3 C0AA O2 124.0(4) . . ?
O2 C0AA C2AA 118.4(4) . . ?
C7 C2AA C0AA 118.7(4) . . ?
C3 C2AA C0AA 121.8(4) . . ?
C3 C2AA C7 119.4(4) . . ?
C2AA C7 H7 119.6 . . ?
C6 C7 C2AA 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.5 . . ?
O5 C5 C4 117.9(3) . . ?
O5 C5 C6 120.8(4) . . ?
C6 C5 C4 121.1(4) . . ?
C4 C3 C2AA 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2AA C3 H3 119.9 . . ?
C0AA O2 Dy1 135.9(3) . . ?
Dy1 O1L H1LA 126(3) . . ?
Dy1 O1L H1LB 128(3) . . ?
H1LA O1L H1LB 102(4) . . ?
H1WA O1W H1WB 104.3 . . ?
S1 O4 Dy1 145.38(19) . 2_444 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
N10 C9 C1 147(3) . . ?
H0AA O0AA H0AB 104.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2L H2LA O6 0.84(2) 2.12(4) 2.785(4) 136(4) 4_355 yes
O2L H2LB O6 0.85(2) 1.91(3) 2.729(5) 160(5) 3_464 yes
O1L H1LA O7 0.87(2) 2.18(3) 3.025(5) 165(5) 4_355 yes
O1L H1LB O1W 0.85(2) 1.87(3) 2.678(6) 159(5) . yes
O1W H1WA O7 0.85 2.25 2.984(6) 145.9 2_544 yes
O1W H1WB N10 0.85 1.98 2.79(2) 161.0 . yes
O1W H1WB O0AA 0.85 2.49 3.00(5) 120.2 2_454 yes
O1W H1WB O0AA 0.85 2.48 3.11(5) 131.8 4_465 yes
O1 H1 O1W 0.80(5) 2.35(5) 3.099(6) 156(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C0AA C2AA -174.4(3) 7_454 . . . ?
Dy1 O3 C0AA O2 6.4(6) 7_454 . . . ?
O3 C0AA C2AA C7 5.8(6) . . . . ?
O3 C0AA C2AA C3 -171.6(4) . . . . ?
O3 C0AA O2 Dy1 39.1(6) . . . . ?
S1 C4 C5 O5 8.1(5) . . . . ?
S1 C4 C5 C6 -176.8(3) . . . . ?
S1 C4 C3 C2AA 179.2(3) . . . . ?
O6 S1 C4 C5 -174.8(3) . . . . ?
O6 S1 C4 C3 5.3(4) . . . . ?
O6 S1 O4 Dy1 31.5(4) . . . 2_444 ?
O7 S1 C4 C5 64.6(4) . . . . ?
O7 S1 C4 C3 -115.3(3) . . . . ?
O7 S1 O4 Dy1 159.1(3) . . . 2_444 ?
C4 S1 O4 Dy1 -84.1(3) . . . 2_444 ?
C0AA C2AA C7 C6 -175.5(4) . . . . ?
C0AA C2AA C3 C4 175.6(4) . . . . ?
C2AA C0AA O2 Dy1 -140.1(3) . . . . ?
C2AA C7 C6 C5 0.3(6) . . . . ?
C7 C2AA C3 C4 -1.8(6) . . . . ?
C7 C6 C5 O5 172.1(4) . . . . ?
C7 C6 C5 C4 -2.9(6) . . . . ?
C5 O5 C5 C4 -125.0(4) 4_345 . . . ?
C5 O5 C5 C6 59.9(3) 4_345 . . . ?
C5 C4 C3 C2AA -0.7(6) . . . . ?
C3 C4 C5 O5 -172.0(3) . . . . ?
C3 C4 C5 C6 3.1(6) . . . . ?
C3 C2AA C7 C6 2.0(6) . . . . ?
O2 C0AA C2AA C7 -174.9(4) . . . . ?
O2 C0AA C2AA C3 7.7(6) . . . . ?
O4 S1 C4 C5 -54.6(3) . . . . ?
O4 S1 C4 C3 125.5(3) . . . . ?

loop_
_smtbx_masks_void_content
None

_olex2_submission_special_instructions 'No special instructions were received'
