# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1Dy
_database_code_depnum_ccdc_archive 'CCDC 2051321'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_manchester_internal_diff_code   ostl8
_manchester_internal_STL_number  38
_manchester_internal_STL_name    DYEZ1
_manchester_internal_coll_client MG/EZ
_manchester_internal_coll_user   MG
_manchester_internal_coll_date   04/02/2016
_manchester_internal_process_user MG
_manchester_internal_process_date 04/02/2016
_manchester_internal_solution_user MG
_manchester_internal_solution_date 04/02/2016
_manchester_internal_refinement_user MG
_manchester_internal_refinement_date 04/02/2016
_manchester_internal_validation_user MG
_manchester_internal_validation_date 04/02/2016
_manchester_internal_archive_user AW
_manchester_internal_archive_date 05/02/2016

_vrf_PLAT910_1Dy                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ... 31 Report
RESPONSE: Missing reflections at low angle are most likely due to blocking
by the beamstop.
;

_audit_creation_date             2016-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H49 Dy O P4 S4, 2(C7 H8)'
_chemical_formula_sum            'C68 H65 Dy O P4 S4'
_chemical_formula_weight         1312.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C54 H49 S4 P4 O'
_chemical_oxdiff_usercomment     'DYEZ1 for EZ/MG'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2686(6)
_cell_length_b                   12.7447(3)
_cell_length_c                   21.7296(12)
_cell_angle_alpha                89.265(3)
_cell_angle_beta                 88.319(4)
_cell_angle_gamma                83.122(3)
_cell_volume                     3096.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4170
_cell_measurement_theta_min      3.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.6875
_exptl_crystal_size_mid          0.2462
_exptl_crystal_size_min          0.1786
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22189
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.495
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.3799  178.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00   15.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8486  -57.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8486   57.0000 -150.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0009724000
_diffrn_orient_matrix_UB_12      0.0007124000
_diffrn_orient_matrix_UB_13      -0.0326549000
_diffrn_orient_matrix_UB_21      0.0030329000
_diffrn_orient_matrix_UB_22      -0.0559100000
_diffrn_orient_matrix_UB_23      -0.0000794000
_diffrn_orient_matrix_UB_31      -0.0633460000
_diffrn_orient_matrix_UB_32      0.0040387000
_diffrn_orient_matrix_UB_33      0.0004107000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10859
_reflns_number_total             13948
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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         2.073
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         13948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.034
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1212
_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
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
2.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.83887(2) 0.53966(2) 0.82618(2) 0.01448(7) Uani 1 1 d . . . . .
S1 S 0.85926(11) 0.48452(9) 0.70048(6) 0.0195(3) Uani 1 1 d . . . . .
S2 S 0.81266(11) 0.72181(9) 0.90003(6) 0.0170(3) Uani 1 1 d . . . . .
S3 S 0.85983(11) 0.45223(9) 0.94789(6) 0.0174(3) Uani 1 1 d . . . . .
S4 S 0.59330(10) 0.52860(9) 0.83529(6) 0.0179(3) Uani 1 1 d . . . . .
P1 P 0.77984(11) 0.78630(9) 0.81562(6) 0.0147(3) Uani 1 1 d . . . . .
P2 P 0.81313(11) 0.64316(9) 0.69341(6) 0.0159(3) Uani 1 1 d . . . . .
P3 P 0.87923(10) 0.31623(9) 0.90168(6) 0.0135(3) Uani 1 1 d . . . . .
P4 P 0.63729(10) 0.37205(9) 0.84022(6) 0.0130(3) Uani 1 1 d . . . . .
O1 O 1.0522(3) 0.5395(3) 0.82669(16) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.8067(4) 0.6899(4) 0.7642(2) 0.0177(10) Uani 1 1 d . . . . .
C2 C 0.6278(4) 0.8545(4) 0.8164(2) 0.0178(10) Uani 1 1 d . . . . .
C3 C 0.5960(4) 0.9443(4) 0.8520(3) 0.0234(12) Uani 1 1 d . . . . .
H3 H 0.6523 0.9691 0.8769 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4802(4) 0.9971(4) 0.8506(3) 0.0269(13) Uani 1 1 d . . . . .
H4 H 0.4585 1.0563 0.8749 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3982(5) 0.9603(4) 0.8127(3) 0.0298(13) Uani 1 1 d . . . . .
H5 H 0.3220 0.9972 0.8103 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4268(4) 0.8706(4) 0.7787(3) 0.0305(13) Uani 1 1 d . . . . .
H6 H 0.3700 0.8454 0.7544 0.037 Uiso 1 1 calc R . . . .
C7 C 0.5424(4) 0.8176(4) 0.7809(2) 0.0252(12) Uani 1 1 d . . . . .
H7 H 0.5622 0.7565 0.7581 0.030 Uiso 1 1 calc R . . . .
C8 C 0.8732(4) 0.8919(3) 0.8027(2) 0.0143(10) Uani 1 1 d . . . . .
C9 C 0.8425(5) 0.9729(4) 0.7600(2) 0.0234(12) Uani 1 1 d . . . . .
H9 H 0.7678 0.9797 0.7423 0.028 Uiso 1 1 calc R . . . .
C10 C 0.9240(5) 1.0438(4) 0.7437(3) 0.0262(12) Uani 1 1 d . . . . .
H10 H 0.9027 1.0982 0.7158 0.031 Uiso 1 1 calc R . . . .
C11 C 1.0354(5) 1.0333(4) 0.7689(3) 0.0261(12) Uani 1 1 d . . . . .
H11 H 1.0901 1.0795 0.7573 0.031 Uiso 1 1 calc R . . . .
C12 C 1.0658(5) 0.9536(5) 0.8115(3) 0.0315(13) Uani 1 1 d . . . . .
H12 H 1.1410 0.9468 0.8287 0.038 Uiso 1 1 calc R . . . .
C13 C 0.9851(4) 0.8838(4) 0.8288(2) 0.0225(11) Uani 1 1 d . . . . .
H13 H 1.0060 0.8313 0.8579 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6720(4) 0.6680(4) 0.6522(2) 0.0181(10) Uani 1 1 d . . . . .
C15 C 0.6362(5) 0.7698(4) 0.6290(2) 0.0252(12) Uani 1 1 d . . . . .
H15 H 0.6881 0.8212 0.6293 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5238(5) 0.7929(5) 0.6059(3) 0.0367(15) Uani 1 1 d . . . . .
H16 H 0.5002 0.8603 0.5906 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4456(5) 0.7179(5) 0.6052(3) 0.0402(16) Uani 1 1 d . . . . .
H17 H 0.3699 0.7345 0.5893 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4805(5) 0.6171(5) 0.6284(3) 0.0389(15) Uani 1 1 d . . . . .
H18 H 0.4280 0.5661 0.6282 0.047 Uiso 1 1 calc R . . . .
C19 C 0.5936(4) 0.5925(4) 0.6519(2) 0.0265(12) Uani 1 1 d . . . . .
H19 H 0.6168 0.5251 0.6676 0.032 Uiso 1 1 calc R . . . .
C20 C 0.9195(4) 0.6994(4) 0.6415(2) 0.0177(11) Uani 1 1 d . . . . .
C21 C 0.9942(4) 0.7676(4) 0.6648(2) 0.0225(11) Uani 1 1 d . . . . .
H21 H 0.9881 0.7848 0.7063 0.027 Uiso 1 1 calc R . . . .
C22 C 1.0777(5) 0.8106(4) 0.6269(3) 0.0304(13) Uani 1 1 d . . . . .
H22 H 1.1273 0.8562 0.6430 0.036 Uiso 1 1 calc R . . . .
C23 C 1.0868(5) 0.7850(5) 0.5647(3) 0.0342(14) Uani 1 1 d . . . . .
H23 H 1.1422 0.8137 0.5390 0.041 Uiso 1 1 calc R . . . .
C24 C 1.0135(5) 0.7171(5) 0.5412(3) 0.0326(14) Uani 1 1 d . . . . .
H24 H 1.0193 0.7003 0.4997 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9312(5) 0.6738(4) 0.5794(2) 0.0269(12) Uani 1 1 d . . . . .
H25 H 0.8831 0.6270 0.5634 0.032 Uiso 1 1 calc R . . . .
C26 C 0.7927(4) 0.3327(3) 0.8365(2) 0.0124(9) Uani 1 1 d . . . . .
H26 H 0.8213 0.2875 0.8017 0.015 Uiso 1 1 calc R . . . .
C27 C 0.8541(4) 0.2070(4) 0.9538(2) 0.0162(10) Uani 1 1 d . . . . .
C28 C 0.8763(4) 0.1032(4) 0.9322(2) 0.0205(11) Uani 1 1 d . . . . .
H28 H 0.9068 0.0899 0.8925 0.025 Uiso 1 1 calc R . . . .
C29 C 0.8521(4) 0.0205(4) 0.9709(3) 0.0250(12) Uani 1 1 d . . . . .
H29 H 0.8664 -0.0486 0.9569 0.030 Uiso 1 1 calc R . . . .
C30 C 0.8071(5) 0.0396(4) 1.0301(3) 0.0275(13) Uani 1 1 d . . . . .
H30 H 0.7920 -0.0164 1.0558 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7845(5) 0.1429(4) 1.0508(3) 0.0277(12) Uani 1 1 d . . . . .
H31 H 0.7524 0.1563 1.0902 0.033 Uiso 1 1 calc R . . . .
C32 C 0.8098(4) 0.2264(4) 1.0126(2) 0.0209(11) Uani 1 1 d . . . . .
H32 H 0.7968 0.2954 1.0269 0.025 Uiso 1 1 calc R . . . .
C33 C 1.0328(4) 0.2821(3) 0.8734(2) 0.0154(10) Uani 1 1 d . . . . .
C34 C 1.0656(4) 0.2901(4) 0.8119(2) 0.0199(11) Uani 1 1 d . . . . .
H34 H 1.0077 0.3092 0.7829 0.024 Uiso 1 1 calc R . . . .
C35 C 1.1861(4) 0.2696(4) 0.7932(3) 0.0250(12) Uani 1 1 d . . . . .
H35 H 1.2080 0.2751 0.7518 0.030 Uiso 1 1 calc R . . . .
C36 C 1.2720(5) 0.2413(4) 0.8360(3) 0.0272(13) Uani 1 1 d . . . . .
H36 H 1.3519 0.2270 0.8234 0.033 Uiso 1 1 calc R . . . .
C37 C 1.2393(4) 0.2341(4) 0.8979(3) 0.0262(13) Uani 1 1 d . . . . .
H37 H 1.2974 0.2156 0.9270 0.031 Uiso 1 1 calc R . . . .
C38 C 1.1197(4) 0.2547(4) 0.9165(3) 0.0218(11) Uani 1 1 d . . . . .
H38 H 1.0979 0.2501 0.9580 0.026 Uiso 1 1 calc R . . . .
C39 C 0.5670(4) 0.3203(3) 0.9083(2) 0.0138(10) Uani 1 1 d . . . . .
C40 C 0.5840(4) 0.2111(4) 0.9204(2) 0.0188(11) Uani 1 1 d . . . . .
H40 H 0.6278 0.1659 0.8926 0.023 Uiso 1 1 calc R . . . .
C41 C 0.5353(4) 0.1707(4) 0.9738(2) 0.0238(12) Uani 1 1 d . . . . .
H41 H 0.5481 0.0985 0.9820 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4675(4) 0.2371(4) 1.0152(2) 0.0239(12) Uani 1 1 d . . . . .
H42 H 0.4356 0.2098 1.0511 0.029 Uiso 1 1 calc R . . . .
C43 C 0.4479(5) 0.3448(4) 1.0025(2) 0.0254(12) Uani 1 1 d . . . . .
H43 H 0.4012 0.3894 1.0295 0.031 Uiso 1 1 calc R . . . .
C44 C 0.4974(4) 0.3862(4) 0.9498(2) 0.0211(11) Uani 1 1 d . . . . .
H44 H 0.4842 0.4585 0.9420 0.025 Uiso 1 1 calc R . . . .
C45 C 0.5763(4) 0.3097(4) 0.7757(2) 0.0162(10) Uani 1 1 d . . . . .
C46 C 0.6139(4) 0.2033(4) 0.7615(2) 0.0194(11) Uani 1 1 d . . . . .
H46 H 0.6753 0.1655 0.7832 0.023 Uiso 1 1 calc R . . . .
C47 C 0.5586(4) 0.1548(4) 0.7149(3) 0.0265(12) Uani 1 1 d . . . . .
H47 H 0.5815 0.0837 0.7065 0.032 Uiso 1 1 calc R . . . .
C48 C 0.4705(4) 0.2109(4) 0.6811(2) 0.0245(12) Uani 1 1 d . . . . .
H48 H 0.4345 0.1779 0.6499 0.029 Uiso 1 1 calc R . . . .
C49 C 0.4355(4) 0.3172(4) 0.6937(2) 0.0241(12) Uani 1 1 d . . . . .
H49 H 0.3771 0.3557 0.6704 0.029 Uiso 1 1 calc R . . . .
C50 C 0.4873(4) 0.3652(4) 0.7406(2) 0.0198(11) Uani 1 1 d . . . . .
H50 H 0.4626 0.4359 0.7490 0.024 Uiso 1 1 calc R . . . .
C51 C 1.1213(4) 0.5476(4) 0.8822(2) 0.0236(12) Uani 1 1 d . . . . .
H51A H 1.1208 0.4846 0.9077 0.028 Uiso 1 1 calc R . . . .
H51B H 1.0888 0.6085 0.9063 0.028 Uiso 1 1 calc R . . . .
C52 C 1.2464(4) 0.5594(5) 0.8585(3) 0.0338(14) Uani 1 1 d . . . . .
H52A H 1.2862 0.6027 0.8859 0.041 Uiso 1 1 calc R . . . .
H52B H 1.2938 0.4911 0.8543 0.041 Uiso 1 1 calc R . . . .
C53 C 1.2267(5) 0.6125(5) 0.7970(3) 0.0359(15) Uani 1 1 d . . . . .
H53A H 1.2978 0.6009 0.7706 0.043 Uiso 1 1 calc R . . . .
H53B H 1.2034 0.6879 0.8014 0.043 Uiso 1 1 calc R . . . .
C54 C 1.1263(4) 0.5583(4) 0.7726(3) 0.0253(12) Uani 1 1 d . . . . .
H54A H 1.0811 0.6032 0.7430 0.030 Uiso 1 1 calc R . . . .
H54B H 1.1571 0.4923 0.7530 0.030 Uiso 1 1 calc R . . . .
C55 C 0.1784(6) 0.1379(6) 0.6095(4) 0.056(2) Uani 1 1 d . . . . .
H55A H 0.1353 0.1078 0.5780 0.085 Uiso 1 1 calc GR . . . .
H55B H 0.1330 0.1394 0.6476 0.085 Uiso 1 1 calc GR . . . .
H55C H 0.2541 0.0959 0.6146 0.085 Uiso 1 1 calc GR . . . .
C56 C 0.1985(5) 0.2480(5) 0.5912(3) 0.0374(15) Uani 1 1 d . . . . .
C57 C 0.2851(5) 0.2655(5) 0.5467(3) 0.0342(14) Uani 1 1 d . . . . .
H57 H 0.3304 0.2081 0.5281 0.041 Uiso 1 1 calc R . . . .
C58 C 0.3047(5) 0.3659(5) 0.5300(3) 0.0402(16) Uani 1 1 d . . . . .
H58 H 0.3645 0.3763 0.5009 0.048 Uiso 1 1 calc R . . . .
C59 C 0.2352(6) 0.4529(5) 0.5564(3) 0.0445(17) Uani 1 1 d . . . . .
H59 H 0.2478 0.5212 0.5445 0.053 Uiso 1 1 calc R . . . .
C60 C 0.1479(6) 0.4369(6) 0.6002(3) 0.0486(19) Uani 1 1 d . . . . .
H60 H 0.1015 0.4944 0.6181 0.058 Uiso 1 1 calc R . . . .
C61 C 0.1296(5) 0.3354(6) 0.6174(3) 0.0436(17) Uani 1 1 d . . . . .
H61 H 0.0705 0.3249 0.6469 0.052 Uiso 1 1 calc R . . . .
C62 C 0.6818(6) 0.3259(5) 0.5798(3) 0.0453(16) Uani 1 1 d . . . . .
H62A H 0.7309 0.3645 0.5532 0.068 Uiso 1 1 calc GR . . . .
H62B H 0.6936 0.3433 0.6218 0.068 Uiso 1 1 calc GR . . . .
H62C H 0.5993 0.3444 0.5701 0.068 Uiso 1 1 calc GR . . . .
C63 C 0.7159(5) 0.2087(4) 0.5706(3) 0.0306(13) Uani 1 1 d . . . . .
C64 C 0.6414(5) 0.1483(5) 0.5412(3) 0.0345(14) Uani 1 1 d . . . . .
H64 H 0.5685 0.1800 0.5270 0.041 Uiso 1 1 calc R . . . .
C65 C 0.6740(6) 0.0408(5) 0.5326(3) 0.0406(16) Uani 1 1 d . . . . .
H65 H 0.6222 0.0004 0.5136 0.049 Uiso 1 1 calc R . . . .
C66 C 0.7835(6) -0.0061(5) 0.5522(3) 0.0417(16) Uani 1 1 d . . . . .
H66 H 0.8064 -0.0778 0.5457 0.050 Uiso 1 1 calc R . . . .
C67 C 0.8573(5) 0.0526(5) 0.5810(3) 0.0400(16) Uani 1 1 d . . . . .
H67 H 0.9305 0.0208 0.5948 0.048 Uiso 1 1 calc R . . . .
C68 C 0.8247(5) 0.1596(5) 0.5903(3) 0.0344(14) Uani 1 1 d . . . . .
H68 H 0.8766 0.1989 0.6099 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 S1 2.8251(13) . ?
Dy1 S2 2.8204(12) . ?
Dy1 S3 2.8617(12) . ?
Dy1 S4 2.7889(12) . ?
Dy1 O1 2.404(3) . ?
Dy1 C1 2.325(5) . ?
Dy1 C26 2.754(4) . ?
S1 P2 2.0314(16) . ?
S2 P1 2.0262(17) . ?
S3 P3 2.0003(17) . ?
S4 P4 1.9997(15) . ?
P1 C1 1.665(5) . ?
P1 C2 1.826(5) . ?
P1 C8 1.819(5) . ?
P2 C1 1.654(5) . ?
P2 C14 1.840(5) . ?
P2 C20 1.825(5) . ?
P3 C26 1.739(4) . ?
P3 C27 1.826(5) . ?
P3 C33 1.823(5) . ?
P4 C26 1.763(4) . ?
P4 C39 1.812(5) . ?
P4 C45 1.813(5) . ?
O1 C51 1.466(6) . ?
O1 C54 1.456(6) . ?
C2 C3 1.396(7) . ?
C2 C7 1.379(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(6) . ?
C8 C13 1.390(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(7) . ?
C14 C19 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(7) . ?
C20 C25 1.390(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9800 . ?
C27 C28 1.401(6) . ?
C27 C32 1.372(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(7) . ?
C33 C38 1.386(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(6) . ?
C39 C44 1.398(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(6) . ?
C45 C50 1.397(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.393(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(7) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.510(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.501(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.506(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.495(9) . ?
C56 C57 1.387(8) . ?
C56 C61 1.397(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.368(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.398(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.380(10) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C63 1.511(8) . ?
C63 C64 1.380(8) . ?
C63 C68 1.385(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.382(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.356(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.384(8) . ?
C68 H68 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Dy1 S3 142.60(3) . . ?
S2 Dy1 S1 139.45(3) . . ?
S2 Dy1 S3 77.58(3) . . ?
S4 Dy1 S1 94.53(4) . . ?
S4 Dy1 S2 90.62(4) . . ?
S4 Dy1 S3 88.77(4) . . ?
O1 Dy1 S1 88.92(9) . . ?
O1 Dy1 S2 89.28(8) . . ?
O1 Dy1 S3 86.13(9) . . ?
O1 Dy1 S4 174.79(9) . . ?
O1 Dy1 C26 107.46(12) . . ?
C1 Dy1 S1 69.54(12) . . ?
C1 Dy1 S2 70.23(12) . . ?
C1 Dy1 S3 147.79(12) . . ?
C1 Dy1 S4 90.41(12) . . ?
C1 Dy1 O1 94.46(14) . . ?
C1 Dy1 C26 142.78(15) . . ?
C26 Dy1 S1 80.94(10) . . ?
C26 Dy1 S2 137.59(10) . . ?
C26 Dy1 S3 65.46(10) . . ?
C26 Dy1 S4 69.34(9) . . ?
P2 S1 Dy1 79.46(5) . . ?
P1 S2 Dy1 78.93(5) . . ?
P3 S3 Dy1 82.12(5) . . ?
P4 S4 Dy1 85.60(5) . . ?
C1 P1 S2 107.65(17) . . ?
C1 P1 C2 114.8(2) . . ?
C1 P1 C8 112.9(2) . . ?
C2 P1 S2 108.65(17) . . ?
C8 P1 S2 108.79(16) . . ?
C8 P1 C2 103.8(2) . . ?
C1 P2 S1 106.71(17) . . ?
C1 P2 C14 114.5(2) . . ?
C1 P2 C20 114.6(2) . . ?
C14 P2 S1 108.68(16) . . ?
C20 P2 S1 109.30(16) . . ?
C20 P2 C14 102.9(2) . . ?
C26 P3 S3 108.47(16) . . ?
C26 P3 C27 117.3(2) . . ?
C26 P3 C33 105.8(2) . . ?
C27 P3 S3 109.94(17) . . ?
C33 P3 S3 111.60(16) . . ?
C33 P3 C27 103.6(2) . . ?
C26 P4 S4 113.72(16) . . ?
C26 P4 C39 112.0(2) . . ?
C26 P4 C45 106.0(2) . . ?
C39 P4 S4 109.54(16) . . ?
C39 P4 C45 105.5(2) . . ?
C45 P4 S4 109.73(16) . . ?
C51 O1 Dy1 124.5(3) . . ?
C54 O1 Dy1 124.5(3) . . ?
C54 O1 C51 109.3(4) . . ?
P1 C1 Dy1 102.6(2) . . ?
P2 C1 Dy1 104.0(2) . . ?
P2 C1 P1 153.1(3) . . ?
C3 C2 P1 121.1(4) . . ?
C7 C2 P1 119.8(4) . . ?
C7 C2 C3 119.0(4) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(5) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 121.0(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 P1 121.1(3) . . ?
C13 C8 P1 119.3(3) . . ?
C13 C8 C9 118.9(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P2 119.2(4) . . ?
C19 C14 P2 120.4(4) . . ?
C19 C14 C15 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 119.3(4) . . ?
C21 C20 C25 118.5(5) . . ?
C25 C20 P2 122.2(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
Dy1 C26 H26 115.3 . . ?
P3 C26 Dy1 90.06(17) . . ?
P3 C26 P4 122.7(3) . . ?
P3 C26 H26 115.3 . . ?
P4 C26 Dy1 91.33(17) . . ?
P4 C26 H26 115.3 . . ?
C28 C27 P3 119.1(4) . . ?
C32 C27 P3 120.5(4) . . ?
C32 C27 C28 120.3(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.1(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P3 122.4(3) . . ?
C34 C33 C38 119.7(5) . . ?
C38 C33 P3 117.7(4) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(5) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.3(5) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P4 119.3(4) . . ?
C44 C39 P4 121.9(4) . . ?
C44 C39 C40 118.8(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P4 120.8(3) . . ?
C50 C45 P4 120.6(4) . . ?
C50 C45 C46 118.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
O1 C51 H51A 110.8 . . ?
O1 C51 H51B 110.8 . . ?
O1 C51 C52 104.7(4) . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 103.5(4) . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C52 C53 C54 102.1(4) . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
O1 C54 C53 104.6(4) . . ?
O1 C54 H54A 110.8 . . ?
O1 C54 H54B 110.8 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 120.4(6) . . ?
C57 C56 C61 118.5(6) . . ?
C61 C56 C55 121.1(6) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(6) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(7) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(6) . . ?
C61 C60 H60 120.1 . . ?
C56 C61 H61 119.5 . . ?
C60 C61 C56 121.0(7) . . ?
C60 C61 H61 119.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C64 C63 C62 121.2(5) . . ?
C64 C63 C68 118.2(5) . . ?
C68 C63 C62 120.5(5) . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.8(5) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(6) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(6) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.8(5) . . ?
C67 C68 H68 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C51 C52 -172.4(3) . . . . ?
Dy1 O1 C54 C53 147.7(3) . . . . ?
S1 P2 C1 Dy1 -4.8(2) . . . . ?
S1 P2 C1 P1 -176.4(6) . . . . ?
S1 P2 C14 C15 -165.2(4) . . . . ?
S1 P2 C14 C19 24.3(5) . . . . ?
S1 P2 C20 C21 -113.8(4) . . . . ?
S1 P2 C20 C25 64.3(4) . . . . ?
S2 P1 C1 Dy1 7.6(2) . . . . ?
S2 P1 C1 P2 179.3(6) . . . . ?
S2 P1 C2 C3 66.6(4) . . . . ?
S2 P1 C2 C7 -113.8(4) . . . . ?
S2 P1 C8 C9 -157.5(4) . . . . ?
S2 P1 C8 C13 32.0(4) . . . . ?
S3 P3 C26 Dy1 34.24(15) . . . . ?
S3 P3 C26 P4 -57.4(3) . . . . ?
S3 P3 C27 C28 -173.0(3) . . . . ?
S3 P3 C27 C32 9.4(4) . . . . ?
S3 P3 C33 C34 -107.0(4) . . . . ?
S3 P3 C33 C38 68.2(4) . . . . ?
S4 P4 C26 Dy1 -0.10(18) . . . . ?
S4 P4 C26 P3 90.8(3) . . . . ?
S4 P4 C39 C40 178.8(3) . . . . ?
S4 P4 C39 C44 -2.0(4) . . . . ?
S4 P4 C45 C46 167.2(4) . . . . ?
S4 P4 C45 C50 -15.5(5) . . . . ?
P1 C2 C3 C4 178.2(4) . . . . ?
P1 C2 C7 C6 -177.4(4) . . . . ?
P1 C8 C9 C10 -170.0(4) . . . . ?
P1 C8 C13 C12 169.2(4) . . . . ?
P2 C14 C15 C16 -171.0(4) . . . . ?
P2 C14 C19 C18 170.9(5) . . . . ?
P2 C20 C21 C22 178.9(4) . . . . ?
P2 C20 C25 C24 -179.5(4) . . . . ?
P3 C27 C28 C29 -177.1(4) . . . . ?
P3 C27 C32 C31 176.3(4) . . . . ?
P3 C33 C34 C35 175.8(4) . . . . ?
P3 C33 C38 C37 -176.1(4) . . . . ?
P4 C39 C40 C41 177.1(4) . . . . ?
P4 C39 C44 C43 -178.0(4) . . . . ?
P4 C45 C46 C47 174.8(4) . . . . ?
P4 C45 C50 C49 -176.3(4) . . . . ?
O1 C51 C52 C53 28.7(5) . . . . ?
C1 P1 C2 C3 -172.8(4) . . . . ?
C1 P1 C2 C7 6.8(5) . . . . ?
C1 P1 C8 C9 83.0(4) . . . . ?
C1 P1 C8 C13 -87.4(4) . . . . ?
C1 P2 C14 C15 75.6(5) . . . . ?
C1 P2 C14 C19 -94.9(5) . . . . ?
C1 P2 C20 C21 5.9(4) . . . . ?
C1 P2 C20 C25 -176.0(4) . . . . ?
C2 P1 C1 Dy1 -113.5(2) . . . . ?
C2 P1 C1 P2 58.2(8) . . . . ?
C2 P1 C8 C9 -42.0(5) . . . . ?
C2 P1 C8 C13 147.6(4) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C2 C7 C6 2.2(8) . . . . ?
C3 C4 C5 C6 2.9(9) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C7 C2 C3 C4 -1.4(8) . . . . ?
C8 P1 C1 Dy1 127.8(2) . . . . ?
C8 P1 C1 P2 -60.6(7) . . . . ?
C8 P1 C2 C3 -49.1(5) . . . . ?
C8 P1 C2 C7 130.5(4) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C9 C8 C13 C12 -1.5(8) . . . . ?
C9 C10 C11 C12 -1.5(8) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C8 1.0(8) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C14 P2 C1 Dy1 115.5(2) . . . . ?
C14 P2 C1 P1 -56.1(8) . . . . ?
C14 P2 C20 C21 130.8(4) . . . . ?
C14 P2 C20 C25 -51.1(4) . . . . ?
C14 C15 C16 C17 0.0(9) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C15 C16 C17 C18 0.3(10) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C17 C18 C19 C14 -0.2(9) . . . . ?
C19 C14 C15 C16 -0.4(8) . . . . ?
C20 P2 C1 Dy1 -125.9(2) . . . . ?
C20 P2 C1 P1 62.5(8) . . . . ?
C20 P2 C14 C15 -49.4(5) . . . . ?
C20 P2 C14 C19 140.1(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C20 C25 C24 -1.4(7) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C20 1.2(8) . . . . ?
C25 C20 C21 C22 0.8(7) . . . . ?
C26 P3 C27 C28 62.5(4) . . . . ?
C26 P3 C27 C32 -115.1(4) . . . . ?
C26 P3 C33 C34 10.8(5) . . . . ?
C26 P3 C33 C38 -174.0(4) . . . . ?
C26 P4 C39 C40 -54.0(4) . . . . ?
C26 P4 C39 C44 125.1(4) . . . . ?
C26 P4 C45 C46 44.0(5) . . . . ?
C26 P4 C45 C50 -138.6(4) . . . . ?
C27 P3 C26 Dy1 159.46(19) . . . . ?
C27 P3 C26 P4 67.8(3) . . . . ?
C27 P3 C33 C34 134.7(4) . . . . ?
C27 P3 C33 C38 -50.1(4) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C30 C31 C32 C27 1.8(8) . . . . ?
C32 C27 C28 C29 0.5(7) . . . . ?
C33 P3 C26 Dy1 -85.60(18) . . . . ?
C33 P3 C26 P4 -177.2(3) . . . . ?
C33 P3 C27 C28 -53.6(4) . . . . ?
C33 P3 C27 C32 128.8(4) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C34 C33 C38 C37 -0.8(7) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 0.5(7) . . . . ?
C36 C37 C38 C33 0.2(7) . . . . ?
C38 C33 C34 C35 0.6(7) . . . . ?
C39 P4 C26 Dy1 -124.97(18) . . . . ?
C39 P4 C26 P3 -34.0(3) . . . . ?
C39 P4 C45 C46 -74.9(4) . . . . ?
C39 P4 C45 C50 102.5(4) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C40 C39 C44 C43 1.2(7) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C42 C43 C44 C39 0.6(8) . . . . ?
C44 C39 C40 C41 -2.1(7) . . . . ?
C45 P4 C26 Dy1 120.51(18) . . . . ?
C45 P4 C26 P3 -148.6(3) . . . . ?
C45 P4 C39 C40 60.8(4) . . . . ?
C45 P4 C39 C44 -120.1(4) . . . . ?
C45 C46 C47 C48 2.3(8) . . . . ?
C46 C45 C50 C49 1.1(8) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C50 -1.2(8) . . . . ?
C48 C49 C50 C45 0.8(8) . . . . ?
C50 C45 C46 C47 -2.7(8) . . . . ?
C51 O1 C54 C53 -18.0(5) . . . . ?
C51 C52 C53 C54 -39.3(6) . . . . ?
C52 C53 C54 O1 35.4(5) . . . . ?
C54 O1 C51 C52 -6.6(5) . . . . ?
C55 C56 C57 C58 -179.5(6) . . . . ?
C55 C56 C61 C60 -179.7(6) . . . . ?
C56 C57 C58 C59 -1.7(9) . . . . ?
C57 C56 C61 C60 -0.8(9) . . . . ?
C57 C58 C59 C60 1.0(9) . . . . ?
C58 C59 C60 C61 -0.3(9) . . . . ?
C59 C60 C61 C56 0.1(9) . . . . ?
C61 C56 C57 C58 1.5(8) . . . . ?
C62 C63 C64 C65 179.5(6) . . . . ?
C62 C63 C68 C67 -178.9(6) . . . . ?
C63 C64 C65 C66 -1.6(10) . . . . ?
C64 C63 C68 C67 -0.5(9) . . . . ?
C64 C65 C66 C67 1.5(10) . . . . ?
C65 C66 C67 C68 -0.9(10) . . . . ?
C66 C67 C68 C63 0.4(10) . . . . ?
C68 C63 C64 C65 1.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -17 -8 0.1231 0.0005 -17.0001 -8.0018 0.2492 0.9511 -0.0720
0 17 8 0.1231 -0.0005 17.0001 8.0018 -0.2492 -0.9511 0.0720
-16 -2 -1 0.2511 -15.9988 -1.9997 -1.0017 0.0157 0.0634 1.0050
16 2 1 0.4333 15.9988 1.9997 1.0017 -0.0157 -0.0634 -1.0050
0 -4 30 0.0476 -0.0008 -4.0001 30.0062 -0.9827 0.2213 -0.0038
-1 4 -30 0.1033 -0.9991 4.0001 -30.0063 0.9817 -0.2243 0.0671
-1 7 28 0.0559 -1.0008 7.0000 28.0058 -0.9105 -0.3966 0.1032
0 -7 -28 0.1362 0.0009 -7.0000 -28.0059 0.9095 0.3936 -0.0398

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_1Y
_database_code_depnum_ccdc_archive 'CCDC 2051322'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl1
_manchester_internal_STL_number  2
_manchester_internal_STL_name    YEZ2
_manchester_internal_coll_client MG/STL
_manchester_internal_coll_user   MG
_manchester_internal_coll_date   30/11/2015
_manchester_internal_process_user MG
_manchester_internal_process_date 30/11/2015
_manchester_internal_solution_user MG
_manchester_internal_solution_date 30/11/2015
_manchester_internal_refinement_user MG
_manchester_internal_refinement_date 14/12/2015
_manchester_internal_validation_user MG
_manchester_internal_validation_date 14/12/2015
_manchester_internal_archive_user AW
_manchester_internal_archive_date 18/12/2020

_vrf_PLAT910_1Y                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ... 21 Report
RESPONSE: Missing reflections at low angle are most likely due to blocking
by the beamstop.
;
_audit_creation_date             2015-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H49 O P4 S4 Y'
_chemical_formula_sum            'C54 H49 O P4 S4 Y'
_chemical_formula_weight         1054.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H49Y1P4S4O1
_chemical_oxdiff_usercomment     'astl1 s/n YEZ2 for MG/EZ'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8536(6)
_cell_length_b                   22.5853(10)
_cell_length_c                   21.0093(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.013(6)
_cell_angle_gamma                90
_cell_volume                     5086.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.0320
_cell_measurement_theta_min      3.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 27 0 0.0328
4 2 27 0.0464
14 11 4 0.0199
-13 -16 2 0.0279
-12 -11 19 0.0493
12 11 -19 0.0493
-6 -12 -23 0.0459
8 -26 3 0.0264

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0162 26.9778 0.0202 -0.0075 0.0295 -0.9989
4.0192 2.0184 26.9761 0.9868 0.0646 0.1583
13.9983 11.0197 3.9574 0.5659 -0.8263 0.1807
-12.9909 -16.0135 2.0375 -0.3834 0.9115 0.0057
-11.9812 -11.0056 19.0264 0.2265 0.9772 -0.0467
11.9812 11.0056 -19.0264 -0.2265 -0.9772 0.0467
-6.0108 -12.0160 -22.9713 -0.9816 0.2223 0.0577
8.0178 -25.9767 2.9784 0.1115 -0.0105 0.9806

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  85.00   1.00   25.00    --   18.70  37.00 -90.00   73
  2  ω    -18.00  86.00   1.00   25.00    --   18.70  19.00  30.00  104
  3  ω     51.00  87.00   1.00   25.00    --   18.70-178.00-150.00   36
  4  ω    -83.00 -45.00   1.00   25.00    --  -17.77-178.00  60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0255695000
_diffrn_orient_matrix_UB_12      0.0072966000
_diffrn_orient_matrix_UB_13      0.0322263000
_diffrn_orient_matrix_UB_21      -0.0510633000
_diffrn_orient_matrix_UB_22      -0.0140884000
_diffrn_orient_matrix_UB_23      0.0110549000
_diffrn_orient_matrix_UB_31      0.0334190000
_diffrn_orient_matrix_UB_32      -0.0270987000
_diffrn_orient_matrix_UB_33      0.0029168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5840
_reflns_number_total             8952
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.032
_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)+(0.0220P)²+0.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y1 Y 0.50478(5) 0.58826(2) 0.65618(2) 0.01708(14) Uani 1 1 d . . . . .
S1 S 0.65726(14) 0.62589(5) 0.77042(6) 0.0217(4) Uani 1 1 d . . . . .
S2 S 0.33160(14) 0.49642(5) 0.61546(6) 0.0216(3) Uani 1 1 d . . . . .
S3 S 0.30757(14) 0.66309(6) 0.67350(7) 0.0258(4) Uani 1 1 d . . . . .
S4 S 0.44780(14) 0.61616(5) 0.52179(6) 0.0216(4) Uani 1 1 d . . . . .
P1 P 0.57300(14) 0.55434(6) 0.80361(6) 0.0170(3) Uani 1 1 d . . . . .
P2 P 0.37111(14) 0.47845(5) 0.71129(6) 0.0173(3) Uani 1 1 d . . . . .
P3 P 0.42337(14) 0.72907(6) 0.65934(6) 0.0182(4) Uani 1 1 d . . . . .
P4 P 0.55354(14) 0.68749(6) 0.54667(6) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.6804(3) 0.54608(14) 0.62184(16) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.4909(5) 0.52173(19) 0.7404(2) 0.0167(13) Uani 1 1 d . . . . .
C2 C 0.6915(5) 0.5074(2) 0.8497(2) 0.0185(13) Uani 1 1 d . . . . .
C3 C 0.7620(5) 0.5283(2) 0.9057(2) 0.0241(14) Uani 1 1 d . . . . .
H3 H 0.7498 0.5677 0.9192 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8508(5) 0.4928(3) 0.9429(3) 0.0342(16) Uani 1 1 d . . . . .
H4 H 0.8986 0.5079 0.9812 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8686(6) 0.4353(3) 0.9237(3) 0.0396(17) Uani 1 1 d . . . . .
H5 H 0.9289 0.4107 0.9486 0.048 Uiso 1 1 calc R . . . .
C6 C 0.7980(6) 0.4137(2) 0.8680(3) 0.0349(16) Uani 1 1 d . . . . .
H6 H 0.8098 0.3742 0.8548 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7095(5) 0.4496(2) 0.8310(3) 0.0242(14) Uani 1 1 d . . . . .
H7 H 0.6613 0.4343 0.7929 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4874(5) 0.5777(2) 0.8672(2) 0.0173(13) Uani 1 1 d . . . . .
C9 C 0.4492(5) 0.5352(2) 0.9082(2) 0.0235(14) Uani 1 1 d . . . . .
H9 H 0.4699 0.4948 0.9032 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3816(5) 0.5513(2) 0.9560(2) 0.0241(14) Uani 1 1 d . . . . .
H10 H 0.3571 0.5221 0.9840 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3498(5) 0.6095(2) 0.9632(3) 0.0303(15) Uani 1 1 d . . . . .
H11 H 0.3044 0.6206 0.9965 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3839(6) 0.6518(2) 0.9218(3) 0.0297(15) Uani 1 1 d . . . . .
H12 H 0.3600 0.6919 0.9261 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4530(5) 0.6363(2) 0.8741(2) 0.0228(14) Uani 1 1 d . . . . .
H13 H 0.4767 0.6658 0.8461 0.027 Uiso 1 1 calc R . . . .
C14 C 0.4036(5) 0.3996(2) 0.7249(2) 0.0197(13) Uani 1 1 d . . . . .
C15 C 0.4087(5) 0.3769(2) 0.7864(3) 0.0291(15) Uani 1 1 d . . . . .
H15 H 0.3874 0.4015 0.8197 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4444(6) 0.3185(2) 0.8002(3) 0.0369(17) Uani 1 1 d . . . . .
H16 H 0.4482 0.3036 0.8427 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4739(7) 0.2828(3) 0.7523(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.4965 0.2426 0.7611 0.061 Uiso 1 1 calc R . . . .
C18 C 0.4707(7) 0.3052(2) 0.6912(3) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.4922 0.2805 0.6581 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4362(6) 0.3638(2) 0.6774(3) 0.0395(18) Uani 1 1 d . . . . .
H19 H 0.4352 0.3789 0.6351 0.047 Uiso 1 1 calc R . . . .
C20 C 0.2306(5) 0.4905(2) 0.7466(2) 0.0173(13) Uani 1 1 d . . . . .
C21 C 0.1395(5) 0.4473(2) 0.7469(3) 0.0262(14) Uani 1 1 d . . . . .
H21 H 0.1515 0.4092 0.7297 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0317(5) 0.4592(2) 0.7718(3) 0.0311(15) Uani 1 1 d . . . . .
H22 H -0.0295 0.4291 0.7719 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0123(6) 0.5143(3) 0.7967(3) 0.0322(15) Uani 1 1 d . . . . .
H23 H -0.0617 0.5221 0.8141 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1013(6) 0.5580(2) 0.7959(3) 0.0303(15) Uani 1 1 d . . . . .
H24 H 0.0885 0.5961 0.8127 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2092(5) 0.5461(2) 0.7708(2) 0.0229(14) Uani 1 1 d . . . . .
H25 H 0.2695 0.5765 0.7701 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5535(5) 0.70422(18) 0.6277(2) 0.0147(12) Uani 1 1 d . . . . .
H26 H 0.6348 0.7196 0.6507 0.018 Uiso 1 1 calc R . . . .
C27 C 0.4782(5) 0.7665(2) 0.7354(2) 0.0176(13) Uani 1 1 d . . . . .
C28 C 0.3959(6) 0.7737(2) 0.7786(3) 0.0266(15) Uani 1 1 d . . . . .
H28 H 0.3132 0.7590 0.7681 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4314(7) 0.8019(2) 0.8370(3) 0.0383(18) Uani 1 1 d . . . . .
H29 H 0.3733 0.8066 0.8661 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5512(7) 0.8231(2) 0.8531(3) 0.0363(17) Uani 1 1 d . . . . .
H30 H 0.5756 0.8424 0.8933 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6358(6) 0.8166(2) 0.8111(3) 0.0391(17) Uani 1 1 d . . . . .
H31 H 0.7182 0.8315 0.8224 0.047 Uiso 1 1 calc R . . . .
C32 C 0.6011(6) 0.7879(2) 0.7518(3) 0.0294(15) Uani 1 1 d . . . . .
H32 H 0.6597 0.7830 0.7230 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3322(5) 0.7848(2) 0.6100(2) 0.0189(13) Uani 1 1 d . . . . .
C34 C 0.3639(5) 0.8446(2) 0.6156(3) 0.0291(15) Uani 1 1 d . . . . .
H34 H 0.4357 0.8567 0.6445 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2907(6) 0.8866(2) 0.5789(3) 0.0359(17) Uani 1 1 d . . . . .
H35 H 0.3127 0.9273 0.5827 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1863(6) 0.8693(3) 0.5371(3) 0.0374(17) Uani 1 1 d . . . . .
H36 H 0.1360 0.8981 0.5124 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1549(6) 0.8106(3) 0.5311(3) 0.0413(17) Uani 1 1 d . . . . .
H37 H 0.0834 0.7987 0.5018 0.050 Uiso 1 1 calc R . . . .
C38 C 0.2271(6) 0.7687(2) 0.5676(3) 0.0321(16) Uani 1 1 d . . . . .
H38 H 0.2041 0.7282 0.5635 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5022(5) 0.7455(2) 0.4881(2) 0.0185(13) Uani 1 1 d . . . . .
C40 C 0.3860(5) 0.7442(2) 0.4509(3) 0.0301(15) Uani 1 1 d . . . . .
H40 H 0.3312 0.7122 0.4557 0.036 Uiso 1 1 calc R . . . .
C41 C 0.3474(6) 0.7882(2) 0.4067(3) 0.0317(15) Uani 1 1 d . . . . .
H41 H 0.2659 0.7870 0.3823 0.038 Uiso 1 1 calc R . . . .
C42 C 0.4262(6) 0.8336(2) 0.3981(2) 0.0274(15) Uani 1 1 d . . . . .
H42 H 0.4007 0.8632 0.3667 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5434(6) 0.8366(2) 0.4352(3) 0.0368(17) Uani 1 1 d . . . . .
H43 H 0.5978 0.8686 0.4299 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5809(6) 0.7925(2) 0.4802(3) 0.0315(16) Uani 1 1 d . . . . .
H44 H 0.6611 0.7945 0.5058 0.038 Uiso 1 1 calc R . . . .
C45 C 0.7172(5) 0.6747(2) 0.5404(2) 0.0190(13) Uani 1 1 d . . . . .
C46 C 0.8155(6) 0.7015(3) 0.5793(3) 0.0394(17) Uani 1 1 d . . . . .
H46 H 0.7985 0.7295 0.6106 0.047 Uiso 1 1 calc R . . . .
C47 C 0.9365(6) 0.6889(3) 0.5742(3) 0.050(2) Uani 1 1 d . . . . .
H47 H 1.0021 0.7072 0.6027 0.059 Uiso 1 1 calc R . . . .
C48 C 0.9643(6) 0.6496(2) 0.5275(3) 0.0379(17) Uani 1 1 d . . . . .
H48 H 1.0484 0.6407 0.5236 0.046 Uiso 1 1 calc R . . . .
C49 C 0.8670(6) 0.6237(2) 0.4872(3) 0.0332(16) Uani 1 1 d . . . . .
H49 H 0.8839 0.5973 0.4545 0.040 Uiso 1 1 calc R . . . .
C50 C 0.7454(5) 0.6357(2) 0.4938(2) 0.0233(14) Uani 1 1 d . . . . .
H50 H 0.6795 0.6170 0.4659 0.028 Uiso 1 1 calc R . . . .
C51 C 0.8084(6) 0.5446(3) 0.6551(3) 0.059(2) Uani 1 1 d . . . . .
H51A H 0.8115 0.5288 0.6992 0.071 Uiso 1 1 calc R . . . .
H51B H 0.8444 0.5850 0.6580 0.071 Uiso 1 1 calc R . . . .
C52 C 0.8792(6) 0.5055(3) 0.6167(3) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.9248 0.5293 0.5884 0.063 Uiso 1 1 calc R . . . .
H52B H 0.9400 0.4810 0.6455 0.063 Uiso 1 1 calc R . . . .
C53 C 0.7865(7) 0.4687(3) 0.5790(4) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.7815 0.4299 0.6005 0.099 Uiso 1 1 calc R . . . .
H53B H 0.8091 0.4617 0.5358 0.099 Uiso 1 1 calc R . . . .
C54 C 0.6647(6) 0.4996(2) 0.5731(3) 0.0376(17) Uani 1 1 d . . . . .
H54A H 0.6422 0.5168 0.5295 0.045 Uiso 1 1 calc R . . . .
H54B H 0.5982 0.4717 0.5808 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 S1 2.8245(14) . ?
Y1 S2 2.8396(14) . ?
Y1 S3 2.7955(15) . ?
Y1 S4 2.8643(14) . ?
Y1 O1 2.344(4) . ?
Y1 C1 2.344(5) . ?
Y1 C26 2.756(4) . ?
S1 P1 2.0330(18) . ?
S2 P2 2.0327(18) . ?
S3 P3 2.0014(19) . ?
S4 P4 1.9995(18) . ?
P1 C1 1.652(5) . ?
P1 C2 1.824(5) . ?
P1 C8 1.822(5) . ?
P2 C1 1.665(5) . ?
P2 C14 1.829(5) . ?
P2 C20 1.817(5) . ?
P3 C26 1.745(5) . ?
P3 C27 1.822(5) . ?
P3 C33 1.822(5) . ?
P4 C26 1.744(5) . ?
P4 C39 1.824(5) . ?
P4 C45 1.825(5) . ?
O1 C51 1.453(7) . ?
O1 C54 1.458(6) . ?
C2 C3 1.384(7) . ?
C2 C7 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C8 C13 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 C19 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(7) . ?
C20 C25 1.388(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C27 C28 1.380(7) . ?
C27 C32 1.411(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 C38 1.381(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(7) . ?
C39 C44 1.388(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(7) . ?
C45 C50 1.386(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(7) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.489(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.443(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.483(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
S1 Y1 S2 138.41(4) . . ?
S1 Y1 S4 141.15(4) . . ?
S2 Y1 S4 80.40(4) . . ?
S3 Y1 S1 93.79(4) . . ?
S3 Y1 S2 89.81(4) . . ?
S3 Y1 S4 86.78(4) . . ?
O1 Y1 S1 89.27(9) . . ?
O1 Y1 S2 98.18(9) . . ?
O1 Y1 S3 164.18(9) . . ?
O1 Y1 S4 81.17(9) . . ?
O1 Y1 C1 97.08(14) . . ?
O1 Y1 C26 97.27(13) . . ?
C1 Y1 S1 69.50(12) . . ?
C1 Y1 S2 68.98(12) . . ?
C1 Y1 S3 98.53(12) . . ?
C1 Y1 S4 148.82(12) . . ?
C1 Y1 C26 144.12(15) . . ?
C26 Y1 S1 77.98(10) . . ?
C26 Y1 S2 140.28(11) . . ?
C26 Y1 S3 68.32(11) . . ?
C26 Y1 S4 66.18(10) . . ?
P1 S1 Y1 79.46(6) . . ?
P2 S2 Y1 79.66(6) . . ?
P3 S3 Y1 85.37(7) . . ?
P4 S4 Y1 83.86(6) . . ?
C1 P1 S1 107.06(18) . . ?
C1 P1 C2 114.4(2) . . ?
C1 P1 C8 116.5(3) . . ?
C2 P1 S1 109.06(18) . . ?
C8 P1 S1 109.26(16) . . ?
C8 P1 C2 100.2(2) . . ?
C1 P2 S2 106.14(18) . . ?
C1 P2 C14 113.2(2) . . ?
C1 P2 C20 114.8(2) . . ?
C14 P2 S2 110.78(18) . . ?
C20 P2 S2 108.29(17) . . ?
C20 P2 C14 103.6(2) . . ?
C26 P3 S3 112.44(16) . . ?
C26 P3 C27 108.1(3) . . ?
C26 P3 C33 113.9(2) . . ?
C27 P3 S3 109.95(18) . . ?
C33 P3 S3 107.54(19) . . ?
C33 P3 C27 104.6(2) . . ?
C26 P4 S4 109.99(17) . . ?
C26 P4 C39 117.2(2) . . ?
C26 P4 C45 104.7(2) . . ?
C39 P4 S4 107.45(18) . . ?
C39 P4 C45 105.3(2) . . ?
C45 P4 S4 112.25(17) . . ?
C51 O1 Y1 128.6(3) . . ?
C51 O1 C54 108.6(4) . . ?
C54 O1 Y1 119.9(3) . . ?
P1 C1 Y1 103.3(2) . . ?
P1 C1 P2 148.1(3) . . ?
P2 C1 Y1 103.8(2) . . ?
C3 C2 P1 120.2(4) . . ?
C3 C2 C7 118.6(5) . . ?
C7 C2 P1 121.1(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 P1 119.2(4) . . ?
C13 C8 P1 121.9(4) . . ?
C13 C8 C9 118.8(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 119.1(4) . . ?
C19 C14 P2 121.7(4) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.9(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 122.7(4) . . ?
C25 C20 P2 119.0(4) . . ?
C25 C20 C21 118.2(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
Y1 C26 H26 114.2 . . ?
P3 C26 Y1 91.65(19) . . ?
P3 C26 H26 114.2 . . ?
P4 C26 Y1 92.03(17) . . ?
P4 C26 P3 124.4(3) . . ?
P4 C26 H26 114.2 . . ?
C28 C27 P3 118.4(4) . . ?
C28 C27 C32 118.9(5) . . ?
C32 C27 P3 122.7(4) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P3 121.1(4) . . ?
C38 C33 P3 120.3(4) . . ?
C38 C33 C34 118.6(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 121.1(5) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 P4 121.6(4) . . ?
C40 C39 C44 118.4(5) . . ?
C44 C39 P4 120.1(4) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(6) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 120.6(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P4 124.0(4) . . ?
C46 C45 C50 117.6(5) . . ?
C50 C45 P4 118.4(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(6) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
O1 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
O1 C51 C52 106.8(5) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C51 C52 H52A 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C53 C52 C51 105.3(6) . . ?
C53 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 C54 108.1(5) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O1 C54 C53 106.0(5) . . ?
O1 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C51 C52 172.3(4) . . . . ?
Y1 O1 C54 C53 -160.5(4) . . . . ?
S1 P1 C1 Y1 -7.8(2) . . . . ?
S1 P1 C1 P2 -155.3(5) . . . . ?
S1 P1 C2 C3 63.7(4) . . . . ?
S1 P1 C2 C7 -119.0(4) . . . . ?
S1 P1 C8 C9 -163.7(4) . . . . ?
S1 P1 C8 C13 19.9(5) . . . . ?
S2 P2 C1 Y1 11.8(2) . . . . ?
S2 P2 C1 P1 159.3(5) . . . . ?
S2 P2 C14 C15 -167.6(4) . . . . ?
S2 P2 C14 C19 19.4(6) . . . . ?
S2 P2 C20 C21 85.4(4) . . . . ?
S2 P2 C20 C25 -90.6(4) . . . . ?
S3 P3 C26 Y1 -13.86(18) . . . . ?
S3 P3 C26 P4 79.7(3) . . . . ?
S3 P3 C27 C28 -37.2(4) . . . . ?
S3 P3 C27 C32 142.4(4) . . . . ?
S3 P3 C33 C34 149.8(4) . . . . ?
S3 P3 C33 C38 -28.0(5) . . . . ?
S4 P4 C26 Y1 26.19(19) . . . . ?
S4 P4 C26 P3 -67.2(3) . . . . ?
S4 P4 C39 C40 20.7(5) . . . . ?
S4 P4 C39 C44 -159.5(4) . . . . ?
S4 P4 C45 C46 -148.9(4) . . . . ?
S4 P4 C45 C50 31.3(4) . . . . ?
P1 C2 C3 C4 178.1(4) . . . . ?
P1 C2 C7 C6 -178.0(4) . . . . ?
P1 C8 C9 C10 -178.5(4) . . . . ?
P1 C8 C13 C12 177.7(4) . . . . ?
P2 C14 C15 C16 -174.0(4) . . . . ?
P2 C14 C19 C18 174.5(5) . . . . ?
P2 C20 C21 C22 -177.3(4) . . . . ?
P2 C20 C25 C24 177.6(4) . . . . ?
P3 C27 C28 C29 -179.7(4) . . . . ?
P3 C27 C32 C31 179.6(4) . . . . ?
P3 C33 C34 C35 -178.0(4) . . . . ?
P3 C33 C38 C37 178.2(4) . . . . ?
P4 C39 C40 C41 179.8(4) . . . . ?
P4 C39 C44 C43 179.3(4) . . . . ?
P4 C45 C46 C47 177.7(5) . . . . ?
P4 C45 C50 C49 -179.2(4) . . . . ?
O1 C51 C52 C53 -21.5(8) . . . . ?
C1 P1 C2 C3 -176.5(4) . . . . ?
C1 P1 C2 C7 0.9(5) . . . . ?
C1 P1 C8 C9 74.9(5) . . . . ?
C1 P1 C8 C13 -101.6(5) . . . . ?
C1 P2 C14 C15 73.3(5) . . . . ?
C1 P2 C14 C19 -99.6(5) . . . . ?
C1 P2 C20 C21 -156.3(4) . . . . ?
C1 P2 C20 C25 27.8(5) . . . . ?
C2 P1 C1 Y1 -128.8(2) . . . . ?
C2 P1 C1 P2 83.7(6) . . . . ?
C2 P1 C8 C9 -49.2(5) . . . . ?
C2 P1 C8 C13 134.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C7 C2 C3 C4 0.7(8) . . . . ?
C8 P1 C1 Y1 114.8(2) . . . . ?
C8 P1 C1 P2 -32.7(7) . . . . ?
C8 P1 C2 C3 -51.0(5) . . . . ?
C8 P1 C2 C7 126.3(4) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C11 C12 C13 C8 0.6(9) . . . . ?
C13 C8 C9 C10 -1.9(8) . . . . ?
C14 P2 C1 Y1 133.5(2) . . . . ?
C14 P2 C1 P1 -79.0(6) . . . . ?
C14 P2 C20 C21 -32.3(5) . . . . ?
C14 P2 C20 C25 151.7(4) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C14 C19 C18 1.5(10) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C17 C18 C19 C14 -0.7(11) . . . . ?
C19 C14 C15 C16 -0.9(9) . . . . ?
C20 P2 C1 Y1 -107.8(2) . . . . ?
C20 P2 C1 P1 39.7(7) . . . . ?
C20 P2 C14 C15 -51.7(5) . . . . ?
C20 P2 C14 C19 135.4(5) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C20 C25 C24 1.5(7) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C20 -0.6(8) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C26 P3 C27 C28 -160.3(4) . . . . ?
C26 P3 C27 C32 19.4(5) . . . . ?
C26 P3 C33 C34 -84.8(5) . . . . ?
C26 P3 C33 C38 97.3(5) . . . . ?
C26 P4 C39 C40 -103.7(5) . . . . ?
C26 P4 C39 C44 76.2(5) . . . . ?
C26 P4 C45 C46 -29.6(5) . . . . ?
C26 P4 C45 C50 150.6(4) . . . . ?
C27 P3 C26 Y1 107.68(19) . . . . ?
C27 P3 C26 P4 -158.7(3) . . . . ?
C27 P3 C33 C34 33.0(5) . . . . ?
C27 P3 C33 C38 -144.9(4) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C27 C32 C31 -0.8(7) . . . . ?
C28 C29 C30 C31 0.2(9) . . . . ?
C29 C30 C31 C32 -0.3(9) . . . . ?
C30 C31 C32 C27 0.7(8) . . . . ?
C32 C27 C28 C29 0.6(7) . . . . ?
C33 P3 C26 Y1 -136.6(2) . . . . ?
C33 P3 C26 P4 -43.0(4) . . . . ?
C33 P3 C27 C28 78.0(4) . . . . ?
C33 P3 C27 C32 -102.4(4) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C33 C38 C37 0.3(9) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C35 C36 C37 C38 0.8(9) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C38 C33 C34 C35 -0.1(8) . . . . ?
C39 P4 C26 Y1 149.2(2) . . . . ?
C39 P4 C26 P3 55.9(4) . . . . ?
C39 P4 C45 C46 94.6(5) . . . . ?
C39 P4 C45 C50 -85.3(4) . . . . ?
C39 C40 C41 C42 1.6(9) . . . . ?
C40 C39 C44 C43 -0.8(8) . . . . ?
C40 C41 C42 C43 -2.2(9) . . . . ?
C41 C42 C43 C44 1.3(9) . . . . ?
C42 C43 C44 C39 0.3(9) . . . . ?
C44 C39 C40 C41 -0.1(8) . . . . ?
C45 P4 C26 Y1 -94.6(2) . . . . ?
C45 P4 C26 P3 172.0(3) . . . . ?
C45 P4 C39 C40 140.5(5) . . . . ?
C45 P4 C39 C44 -39.7(5) . . . . ?
C45 C46 C47 C48 2.1(10) . . . . ?
C46 C45 C50 C49 0.9(8) . . . . ?
C46 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C48 C49 C50 C45 0.9(9) . . . . ?
C50 C45 C46 C47 -2.4(9) . . . . ?
C51 O1 C54 C53 1.6(7) . . . . ?
C51 C52 C53 C54 22.7(9) . . . . ?
C52 C53 C54 O1 -15.4(8) . . . . ?
C54 O1 C51 C52 12.3(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.106
_oxdiff_exptl_absorpt_empirical_full_min 0.813
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2Dy
_database_code_depnum_ccdc_archive 'CCDC 2051323'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   xstl7
_manchester_internal_STL_name    DYLTH1
_manchester_internal_STL_number  403
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   26/05/2017
_manchester_internal_process_date 07/05/2017
_manchester_internal_process_user LTH
_manchester_internal_solution_date 07/05/2017
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 27/06/2018
_manchester_internal_refinement_user LTH
_manchester_internal_validation_date 27/06/2018
_manchester_internal_validation_user LTH
_manchester_internal_archive_date 27/06/2018
_manchester_internal_archive_user AW
_refine_special_details          
'Enhanced rigid bond restraints were applied to P5 c51 P6 to aid refinement'
_vrf_PLAT220_2Dy                 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        9.0 Ratio 
RESPONSE: Atom assignments are correct and unambiguous
The range is Ueq is a genuine reflection of 
the data obtained.
;
_vrf_PLAT971_2Dy                 
;
PROBLEM: Check Calcd Residual Density 1.03A From Dy1 6.37 eA-3
RESPONSE: Residual density is close to dysprosium and is present
despite applying the correct absorption correction. It is 
of no chemical significance.
;
_vrf_PLAT972_2Dy                 
;
PROBLEM: Check Calcd Residual Density 0.94A From Dy2 -3.23 eA-3
RESPONSE: Residual density is close to dysprosium and is present
despite applying the correct absorption correction. It is 
of no chemical significance.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Dy P4 S4, C66 H80 Dy K2 O8 P4 S4'
_chemical_formula_sum            'C116 H120 Dy2 K2 O8 P8 S8'
_chemical_formula_weight         2549.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         Dy2S8P8K2C100H100O8
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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 '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                   13.5210(2)
_cell_length_b                   20.9074(3)
_cell_length_c                   22.2017(3)
_cell_angle_alpha                71.6450(10)
_cell_angle_beta                 79.4080(10)
_cell_angle_gamma                84.3730(10)
_cell_volume                     5849.94(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45773
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.6470
_cell_measurement_theta_min      2.1260
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66763
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.29  83.70   1.00   10.00    --  -75.00  73.87-115.79  188
  2  ω     80.71 268.71   1.00   20.00    --  110.00  73.87  74.21  188
  3  φ   -200.44 152.84   1.00   20.00 118.36 105.50  73.87    --   353
  4  ω     83.21 269.21   1.00   20.00    --  113.00  73.87-165.79  186
  5  φ    -93.60 151.59   1.00   10.00 145.57  20.50  73.87    --   245
  6  φ    -25.79 334.49   1.00   20.00 174.21 113.00  73.87    --   360
  7  φ    134.21 332.40   1.00   10.00  63.23 -60.00  73.87    --   198
  8  ω    -83.98  -4.99   1.00   10.00    --  -55.00  73.87 -10.79   79
  9  ω     82.21 269.21   1.00   20.00    --  112.00  73.87 124.21  187
 10  ω    256.66 327.66   1.00   10.00    --  -75.00  73.87 124.21   71
 11  φ    -25.79 334.43   1.00   20.00-140.79 110.00  73.87    --   360
 12  φ    -25.79 170.33   1.00   10.00  37.12 -45.00  73.87    --   196
 13  ω     60.80 148.80   1.00   10.00    --   35.50  73.87  11.71   88
 14  φ    -25.79  63.27   1.00   10.00  12.05  25.00  73.87    --    89
 15  φ    -62.49  37.59   1.00   10.00  66.87  25.50  73.87    --   100
 16  ω     54.21 153.21   1.00   10.00    --   23.00  73.87 176.71   99
 17  φ    -15.30  92.77   1.00   10.00-151.64  75.00  73.87    --   108
 18  ω     -7.01 120.99   1.00   10.00    --   20.50  73.87 111.71  128
 19  ω    -65.29 112.71   1.00   10.00    --  -45.00  73.87-110.79  178
 20  φ    -45.29  77.58   1.00   10.00 113.73 -42.00  73.87    --   123
 21  ω    -79.23  57.77   1.00   10.00    --  -50.00  73.87 -85.79  137
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1136196000
_diffrn_orient_matrix_UB_12      -0.0186962000
_diffrn_orient_matrix_UB_13      -0.0098785000
_diffrn_orient_matrix_UB_21      0.0230506000
_diffrn_orient_matrix_UB_22      0.0754219000
_diffrn_orient_matrix_UB_23      -0.0251248000
_diffrn_orient_matrix_UB_31      0.0044902000
_diffrn_orient_matrix_UB_32      -0.0005346000
_diffrn_orient_matrix_UB_33      0.0689924000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17211
_reflns_number_total             20731
_reflns_odcompleteness_completeness 96.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         6.105
_refine_diff_density_min         -3.214
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         20731
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.065
_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)+(0.1596P)²+34.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2482
_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
2. Uiso/Uaniso restraints and constraints
P5 \\sim C51 \\sim P6 \\sim Dy2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 P5, C51, P6, C51, C106, C107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C102(H10D,H10E), C103(H10F,H10G), C106(H10N,H10O), C107(H10P,H10Q), C110(H11A,
 H11B), C111(H11C,H11D), C114(H11K,H11L), C115(H11M,H11N)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79),
  C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96), C97(H97),
  C98(H98), C99(H99), C100(H100)
4.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C104(H10H,H10I,H10J), C105(H10K,H10L,H10M), C108(H10R,
 H10S,H10T), C109(H10U,H10V,H10W), C112(H11E,H11F,H11G), C113(H11H,H11I,H11J),
 C116(H11O,H11P,H11Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49244(3) 0.75415(2) 0.02589(2) 0.01958(14) Uani 1 1 d . . . . .
S1 S 0.52061(15) 0.74067(10) -0.09669(10) 0.0242(4) Uani 1 1 d . . . . .
S2 S 0.59548(15) 0.71050(11) 0.12956(9) 0.0265(4) Uani 1 1 d . . . . .
S3 S 0.47216(14) 0.89407(9) -0.01702(10) 0.0225(4) Uani 1 1 d . . . . .
S4 S 0.36994(15) 0.64260(9) 0.06741(11) 0.0274(4) Uani 1 1 d . . . . .
P1 P 0.66449(14) 0.72614(9) -0.07869(9) 0.0168(4) Uani 1 1 d . . . . .
P2 P 0.71332(14) 0.71751(9) 0.05597(9) 0.0179(4) Uani 1 1 d . . . . .
P3 P 0.32529(14) 0.87111(9) 0.01425(9) 0.0170(4) Uani 1 1 d . . . . .
P4 P 0.26396(15) 0.71896(9) 0.06169(9) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.6721(5) 0.7469(4) -0.0134(4) 0.0195(15) Uani 1 1 d . . . . .
C2 C 0.7434(6) 0.7748(3) -0.1521(4) 0.0178(15) Uani 1 1 d . . . . .
C3 C 0.7210(7) 0.7801(4) -0.2122(4) 0.0301(19) Uani 1 1 d . . . . .
H3 H 0.665387 0.757678 -0.215616 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7803(8) 0.8182(5) -0.2672(4) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.764568 0.822535 -0.308348 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8624(7) 0.8501(4) -0.2626(4) 0.0303(19) Uani 1 1 d . . . . .
H5 H 0.903491 0.875545 -0.300424 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8844(7) 0.8451(4) -0.2033(4) 0.0286(18) Uani 1 1 d . . . . .
H6 H 0.940681 0.867113 -0.200249 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8251(6) 0.8079(4) -0.1478(4) 0.0250(17) Uani 1 1 d . . . . .
H7 H 0.840155 0.805067 -0.106903 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7074(6) 0.6383(4) -0.0740(4) 0.0222(16) Uani 1 1 d . . . . .
C9 C 0.7987(7) 0.6207(4) -0.1018(5) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.843637 0.654958 -0.126824 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8285(9) 0.5540(5) -0.0947(5) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.893493 0.542871 -0.114519 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7642(8) 0.5034(4) -0.0589(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.784231 0.457404 -0.053987 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6688(7) 0.5209(4) -0.0300(4) 0.0311(19) Uani 1 1 d . . . . .
H12 H 0.623477 0.486689 -0.005482 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6409(7) 0.5870(4) -0.0370(4) 0.0279(18) Uani 1 1 d . . . . .
H13 H 0.576397 0.598583 -0.016957 0.033 Uiso 1 1 calc R . . . .
C14 C 0.8000(6) 0.7752(4) 0.0639(4) 0.0205(16) Uani 1 1 d . . . . .
C15 C 0.8045(7) 0.8401(4) 0.0224(5) 0.0293(19) Uani 1 1 d . . . . .
H15 H 0.765074 0.853407 -0.011134 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8656(8) 0.8863(5) 0.0289(5) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.867331 0.930989 0.000350 0.045 Uiso 1 1 calc R . . . .
C17 C 0.9245(7) 0.8667(5) 0.0777(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.966847 0.897930 0.082372 0.042 Uiso 1 1 calc R . . . .
C18 C 0.9209(7) 0.8019(5) 0.1190(5) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.961485 0.788489 0.151953 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8593(7) 0.7562(5) 0.1134(4) 0.0312(19) Uani 1 1 d . . . . .
H19 H 0.856615 0.711823 0.142712 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7837(5) 0.6368(4) 0.0706(4) 0.0187(15) Uani 1 1 d . . . . .
C21 C 0.8827(8) 0.6331(5) 0.0405(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.914728 0.673399 0.014641 0.041 Uiso 1 1 calc R . . . .
C22 C 0.9360(8) 0.5714(5) 0.0477(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 1.004164 0.569794 0.027628 0.049 Uiso 1 1 calc R . . . .
C23 C 0.8888(9) 0.5121(5) 0.0843(5) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.924406 0.469812 0.088992 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7906(8) 0.5149(5) 0.1138(5) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.757916 0.474491 0.138496 0.049 Uiso 1 1 calc R . . . .
C25 C 0.7390(8) 0.5767(4) 0.1075(5) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.671573 0.578067 0.128884 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3197(6) 0.7901(4) 0.0529(4) 0.0235(17) Uani 1 1 d . . . . .
C27 C 0.2685(6) 0.9244(4) 0.0648(4) 0.0217(16) Uani 1 1 d . . . . .
C28 C 0.3126(7) 0.9837(4) 0.0612(4) 0.0280(18) Uani 1 1 d . . . . .
H28 H 0.372089 0.998494 0.031461 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2670(8) 1.0206(4) 0.1023(5) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.296459 1.060541 0.100983 0.044 Uiso 1 1 calc R . . . .
C30 C 0.1792(8) 0.9997(5) 0.1449(5) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.148553 1.025542 0.172208 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1362(8) 0.9410(5) 0.1478(5) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.076285 0.926460 0.177144 0.049 Uiso 1 1 calc R . . . .
C32 C 0.1812(7) 0.9036(5) 0.1076(4) 0.0312(19) Uani 1 1 d . . . . .
H32 H 0.151757 0.863447 0.109414 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2595(6) 0.8984(4) -0.0549(4) 0.0209(16) Uani 1 1 d . . . . .
C34 C 0.1684(7) 0.9375(4) -0.0560(4) 0.0259(17) Uani 1 1 d . . . . .
H34 H 0.141918 0.954270 -0.020959 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1171(8) 0.9517(4) -0.1074(5) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.056051 0.978442 -0.107575 0.041 Uiso 1 1 calc R . . . .
C36 C 0.1542(8) 0.9274(5) -0.1580(5) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.119232 0.937764 -0.193562 0.042 Uiso 1 1 calc R . . . .
C37 C 0.2426(8) 0.8877(5) -0.1575(5) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.266782 0.869842 -0.192103 0.044 Uiso 1 1 calc R . . . .
C38 C 0.2961(7) 0.8738(4) -0.1069(4) 0.0281(18) Uani 1 1 d . . . . .
H38 H 0.357560 0.847632 -0.107553 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1699(6) 0.6928(4) 0.1342(4) 0.0229(16) Uani 1 1 d . . . . .
C40 C 0.1697(7) 0.7198(5) 0.1840(4) 0.032(2) Uani 1 1 d . . . . .
H40 H 0.218968 0.750712 0.180410 0.039 Uiso 1 1 calc R . . . .
C41 C 0.0969(7) 0.7014(6) 0.2393(4) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.096094 0.720725 0.272880 0.049 Uiso 1 1 calc R . . . .
C42 C 0.0267(8) 0.6557(6) 0.2454(5) 0.046(3) Uani 1 1 d . . . . .
H42 H -0.022898 0.643599 0.282945 0.056 Uiso 1 1 calc R . . . .
C43 C 0.0281(7) 0.6269(5) 0.1964(5) 0.038(2) Uani 1 1 d . . . . .
H43 H -0.018819 0.593922 0.201450 0.045 Uiso 1 1 calc R . . . .
C44 C 0.0976(7) 0.6461(4) 0.1407(5) 0.0306(19) Uani 1 1 d . . . . .
H44 H 0.096454 0.627796 0.106781 0.037 Uiso 1 1 calc R . . . .
C45 C 0.1919(6) 0.7217(4) -0.0009(4) 0.0196(15) Uani 1 1 d . . . . .
C46 C 0.1084(6) 0.7666(4) -0.0100(4) 0.0279(18) Uani 1 1 d . . . . .
H46 H 0.089139 0.793949 0.017513 0.034 Uiso 1 1 calc R . . . .
C47 C 0.0529(7) 0.7720(5) -0.0583(4) 0.0302(19) Uani 1 1 d . . . . .
H47 H -0.002463 0.803762 -0.064384 0.036 Uiso 1 1 calc R . . . .
C48 C 0.0790(8) 0.7307(5) -0.0978(5) 0.037(2) Uani 1 1 d . . . . .
H48 H 0.041075 0.733292 -0.130556 0.044 Uiso 1 1 calc R . . . .
C49 C 0.1613(8) 0.6858(5) -0.0884(5) 0.039(2) Uani 1 1 d . . . . .
H49 H 0.178632 0.657132 -0.114866 0.046 Uiso 1 1 calc R . . . .
C50 C 0.2191(7) 0.6813(4) -0.0414(4) 0.0301(19) Uani 1 1 d . . . . .
H50 H 0.276497 0.651117 -0.036928 0.036 Uiso 1 1 calc R . . . .
Dy2 Dy 0.55184(3) 0.25115(2) 0.47492(2) 0.02047(14) Uani 1 1 d . U . . .
K1 K 0.5602(2) 0.42618(10) 0.29313(10) 0.0484(6) Uani 1 1 d . . . . .
K2 K 0.48765(16) 0.10423(9) 0.67816(9) 0.0331(4) Uani 1 1 d . . . . .
S5 S 0.64130(15) 0.37524(9) 0.42716(9) 0.0219(4) Uani 1 1 d . . . . .
S6 S 0.60064(16) 0.11306(10) 0.51998(10) 0.0270(4) Uani 1 1 d . . . . .
S7 S 0.47877(16) 0.26219(11) 0.36332(9) 0.0272(4) Uani 1 1 d . . . . .
S8 S 0.49220(15) 0.26790(10) 0.59601(9) 0.0241(4) Uani 1 1 d . . . . .
P5 P 0.76563(15) 0.31182(9) 0.43614(9) 0.0171(4) Uani 1 1 d . U . . .
P6 P 0.74112(15) 0.15087(9) 0.49198(9) 0.0189(4) Uani 1 1 d . U . . .
P7 P 0.34690(16) 0.27421(10) 0.42175(9) 0.0207(4) Uani 1 1 d . . . . .
P8 P 0.35617(15) 0.27908(9) 0.56495(9) 0.0185(4) Uani 1 1 d . . . . .
O1 O 0.6704(5) 0.3444(3) 0.2181(3) 0.0357(15) Uani 1 1 d . . . . .
O2 O 0.5211(7) 0.4393(4) 0.1798(3) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.4296(9) 0.5344(5) 0.3072(6) 0.082(3) Uani 1 1 d . . . . .
O4 O 0.6392(8) 0.5492(4) 0.2848(4) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.4137(5) 0.0008(3) 0.6451(3) 0.0390(15) Uani 1 1 d . . . . .
O6 O 0.5638(6) -0.0238(3) 0.7234(3) 0.0406(16) Uani 1 1 d . . . . .
O7 O 0.4267(5) 0.0976(3) 0.8035(3) 0.0315(14) Uani 1 1 d . . . . .
O8 O 0.6124(5) 0.1511(3) 0.7414(3) 0.0343(14) Uani 1 1 d . . . . .
C51 C 0.7326(6) 0.2331(4) 0.4591(4) 0.0201(15) Uani 1 1 d . U . . .
C52 C 0.8518(6) 0.3361(4) 0.3611(4) 0.0236(17) Uani 1 1 d . . . . .
C53 C 0.8588(9) 0.4034(5) 0.3216(5) 0.044(3) Uani 1 1 d . . . . .
H53 H 0.816668 0.437931 0.333628 0.053 Uiso 1 1 calc R . . . .
C54 C 0.9268(11) 0.4188(6) 0.2657(6) 0.070(4) Uani 1 1 d . . . . .
H54 H 0.930739 0.464279 0.238989 0.084 Uiso 1 1 calc R . . . .
C55 C 0.9903(11) 0.3695(7) 0.2470(6) 0.070(4) Uani 1 1 d . . . . .
H55 H 1.036672 0.381269 0.207969 0.084 Uiso 1 1 calc R . . . .
C56 C 0.9854(8) 0.3034(5) 0.2857(5) 0.048(3) Uani 1 1 d . . . . .
H56 H 1.029307 0.269455 0.273826 0.057 Uiso 1 1 calc R . . . .
C57 C 0.9156(7) 0.2866(4) 0.3422(4) 0.0294(19) Uani 1 1 d . . . . .
H57 H 0.911221 0.240927 0.368311 0.035 Uiso 1 1 calc R . . . .
C58 C 0.8300(6) 0.3318(4) 0.4927(4) 0.0221(16) Uani 1 1 d . . . . .
C59 C 0.7768(7) 0.3330(4) 0.5516(4) 0.0285(18) Uani 1 1 d . . . . .
H59 H 0.706539 0.325963 0.561039 0.034 Uiso 1 1 calc R . . . .
C60 C 0.8242(8) 0.3443(5) 0.5968(5) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.786598 0.344051 0.637504 0.047 Uiso 1 1 calc R . . . .
C61 C 0.9259(8) 0.3562(6) 0.5837(5) 0.049(3) Uani 1 1 d . . . . .
H61 H 0.958072 0.364686 0.614917 0.059 Uiso 1 1 calc R . . . .
C62 C 0.9799(8) 0.3555(6) 0.5252(5) 0.047(3) Uani 1 1 d . . . . .
H62 H 1.049935 0.363304 0.515921 0.057 Uiso 1 1 calc R . . . .
C63 C 0.9327(6) 0.3433(5) 0.4794(4) 0.0302(19) Uani 1 1 d . . . . .
H63 H 0.970592 0.342808 0.439004 0.036 Uiso 1 1 calc R . . . .
C64 C 0.8105(6) 0.1097(4) 0.4344(4) 0.0203(16) Uani 1 1 d . . . . .
C65 C 0.7864(8) 0.1307(5) 0.3728(4) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.735814 0.165259 0.362152 0.046 Uiso 1 1 calc R . . . .
C66 C 0.8350(9) 0.1019(5) 0.3268(5) 0.044(3) Uani 1 1 d . . . . .
H66 H 0.818013 0.117080 0.284812 0.053 Uiso 1 1 calc R . . . .
C67 C 0.9077(7) 0.0515(5) 0.3413(4) 0.0301(19) Uani 1 1 d . . . . .
H67 H 0.941146 0.031975 0.309396 0.036 Uiso 1 1 calc R . . . .
C68 C 0.9322(7) 0.0293(4) 0.4025(4) 0.0290(18) Uani 1 1 d . . . . .
H68 H 0.981851 -0.005991 0.413029 0.035 Uiso 1 1 calc R . . . .
C69 C 0.8832(6) 0.0592(4) 0.4488(4) 0.0256(17) Uani 1 1 d . . . . .
H69 H 0.900553 0.044260 0.490752 0.031 Uiso 1 1 calc R . . . .
C70 C 0.8073(7) 0.1224(4) 0.5612(4) 0.0244(17) Uani 1 1 d . . . . .
C71 C 0.8844(7) 0.1595(4) 0.5629(4) 0.031(2) Uani 1 1 d . . . . .
H71 H 0.904523 0.197477 0.527095 0.037 Uiso 1 1 calc R . . . .
C72 C 0.9338(7) 0.1429(5) 0.6158(5) 0.033(2) Uani 1 1 d . . . . .
H72 H 0.987182 0.168977 0.616263 0.040 Uiso 1 1 calc R . . . .
C73 C 0.9037(8) 0.0876(5) 0.6675(5) 0.040(2) Uani 1 1 d . . . . .
H73 H 0.936632 0.075917 0.704091 0.048 Uiso 1 1 calc R . . . .
C74 C 0.8274(8) 0.0492(5) 0.6673(4) 0.035(2) Uani 1 1 d . . . . .
H74 H 0.808425 0.010855 0.703014 0.042 Uiso 1 1 calc R . . . .
C75 C 0.7776(7) 0.0666(4) 0.6143(4) 0.0284(18) Uani 1 1 d . . . . .
H75 H 0.723709 0.040781 0.614140 0.034 Uiso 1 1 calc R . . . .
C76 C 0.3731(5) 0.2702(4) 0.4928(3) 0.0154(14) Uani 1 1 d . . . . .
C77 C 0.2813(7) 0.3509(4) 0.3776(5) 0.031(2) Uani 1 1 d . . . . .
C78 C 0.2331(8) 0.3950(5) 0.4092(5) 0.041(2) Uani 1 1 d . . . . .
H78 H 0.235672 0.386286 0.453554 0.049 Uiso 1 1 calc R . . . .
C79 C 0.1806(10) 0.4522(6) 0.3770(7) 0.059(3) Uani 1 1 d . . . . .
H79 H 0.146697 0.482280 0.399101 0.070 Uiso 1 1 calc R . . . .
C80 C 0.1784(11) 0.4645(6) 0.3133(7) 0.065(4) Uani 1 1 d . . . . .
H80 H 0.141127 0.503000 0.291401 0.078 Uiso 1 1 calc R . . . .
C81 C 0.2291(12) 0.4226(7) 0.2799(6) 0.069(4) Uani 1 1 d . . . . .
H81 H 0.228577 0.432943 0.235146 0.082 Uiso 1 1 calc R . . . .
C82 C 0.2815(9) 0.3643(6) 0.3125(5) 0.050(3) Uani 1 1 d . . . . .
H82 H 0.316350 0.334640 0.290140 0.060 Uiso 1 1 calc R . . . .
C83 C 0.2661(6) 0.2076(4) 0.4265(4) 0.0209(16) Uani 1 1 d . . . . .
C84 C 0.1639(6) 0.2189(5) 0.4238(4) 0.0284(18) Uani 1 1 d . . . . .
H84 H 0.134596 0.263288 0.416710 0.034 Uiso 1 1 calc R . . . .
C85 C 0.1043(7) 0.1657(5) 0.4315(5) 0.036(2) Uani 1 1 d . . . . .
H85 H 0.034464 0.173857 0.429306 0.043 Uiso 1 1 calc R . . . .
C86 C 0.1460(8) 0.1014(5) 0.4421(5) 0.040(2) Uani 1 1 d . . . . .
H86 H 0.104868 0.065254 0.446840 0.048 Uiso 1 1 calc R . . . .
C87 C 0.2478(7) 0.0886(4) 0.4461(5) 0.034(2) Uani 1 1 d . . . . .
H87 H 0.276112 0.043818 0.454490 0.041 Uiso 1 1 calc R . . . .
C88 C 0.3075(7) 0.1422(4) 0.4376(4) 0.0287(18) Uani 1 1 d . . . . .
H88 H 0.377438 0.134045 0.439361 0.034 Uiso 1 1 calc R . . . .
C89 C 0.2986(7) 0.3613(4) 0.5667(4) 0.0249(17) Uani 1 1 d . . . . .
C90 C 0.3573(7) 0.4180(4) 0.5335(5) 0.031(2) Uani 1 1 d . . . . .
H90 H 0.425872 0.412477 0.515834 0.038 Uiso 1 1 calc R . . . .
C91 C 0.3132(9) 0.4814(5) 0.5274(5) 0.046(3) Uani 1 1 d . . . . .
H91 H 0.352936 0.519652 0.506180 0.055 Uiso 1 1 calc R . . . .
C92 C 0.2153(9) 0.4910(4) 0.5504(5) 0.044(3) Uani 1 1 d . . . . .
H92 H 0.185983 0.535326 0.543932 0.053 Uiso 1 1 calc R . . . .
C93 C 0.1570(8) 0.4346(5) 0.5843(5) 0.038(2) Uani 1 1 d . . . . .
H93 H 0.088474 0.440805 0.601736 0.045 Uiso 1 1 calc R . . . .
C94 C 0.1997(7) 0.3704(4) 0.5920(4) 0.0261(18) Uani 1 1 d . . . . .
H94 H 0.160367 0.332378 0.614895 0.031 Uiso 1 1 calc R . . . .
C95 C 0.2775(6) 0.2185(4) 0.6278(4) 0.0235(17) Uani 1 1 d . . . . .
C96 C 0.2693(7) 0.2152(5) 0.6920(4) 0.0314(19) Uani 1 1 d . . . . .
H96 H 0.300897 0.247478 0.703328 0.038 Uiso 1 1 calc R . . . .
C97 C 0.2145(9) 0.1644(6) 0.7402(5) 0.054(3) Uani 1 1 d . . . . .
H97 H 0.207675 0.162439 0.784150 0.064 Uiso 1 1 calc R . . . .
C98 C 0.1711(9) 0.1178(6) 0.7229(6) 0.056(3) Uani 1 1 d . . . . .
H98 H 0.135353 0.082790 0.755602 0.067 Uiso 1 1 calc R . . . .
C99 C 0.1773(9) 0.1200(5) 0.6598(6) 0.052(3) Uani 1 1 d . . . . .
H99 H 0.145547 0.087298 0.649233 0.062 Uiso 1 1 calc R . . . .
C100 C 0.2311(8) 0.1708(5) 0.6113(5) 0.035(2) Uani 1 1 d . . . . .
H100 H 0.236005 0.172935 0.567523 0.042 Uiso 1 1 calc R . . . .
C101 C 0.7164(9) 0.2830(6) 0.2537(5) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.761866 0.293104 0.278817 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.754817 0.260110 0.223834 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.664167 0.253616 0.282707 0.072 Uiso 1 1 calc GR . . . .
C102 C 0.5975(7) 0.3304(4) 0.1862(4) 0.032(2) Uani 1 1 d . . . . .
H10D H 0.540405 0.307674 0.217975 0.039 Uiso 1 1 calc R . . . .
H10E H 0.627466 0.300396 0.160330 0.039 Uiso 1 1 calc R . . . .
C103 C 0.5613(9) 0.3964(5) 0.1432(5) 0.040(2) Uani 1 1 d . . . . .
H10F H 0.618129 0.417933 0.110353 0.048 Uiso 1 1 calc R . . . .
H10G H 0.509153 0.388309 0.120771 0.048 Uiso 1 1 calc R . . . .
C104 C 0.4768(11) 0.5002(6) 0.1434(7) 0.064(4) Uani 1 1 d . . . . .
H10H H 0.457122 0.530308 0.169955 0.096 Uiso 1 1 calc GR . . . .
H10I H 0.417030 0.490084 0.129337 0.096 Uiso 1 1 calc GR . . . .
H10J H 0.525449 0.522104 0.105622 0.096 Uiso 1 1 calc GR . . . .
C105 C 0.377(2) 0.5888(10) 0.2624(10) 0.135(10) Uani 1 1 d . . . . .
H10K H 0.424977 0.623399 0.236685 0.202 Uiso 1 1 calc GR . . . .
H10L H 0.322292 0.609037 0.286853 0.202 Uiso 1 1 calc GR . . . .
H10M H 0.349798 0.570241 0.233867 0.202 Uiso 1 1 calc GR . . . .
C106 C 0.4736(18) 0.5593(11) 0.3452(10) 0.118(8) Uani 1 1 d . U . . .
H10N H 0.489283 0.521838 0.382950 0.141 Uiso 1 1 calc R . . . .
H10O H 0.425571 0.591536 0.361126 0.141 Uiso 1 1 calc R . . . .
C107 C 0.5721(13) 0.5956(6) 0.3084(7) 0.072(4) Uani 1 1 d . U . . .
H10P H 0.556633 0.635043 0.272236 0.087 Uiso 1 1 calc R . . . .
H10Q H 0.603343 0.611652 0.337668 0.087 Uiso 1 1 calc R . . . .
C108 C 0.7358(11) 0.5767(7) 0.2622(6) 0.063(3) Uani 1 1 d . . . . .
H10R H 0.763171 0.581714 0.298316 0.094 Uiso 1 1 calc GR . . . .
H10S H 0.729990 0.621010 0.230147 0.094 Uiso 1 1 calc GR . . . .
H10T H 0.780844 0.546565 0.242531 0.094 Uiso 1 1 calc GR . . . .
C109 C 0.3779(9) 0.0176(6) 0.5850(5) 0.046(3) Uani 1 1 d . . . . .
H10U H 0.338226 0.060387 0.578215 0.069 Uiso 1 1 calc GR . . . .
H10V H 0.335692 -0.018088 0.585502 0.069 Uiso 1 1 calc GR . . . .
H10W H 0.435395 0.022196 0.550064 0.069 Uiso 1 1 calc GR . . . .
C110 C 0.4809(10) -0.0563(6) 0.6530(7) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.541069 -0.046085 0.619190 0.066 Uiso 1 1 calc R . . . .
H11B H 0.447779 -0.094435 0.648583 0.066 Uiso 1 1 calc R . . . .
C111 C 0.5121(10) -0.0757(5) 0.7177(6) 0.052(3) Uani 1 1 d . . . . .
H11C H 0.451756 -0.085124 0.751465 0.063 Uiso 1 1 calc R . . . .
H11D H 0.555976 -0.117261 0.723824 0.063 Uiso 1 1 calc R . . . .
C112 C 0.5963(10) -0.0413(6) 0.7849(5) 0.052(3) Uani 1 1 d . . . . .
H11E H 0.625668 -0.002137 0.789022 0.078 Uiso 1 1 calc GR . . . .
H11F H 0.646869 -0.078649 0.788532 0.078 Uiso 1 1 calc GR . . . .
H11G H 0.538410 -0.055000 0.819188 0.078 Uiso 1 1 calc GR . . . .
C113 C 0.3585(8) 0.0495(6) 0.8475(5) 0.047(3) Uani 1 1 d . . . . .
H11H H 0.314956 0.035386 0.823693 0.070 Uiso 1 1 calc GR . . . .
H11I H 0.316964 0.070074 0.878220 0.070 Uiso 1 1 calc GR . . . .
H11J H 0.396756 0.010120 0.870846 0.070 Uiso 1 1 calc GR . . . .
C114 C 0.4935(8) 0.1166(5) 0.8372(4) 0.037(2) Uani 1 1 d . . . . .
H11K H 0.539209 0.077887 0.854573 0.044 Uiso 1 1 calc R . . . .
H11L H 0.454512 0.130731 0.873586 0.044 Uiso 1 1 calc R . . . .
C115 C 0.5532(8) 0.1738(5) 0.7913(5) 0.037(2) Uani 1 1 d . . . . .
H11M H 0.507268 0.211926 0.772826 0.045 Uiso 1 1 calc R . . . .
H11N H 0.597444 0.189575 0.814152 0.045 Uiso 1 1 calc R . . . .
C116 C 0.6828(7) 0.1994(5) 0.7025(5) 0.037(2) Uani 1 1 d . . . . .
H11O H 0.715090 0.185870 0.664838 0.056 Uiso 1 1 calc GR . . . .
H11P H 0.734149 0.202215 0.727412 0.056 Uiso 1 1 calc GR . . . .
H11Q H 0.647938 0.243600 0.688342 0.056 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 S1 2.777(2) . ?
Dy1 S2 2.771(2) . ?
Dy1 S3 2.7791(19) . ?
Dy1 S4 2.806(2) . ?
Dy1 C1 2.432(7) . ?
Dy1 C26 2.409(8) . ?
S1 P1 2.032(3) . ?
S2 P2 2.042(3) . ?
S3 P3 2.031(3) . ?
S4 P4 2.027(3) . ?
P1 C1 1.662(8) . ?
P1 C2 1.832(8) . ?
P1 C8 1.847(8) . ?
P2 C1 1.647(8) . ?
P2 C14 1.829(8) . ?
P2 C20 1.820(7) . ?
P3 C26 1.642(8) . ?
P3 C27 1.842(8) . ?
P3 C33 1.823(8) . ?
P4 C26 1.674(8) . ?
P4 C39 1.827(8) . ?
P4 C45 1.822(8) . ?
C2 C3 1.392(11) . ?
C2 C7 1.392(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.347(12) . ?
C8 C13 1.413(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(12) . ?
C14 C19 1.413(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(12) . ?
C20 C25 1.391(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(13) . ?
C25 H25 0.9500 . ?
C27 C28 1.403(12) . ?
C27 C32 1.383(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(12) . ?
C33 C38 1.398(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(12) . ?
C39 C44 1.405(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(11) . ?
C45 C50 1.398(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(14) . ?
C50 H50 0.9500 . ?
Dy2 S5 2.7802(19) . ?
Dy2 S6 2.797(2) . ?
Dy2 S7 2.768(2) . ?
Dy2 S8 2.782(2) . ?
Dy2 C51 2.414(7) . ?
Dy2 C76 2.390(7) . ?
K1 S5 3.189(3) . ?
K1 S7 3.484(3) . ?
K1 O1 2.882(7) . ?
K1 O2 2.590(7) . ?
K1 O3 2.792(11) . ?
K1 O4 2.820(8) . ?
K2 S6 3.518(3) . ?
K2 S8 3.333(3) . ?
K2 O5 2.813(7) . ?
K2 O6 2.717(7) . ?
K2 O7 2.716(6) . ?
K2 O8 2.800(7) . ?
S5 P5 2.036(3) . ?
S6 P6 2.042(3) . ?
S7 P7 2.048(3) . ?
S8 P8 2.048(3) . ?
P5 C51 1.644(8) . ?
P5 C52 1.806(9) . ?
P5 C58 1.819(8) . ?
P6 C51 1.643(8) . ?
P6 C64 1.829(8) . ?
P6 C70 1.829(8) . ?
P7 C76 1.653(7) . ?
P7 C77 1.835(8) . ?
P7 C83 1.818(8) . ?
P8 C76 1.643(7) . ?
P8 C89 1.824(8) . ?
P8 C95 1.813(9) . ?
O1 C101 1.430(12) . ?
O1 C102 1.415(10) . ?
O2 C103 1.400(12) . ?
O2 C104 1.419(12) . ?
O3 C105 1.47(2) . ?
O3 C106 1.36(2) . ?
O4 C107 1.419(16) . ?
O4 C108 1.419(16) . ?
O5 C109 1.430(12) . ?
O5 C110 1.413(13) . ?
O6 C111 1.396(13) . ?
O6 C112 1.438(12) . ?
O7 C113 1.432(11) . ?
O7 C114 1.428(11) . ?
O8 C115 1.423(10) . ?
O8 C116 1.417(11) . ?
C52 C53 1.404(12) . ?
C52 C57 1.398(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.370(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(12) . ?
C58 C63 1.395(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(11) . ?
C64 C69 1.373(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.400(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(13) . ?
C70 C75 1.400(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(14) . ?
C73 H73 0.9500 . ?
C73 C74 1.371(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(13) . ?
C75 H75 0.9500 . ?
C77 C78 1.375(14) . ?
C77 C82 1.384(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.387(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.360(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.38(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(16) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(12) . ?
C83 C88 1.391(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(15) . ?
C86 H86 0.9500 . ?
C86 C87 1.389(14) . ?
C87 H87 0.9500 . ?
C87 C88 1.391(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.414(12) . ?
C89 C94 1.372(12) . ?
C90 H90 0.9500 . ?
C90 C91 1.375(14) . ?
C91 H91 0.9500 . ?
C91 C92 1.348(16) . ?
C92 H92 0.9500 . ?
C92 C93 1.407(15) . ?
C93 H93 0.9500 . ?
C93 C94 1.380(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(12) . ?
C95 C100 1.400(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.403(14) . ?
C97 H97 0.9500 . ?
C97 C98 1.369(19) . ?
C98 H98 0.9500 . ?
C98 C99 1.374(18) . ?
C99 H99 0.9500 . ?
C99 C100 1.400(14) . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 C103 1.504(12) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 C107 1.56(3) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.492(17) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C115 1.496(14) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 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
S1 Dy1 S3 94.25(6) . . ?
S1 Dy1 S4 87.89(6) . . ?
S2 Dy1 S1 135.69(6) . . ?
S2 Dy1 S3 111.21(6) . . ?
S2 Dy1 S4 94.78(6) . . ?
S3 Dy1 S4 138.79(6) . . ?
C1 Dy1 S1 71.00(18) . . ?
C1 Dy1 S2 70.74(19) . . ?
C1 Dy1 S3 96.09(19) . . ?
C1 Dy1 S4 123.13(19) . . ?
C26 Dy1 S1 108.6(2) . . ?
C26 Dy1 S2 113.9(2) . . ?
C26 Dy1 S3 70.1(2) . . ?
C26 Dy1 S4 70.30(19) . . ?
C26 Dy1 C1 166.1(3) . . ?
P1 S1 Dy1 79.31(8) . . ?
P2 S2 Dy1 80.17(8) . . ?
P3 S3 Dy1 79.99(8) . . ?
P4 S4 Dy1 79.40(8) . . ?
C1 P1 S1 110.3(3) . . ?
C1 P1 C2 114.4(4) . . ?
C1 P1 C8 114.0(4) . . ?
C2 P1 S1 106.5(2) . . ?
C2 P1 C8 102.5(4) . . ?
C8 P1 S1 108.6(3) . . ?
C1 P2 S2 109.7(3) . . ?
C1 P2 C14 111.0(4) . . ?
C1 P2 C20 116.6(4) . . ?
C14 P2 S2 106.3(3) . . ?
C20 P2 S2 108.6(3) . . ?
C20 P2 C14 104.2(4) . . ?
C26 P3 S3 108.7(3) . . ?
C26 P3 C27 112.9(4) . . ?
C26 P3 C33 114.0(4) . . ?
C27 P3 S3 108.0(3) . . ?
C33 P3 S3 108.3(3) . . ?
C33 P3 C27 104.6(3) . . ?
C26 P4 S4 109.0(3) . . ?
C26 P4 C39 114.3(4) . . ?
C26 P4 C45 115.8(4) . . ?
C39 P4 S4 106.6(3) . . ?
C45 P4 S4 108.8(3) . . ?
C45 P4 C39 101.8(4) . . ?
P1 C1 Dy1 97.6(3) . . ?
P2 C1 Dy1 99.3(3) . . ?
P2 C1 P1 141.7(5) . . ?
C3 C2 P1 120.4(6) . . ?
C3 C2 C7 119.6(8) . . ?
C7 C2 P1 120.0(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(8) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(8) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 P1 123.9(7) . . ?
C9 C8 C13 118.7(8) . . ?
C13 C8 P1 117.3(6) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(9) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(10) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(8) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(8) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P2 119.4(6) . . ?
C15 C14 C19 118.8(8) . . ?
C19 C14 P2 121.7(6) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(8) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(8) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(8) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 120.2(6) . . ?
C21 C20 C25 117.8(8) . . ?
C25 C20 P2 121.9(6) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(9) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(10) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.6(10) . . ?
C24 C25 H25 119.2 . . ?
P3 C26 Dy1 100.1(4) . . ?
P3 C26 P4 145.0(5) . . ?
P4 C26 Dy1 99.2(3) . . ?
C28 C27 P3 121.5(7) . . ?
C32 C27 P3 118.0(6) . . ?
C32 C27 C28 120.6(8) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(9) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(9) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(9) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(10) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 120.5(9) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P3 123.4(6) . . ?
C38 C33 P3 118.1(6) . . ?
C38 C33 C34 118.2(7) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(9) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(9) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(8) . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P4 119.3(6) . . ?
C40 C39 C44 119.2(8) . . ?
C44 C39 P4 121.5(7) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(9) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(9) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(9) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.1(9) . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P4 119.4(6) . . ?
C50 C45 P4 121.9(6) . . ?
C50 C45 C46 118.7(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(9) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(9) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.0(8) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 H50 120.4 . . ?
C49 C50 C45 119.2(8) . . ?
C49 C50 H50 120.4 . . ?
S5 Dy2 S6 141.11(6) . . ?
S5 Dy2 S8 91.83(6) . . ?
S7 Dy2 S5 94.86(6) . . ?
S7 Dy2 S6 102.38(6) . . ?
S7 Dy2 S8 141.58(6) . . ?
S8 Dy2 S6 95.60(6) . . ?
C51 Dy2 S5 70.8(2) . . ?
C51 Dy2 S6 70.6(2) . . ?
C51 Dy2 S7 110.32(18) . . ?
C51 Dy2 S8 107.61(18) . . ?
C76 Dy2 S5 108.69(18) . . ?
C76 Dy2 S6 109.82(18) . . ?
C76 Dy2 S7 71.02(17) . . ?
C76 Dy2 S8 70.99(17) . . ?
C76 Dy2 C51 178.5(2) . . ?
S5 K1 S7 75.38(6) . . ?
O1 K1 S5 105.17(14) . . ?
O1 K1 S7 72.41(15) . . ?
O2 K1 S5 164.76(18) . . ?
O2 K1 S7 95.89(19) . . ?
O2 K1 O1 59.9(2) . . ?
O2 K1 O3 93.0(3) . . ?
O2 K1 O4 106.1(3) . . ?
O3 K1 S5 102.2(3) . . ?
O3 K1 S7 119.4(2) . . ?
O3 K1 O1 152.3(3) . . ?
O3 K1 O4 60.2(3) . . ?
O4 K1 S5 83.20(19) . . ?
O4 K1 S7 158.03(19) . . ?
O4 K1 O1 118.9(3) . . ?
S8 K2 S6 74.15(6) . . ?
O5 K2 S6 71.75(16) . . ?
O5 K2 S8 127.39(16) . . ?
O6 K2 S6 91.17(17) . . ?
O6 K2 S8 156.66(19) . . ?
O6 K2 O5 61.2(2) . . ?
O6 K2 O8 90.9(2) . . ?
O7 K2 S6 172.06(16) . . ?
O7 K2 S8 105.97(14) . . ?
O7 K2 O5 113.1(2) . . ?
O7 K2 O6 86.1(2) . . ?
O7 K2 O8 60.67(19) . . ?
O8 K2 S6 112.00(15) . . ?
O8 K2 S8 78.43(14) . . ?
O8 K2 O5 152.1(2) . . ?
Dy2 S5 K1 97.81(7) . . ?
P5 S5 Dy2 79.56(8) . . ?
P5 S5 K1 119.36(10) . . ?
Dy2 S6 K2 92.05(6) . . ?
P6 S6 Dy2 79.41(8) . . ?
P6 S6 K2 115.32(10) . . ?
Dy2 S7 K1 91.49(6) . . ?
P7 S7 Dy2 79.99(8) . . ?
P7 S7 K1 103.32(10) . . ?
Dy2 S8 K2 96.35(6) . . ?
P8 S8 Dy2 79.32(8) . . ?
P8 S8 K2 98.93(9) . . ?
C51 P5 S5 110.0(3) . . ?
C51 P5 C52 114.4(4) . . ?
C51 P5 C58 113.6(4) . . ?
C52 P5 S5 108.1(3) . . ?
C52 P5 C58 103.9(4) . . ?
C58 P5 S5 106.3(3) . . ?
C51 P6 S6 110.0(3) . . ?
C51 P6 C64 111.0(4) . . ?
C51 P6 C70 115.1(4) . . ?
C64 P6 S6 107.2(3) . . ?
C64 P6 C70 105.0(4) . . ?
C70 P6 S6 108.2(3) . . ?
C76 P7 S7 108.5(3) . . ?
C76 P7 C77 118.1(4) . . ?
C76 P7 C83 112.4(4) . . ?
C77 P7 S7 107.0(3) . . ?
C83 P7 S7 107.1(3) . . ?
C83 P7 C77 103.1(4) . . ?
C76 P8 S8 109.3(3) . . ?
C76 P8 C89 112.5(4) . . ?
C76 P8 C95 116.4(4) . . ?
C89 P8 S8 108.6(3) . . ?
C95 P8 S8 104.7(3) . . ?
C95 P8 C89 104.8(4) . . ?
C101 O1 K1 115.7(6) . . ?
C102 O1 K1 103.8(5) . . ?
C102 O1 C101 110.3(7) . . ?
C103 O2 K1 124.2(5) . . ?
C103 O2 C104 113.0(8) . . ?
C104 O2 K1 121.1(6) . . ?
C105 O3 K1 133.7(10) . . ?
C106 O3 K1 102.9(12) . . ?
C106 O3 C105 110.9(15) . . ?
C107 O4 K1 116.8(8) . . ?
C108 O4 K1 134.0(7) . . ?
C108 O4 C107 109.2(10) . . ?
C109 O5 K2 118.3(6) . . ?
C110 O5 K2 111.7(6) . . ?
C110 O5 C109 111.0(8) . . ?
C111 O6 K2 117.3(6) . . ?
C111 O6 C112 111.8(9) . . ?
C112 O6 K2 116.1(6) . . ?
C113 O7 K2 123.9(6) . . ?
C114 O7 K2 119.4(5) . . ?
C114 O7 C113 110.2(7) . . ?
C115 O8 K2 110.0(5) . . ?
C116 O8 K2 117.0(5) . . ?
C116 O8 C115 111.3(7) . . ?
P5 C51 Dy2 99.4(3) . . ?
P6 C51 Dy2 99.9(4) . . ?
P6 C51 P5 157.9(5) . . ?
C53 C52 P5 122.3(7) . . ?
C57 C52 P5 119.0(7) . . ?
C57 C52 C53 118.7(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(10) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.7(10) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.5(10) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(9) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(9) . . ?
C56 C57 H57 119.5 . . ?
C59 C58 P5 119.3(6) . . ?
C59 C58 C63 118.7(7) . . ?
C63 C58 P5 122.0(7) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(8) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.7(9) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.2(9) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(9) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(8) . . ?
C62 C63 H63 119.9 . . ?
C65 C64 P6 117.4(6) . . ?
C69 C64 P6 124.1(6) . . ?
C69 C64 C65 118.5(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.9(8) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(8) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(8) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.5(8) . . ?
C69 C68 H68 120.2 . . ?
C64 C69 C68 120.9(8) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 P6 118.7(6) . . ?
C71 C70 C75 119.0(8) . . ?
C75 C70 P6 122.1(7) . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(9) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 118.6(9) . . ?
C73 C72 H72 120.7 . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.3(9) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.7(9) . . ?
C75 C74 H74 120.2 . . ?
C70 C75 H75 120.1 . . ?
C74 C75 C70 119.8(9) . . ?
C74 C75 H75 120.1 . . ?
P7 C76 Dy2 100.5(3) . . ?
P8 C76 Dy2 100.3(3) . . ?
P8 C76 P7 158.4(5) . . ?
C78 C77 P7 120.0(7) . . ?
C78 C77 C82 120.3(8) . . ?
C82 C77 P7 119.7(8) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.7(10) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 120.5 . . ?
C80 C79 C78 119.1(12) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.5(11) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(12) . . ?
C82 C81 H81 120.2 . . ?
C77 C82 C81 118.7(11) . . ?
C77 C82 H82 120.6 . . ?
C81 C82 H82 120.6 . . ?
C84 C83 P7 122.6(6) . . ?
C84 C83 C88 119.0(8) . . ?
C88 C83 P7 118.3(6) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(8) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.1(9) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.7(8) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(9) . . ?
C88 C87 H87 120.5 . . ?
C83 C88 C87 120.8(9) . . ?
C83 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C90 C89 P8 116.8(7) . . ?
C94 C89 P8 123.1(6) . . ?
C94 C89 C90 119.6(8) . . ?
C89 C90 H90 120.6 . . ?
C91 C90 C89 118.9(9) . . ?
C91 C90 H90 120.6 . . ?
C90 C91 H91 119.0 . . ?
C92 C91 C90 121.9(10) . . ?
C92 C91 H91 119.0 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(9) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.9(10) . . ?
C94 C93 H93 120.1 . . ?
C89 C94 C93 120.3(9) . . ?
C89 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C96 C95 P8 121.4(7) . . ?
C96 C95 C100 119.7(8) . . ?
C100 C95 P8 118.7(7) . . ?
C95 C96 H96 119.9 . . ?
C95 C96 C97 120.3(10) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.8(11) . . ?
C98 C97 H97 120.6 . . ?
C97 C98 H98 118.9 . . ?
C97 C98 C99 122.3(10) . . ?
C99 C98 H98 118.9 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.3(11) . . ?
C100 C99 H99 120.4 . . ?
C95 C100 C99 119.6(10) . . ?
C95 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
O1 C101 H10A 109.5 . . ?
O1 C101 H10B 109.5 . . ?
O1 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O1 C102 H10D 110.1 . . ?
O1 C102 H10E 110.1 . . ?
O1 C102 C103 107.9(7) . . ?
H10D C102 H10E 108.4 . . ?
C103 C102 H10D 110.1 . . ?
C103 C102 H10E 110.1 . . ?
O2 C103 C102 109.9(8) . . ?
O2 C103 H10F 109.7 . . ?
O2 C103 H10G 109.7 . . ?
C102 C103 H10F 109.7 . . ?
C102 C103 H10G 109.7 . . ?
H10F C103 H10G 108.2 . . ?
O2 C104 H10H 109.5 . . ?
O2 C104 H10I 109.5 . . ?
O2 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
O3 C105 H10K 109.5 . . ?
O3 C105 H10L 109.5 . . ?
O3 C105 H10M 109.5 . . ?
H10K C105 H10L 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
O3 C106 H10N 109.2 . . ?
O3 C106 H10O 109.2 . . ?
O3 C106 C107 112.0(13) . . ?
H10N C106 H10O 107.9 . . ?
C107 C106 H10N 109.2 . . ?
C107 C106 H10O 109.2 . . ?
O4 C107 C106 108.5(11) . . ?
O4 C107 H10P 110.0 . . ?
O4 C107 H10Q 110.0 . . ?
C106 C107 H10P 110.0 . . ?
C106 C107 H10Q 110.0 . . ?
H10P C107 H10Q 108.4 . . ?
O4 C108 H10R 109.5 . . ?
O4 C108 H10S 109.5 . . ?
O4 C108 H10T 109.5 . . ?
H10R C108 H10S 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
O5 C109 H10U 109.5 . . ?
O5 C109 H10V 109.5 . . ?
O5 C109 H10W 109.5 . . ?
H10U C109 H10V 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
O5 C110 H11A 109.6 . . ?
O5 C110 H11B 109.6 . . ?
O5 C110 C111 110.1(9) . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 H11A 109.6 . . ?
C111 C110 H11B 109.6 . . ?
O6 C111 C110 110.3(9) . . ?
O6 C111 H11C 109.6 . . ?
O6 C111 H11D 109.6 . . ?
C110 C111 H11C 109.6 . . ?
C110 C111 H11D 109.6 . . ?
H11C C111 H11D 108.1 . . ?
O6 C112 H11E 109.5 . . ?
O6 C112 H11F 109.5 . . ?
O6 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
O7 C113 H11H 109.5 . . ?
O7 C113 H11I 109.5 . . ?
O7 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O7 C114 H11K 110.0 . . ?
O7 C114 H11L 110.0 . . ?
O7 C114 C115 108.4(7) . . ?
H11K C114 H11L 108.4 . . ?
C115 C114 H11K 110.0 . . ?
C115 C114 H11L 110.0 . . ?
O8 C115 C114 108.8(7) . . ?
O8 C115 H11M 109.9 . . ?
O8 C115 H11N 109.9 . . ?
C114 C115 H11M 109.9 . . ?
C114 C115 H11N 109.9 . . ?
H11M C115 H11N 108.3 . . ?
O8 C116 H11O 109.5 . . ?
O8 C116 H11P 109.5 . . ?
O8 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.406
_oxdiff_exptl_absorpt_empirical_full_min 0.358
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4Y
_database_code_depnum_ccdc_archive 'CCDC 2051329'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl199
_manchester_internal_STL_name    YLTH14
_manchester_internal_STL_number  475
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   07/08/2017
_manchester_internal_process_date 08/08/2017
_manchester_internal_process_user LTH
_manchester_internal_solution_date 12/09/2017
_manchester_internal_solution_user LTH/AW
_manchester_internal_refinement_date 12/09/2017
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 12/09/2017
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 15/09/2017
_manchester_internal_archive_user AW
_refine_special_details          
;
The free THF molecule is disordered over two orientations. 
The occupancies of the two were allowed to freely refine, converging at a final ratio of 0.69:0.31.
Selected C-O and C-C bond distances within THF molecules and cryptand
 were restrained to be approximately 1.45 and 1.55 A, respectively.
The C-C bond distances in disordered phenyl groups were restrained to be approximately 1.39 A.
;
_vrf_PLAT029_4Y                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.959 Note
RESPONSE: Due to instrumentation problems,
a run of frames collected contained no reflections.
These frames were excluded from the final
refinments leading
to apparent low completeness.
;
_vrf_PLAT910_4Y                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 29 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;
_vrf_PLAT973_4Y                  
;
PROBLEM: Check Calcd Positive Residual Density on Y1 2.42 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not chemically significant
;
_audit_creation_date             2017-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 O P4 S4 Y, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C76 H92 K N2 O8 P4 S4 Y'
_chemical_formula_weight         1541.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Y S4 P4 C75 H80 O6 N2 K'
_chemical_oxdiff_usercomment     LTH
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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 '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'
Y Y -2.7962 3.5667 '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                   11.9072(4)
_cell_length_b                   12.5346(5)
_cell_length_c                   26.2160(11)
_cell_angle_alpha                81.430(3)
_cell_angle_beta                 83.556(3)
_cell_angle_gamma                84.318(3)
_cell_volume                     3831.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6880
_cell_measurement_theta_min      3.4600
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 -36 0.3292
12 -7 20 0.3384
0 7 -32 0.3643
-4 -15 15 0.3074
9 14 20 0.2954
1 18 6 0.2148
15 5 21 0.3276
-15 -5 -21 0.3276
-11 -14 -2 0.2852
-6 -17 -12 0.2973
-4 16 -6 0.2803
4 -16 6 0.2803
-16 -4 1 0.3029
0 -16 -20 0.3089
16 4 -1 0.4129
1 6 36 0.3292
0 -7 32 0.3643
-9 -14 -20 0.2954

_exptl_crystal_size_max          0.959
_exptl_crystal_size_mid          0.732
_exptl_crystal_size_min          0.53
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0011 -6.0055 -36.0161 0.8436 0.1755 -0.5004
12.0074 -7.0033 20.0151 -0.7519 0.6109 -0.2820
-0.0026 7.0013 -32.0192 0.6763 -0.5405 -0.5348
-3.9986 -15.0062 15.0130 -0.1579 0.8829 0.5007
9.0026 14.0077 20.0062 -0.7494 -0.6213 -0.1999
0.9977 18.0095 5.9960 -0.2309 -0.9934 -0.0202
15.0068 5.0026 21.0113 -0.9058 -0.0406 -0.4649
-15.0068 -5.0026 -21.0113 0.9058 0.0406 0.4649
-11.0026 -14.0062 -1.9973 0.4101 0.6796 0.5911
-6.0004 -17.0089 -12.0003 0.5003 0.8587 0.1817
-4.0047 16.0081 -6.0102 0.1823 -0.9827 0.0562
4.0047 -16.0081 6.0102 -0.1823 0.9827 -0.0562
-16.0064 -4.0004 0.9993 0.4463 0.0694 0.8641
0.0018 -16.0096 -20.0037 0.5026 0.8279 -0.2621
16.0064 4.0004 -0.9993 -0.4463 -0.0694 -0.8641
1.0011 6.0055 36.0161 -0.8436 -0.1755 0.5004
0.0026 -7.0013 32.0192 -0.6763 0.5405 0.5348
-9.0026 -14.0077 -20.0062 0.7494 0.6213 0.1999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29249
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.283
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  54.00   1.00    2.02    --  -18.77  37.00 -60.00   94
  2  ω      8.00  34.00   1.00    2.02    --  -18.77   0.00-180.00   26
  3  ω    -18.00   8.00   1.00    2.02    --  -18.77 -99.00  30.00   26
  4  ω    -16.00  25.00   1.00    2.02    --  -18.77 -99.00 150.00   41
  5  ω    -68.00 -36.00   1.00    2.02    --  -18.77-178.00 -90.00   32
  6  ω     -8.00  25.00   1.00    2.02    --  -18.77 -99.00-120.00   33
  7  ω    -61.00 -35.00   1.00    2.02    --  -18.77   0.00-180.00   26
  8  ω    -46.00  43.00   1.00    2.02    --  -18.77  37.00-150.00   89
  9  ω     36.00  97.00   1.00    2.02    --   20.02 178.00-180.00   61
 10  ω     63.00  97.00   1.00    2.02    --   20.02 178.00  90.00   34
 11  ω    -90.00 -64.00   1.00    2.02    --  -18.77   0.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282741000
_diffrn_orient_matrix_UB_12      -0.0039345000
_diffrn_orient_matrix_UB_13      -0.0219797000
_diffrn_orient_matrix_UB_21      0.0102309000
_diffrn_orient_matrix_UB_22      -0.0571835000
_diffrn_orient_matrix_UB_23      0.0043773000
_diffrn_orient_matrix_UB_31      -0.0521056000
_diffrn_orient_matrix_UB_32      -0.0035402000
_diffrn_orient_matrix_UB_33      0.0159313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9096
_reflns_number_total             12993
_reflns_odcompleteness_completeness 95.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12993
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.015
_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)+(0.1571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2608
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C52-C51 = C53-C52 = C54-C53
 1.55 with sigma of 0.01
 C76-C75 = C75-C74 = C74-C73 = C76A-C75A = C74A-C75A = C74A-C73A
 1.55 with sigma of 0.01
 C58-C57 = C70-C69 = C64-C63
 1.55 with sigma of 0.01
 O8-C73 \\sim O8-C76 \\sim O8A-C76A \\sim O8A-C73A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim O8 \\sim C73 \\sim C74
\\sim C75 \\sim C76: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
4. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23,
 C24, C25, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40,
  C41, C42, C43, C44, C45, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8A, C73A, C74A, C75A, C76A, O8, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O8)=Sof(C73)=Sof(H73C)=Sof(H73D)=Sof(C74)=Sof(H74C)=Sof(H74D)=Sof(C75)=
 Sof(H75C)=Sof(H75D)=Sof(C76)=Sof(H76C)=Sof(H76D)=1-FVAR(1)
 Sof(O8A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=
 Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73A(H73A,H73B),
 C74A(H74A,H74B), C75A(H75A,H75B), C76A(H76A,H76B), C73(H73C,H73D), C74(H74C,
 H74D), C75(H75C,H75D), C76(H76C,H76D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y1 Y 0.18611(4) 0.70804(4) 0.25472(2) 0.0219(2) Uani 1 1 d . . . . .
K1 K 0.72400(10) 0.21921(10) 0.23386(6) 0.0324(4) Uani 1 1 d . . . . .
S1 S 0.02622(11) 0.75564(12) 0.34126(7) 0.0296(4) Uani 1 1 d . . . . .
S2 S 0.28300(12) 0.90207(11) 0.24922(6) 0.0279(4) Uani 1 1 d . . . . .
S3 S 0.00200(11) 0.81817(12) 0.20124(6) 0.0278(4) Uani 1 1 d . . . . .
S4 S 0.39580(12) 0.58842(13) 0.22515(7) 0.0332(4) Uani 1 1 d . . . . .
P1 P 0.16788(11) 0.69487(11) 0.37647(6) 0.0216(4) Uani 1 1 d . . . . .
P2 P 0.34250(11) 0.82252(11) 0.31619(6) 0.0217(4) Uani 1 1 d . . . . .
P3 P 0.10551(11) 0.77279(11) 0.14039(6) 0.0227(4) Uani 1 1 d . . . . .
P4 P 0.34148(12) 0.63665(12) 0.15476(7) 0.0257(4) Uani 1 1 d . . . . .
O1 O 0.1082(3) 0.5353(3) 0.27511(18) 0.0322(10) Uani 1 1 d . . . . .
O2 O 0.6471(4) 0.4158(4) 0.2636(2) 0.0517(15) Uani 1 1 d . . . . .
O3 O 0.8198(4) 0.4136(3) 0.1838(2) 0.0462(13) Uani 1 1 d . . . . .
O4 O 0.7753(3) 0.1093(3) 0.33317(19) 0.0370(11) Uani 1 1 d . . . . .
O5 O 0.9223(4) 0.0895(4) 0.24294(19) 0.0384(11) Uani 1 1 d . . . . .
O6 O 0.5038(3) 0.1654(4) 0.2267(2) 0.0391(11) Uani 1 1 d . . . . .
O7 O 0.6561(4) 0.1822(4) 0.1367(2) 0.0516(14) Uani 1 1 d . . . . .
N1 N 0.5496(4) 0.2279(4) 0.3254(2) 0.0359(14) Uani 1 1 d . . . . .
N2 N 0.8952(4) 0.2131(4) 0.1401(2) 0.0385(15) Uani 1 1 d . . . . .
C1 C 0.2894(4) 0.7031(4) 0.3370(2) 0.0189(12) Uani 1 1 d . . . . .
C2 C 0.1496(4) 0.5529(4) 0.3994(2) 0.0232(13) Uani 1 1 d . . . . .
C3 C 0.2345(5) 0.4717(5) 0.3899(3) 0.0382(17) Uani 1 1 d . . . . .
H3 H 0.304526 0.490161 0.371151 0.046 Uiso 1 1 calc R . . . .
C4 C 0.2181(6) 0.3649(5) 0.4075(3) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.276684 0.310080 0.400862 0.057 Uiso 1 1 calc R . . . .
C5 C 0.1171(5) 0.3370(5) 0.4347(3) 0.0388(17) Uani 1 1 d . . . . .
H5 H 0.106048 0.262987 0.446462 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0321(5) 0.4158(5) 0.4449(3) 0.0360(16) Uani 1 1 d . . . . .
H6 H -0.037384 0.396459 0.463879 0.043 Uiso 1 1 calc R . . . .
C7 C 0.0483(5) 0.5237(5) 0.4272(3) 0.0327(15) Uani 1 1 d . . . . .
H7 H -0.010411 0.578170 0.434208 0.039 Uiso 1 1 calc R . . . .
C8 C 0.1630(5) 0.7443(4) 0.4393(2) 0.0263(13) Uani 1 1 d . U . . .
C9 C 0.0786(6) 0.8214(5) 0.4556(3) 0.0382(16) Uani 1 1 d . U . . .
H9 H 0.022460 0.853563 0.433755 0.046 Uiso 1 1 calc R . . . .
C10 C 0.2433(6) 0.6983(6) 0.4719(3) 0.0394(15) Uani 1 1 d . U . . .
H10 H 0.300443 0.646301 0.460453 0.047 Uiso 1 1 calc R . . . .
C11 C 0.0799(7) 0.8499(5) 0.5057(3) 0.0481(18) Uani 1 1 d . U . . .
H11 H 0.024118 0.902782 0.517434 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2415(7) 0.7273(7) 0.5215(3) 0.0526(19) Uani 1 1 d . U . . .
H12 H 0.296684 0.694728 0.543807 0.063 Uiso 1 1 calc R . . . .
C13 C 0.1597(7) 0.8031(6) 0.5375(3) 0.055(2) Uani 1 1 d . U . . .
H13 H 0.158290 0.823326 0.571134 0.066 Uiso 1 1 calc R . . . .
C14 C 0.4961(4) 0.8047(4) 0.3030(2) 0.0235(12) Uani 1 1 d . U . . .
C15 C 0.5547(5) 0.8798(5) 0.2674(3) 0.0340(15) Uani 1 1 d . U . . .
H15 H 0.514159 0.940209 0.249360 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6726(5) 0.8656(6) 0.2585(3) 0.0445(17) Uani 1 1 d . U . . .
H16 H 0.712094 0.916336 0.234191 0.053 Uiso 1 1 calc R . . . .
C17 C 0.7317(6) 0.7795(6) 0.2845(3) 0.0434(17) Uani 1 1 d . U . . .
H17 H 0.811871 0.770013 0.278014 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6749(5) 0.7063(6) 0.3202(3) 0.050(2) Uani 1 1 d . U . . .
H18 H 0.716284 0.646891 0.338506 0.060 Uiso 1 1 calc R . . . .
C19 C 0.5579(5) 0.7187(5) 0.3294(3) 0.0369(16) Uani 1 1 d . U . . .
H19 H 0.519704 0.667754 0.354070 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3228(5) 0.9187(4) 0.3635(3) 0.0275(13) Uani 1 1 d . U . . .
C21 C 0.2301(5) 0.9955(5) 0.3626(3) 0.0334(15) Uani 1 1 d . U . . .
H21 H 0.182262 1.002638 0.335410 0.040 Uiso 1 1 calc R . . . .
C22 C 0.2069(6) 1.0618(5) 0.4011(3) 0.0428(17) Uani 1 1 d . U . . .
H22 H 0.143124 1.113794 0.400262 0.051 Uiso 1 1 calc R . . . .
C23 C 0.2755(7) 1.0524(5) 0.4401(3) 0.0482(18) Uani 1 1 d . U . . .
H23 H 0.259467 1.097752 0.466491 0.058 Uiso 1 1 calc R . . . .
C24 C 0.3683(7) 0.9770(6) 0.4413(3) 0.0502(18) Uani 1 1 d . U . . .
H24 H 0.416541 0.971051 0.468251 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3911(6) 0.9101(5) 0.4034(3) 0.0401(16) Uani 1 1 d . U . . .
H25 H 0.454482 0.857723 0.404720 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2076(5) 0.6861(4) 0.1636(2) 0.0262(14) Uani 1 1 d . . . . .
C27 C 0.0200(5) 0.7202(5) 0.0977(3) 0.0284(13) Uani 1 1 d . U . . .
C28 C 0.0755(6) 0.6635(5) 0.0581(3) 0.0374(16) Uani 1 1 d . U . . .
H28 H 0.155898 0.652301 0.055003 0.045 Uiso 1 1 calc R . . . .
C29 C 0.0164(6) 0.6241(5) 0.0242(3) 0.0444(17) Uani 1 1 d . U . . .
H29 H 0.055562 0.583950 -0.001299 0.053 Uiso 1 1 calc R . . . .
C30 C -0.1018(6) 0.6431(5) 0.0271(3) 0.0431(16) Uani 1 1 d . U . . .
H30 H -0.143189 0.618337 0.002794 0.052 Uiso 1 1 calc R . . . .
C31 C -0.1580(6) 0.6987(5) 0.0660(3) 0.0387(15) Uani 1 1 d . U . . .
H31 H -0.238389 0.710170 0.068950 0.046 Uiso 1 1 calc R . . . .
C32 C -0.0977(5) 0.7369(5) 0.1001(3) 0.0368(16) Uani 1 1 d . U . . .
H32 H -0.137321 0.775792 0.126006 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1530(4) 0.8947(4) 0.0993(2) 0.0254(12) Uani 1 1 d . U . . .
C34 C 0.1140(5) 0.9360(5) 0.0521(3) 0.0354(15) Uani 1 1 d . U . . .
H34 H 0.061621 0.898282 0.038406 0.042 Uiso 1 1 calc R . . . .
C35 C 0.1506(5) 1.0329(5) 0.0240(3) 0.0437(17) Uani 1 1 d . U . . .
H35 H 0.121742 1.061165 -0.008086 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2285(5) 1.0867(5) 0.0432(3) 0.0372(15) Uani 1 1 d . U . . .
H36 H 0.253438 1.152263 0.024266 0.045 Uiso 1 1 calc R . . . .
C37 C 0.2700(5) 1.0458(5) 0.0894(3) 0.0337(14) Uani 1 1 d . U . . .
H37 H 0.324098 1.083354 0.102189 0.040 Uiso 1 1 calc R . . . .
C38 C 0.2344(5) 0.9503(4) 0.1181(3) 0.0289(13) Uani 1 1 d . U . . .
H38 H 0.264447 0.922606 0.150024 0.035 Uiso 1 1 calc R . . . .
C39 C 0.3628(5) 0.5230(4) 0.1169(2) 0.0275(13) Uani 1 1 d . U . . .
C40 C 0.2729(5) 0.4621(5) 0.1150(3) 0.0316(14) Uani 1 1 d . U . . .
H40 H 0.201565 0.479755 0.133238 0.038 Uiso 1 1 calc R . . . .
C41 C 0.2853(6) 0.3754(5) 0.0866(3) 0.0441(17) Uani 1 1 d . U . . .
H41 H 0.223307 0.333309 0.086379 0.053 Uiso 1 1 calc R . . . .
C42 C 0.3879(6) 0.3504(6) 0.0589(3) 0.0480(19) Uani 1 1 d . U . . .
H42 H 0.396430 0.292143 0.039056 0.058 Uiso 1 1 calc R . . . .
C43 C 0.4778(7) 0.4110(6) 0.0605(3) 0.0493(19) Uani 1 1 d . U . . .
H43 H 0.548552 0.393811 0.041630 0.059 Uiso 1 1 calc R . . . .
C44 C 0.4665(5) 0.4958(5) 0.0888(3) 0.0398(17) Uani 1 1 d . U . . .
H44 H 0.529440 0.536523 0.089357 0.048 Uiso 1 1 calc R . . . .
C45 C 0.4369(5) 0.7312(5) 0.1173(3) 0.0343(15) Uani 1 1 d . U . . .
C46 C 0.4253(6) 0.7688(5) 0.0656(3) 0.0446(17) Uani 1 1 d . U . . .
H46 H 0.372012 0.740026 0.048119 0.053 Uiso 1 1 calc R . . . .
C47 C 0.4916(7) 0.8488(6) 0.0392(4) 0.063(2) Uani 1 1 d . U . . .
H47 H 0.483053 0.874853 0.003843 0.075 Uiso 1 1 calc R . . . .
C48 C 0.5690(7) 0.8901(6) 0.0640(4) 0.068(2) Uani 1 1 d . U . . .
H48 H 0.614325 0.944150 0.045455 0.082 Uiso 1 1 calc R . . . .
C49 C 0.5820(6) 0.8554(6) 0.1143(4) 0.064(2) Uani 1 1 d . U . . .
H49 H 0.635749 0.884997 0.131187 0.077 Uiso 1 1 calc R . . . .
C50 C 0.5159(5) 0.7756(5) 0.1413(3) 0.0478(19) Uani 1 1 d . U . . .
H50 H 0.525059 0.751029 0.176769 0.057 Uiso 1 1 calc R . . . .
C51 C 0.1684(7) 0.4337(6) 0.2662(4) 0.063(3) Uani 1 1 d D . . . .
H51A H 0.234638 0.418669 0.286638 0.076 Uiso 1 1 calc R . . . .
H51B H 0.195689 0.435213 0.229023 0.076 Uiso 1 1 calc R . . . .
C52 C 0.0864(7) 0.3479(6) 0.2828(4) 0.080(3) Uani 1 1 d D . . . .
H52A H 0.076508 0.309962 0.253275 0.096 Uiso 1 1 calc R . . . .
H52B H 0.114847 0.293996 0.311013 0.096 Uiso 1 1 calc R . . . .
C53 C -0.0234(6) 0.4050(5) 0.3013(4) 0.064(3) Uani 1 1 d D . . . .
H53A H -0.036666 0.392245 0.339550 0.077 Uiso 1 1 calc R . . . .
H53B H -0.087592 0.380103 0.286498 0.077 Uiso 1 1 calc R . . . .
C54 C -0.0097(6) 0.5234(5) 0.2820(4) 0.070(3) Uani 1 1 d D . . . .
H54A H -0.043308 0.545245 0.248712 0.084 Uiso 1 1 calc R . . . .
H54B H -0.048050 0.569042 0.307546 0.084 Uiso 1 1 calc R . . . .
C55 C 0.5093(6) 0.3424(6) 0.3290(3) 0.053(2) Uani 1 1 d . . . . .
H55A H 0.474050 0.347813 0.364633 0.063 Uiso 1 1 calc R . . . .
H55B H 0.449836 0.365019 0.305109 0.063 Uiso 1 1 calc R . . . .
C56 C 0.6010(6) 0.4201(6) 0.3161(3) 0.051(2) Uani 1 1 d . . . . .
H56A H 0.568864 0.494503 0.320304 0.061 Uiso 1 1 calc R . . . .
H56B H 0.661301 0.399264 0.339686 0.061 Uiso 1 1 calc R . . . .
C57 C 0.6962(6) 0.5104(6) 0.2419(3) 0.053(2) Uani 1 1 d D . . . .
H57A H 0.760924 0.520139 0.260907 0.064 Uiso 1 1 calc R . . . .
H57B H 0.639913 0.573606 0.244298 0.064 Uiso 1 1 calc R . . . .
C58 C 0.7365(5) 0.5024(5) 0.1859(3) 0.0451(19) Uani 1 1 d D . . . .
H58A H 0.671946 0.491460 0.167044 0.054 Uiso 1 1 calc R . . . .
H58B H 0.769243 0.570123 0.169310 0.054 Uiso 1 1 calc R . . . .
C59 C 0.8778(6) 0.4130(5) 0.1338(3) 0.0469(19) Uani 1 1 d . . . . .
H59A H 0.922850 0.476630 0.124819 0.056 Uiso 1 1 calc R . . . .
H59B H 0.822409 0.417331 0.107894 0.056 Uiso 1 1 calc R . . . .
C60 C 0.9546(5) 0.3112(5) 0.1325(3) 0.0442(19) Uani 1 1 d . . . . .
H60A H 1.001355 0.315625 0.098681 0.053 Uiso 1 1 calc R . . . .
H60B H 1.006637 0.306002 0.159864 0.053 Uiso 1 1 calc R . . . .
C61 C 0.5991(6) 0.1799(6) 0.3730(3) 0.0460(19) Uani 1 1 d . . . . .
H61A H 0.537292 0.161810 0.400522 0.055 Uiso 1 1 calc R . . . .
H61B H 0.642649 0.233847 0.384378 0.055 Uiso 1 1 calc R . . . .
C62 C 0.6769(6) 0.0784(6) 0.3662(3) 0.0438(18) Uani 1 1 d . . . . .
H62A H 0.698749 0.042265 0.400318 0.053 Uiso 1 1 calc R . . . .
H62B H 0.637482 0.027225 0.350616 0.053 Uiso 1 1 calc R . . . .
C63 C 0.8588(5) 0.0194(5) 0.3302(3) 0.0457(19) Uani 1 1 d D . . . .
H63A H 0.825637 -0.040878 0.318316 0.055 Uiso 1 1 calc R . . . .
H63B H 0.884412 -0.006520 0.364917 0.055 Uiso 1 1 calc R . . . .
C64 C 0.9580(5) 0.0550(5) 0.2927(3) 0.0446(19) Uani 1 1 d D . . . .
H64A H 0.991072 0.114999 0.304785 0.053 Uiso 1 1 calc R . . . .
H64B H 1.017312 -0.005984 0.291035 0.053 Uiso 1 1 calc R . . . .
C65 C 1.0156(5) 0.1038(6) 0.2043(3) 0.046(2) Uani 1 1 d . . . . .
H65A H 1.071479 0.039937 0.208350 0.055 Uiso 1 1 calc R . . . .
H65B H 1.053478 0.168351 0.208576 0.055 Uiso 1 1 calc R . . . .
C66 C 0.9758(6) 0.1178(5) 0.1521(3) 0.0394(17) Uani 1 1 d . . . . .
H66A H 1.042689 0.123042 0.126020 0.047 Uiso 1 1 calc R . . . .
H66B H 0.939309 0.052111 0.148387 0.047 Uiso 1 1 calc R . . . .
C67 C 0.4545(5) 0.1677(5) 0.3167(3) 0.0350(16) Uani 1 1 d . . . . .
H67A H 0.477850 0.089238 0.322829 0.042 Uiso 1 1 calc R . . . .
H67B H 0.389631 0.182567 0.342499 0.042 Uiso 1 1 calc R . . . .
C68 C 0.4164(5) 0.1944(6) 0.2647(3) 0.048(2) Uani 1 1 d . . . . .
H68A H 0.349036 0.155287 0.262858 0.058 Uiso 1 1 calc R . . . .
H68B H 0.394235 0.273033 0.257797 0.058 Uiso 1 1 calc R . . . .
C69 C 0.4670(6) 0.1868(6) 0.1766(3) 0.053(2) Uani 1 1 d D . . . .
H69A H 0.458466 0.265876 0.165208 0.063 Uiso 1 1 calc R . . . .
H69B H 0.392653 0.157669 0.176681 0.063 Uiso 1 1 calc R . . . .
C70 C 0.5544(6) 0.1334(7) 0.1404(4) 0.060(2) Uani 1 1 d D . . . .
H70A H 0.567106 0.055323 0.153506 0.072 Uiso 1 1 calc R . . . .
H70B H 0.527018 0.140344 0.105651 0.072 Uiso 1 1 calc R . . . .
C71 C 0.7451(6) 0.1300(7) 0.1049(3) 0.056(2) Uani 1 1 d . . . . .
H71A H 0.717158 0.119676 0.071909 0.067 Uiso 1 1 calc R . . . .
H71B H 0.770167 0.058034 0.123070 0.067 Uiso 1 1 calc R . . . .
C72 C 0.8423(7) 0.2004(7) 0.0941(3) 0.054(2) Uani 1 1 d . . . . .
H72A H 0.900456 0.169021 0.069272 0.065 Uiso 1 1 calc R . . . .
H72B H 0.814621 0.272858 0.077383 0.065 Uiso 1 1 calc R . . . .
O8A O 0.6456(9) 0.8016(11) 0.4602(5) 0.094(3) Uani 0.684(15) 1 d D U P A 1
C73A C 0.5741(13) 0.7319(14) 0.4952(7) 0.090(4) Uani 0.684(15) 1 d D U P A 1
H73A H 0.493239 0.757819 0.493066 0.108 Uiso 0.684(15) 1 calc R . P A 1
H73B H 0.591884 0.730007 0.531357 0.108 Uiso 0.684(15) 1 calc R . P A 1
C74A C 0.5984(12) 0.6194(15) 0.4783(10) 0.103(4) Uani 0.684(15) 1 d D U P A 1
H74A H 0.554095 0.611833 0.449508 0.124 Uiso 0.684(15) 1 calc R . P A 1
H74B H 0.581760 0.561633 0.507570 0.124 Uiso 0.684(15) 1 calc R . P A 1
C75A C 0.7268(12) 0.6173(16) 0.4607(9) 0.084(4) Uani 0.684(15) 1 d D U P A 1
H75A H 0.771855 0.583183 0.489212 0.101 Uiso 0.684(15) 1 calc R . P A 1
H75B H 0.746239 0.576887 0.430731 0.101 Uiso 0.684(15) 1 calc R . P A 1
C76A C 0.749(2) 0.7374(16) 0.4453(15) 0.084(4) Uani 0.684(15) 1 d D U P A 1
H76A H 0.812207 0.754734 0.463309 0.101 Uiso 0.684(15) 1 calc R . P A 1
H76B H 0.769544 0.753039 0.407442 0.101 Uiso 0.684(15) 1 calc R . P A 1
O8 O 0.632(2) 0.571(2) 0.4554(11) 0.100(5) Uani 0.316(15) 1 d D U P A 2
C73 C 0.571(3) 0.659(3) 0.482(2) 0.095(5) Uani 0.316(15) 1 d D U P A 2
H73C H 0.545428 0.627941 0.517649 0.114 Uiso 0.316(15) 1 calc R . P A 2
H73D H 0.502148 0.684789 0.464076 0.114 Uiso 0.316(15) 1 calc R . P A 2
C74 C 0.635(3) 0.759(3) 0.4848(18) 0.093(5) Uani 0.316(15) 1 d D U P A 2
H74C H 0.655493 0.762708 0.520095 0.112 Uiso 0.316(15) 1 calc R . P A 2
H74D H 0.594434 0.828421 0.470910 0.112 Uiso 0.316(15) 1 calc R . P A 2
C75 C 0.737(5) 0.723(4) 0.448(3) 0.092(5) Uani 0.316(15) 1 d D U P A 2
H75C H 0.728019 0.759361 0.411961 0.110 Uiso 0.316(15) 1 calc R . P A 2
H75D H 0.807957 0.745116 0.458164 0.110 Uiso 0.316(15) 1 calc R . P A 2
C76 C 0.748(3) 0.599(4) 0.448(2) 0.094(5) Uani 0.316(15) 1 d D U P A 2
H76C H 0.786366 0.579195 0.414831 0.113 Uiso 0.316(15) 1 calc R . P A 2
H76D H 0.791040 0.561801 0.476745 0.113 Uiso 0.316(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 S1 2.8874(16) . ?
Y1 S2 2.7713(14) . ?
Y1 S3 2.8621(17) . ?
Y1 S4 2.8729(15) . ?
Y1 O1 2.403(4) . ?
Y1 C1 2.589(6) . ?
Y1 C26 2.428(6) . ?
K1 O2 2.735(4) . ?
K1 O3 2.867(5) . ?
K1 O4 2.858(5) . ?
K1 O5 2.743(4) . ?
K1 O6 2.805(4) . ?
K1 O7 2.872(6) . ?
K1 N1 3.000(5) . ?
K1 N2 3.018(5) . ?
S1 P1 2.040(2) . ?
S2 P2 2.049(2) . ?
S3 P3 2.019(2) . ?
S4 P4 2.012(3) . ?
P1 C1 1.685(5) . ?
P1 C2 1.818(6) . ?
P1 C8 1.837(6) . ?
P2 C1 1.675(5) . ?
P2 C14 1.820(5) . ?
P2 C20 1.836(6) . ?
P3 C26 1.654(6) . ?
P3 C27 1.825(6) . ?
P3 C33 1.833(6) . ?
P4 C26 1.656(6) . ?
P4 C39 1.836(6) . ?
P4 C45 1.825(6) . ?
O1 C51 1.436(8) . ?
O1 C54 1.416(8) . ?
O2 C56 1.431(9) . ?
O2 C57 1.391(8) . ?
O3 C58 1.418(7) . ?
O3 C59 1.413(8) . ?
O4 C62 1.427(8) . ?
O4 C63 1.432(7) . ?
O5 C64 1.410(9) . ?
O5 C65 1.423(8) . ?
O6 C68 1.418(8) . ?
O6 C69 1.410(9) . ?
O7 C70 1.397(9) . ?
O7 C71 1.441(8) . ?
N1 C55 1.480(8) . ?
N1 C61 1.462(10) . ?
N1 C67 1.477(8) . ?
N2 C60 1.455(8) . ?
N2 C66 1.475(8) . ?
N2 C72 1.457(10) . ?
C2 C3 1.391(8) . ?
C2 C7 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(8) . ?
C8 C10 1.379(10) . ?
C9 H9 0.9500 . ?
C9 C11 1.412(10) . ?
C10 H10 0.9500 . ?
C10 C12 1.400(10) . ?
C11 H11 0.9500 . ?
C11 C13 1.366(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(8) . ?
C14 C19 1.384(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(8) . ?
C20 C25 1.381(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(9) . ?
C25 H25 0.9500 . ?
C27 C28 1.411(8) . ?
C27 C32 1.392(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(9) . ?
C33 C38 1.419(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.405(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(8) . ?
C39 C44 1.404(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(10) . ?
C45 C50 1.389(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.346(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(10) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.507(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.494(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.514(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.511(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.507(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.497(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.518(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.510(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.479(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.465(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.505(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.501(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O8A C73A 1.436(15) . ?
O8A C76A 1.451(17) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.531(10) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.546(10) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.540(10) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
O8 C73 1.477(19) . ?
O8 C76 1.45(2) . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 C74 1.548(10) . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 C75 1.549(10) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76 1.546(10) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?

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
S2 Y1 S1 92.36(5) . . ?
S2 Y1 S3 90.17(5) . . ?
S2 Y1 S4 94.42(5) . . ?
S3 Y1 S1 79.47(5) . . ?
S3 Y1 S4 135.24(5) . . ?
S4 Y1 S1 144.48(5) . . ?
O1 Y1 S1 81.67(10) . . ?
O1 Y1 S2 170.01(12) . . ?
O1 Y1 S3 96.55(11) . . ?
O1 Y1 S4 86.02(10) . . ?
O1 Y1 C1 98.90(15) . . ?
O1 Y1 C26 89.36(17) . . ?
C1 Y1 S1 69.48(12) . . ?
C1 Y1 S2 71.41(11) . . ?
C1 Y1 S3 142.64(11) . . ?
C1 Y1 S4 79.80(12) . . ?
C26 Y1 S1 144.89(14) . . ?
C26 Y1 S2 100.04(13) . . ?
C26 Y1 S3 67.88(14) . . ?
C26 Y1 S4 67.47(14) . . ?
C26 Y1 C1 145.62(17) . . ?
O2 K1 O3 59.07(13) . . ?
O2 K1 O4 97.87(16) . . ?
O2 K1 O5 133.64(16) . . ?
O2 K1 O6 92.58(13) . . ?
O2 K1 O7 115.17(18) . . ?
O2 K1 N1 60.91(14) . . ?
O2 K1 N2 118.56(14) . . ?
O3 K1 O7 89.99(16) . . ?
O3 K1 N1 119.82(14) . . ?
O3 K1 N2 59.78(13) . . ?
O4 K1 O3 124.36(15) . . ?
O4 K1 O7 142.05(15) . . ?
O4 K1 N1 60.48(15) . . ?
O4 K1 N2 120.90(15) . . ?
O5 K1 O3 98.09(14) . . ?
O5 K1 O4 60.11(13) . . ?
O5 K1 O6 130.27(14) . . ?
O5 K1 O7 103.47(15) . . ?
O5 K1 N1 120.27(16) . . ?
O5 K1 N2 61.08(15) . . ?
O6 K1 O3 125.51(15) . . ?
O6 K1 O4 103.34(14) . . ?
O6 K1 O7 59.20(14) . . ?
O6 K1 N1 60.65(15) . . ?
O6 K1 N2 118.33(16) . . ?
O7 K1 N1 119.40(15) . . ?
O7 K1 N2 59.47(15) . . ?
N1 K1 N2 178.60(18) . . ?
P1 S1 Y1 77.53(6) . . ?
P2 S2 Y1 80.57(6) . . ?
P3 S3 Y1 80.34(6) . . ?
P4 S4 Y1 80.40(6) . . ?
C1 P1 S1 114.0(2) . . ?
C1 P1 C2 108.5(2) . . ?
C1 P1 C8 117.6(3) . . ?
C2 P1 S1 106.3(2) . . ?
C2 P1 C8 99.1(3) . . ?
C8 P1 S1 109.7(2) . . ?
C1 P2 S2 114.2(2) . . ?
C1 P2 C14 110.6(3) . . ?
C1 P2 C20 115.1(3) . . ?
C14 P2 S2 106.2(2) . . ?
C14 P2 C20 102.8(2) . . ?
C20 P2 S2 107.0(2) . . ?
C26 P3 S3 107.8(2) . . ?
C26 P3 C27 114.9(3) . . ?
C26 P3 C33 115.4(3) . . ?
C27 P3 S3 108.4(2) . . ?
C27 P3 C33 101.5(3) . . ?
C33 P3 S3 108.53(19) . . ?
C26 P4 S4 107.6(2) . . ?
C26 P4 C39 113.9(3) . . ?
C26 P4 C45 114.8(3) . . ?
C39 P4 S4 109.5(2) . . ?
C45 P4 S4 109.2(3) . . ?
C45 P4 C39 101.6(3) . . ?
C51 O1 Y1 124.9(3) . . ?
C54 O1 Y1 123.3(3) . . ?
C54 O1 C51 109.2(5) . . ?
C56 O2 K1 118.9(4) . . ?
C57 O2 K1 122.1(4) . . ?
C57 O2 C56 111.7(5) . . ?
C58 O3 K1 109.4(4) . . ?
C59 O3 K1 118.1(4) . . ?
C59 O3 C58 112.2(6) . . ?
C62 O4 K1 113.1(4) . . ?
C62 O4 C63 111.1(5) . . ?
C63 O4 K1 113.3(4) . . ?
C64 O5 K1 119.0(3) . . ?
C64 O5 C65 111.9(5) . . ?
C65 O5 K1 120.3(4) . . ?
C68 O6 K1 118.3(4) . . ?
C69 O6 K1 115.4(4) . . ?
C69 O6 C68 111.3(5) . . ?
C70 O7 K1 114.8(5) . . ?
C70 O7 C71 112.1(5) . . ?
C71 O7 K1 113.6(4) . . ?
C55 N1 K1 108.9(4) . . ?
C61 N1 K1 110.1(4) . . ?
C61 N1 C55 109.4(6) . . ?
C61 N1 C67 110.8(5) . . ?
C67 N1 K1 107.6(4) . . ?
C67 N1 C55 109.9(5) . . ?
C60 N2 K1 108.5(4) . . ?
C60 N2 C66 109.7(5) . . ?
C60 N2 C72 111.8(6) . . ?
C66 N2 K1 106.6(4) . . ?
C72 N2 K1 111.8(4) . . ?
C72 N2 C66 108.4(6) . . ?
P1 C1 Y1 92.7(2) . . ?
P2 C1 Y1 93.3(2) . . ?
P2 C1 P1 121.0(3) . . ?
C3 C2 P1 121.9(4) . . ?
C7 C2 P1 119.6(4) . . ?
C7 C2 C3 118.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 122.5(6) . . ?
C10 C8 P1 117.3(4) . . ?
C10 C8 C9 120.0(6) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C11 117.8(7) . . ?
C11 C9 H9 121.1 . . ?
C8 C10 H10 119.6 . . ?
C8 C10 C12 120.8(7) . . ?
C12 C10 H10 119.6 . . ?
C9 C11 H11 119.3 . . ?
C13 C11 C9 121.4(7) . . ?
C13 C11 H11 119.3 . . ?
C10 C12 H12 120.3 . . ?
C13 C12 C10 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C13 C12 120.6(7) . . ?
C11 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P2 120.8(5) . . ?
C19 C14 P2 120.6(4) . . ?
C19 C14 C15 118.5(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(6) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P2 119.5(5) . . ?
C25 C20 P2 121.6(5) . . ?
C25 C20 C21 118.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.6(7) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
P3 C26 Y1 102.2(3) . . ?
P3 C26 P4 146.4(4) . . ?
P4 C26 Y1 102.5(3) . . ?
C28 C27 P3 118.8(4) . . ?
C32 C27 P3 123.9(5) . . ?
C32 C27 C28 117.2(6) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(6) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.1 . . ?
C31 C32 C27 121.7(6) . . ?
C31 C32 H32 119.1 . . ?
C34 C33 P3 124.5(4) . . ?
C34 C33 C38 118.4(5) . . ?
C38 C33 P3 117.1(5) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.4(6) . . ?
C37 C38 H38 120.3 . . ?
C40 C39 P4 119.1(4) . . ?
C40 C39 C44 118.0(6) . . ?
C44 C39 P4 122.8(5) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.6(6) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P4 121.1(5) . . ?
C46 C45 C50 118.0(6) . . ?
C50 C45 P4 120.6(6) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(8) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(9) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.1(8) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(9) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 121.3(9) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O1 C51 H51A 110.3 . . ?
O1 C51 H51B 110.3 . . ?
O1 C51 C52 107.0(6) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 C51 106.5(6) . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C52 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
C52 C53 C54 104.3(6) . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
O1 C54 C53 106.7(6) . . ?
O1 C54 H54A 110.4 . . ?
O1 C54 H54B 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
N1 C55 H55A 108.7 . . ?
N1 C55 H55B 108.7 . . ?
N1 C55 C56 114.3(5) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
O2 C56 C55 108.1(6) . . ?
O2 C56 H56A 110.1 . . ?
O2 C56 H56B 110.1 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O2 C57 H57A 110.0 . . ?
O2 C57 H57B 110.0 . . ?
O2 C57 C58 108.5(6) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
O3 C58 C57 108.7(6) . . ?
O3 C58 H58A 110.0 . . ?
O3 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
O3 C59 H59A 109.8 . . ?
O3 C59 H59B 109.8 . . ?
O3 C59 C60 109.6(6) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
N2 C60 C59 114.0(5) . . ?
N2 C60 H60A 108.8 . . ?
N2 C60 H60B 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N1 C61 H61A 109.0 . . ?
N1 C61 H61B 109.0 . . ?
N1 C61 C62 112.8(6) . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
O4 C62 C61 108.1(6) . . ?
O4 C62 H62A 110.1 . . ?
O4 C62 H62B 110.1 . . ?
C61 C62 H62A 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
O4 C63 H63A 109.9 . . ?
O4 C63 H63B 109.9 . . ?
O4 C63 C64 108.9(5) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O5 C64 C63 110.1(6) . . ?
O5 C64 H64A 109.6 . . ?
O5 C64 H64B 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
O5 C65 H65A 109.7 . . ?
O5 C65 H65B 109.7 . . ?
O5 C65 C66 110.1(5) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
N2 C66 C65 115.3(6) . . ?
N2 C66 H66A 108.4 . . ?
N2 C66 H66B 108.4 . . ?
C65 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
N1 C67 H67A 108.7 . . ?
N1 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 N1 114.4(5) . . ?
C68 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
O6 C68 C67 110.7(6) . . ?
O6 C68 H68A 109.5 . . ?
O6 C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
O6 C69 H69A 110.1 . . ?
O6 C69 H69B 110.1 . . ?
O6 C69 C70 107.9(6) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O7 C70 C69 109.7(6) . . ?
O7 C70 H70A 109.7 . . ?
O7 C70 H70B 109.7 . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
O7 C71 H71A 110.1 . . ?
O7 C71 H71B 110.1 . . ?
O7 C71 C72 108.2(6) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
N2 C72 C71 114.1(7) . . ?
N2 C72 H72A 108.7 . . ?
N2 C72 H72B 108.7 . . ?
C71 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C73A O8A C76A 107.8(14) . . ?
O8A C73A H73A 110.5 . . ?
O8A C73A H73B 110.5 . . ?
O8A C73A C74A 106.1(13) . . ?
H73A C73A H73B 108.7 . . ?
C74A C73A H73A 110.5 . . ?
C74A C73A H73B 110.5 . . ?
C73A C74A H74A 111.4 . . ?
C73A C74A H74B 111.4 . . ?
C73A C74A C75A 101.7(13) . . ?
H74A C74A H74B 109.3 . . ?
C75A C74A H74A 111.4 . . ?
C75A C74A H74B 111.4 . . ?
C74A C75A H75A 110.9 . . ?
C74A C75A H75B 110.9 . . ?
H75A C75A H75B 108.9 . . ?
C76A C75A C74A 104.4(15) . . ?
C76A C75A H75A 110.9 . . ?
C76A C75A H75B 110.9 . . ?
O8A C76A C75A 107.5(14) . . ?
O8A C76A H76A 110.2 . . ?
O8A C76A H76B 110.2 . . ?
C75A C76A H76A 110.2 . . ?
C75A C76A H76B 110.2 . . ?
H76A C76A H76B 108.5 . . ?
C76 O8 C73 103(3) . . ?
O8 C73 H73C 107.8 . . ?
O8 C73 H73D 107.8 . . ?
O8 C73 C74 118(3) . . ?
H73C C73 H73D 107.1 . . ?
C74 C73 H73C 107.8 . . ?
C74 C73 H73D 107.8 . . ?
C73 C74 H74C 113.1 . . ?
C73 C74 H74D 113.1 . . ?
C73 C74 C75 93(3) . . ?
H74C C74 H74D 110.4 . . ?
C75 C74 H74C 113.1 . . ?
C75 C74 H74D 113.1 . . ?
C74 C75 H75C 109.4 . . ?
C74 C75 H75D 109.4 . . ?
H75C C75 H75D 108.0 . . ?
C76 C75 C74 111(3) . . ?
C76 C75 H75C 109.4 . . ?
C76 C75 H75D 109.4 . . ?
O8 C76 C75 104(4) . . ?
O8 C76 H76C 111.0 . . ?
O8 C76 H76D 111.0 . . ?
C75 C76 H76C 111.0 . . ?
C75 C76 H76D 111.0 . . ?
H76C C76 H76D 109.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 98.549
_oxdiff_exptl_absorpt_empirical_full_min 0.541
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2Y
_database_code_depnum_ccdc_archive 'CCDC 2051324'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   rstl33
_manchester_internal_STL_name    YLTH5
_manchester_internal_STL_number  380
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   11/04/2017
_manchester_internal_process_date 12/04/2017
_manchester_internal_process_user LTH/AW
_manchester_internal_solution_date 12/04/2017
_manchester_internal_solution_user LTH/AW
_manchester_internal_refinement_date 12/04/2017
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 12/04/2017
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 13/04/2017
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT910_2Y                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 55 Note
RESPONSE: Mising reflections at low angle are due to blocking
by the beamstop.
;
_audit_creation_date             2017-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 P4 S4 Y, C66 H80 K2 O8 P4 S4 Y'
_chemical_formula_sum            'C116 H120 K2 O8 P8 S8 Y2'
_chemical_formula_weight         2402.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Y2 S8 P8 K2 C116 H120'
_chemical_oxdiff_usercomment     'LTH/STL YLTH5 '
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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 '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'
Y Y -2.7962 3.5667 '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                   13.4728(4)
_cell_length_b                   20.8633(5)
_cell_length_c                   22.1735(4)
_cell_angle_alpha                71.523(2)
_cell_angle_beta                 79.315(2)
_cell_angle_gamma                84.386(2)
_cell_volume                     5803.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1840
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -23 10 0.0724
19 2 9 0.1592
-19 -2 -9 0.1592
3 -17 -28 0.0523
0 23 -10 0.0181
4 21 28 0.0934
9 -17 16 0.1113
-12 15 -13 0.0879
-1 18 29 0.0667
-1 0 29 0.0703
3 -27 -16 0.0739
18 -4 1 0.1487

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0201 -22.9852 9.9831 -0.3356 -0.9208 -0.0897
18.9864 1.9862 8.9839 -0.0520 -0.1788 0.9897
-18.9864 -1.9862 -8.9839 0.0520 0.1788 -0.9897
2.9898 -16.9943 -27.9907 0.9440 -0.3452 0.0688
0.0201 22.9852 -9.9831 0.3356 0.9208 0.0897
4.0084 20.9870 27.9884 -0.8537 0.4293 0.3075
8.9771 -16.9946 15.9766 -0.4147 -0.8433 0.4009
-11.9771 14.9982 -12.9777 0.2781 0.7665 -0.5618
-0.9906 17.9924 28.9893 -0.9509 0.3539 0.0387
-1.0049 0.0033 28.9813 -0.9583 -0.2870 -0.0358
2.9796 -26.9872 -16.0031 0.5486 -0.8235 0.0340
17.9839 -4.0102 0.9871 0.1938 -0.3026 0.9092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98260
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   9.00   0.50    2.50    --    5.00 -38.00 -90.00   76
  2  ω    -77.00 -52.00   0.50    2.50    --    5.00 -38.00-180.00   50
  3  ω    -96.00   4.00   0.50    2.50    --   -7.30 -38.00   0.00  200
  4  ω    -46.00  50.00   0.50    2.50    --   -7.30  38.00 -90.00  192
  5  ω    -34.00  25.00   0.50    2.50    --   -7.30  76.00 120.00  118
  6  ω     38.00  81.00   0.50    2.50    --   -7.30  76.00 120.00   86
  7  ω    -73.00  24.00   0.50    2.50    --   -7.30 -76.00 120.00  194
  8  ω    -94.00   1.00   0.50    2.50    --   -7.30 -57.00 -90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126579000
_diffrn_orient_matrix_UB_12      0.0004174000
_diffrn_orient_matrix_UB_13      -0.0326274000
_diffrn_orient_matrix_UB_21      -0.0083211000
_diffrn_orient_matrix_UB_22      0.0356399000
_diffrn_orient_matrix_UB_23      -0.0101958000
_diffrn_orient_matrix_UB_31      0.0514387000
_diffrn_orient_matrix_UB_32      0.0040953000
_diffrn_orient_matrix_UB_33      0.0005493000
_diffrn_oxdiff_ac3_digest_frames 
;
013b10fe118c7af15fa518209d6f61668101106cb84
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0150e05d587a703ce643be22e55c9158fd25ad
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20852
_reflns_number_total             28623
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         28623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.064
_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)+(0.0626P)²+8.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1486
_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
2.a Secondary CH2 refined with riding coordinates:
 C102(H10D,H10E), C103(H10F,H10G), C106(H10N,H10O), C107(H10P,H10Q), C110(H11A,
 H11B), C111(H11C,H11D), C114(H11K,H11L), C115(H11M,H11N)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79),
  C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96), C97(H97),
  C98(H98), C99(H99), C100(H100)
2.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C104(H10H,H10I,H10J), C105(H10K,H10L,H10M), C108(H10R,
 H10S,H10T), C109(H10U,H10V,H10W), C112(H11E,H11F,H11G), C113(H11H,H11I,H11J),
 C116(H11O,H11P,H11Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y1 Y 0.50787(3) 0.24586(2) 0.97382(2) 0.01701(9) Uani 1 1 d . . . . .
S1 S 0.62992(7) 0.35741(5) 0.93222(5) 0.0230(2) Uani 1 1 d . . . . .
S2 S 0.52728(7) 0.10601(5) 1.01705(5) 0.0200(2) Uani 1 1 d . . . . .
S3 S 0.40598(7) 0.28922(5) 0.87007(5) 0.0228(2) Uani 1 1 d . . . . .
S4 S 0.48018(7) 0.25912(5) 1.09605(5) 0.0208(2) Uani 1 1 d . . . . .
P1 P 0.73664(7) 0.28092(5) 0.93804(5) 0.01668(19) Uani 1 1 d . . . . .
P2 P 0.67489(7) 0.12865(5) 0.98558(5) 0.01557(19) Uani 1 1 d . . . . .
P3 P 0.28667(7) 0.28243(5) 0.94352(4) 0.01644(19) Uani 1 1 d . . . . .
P4 P 0.33543(7) 0.27399(5) 1.07843(4) 0.01585(19) Uani 1 1 d . . . . .
C1 C 0.6818(3) 0.21026(19) 0.94526(18) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.8313(3) 0.30743(19) 0.86541(18) 0.0194(8) Uani 1 1 d . . . . .
C3 C 0.9032(3) 0.3543(2) 0.85865(19) 0.0240(8) Uani 1 1 d . . . . .
H3 H 0.903048 0.373590 0.892138 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9748(3) 0.3726(2) 0.8032(2) 0.0300(10) Uani 1 1 d . . . . .
H4 H 1.023324 0.404531 0.798976 0.036 Uiso 1 1 calc R . . . .
C5 C 0.9763(3) 0.3451(2) 0.7544(2) 0.0343(11) Uani 1 1 d . . . . .
H5 H 1.026236 0.357391 0.716863 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9045(3) 0.2992(3) 0.7601(2) 0.0336(10) Uani 1 1 d . . . . .
H6 H 0.904783 0.280497 0.726112 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8325(3) 0.2806(2) 0.81512(19) 0.0254(9) Uani 1 1 d . . . . .
H7 H 0.783385 0.249307 0.818671 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8091(3) 0.27851(19) 1.00102(18) 0.0192(8) Uani 1 1 d . . . . .
C9 C 0.7826(3) 0.3186(2) 1.04084(19) 0.0235(8) Uani 1 1 d . . . . .
H9 H 0.725607 0.349315 1.035673 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8394(3) 0.3143(2) 1.08875(19) 0.0292(9) Uani 1 1 d . . . . .
H10 H 0.821580 0.342588 1.115595 0.035 Uiso 1 1 calc R . . . .
C11 C 0.9212(3) 0.2692(2) 1.09731(19) 0.0261(9) Uani 1 1 d . . . . .
H11 H 0.959629 0.266362 1.129985 0.031 Uiso 1 1 calc R . . . .
C12 C 0.9473(3) 0.2280(2) 1.05813(19) 0.0248(9) Uani 1 1 d . . . . .
H12 H 1.003025 0.196352 1.064328 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8918(3) 0.2330(2) 1.00977(19) 0.0208(8) Uani 1 1 d . . . . .
H13 H 0.910477 0.205141 0.982521 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7312(3) 0.07532(19) 0.93599(18) 0.0186(8) Uani 1 1 d . . . . .
C15 C 0.8187(3) 0.0959(2) 0.89224(18) 0.0225(8) Uani 1 1 d . . . . .
H15 H 0.848575 0.136238 0.889805 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8632(3) 0.0581(2) 0.8519(2) 0.0294(10) Uani 1 1 d . . . . .
H16 H 0.923316 0.072484 0.822261 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8194(3) -0.0004(2) 0.8552(2) 0.0313(10) Uani 1 1 d . . . . .
H17 H 0.849459 -0.026309 0.827738 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7320(3) -0.0212(2) 0.89846(19) 0.0270(9) Uani 1 1 d . . . . .
H18 H 0.701739 -0.061192 0.900296 0.032 Uiso 1 1 calc R . . . .
C19 C 0.6883(3) 0.0161(2) 0.93922(19) 0.0232(8) Uani 1 1 d . . . . .
H19 H 0.628984 0.001168 0.969388 0.028 Uiso 1 1 calc R . . . .
C20 C 0.7418(3) 0.10157(19) 1.05462(18) 0.0186(8) Uani 1 1 d . . . . .
C21 C 0.8319(3) 0.06285(19) 1.05522(19) 0.0212(8) Uani 1 1 d . . . . .
H21 H 0.857825 0.045893 1.020126 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8845(3) 0.0486(2) 1.1068(2) 0.0277(9) Uani 1 1 d . . . . .
H22 H 0.946229 0.022380 1.106677 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8470(3) 0.0727(2) 1.1579(2) 0.0286(9) Uani 1 1 d . . . . .
H23 H 0.882620 0.062933 1.193174 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7567(3) 0.1114(2) 1.1581(2) 0.0286(9) Uani 1 1 d . . . . .
H24 H 0.730806 0.127856 1.193478 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7047(3) 0.1259(2) 1.10683(19) 0.0228(8) Uani 1 1 d . . . . .
H25 H 0.643307 0.152506 1.107082 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3267(3) 0.25221(19) 1.01424(17) 0.0169(7) Uani 1 1 d . . . . .
C27 C 0.2164(3) 0.3635(2) 0.92867(17) 0.0196(8) Uani 1 1 d . . . . .
C28 C 0.2635(3) 0.4234(2) 0.8917(2) 0.0274(9) Uani 1 1 d . . . . .
H28 H 0.331759 0.421926 0.871107 0.033 Uiso 1 1 calc R . . . .
C29 C 0.2108(4) 0.4852(2) 0.8852(2) 0.0350(10) Uani 1 1 d . . . . .
H29 H 0.243235 0.525829 0.859980 0.042 Uiso 1 1 calc R . . . .
C30 C 0.1117(3) 0.4881(2) 0.9149(2) 0.0325(10) Uani 1 1 d . . . . .
H30 H 0.075849 0.530461 0.910048 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0651(3) 0.4293(2) 0.9515(2) 0.0326(10) Uani 1 1 d . . . . .
H31 H -0.002893 0.431271 0.972425 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1165(3) 0.3673(2) 0.9582(2) 0.0294(9) Uani 1 1 d . . . . .
H32 H 0.083159 0.327001 0.983281 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2002(3) 0.2254(2) 0.93476(18) 0.0195(8) Uani 1 1 d . . . . .
C34 C 0.1414(3) 0.2443(2) 0.88574(18) 0.0225(8) Uani 1 1 d . . . . .
H34 H 0.144373 0.288628 0.856091 0.027 Uiso 1 1 calc R . . . .
C35 C 0.0786(3) 0.1979(2) 0.8804(2) 0.0260(9) Uani 1 1 d . . . . .
H35 H 0.037801 0.211229 0.847510 0.031 Uiso 1 1 calc R . . . .
C36 C 0.0747(3) 0.1332(2) 0.9221(2) 0.0268(9) Uani 1 1 d . . . . .
H36 H 0.032054 0.101794 0.917705 0.032 Uiso 1 1 calc R . . . .
C37 C 0.1333(3) 0.1139(2) 0.9706(2) 0.0304(10) Uani 1 1 d . . . . .
H37 H 0.131052 0.069167 0.999550 0.036 Uiso 1 1 calc R . . . .
C38 C 0.1959(3) 0.1603(2) 0.97674(19) 0.0221(8) Uani 1 1 d . . . . .
H38 H 0.235782 0.146991 1.010141 0.026 Uiso 1 1 calc R . . . .
C39 C 0.2959(3) 0.36128(19) 1.07355(17) 0.0179(8) Uani 1 1 d . . . . .
C40 C 0.3609(3) 0.4124(2) 1.03802(19) 0.0225(8) Uani 1 1 d . . . . .
H40 H 0.426290 0.401090 1.018364 0.027 Uiso 1 1 calc R . . . .
C41 C 0.3323(3) 0.4792(2) 1.03074(19) 0.0266(9) Uani 1 1 d . . . . .
H41 H 0.378396 0.513482 1.006928 0.032 Uiso 1 1 calc R . . . .
C42 C 0.2366(3) 0.4968(2) 1.0579(2) 0.0274(9) Uani 1 1 d . . . . .
H42 H 0.216406 0.542842 1.052963 0.033 Uiso 1 1 calc R . . . .
C43 C 0.1717(3) 0.4462(2) 1.0921(2) 0.0349(10) Uani 1 1 d . . . . .
H43 H 0.105724 0.457776 1.110698 0.042 Uiso 1 1 calc R . . . .
C44 C 0.1997(3) 0.3789(2) 1.1003(2) 0.0297(10) Uani 1 1 d . . . . .
H44 H 0.153296 0.344833 1.124189 0.036 Uiso 1 1 calc R . . . .
C45 C 0.2571(3) 0.22536(18) 1.15179(17) 0.0178(7) Uani 1 1 d . . . . .
C46 C 0.1747(3) 0.1919(2) 1.14776(19) 0.0220(8) Uani 1 1 d . . . . .
H46 H 0.159607 0.194592 1.106833 0.026 Uiso 1 1 calc R . . . .
C47 C 0.1150(3) 0.1547(2) 1.2038(2) 0.0262(9) Uani 1 1 d . . . . .
H47 H 0.058237 0.132755 1.200987 0.031 Uiso 1 1 calc R . . . .
C48 C 0.1379(3) 0.1493(2) 1.2636(2) 0.0259(9) Uani 1 1 d . . . . .
H48 H 0.097346 0.123410 1.301757 0.031 Uiso 1 1 calc R . . . .
C49 C 0.2201(3) 0.1820(2) 1.26771(19) 0.0269(9) Uani 1 1 d . . . . .
H49 H 0.235870 0.178142 1.308759 0.032 Uiso 1 1 calc R . . . .
C50 C 0.2789(3) 0.2198(2) 1.21275(18) 0.0223(8) Uani 1 1 d . . . . .
H50 H 0.334674 0.242356 1.216087 0.027 Uiso 1 1 calc R . . . .
Y2 Y 0.44717(3) 0.74890(2) 0.52536(2) 0.01762(9) Uani 1 1 d . . . . .
K1 K 0.51274(7) 0.89551(4) 0.32209(4) 0.02679(19) Uani 1 1 d . . . . .
K2 K 0.43995(9) 0.57386(5) 0.70676(5) 0.0368(2) Uani 1 1 d . . . . .
S5 S 0.50599(7) 0.73220(5) 0.40460(5) 0.0205(2) Uani 1 1 d . . . . .
S6 S 0.51969(7) 0.73762(5) 0.63690(5) 0.0226(2) Uani 1 1 d . . . . .
S7 S 0.39930(7) 0.88679(5) 0.48036(5) 0.0214(2) Uani 1 1 d . . . . .
S8 S 0.35873(7) 0.62474(5) 0.57299(5) 0.01889(19) Uani 1 1 d . . . . .
P5 P 0.64296(7) 0.72064(5) 0.43520(5) 0.0168(2) Uani 1 1 d . . . . .
P6 P 0.65245(7) 0.72539(5) 0.57851(5) 0.0182(2) Uani 1 1 d . . . . .
P7 P 0.25775(7) 0.84898(5) 0.50853(5) 0.01637(19) Uani 1 1 d . . . . .
P8 P 0.23273(7) 0.68799(5) 0.56443(5) 0.01595(19) Uani 1 1 d . . . . .
O1 O 0.5739(2) 0.90286(14) 0.19606(13) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.3860(2) 0.84890(15) 0.25926(13) 0.0271(6) Uani 1 1 d . . . . .
O3 O 0.4356(2) 1.02364(15) 0.27715(14) 0.0311(7) Uani 1 1 d . . . . .
O4 O 0.5868(2) 0.99944(15) 0.35517(14) 0.0301(7) Uani 1 1 d . . . . .
O5 O 0.5731(3) 0.4650(2) 0.6941(2) 0.0597(11) Uani 1 1 d . . . . .
O6 O 0.3609(3) 0.45162(17) 0.71437(16) 0.0447(8) Uani 1 1 d . . . . .
O7 O 0.4761(3) 0.56029(16) 0.82063(15) 0.0387(8) Uani 1 1 d . . . . .
O8 O 0.3275(2) 0.65597(15) 0.78206(14) 0.0308(7) Uani 1 1 d . . . . .
C51 C 0.6279(3) 0.7301(2) 0.50679(18) 0.0197(8) Uani 1 1 d . . . . .
C52 C 0.7222(3) 0.78178(19) 0.37201(19) 0.0211(8) Uani 1 1 d . . . . .
C53 C 0.7295(3) 0.7853(2) 0.3076(2) 0.0304(10) Uani 1 1 d . . . . .
H53 H 0.697528 0.752838 0.296653 0.036 Uiso 1 1 calc R . . . .
C54 C 0.7824(3) 0.8352(3) 0.2596(2) 0.0389(12) Uani 1 1 d . . . . .
H54 H 0.787523 0.837029 0.215798 0.047 Uiso 1 1 calc R . . . .
C55 C 0.8281(3) 0.8829(2) 0.2756(3) 0.0425(12) Uani 1 1 d . . . . .
H55 H 0.863364 0.918116 0.242423 0.051 Uiso 1 1 calc R . . . .
C56 C 0.8230(3) 0.8797(2) 0.3388(2) 0.0383(11) Uani 1 1 d . . . . .
H56 H 0.855652 0.912148 0.349319 0.046 Uiso 1 1 calc R . . . .
C57 C 0.7699(3) 0.8289(2) 0.3878(2) 0.0273(9) Uani 1 1 d . . . . .
H57 H 0.766374 0.826523 0.431595 0.033 Uiso 1 1 calc R . . . .
C58 C 0.6980(3) 0.63808(19) 0.43346(18) 0.0200(8) Uani 1 1 d . . . . .
C59 C 0.7985(3) 0.6293(2) 0.40828(19) 0.0219(8) Uani 1 1 d . . . . .
H59 H 0.838237 0.667489 0.385630 0.026 Uiso 1 1 calc R . . . .
C60 C 0.8412(3) 0.5637(2) 0.4165(2) 0.0289(9) Uani 1 1 d . . . . .
H60 H 0.909966 0.557242 0.399040 0.035 Uiso 1 1 calc R . . . .
C61 C 0.7836(3) 0.5087(2) 0.4497(2) 0.0328(10) Uani 1 1 d . . . . .
H61 H 0.812815 0.464244 0.455712 0.039 Uiso 1 1 calc R . . . .
C62 C 0.6830(4) 0.5181(2) 0.4744(2) 0.0338(10) Uani 1 1 d . . . . .
H62 H 0.643004 0.479995 0.496693 0.041 Uiso 1 1 calc R . . . .
C63 C 0.6407(3) 0.5820(2) 0.4670(2) 0.0283(9) Uani 1 1 d . . . . .
H63 H 0.571967 0.587992 0.484863 0.034 Uiso 1 1 calc R . . . .
C64 C 0.7327(3) 0.79235(19) 0.57432(17) 0.0188(8) Uani 1 1 d . . . . .
C65 C 0.6926(3) 0.8577(2) 0.56273(18) 0.0218(8) Uani 1 1 d . . . . .
H65 H 0.622620 0.866386 0.560402 0.026 Uiso 1 1 calc R . . . .
C66 C 0.7531(3) 0.9111(2) 0.5544(2) 0.0300(9) Uani 1 1 d . . . . .
H66 H 0.725180 0.956049 0.545966 0.036 Uiso 1 1 calc R . . . .
C67 C 0.8554(3) 0.8977(2) 0.5587(2) 0.0302(10) Uani 1 1 d . . . . .
H67 H 0.896798 0.933851 0.554028 0.036 Uiso 1 1 calc R . . . .
C68 C 0.8969(3) 0.8337(2) 0.5694(2) 0.0294(10) Uani 1 1 d . . . . .
H68 H 0.966961 0.825513 0.571697 0.035 Uiso 1 1 calc R . . . .
C69 C 0.8362(3) 0.7801(2) 0.57709(19) 0.0247(9) Uani 1 1 d . . . . .
H69 H 0.865075 0.735439 0.584171 0.030 Uiso 1 1 calc R . . . .
C70 C 0.7164(3) 0.6482(2) 0.62227(19) 0.0239(8) Uani 1 1 d . . . . .
C71 C 0.7651(3) 0.6040(2) 0.5910(2) 0.0328(10) Uani 1 1 d . . . . .
H71 H 0.763570 0.612693 0.546495 0.039 Uiso 1 1 calc R . . . .
C72 C 0.8168(4) 0.5465(2) 0.6244(3) 0.0422(12) Uani 1 1 d . . . . .
H72 H 0.850905 0.516177 0.602527 0.051 Uiso 1 1 calc R . . . .
C73 C 0.8186(4) 0.5336(3) 0.6883(3) 0.0501(14) Uani 1 1 d . . . . .
H73 H 0.854338 0.494398 0.710715 0.060 Uiso 1 1 calc R . . . .
C74 C 0.7693(4) 0.5769(3) 0.7209(3) 0.0514(14) Uani 1 1 d . . . . .
H74 H 0.770683 0.567295 0.765537 0.062 Uiso 1 1 calc R . . . .
C75 C 0.7172(4) 0.6348(3) 0.6883(2) 0.0406(11) Uani 1 1 d . . . . .
H75 H 0.682763 0.664773 0.710537 0.049 Uiso 1 1 calc R . . . .
C76 C 0.2664(3) 0.76664(19) 0.54144(17) 0.0172(7) Uani 1 1 d . . . . .
C77 C 0.1928(3) 0.87820(19) 0.43859(18) 0.0204(8) Uani 1 1 d . . . . .
C78 C 0.2218(3) 0.9334(2) 0.38589(19) 0.0239(8) Uani 1 1 d . . . . .
H78 H 0.275289 0.959706 0.386177 0.029 Uiso 1 1 calc R . . . .
C79 C 0.1735(3) 0.9506(2) 0.3327(2) 0.0300(10) Uani 1 1 d . . . . .
H79 H 0.193440 0.988853 0.296825 0.036 Uiso 1 1 calc R . . . .
C80 C 0.0956(3) 0.9119(2) 0.3319(2) 0.0297(10) Uani 1 1 d . . . . .
H80 H 0.063506 0.923133 0.294938 0.036 Uiso 1 1 calc R . . . .
C81 C 0.0650(3) 0.8572(2) 0.3846(2) 0.0276(9) Uani 1 1 d . . . . .
H81 H 0.010870 0.831299 0.384469 0.033 Uiso 1 1 calc R . . . .
C82 C 0.1134(3) 0.8403(2) 0.4378(2) 0.0232(8) Uani 1 1 d . . . . .
H82 H 0.092564 0.802575 0.473980 0.028 Uiso 1 1 calc R . . . .
C83 C 0.1893(3) 0.89098(19) 0.56557(18) 0.0182(8) Uani 1 1 d . . . . .
C84 C 0.1173(3) 0.9426(2) 0.55056(19) 0.0227(8) Uani 1 1 d . . . . .
H84 H 0.100870 0.957937 0.508295 0.027 Uiso 1 1 calc R . . . .
C85 C 0.0685(3) 0.9724(2) 0.59630(19) 0.0248(9) Uani 1 1 d . . . . .
H85 H 0.019597 1.008283 0.585211 0.030 Uiso 1 1 calc R . . . .
C86 C 0.0911(3) 0.9497(2) 0.65804(19) 0.0250(9) Uani 1 1 d . . . . .
H86 H 0.057602 0.970039 0.689503 0.030 Uiso 1 1 calc R . . . .
C87 C 0.1621(4) 0.8978(2) 0.6740(2) 0.0361(11) Uani 1 1 d . . . . .
H87 H 0.177254 0.881892 0.716587 0.043 Uiso 1 1 calc R . . . .
C88 C 0.2113(3) 0.8687(2) 0.6278(2) 0.0310(10) Uani 1 1 d . . . . .
H88 H 0.260720 0.833167 0.638812 0.037 Uiso 1 1 calc R . . . .
C89 C 0.1676(3) 0.66787(19) 0.50841(18) 0.0182(8) Uani 1 1 d . . . . .
C90 C 0.0647(3) 0.6559(2) 0.52173(19) 0.0251(9) Uani 1 1 d . . . . .
H90 H 0.026646 0.655762 0.562376 0.030 Uiso 1 1 calc R . . . .
C91 C 0.0178(3) 0.6442(3) 0.4759(2) 0.0376(11) Uani 1 1 d . . . . .
H91 H -0.052446 0.636283 0.485148 0.045 Uiso 1 1 calc R . . . .
C92 C 0.0727(3) 0.6441(3) 0.4167(2) 0.0379(11) Uani 1 1 d . . . . .
H92 H 0.040324 0.635470 0.385580 0.045 Uiso 1 1 calc R . . . .
C93 C 0.1746(3) 0.6564(2) 0.4027(2) 0.0318(10) Uani 1 1 d . . . . .
H93 H 0.212195 0.656700 0.361877 0.038 Uiso 1 1 calc R . . . .
C94 C 0.2216(3) 0.6682(2) 0.44830(19) 0.0244(9) Uani 1 1 d . . . . .
H94 H 0.291721 0.676755 0.438501 0.029 Uiso 1 1 calc R . . . .
C95 C 0.1457(3) 0.6628(2) 0.64020(18) 0.0199(8) Uani 1 1 d . . . . .
C96 C 0.0819(3) 0.7121(2) 0.65860(19) 0.0251(9) Uani 1 1 d . . . . .
H96 H 0.086150 0.758036 0.632532 0.030 Uiso 1 1 calc R . . . .
C97 C 0.0122(3) 0.6946(3) 0.7147(2) 0.0389(11) Uani 1 1 d . . . . .
H97 H -0.031789 0.728471 0.726854 0.047 Uiso 1 1 calc R . . . .
C98 C 0.0063(4) 0.6285(3) 0.7529(3) 0.0543(15) Uani 1 1 d . . . . .
H98 H -0.041757 0.616452 0.791449 0.065 Uiso 1 1 calc R . . . .
C99 C 0.0707(4) 0.5794(3) 0.7351(3) 0.0561(16) Uani 1 1 d . . . . .
H99 H 0.067680 0.533811 0.762076 0.067 Uiso 1 1 calc R . . . .
C100 C 0.1395(4) 0.5958(2) 0.6784(2) 0.0347(10) Uani 1 1 d . . . . .
H100 H 0.182024 0.561608 0.665821 0.042 Uiso 1 1 calc R . . . .
C101 C 0.6412(3) 0.9510(2) 0.1525(2) 0.0370(11) Uani 1 1 d . . . . .
H10A H 0.602409 0.989747 0.128298 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.684551 0.930285 0.122428 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.683187 0.966289 0.176484 0.056 Uiso 1 1 calc GR . . . .
C102 C 0.5067(3) 0.8830(2) 0.1630(2) 0.0297(9) Uani 1 1 d . . . . .
H10D H 0.546053 0.867985 0.127182 0.036 Uiso 1 1 calc R . . . .
H10E H 0.461833 0.922043 0.144611 0.036 Uiso 1 1 calc R . . . .
C103 C 0.4448(3) 0.8269(2) 0.2085(2) 0.0296(9) Uani 1 1 d . . . . .
H10F H 0.399682 0.812398 0.185277 0.036 Uiso 1 1 calc R . . . .
H10G H 0.489707 0.787798 0.226726 0.036 Uiso 1 1 calc R . . . .
C104 C 0.3154(3) 0.8004(2) 0.2981(2) 0.0323(10) Uani 1 1 d . . . . .
H10H H 0.351029 0.756706 0.314347 0.048 Uiso 1 1 calc GR . . . .
H10I H 0.266305 0.795708 0.272435 0.048 Uiso 1 1 calc GR . . . .
H10J H 0.280092 0.815154 0.334567 0.048 Uiso 1 1 calc GR . . . .
C105 C 0.4015(4) 1.0405(3) 0.2163(2) 0.0422(12) Uani 1 1 d . . . . .
H10K H 0.458491 1.055561 0.181373 0.063 Uiso 1 1 calc GR . . . .
H10L H 0.349118 1.076955 0.213474 0.063 Uiso 1 1 calc GR . . . .
H10M H 0.373522 1.000656 0.212417 0.063 Uiso 1 1 calc GR . . . .
C106 C 0.4890(4) 1.0763(2) 0.2826(3) 0.0421(12) Uani 1 1 d . . . . .
H10N H 0.445839 1.118325 0.275915 0.051 Uiso 1 1 calc R . . . .
H10O H 0.550290 1.085005 0.249244 0.051 Uiso 1 1 calc R . . . .
C107 C 0.5183(4) 1.0562(2) 0.3479(2) 0.0382(11) Uani 1 1 d . . . . .
H10P H 0.550234 1.094270 0.353406 0.046 Uiso 1 1 calc R . . . .
H10Q H 0.457335 1.044853 0.381309 0.046 Uiso 1 1 calc R . . . .
C108 C 0.6233(4) 0.9820(2) 0.4150(2) 0.0363(11) Uani 1 1 d . . . . .
H10R H 0.565981 0.977317 0.450258 0.054 Uiso 1 1 calc GR . . . .
H10S H 0.666120 1.017654 0.414384 0.054 Uiso 1 1 calc GR . . . .
H10T H 0.662934 0.939114 0.421384 0.054 Uiso 1 1 calc GR . . . .
C109 C 0.6233(6) 0.4103(4) 0.7391(3) 0.079(2) Uani 1 1 d . . . . .
H10U H 0.659324 0.429313 0.763680 0.119 Uiso 1 1 calc GR . . . .
H10V H 0.671593 0.385326 0.715094 0.119 Uiso 1 1 calc GR . . . .
H10W H 0.572743 0.379605 0.768853 0.119 Uiso 1 1 calc GR . . . .
C110 C 0.5248(6) 0.4413(4) 0.6544(3) 0.078(2) Uani 1 1 d . . . . .
H11A H 0.572000 0.409602 0.636983 0.094 Uiso 1 1 calc R . . . .
H11B H 0.508998 0.480078 0.617518 0.094 Uiso 1 1 calc R . . . .
C111 C 0.4274(5) 0.4055(3) 0.6898(3) 0.0554(15) Uani 1 1 d . . . . .
H11C H 0.395850 0.390622 0.659898 0.066 Uiso 1 1 calc R . . . .
H11D H 0.442368 0.365204 0.725583 0.066 Uiso 1 1 calc R . . . .
C112 C 0.2631(4) 0.4242(3) 0.7386(3) 0.0535(15) Uani 1 1 d . . . . .
H11E H 0.219730 0.453922 0.759784 0.080 Uiso 1 1 calc GR . . . .
H11F H 0.269432 0.379181 0.769739 0.080 Uiso 1 1 calc GR . . . .
H11G H 0.233116 0.420554 0.702818 0.080 Uiso 1 1 calc GR . . . .
C113 C 0.5215(4) 0.4995(3) 0.8577(2) 0.0455(13) Uani 1 1 d . . . . .
H11H H 0.535697 0.467300 0.832815 0.068 Uiso 1 1 calc GR . . . .
H11I H 0.475230 0.479675 0.897719 0.068 Uiso 1 1 calc GR . . . .
H11J H 0.584771 0.509577 0.867918 0.068 Uiso 1 1 calc GR . . . .
C114 C 0.4369(4) 0.6038(2) 0.8576(2) 0.0307(10) Uani 1 1 d . . . . .
H11K H 0.489729 0.611802 0.879683 0.037 Uiso 1 1 calc R . . . .
H11L H 0.379583 0.582757 0.890771 0.037 Uiso 1 1 calc R . . . .
C115 C 0.4019(3) 0.6693(2) 0.81392(19) 0.0247(9) Uani 1 1 d . . . . .
H11M H 0.372814 0.700108 0.839224 0.030 Uiso 1 1 calc R . . . .
H11N H 0.459666 0.691245 0.781835 0.030 Uiso 1 1 calc R . . . .
C116 C 0.2817(4) 0.7172(3) 0.7464(2) 0.0392(12) Uani 1 1 d . . . . .
H11O H 0.334148 0.746073 0.716381 0.059 Uiso 1 1 calc GR . . . .
H11P H 0.244535 0.740725 0.776051 0.059 Uiso 1 1 calc GR . . . .
H11Q H 0.234880 0.706824 0.722087 0.059 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
Y1 S1 2.7923(10) . ?
Y1 S2 2.7697(10) . ?
Y1 S3 2.7574(10) . ?
Y1 S4 2.7643(10) . ?
Y1 C1 2.420(3) . ?
Y1 C26 2.445(3) . ?
S1 P1 2.0298(13) . ?
S2 P2 2.0310(13) . ?
S3 P3 2.0455(13) . ?
S4 P4 2.0345(12) . ?
P1 C1 1.662(4) . ?
P1 C2 1.827(4) . ?
P1 C8 1.832(4) . ?
P2 C1 1.656(4) . ?
P2 C14 1.823(4) . ?
P2 C20 1.827(4) . ?
P3 C26 1.664(4) . ?
P3 C27 1.821(4) . ?
P3 C33 1.820(4) . ?
P4 C26 1.652(4) . ?
P4 C39 1.822(4) . ?
P4 C45 1.821(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C19 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 C25 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.397(6) . ?
C27 C32 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(5) . ?
C33 C38 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 C44 1.389(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(5) . ?
C45 C50 1.403(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(6) . ?
C50 H50 0.9500 . ?
Y2 S5 2.7694(10) . ?
Y2 S6 2.7584(10) . ?
Y2 S7 2.7827(10) . ?
Y2 S8 2.7656(10) . ?
Y2 C51 2.407(3) . ?
Y2 C76 2.405(3) . ?
K1 S5 3.3184(13) . ?
K1 S7 3.5138(13) . ?
K1 O1 2.722(3) . ?
K1 O2 2.805(3) . ?
K1 O3 2.715(3) . ?
K1 O4 2.818(3) . ?
K2 S6 3.4603(15) . ?
K2 S8 3.1783(13) . ?
K2 O5 2.805(4) . ?
K2 O6 2.803(3) . ?
K2 O7 2.583(3) . ?
K2 O8 2.896(3) . ?
S5 P5 2.0488(13) . ?
S6 P6 2.0499(14) . ?
S7 P7 2.0468(13) . ?
S8 P8 2.0449(13) . ?
P5 C51 1.634(4) . ?
P5 C52 1.819(4) . ?
P5 C58 1.817(4) . ?
P6 C51 1.655(4) . ?
P6 C64 1.818(4) . ?
P6 C70 1.823(4) . ?
P7 C76 1.642(4) . ?
P7 C77 1.828(4) . ?
P7 C83 1.825(4) . ?
P8 C76 1.639(4) . ?
P8 C89 1.815(4) . ?
P8 C95 1.817(4) . ?
O1 C101 1.415(5) . ?
O1 C102 1.428(5) . ?
O2 C103 1.424(5) . ?
O2 C104 1.415(5) . ?
O3 C105 1.433(5) . ?
O3 C106 1.418(5) . ?
O4 C107 1.414(5) . ?
O4 C108 1.426(5) . ?
O5 C109 1.461(8) . ?
O5 C110 1.412(8) . ?
O6 C111 1.416(6) . ?
O6 C112 1.430(6) . ?
O7 C113 1.426(5) . ?
O7 C114 1.411(5) . ?
O8 C115 1.422(4) . ?
O8 C116 1.422(5) . ?
C52 C53 1.393(6) . ?
C52 C57 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(5) . ?
C58 C63 1.390(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.402(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 C69 1.402(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.362(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.399(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.370(6) . ?
C70 C75 1.403(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.360(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(7) . ?
C75 H75 0.9500 . ?
C77 C78 1.382(6) . ?
C77 C82 1.397(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.391(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.379(5) . ?
C83 C88 1.387(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.376(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.386(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(5) . ?
C89 C94 1.393(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.385(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.384(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.380(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.384(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.388(5) . ?
C95 C100 1.387(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.381(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.384(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(7) . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 C103 1.487(6) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 C107 1.490(7) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.528(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C115 1.494(6) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 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
S2 Y1 S1 139.11(3) . . ?
S3 Y1 S1 94.65(3) . . ?
S3 Y1 S2 111.04(3) . . ?
S3 Y1 S4 136.16(3) . . ?
S4 Y1 S1 87.79(3) . . ?
S4 Y1 S2 94.12(3) . . ?
C1 Y1 S1 70.28(9) . . ?
C1 Y1 S2 70.55(9) . . ?
C1 Y1 S3 112.98(9) . . ?
C1 Y1 S4 109.00(9) . . ?
C1 Y1 C26 166.01(13) . . ?
C26 Y1 S1 123.35(9) . . ?
C26 Y1 S2 95.46(9) . . ?
C26 Y1 S3 71.42(8) . . ?
C26 Y1 S4 70.92(8) . . ?
P1 S1 Y1 79.40(4) . . ?
P2 S2 Y1 80.03(4) . . ?
P3 S3 Y1 80.30(4) . . ?
P4 S4 Y1 79.44(4) . . ?
C1 P1 S1 109.09(13) . . ?
C1 P1 C2 113.27(18) . . ?
C1 P1 C8 116.89(18) . . ?
C2 P1 S1 106.62(13) . . ?
C2 P1 C8 101.64(17) . . ?
C8 P1 S1 108.69(13) . . ?
C1 P2 S2 109.05(13) . . ?
C1 P2 C14 112.32(18) . . ?
C1 P2 C20 114.15(17) . . ?
C14 P2 S2 108.06(13) . . ?
C14 P2 C20 104.29(17) . . ?
C20 P2 S2 108.72(13) . . ?
C26 P3 S3 110.07(13) . . ?
C26 P3 C27 116.41(17) . . ?
C26 P3 C33 110.97(18) . . ?
C27 P3 S3 108.69(13) . . ?
C33 P3 S3 106.03(13) . . ?
C33 P3 C27 104.04(17) . . ?
C26 P4 S4 110.32(13) . . ?
C26 P4 C39 114.99(18) . . ?
C26 P4 C45 113.61(18) . . ?
C39 P4 S4 107.64(12) . . ?
C45 P4 S4 106.36(12) . . ?
C45 P4 C39 103.30(17) . . ?
P1 C1 Y1 98.67(17) . . ?
P2 C1 Y1 98.99(16) . . ?
P2 C1 P1 144.1(2) . . ?
C3 C2 P1 121.7(3) . . ?
C7 C2 P1 119.6(3) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 122.3(3) . . ?
C9 C8 C13 119.4(3) . . ?
C13 C8 P1 118.3(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P2 118.4(3) . . ?
C15 C14 C19 119.1(4) . . ?
C19 C14 P2 122.5(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 123.0(3) . . ?
C21 C20 C25 118.8(3) . . ?
C25 C20 P2 118.0(3) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
P3 C26 Y1 98.05(16) . . ?
P4 C26 Y1 97.19(15) . . ?
P4 C26 P3 141.3(2) . . ?
C28 C27 P3 120.9(3) . . ?
C32 C27 P3 120.2(3) . . ?
C32 C27 C28 118.7(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P3 122.4(3) . . ?
C38 C33 P3 118.5(3) . . ?
C38 C33 C34 119.1(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.6(4) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 P4 119.2(3) . . ?
C40 C39 C44 118.6(4) . . ?
C44 C39 P4 122.1(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.5(4) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(4) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 P4 119.9(3) . . ?
C46 C45 C50 119.1(3) . . ?
C50 C45 P4 121.1(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(4) . . ?
C49 C50 H50 119.8 . . ?
S5 Y2 S7 95.62(3) . . ?
S6 Y2 S5 141.91(3) . . ?
S6 Y2 S7 102.28(3) . . ?
S6 Y2 S8 94.71(3) . . ?
S8 Y2 S5 91.51(3) . . ?
S8 Y2 S7 141.63(3) . . ?
C51 Y2 S5 71.05(9) . . ?
C51 Y2 S6 71.35(9) . . ?
C51 Y2 S7 109.46(10) . . ?
C51 Y2 S8 108.52(10) . . ?
C76 Y2 S5 107.42(9) . . ?
C76 Y2 S6 110.13(9) . . ?
C76 Y2 S7 70.93(9) . . ?
C76 Y2 S8 70.96(9) . . ?
C76 Y2 C51 178.42(12) . . ?
S5 K1 S7 73.98(3) . . ?
O1 K1 S5 106.42(7) . . ?
O1 K1 S7 172.01(7) . . ?
O1 K1 O2 61.03(8) . . ?
O1 K1 O4 112.98(9) . . ?
O2 K1 S5 78.33(7) . . ?
O2 K1 S7 111.70(6) . . ?
O2 K1 O4 151.80(9) . . ?
O3 K1 S5 155.89(7) . . ?
O3 K1 S7 90.84(7) . . ?
O3 K1 O1 86.06(9) . . ?
O3 K1 O2 90.56(9) . . ?
O3 K1 O4 61.24(9) . . ?
O4 K1 S5 127.54(7) . . ?
O4 K1 S7 71.60(7) . . ?
S8 K2 S6 75.35(3) . . ?
O5 K2 S6 119.59(9) . . ?
O5 K2 S8 102.98(10) . . ?
O5 K2 O8 151.77(11) . . ?
O6 K2 S6 157.61(8) . . ?
O6 K2 S8 82.75(7) . . ?
O6 K2 O5 60.79(12) . . ?
O6 K2 O8 118.79(10) . . ?
O7 K2 S6 96.33(8) . . ?
O7 K2 S8 164.42(8) . . ?
O7 K2 O5 92.58(12) . . ?
O7 K2 O6 106.05(11) . . ?
O7 K2 O8 59.65(9) . . ?
O8 K2 S6 72.30(7) . . ?
O8 K2 S8 104.92(6) . . ?
Y2 S5 K1 96.51(3) . . ?
P5 S5 Y2 79.45(4) . . ?
P5 S5 K1 98.67(5) . . ?
Y2 S6 K2 91.67(3) . . ?
P6 S6 Y2 80.04(4) . . ?
P6 S6 K2 102.85(5) . . ?
Y2 S7 K1 91.98(3) . . ?
P7 S7 Y2 79.35(4) . . ?
P7 S7 K1 115.27(5) . . ?
Y2 S8 K2 97.81(3) . . ?
P8 S8 Y2 79.68(4) . . ?
P8 S8 K2 119.21(5) . . ?
C51 P5 S5 109.79(13) . . ?
C51 P5 C52 115.37(19) . . ?
C51 P5 C58 112.82(19) . . ?
C52 P5 S5 104.82(13) . . ?
C58 P5 S5 107.88(13) . . ?
C58 P5 C52 105.61(18) . . ?
C51 P6 S6 109.06(13) . . ?
C51 P6 C64 112.04(18) . . ?
C51 P6 C70 117.58(19) . . ?
C64 P6 S6 106.53(13) . . ?
C64 P6 C70 104.01(17) . . ?
C70 P6 S6 106.96(14) . . ?
C76 P7 S7 109.73(13) . . ?
C76 P7 C77 115.53(18) . . ?
C76 P7 C83 111.71(18) . . ?
C77 P7 S7 107.55(13) . . ?
C83 P7 S7 106.61(12) . . ?
C83 P7 C77 105.24(17) . . ?
C76 P8 S8 109.36(13) . . ?
C76 P8 C89 114.04(18) . . ?
C76 P8 C95 114.81(18) . . ?
C89 P8 S8 106.51(13) . . ?
C89 P8 C95 103.42(17) . . ?
C95 P8 S8 108.19(13) . . ?
C101 O1 K1 123.8(3) . . ?
C101 O1 C102 110.9(3) . . ?
C102 O1 K1 118.9(2) . . ?
C103 O2 K1 109.9(2) . . ?
C104 O2 K1 117.3(2) . . ?
C104 O2 C103 111.4(3) . . ?
C105 O3 K1 115.9(3) . . ?
C106 O3 K1 116.9(2) . . ?
C106 O3 C105 112.5(4) . . ?
C107 O4 K1 111.4(2) . . ?
C107 O4 C108 111.3(3) . . ?
C108 O4 K1 118.0(3) . . ?
C109 O5 K2 134.2(3) . . ?
C110 O5 K2 99.9(4) . . ?
C110 O5 C109 112.3(5) . . ?
C111 O6 K2 117.1(3) . . ?
C111 O6 C112 110.0(4) . . ?
C112 O6 K2 133.0(3) . . ?
C113 O7 K2 121.5(3) . . ?
C114 O7 K2 125.0(2) . . ?
C114 O7 C113 112.3(3) . . ?
C115 O8 K2 102.7(2) . . ?
C116 O8 K2 115.7(2) . . ?
C116 O8 C115 111.0(3) . . ?
P5 C51 Y2 99.69(16) . . ?
P5 C51 P6 159.6(2) . . ?
P6 C51 Y2 99.55(17) . . ?
C53 C52 P5 120.9(3) . . ?
C57 C52 P5 119.4(3) . . ?
C57 C52 C53 119.5(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.5(5) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.6(4) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 P5 121.7(3) . . ?
C59 C58 C63 119.9(4) . . ?
C63 C58 P5 117.7(3) . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.1(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 119.9(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C65 C64 P6 119.1(3) . . ?
C65 C64 C69 119.2(4) . . ?
C69 C64 P6 121.5(3) . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.9(4) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.1(4) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.1(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(4) . . ?
C69 C68 H68 120.1 . . ?
C64 C69 H69 120.1 . . ?
C68 C69 C64 119.9(4) . . ?
C68 C69 H69 120.1 . . ?
C71 C70 P6 120.7(3) . . ?
C71 C70 C75 119.9(4) . . ?
C75 C70 P6 119.5(3) . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(5) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.1(5) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 120.5 . . ?
C74 C75 C70 119.0(5) . . ?
C74 C75 H75 120.5 . . ?
P7 C76 Y2 99.84(17) . . ?
P8 C76 Y2 99.74(17) . . ?
P8 C76 P7 157.6(2) . . ?
C78 C77 P7 123.2(3) . . ?
C78 C77 C82 119.1(3) . . ?
C82 C77 P7 117.6(3) . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.5(4) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0(4) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(4) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.7(4) . . ?
C82 C81 H81 120.2 . . ?
C77 C82 H82 119.7 . . ?
C81 C82 C77 120.6(4) . . ?
C81 C82 H82 119.7 . . ?
C84 C83 P7 124.0(3) . . ?
C84 C83 C88 118.7(4) . . ?
C88 C83 P7 117.3(3) . . ?
C83 C84 H84 119.6 . . ?
C83 C84 C85 120.9(4) . . ?
C85 C84 H84 119.6 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.9(4) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(4) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.7(4) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 H88 119.6 . . ?
C87 C88 C83 120.8(4) . . ?
C87 C88 H88 119.6 . . ?
C90 C89 P8 122.6(3) . . ?
C94 C89 P8 118.5(3) . . ?
C94 C89 C90 118.8(3) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.3(4) . . ?
C92 C91 H91 119.8 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0(4) . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.1 . . ?
C92 C93 C94 119.8(4) . . ?
C94 C93 H93 120.1 . . ?
C89 C94 H94 119.6 . . ?
C93 C94 C89 120.9(4) . . ?
C93 C94 H94 119.6 . . ?
C96 C95 P8 118.5(3) . . ?
C100 C95 P8 121.7(3) . . ?
C100 C95 C96 119.8(4) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.2(4) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.2(4) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 120.2 . . ?
C97 C98 C99 119.6(5) . . ?
C99 C98 H98 120.2 . . ?
C98 C99 H99 119.6 . . ?
C100 C99 C98 120.9(5) . . ?
C100 C99 H99 119.6 . . ?
C95 C100 H100 120.4 . . ?
C99 C100 C95 119.2(4) . . ?
C99 C100 H100 120.4 . . ?
O1 C101 H10A 109.5 . . ?
O1 C101 H10B 109.5 . . ?
O1 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O1 C102 H10D 109.7 . . ?
O1 C102 H10E 109.7 . . ?
O1 C102 C103 109.8(3) . . ?
H10D C102 H10E 108.2 . . ?
C103 C102 H10D 109.7 . . ?
C103 C102 H10E 109.7 . . ?
O2 C103 C102 109.9(3) . . ?
O2 C103 H10F 109.7 . . ?
O2 C103 H10G 109.7 . . ?
C102 C103 H10F 109.7 . . ?
C102 C103 H10G 109.7 . . ?
H10F C103 H10G 108.2 . . ?
O2 C104 H10H 109.5 . . ?
O2 C104 H10I 109.5 . . ?
O2 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
O3 C105 H10K 109.5 . . ?
O3 C105 H10L 109.5 . . ?
O3 C105 H10M 109.5 . . ?
H10K C105 H10L 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
O3 C106 H10N 109.8 . . ?
O3 C106 H10O 109.8 . . ?
O3 C106 C107 109.4(4) . . ?
H10N C106 H10O 108.2 . . ?
C107 C106 H10N 109.8 . . ?
C107 C106 H10O 109.8 . . ?
O4 C107 C106 109.6(4) . . ?
O4 C107 H10P 109.8 . . ?
O4 C107 H10Q 109.8 . . ?
C106 C107 H10P 109.8 . . ?
C106 C107 H10Q 109.8 . . ?
H10P C107 H10Q 108.2 . . ?
O4 C108 H10R 109.5 . . ?
O4 C108 H10S 109.5 . . ?
O4 C108 H10T 109.5 . . ?
H10R C108 H10S 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
O5 C109 H10U 109.5 . . ?
O5 C109 H10V 109.5 . . ?
O5 C109 H10W 109.5 . . ?
H10U C109 H10V 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
O5 C110 H11A 109.0 . . ?
O5 C110 H11B 109.0 . . ?
O5 C110 C111 113.1(5) . . ?
H11A C110 H11B 107.8 . . ?
C111 C110 H11A 109.0 . . ?
C111 C110 H11B 109.0 . . ?
O6 C111 C110 108.2(4) . . ?
O6 C111 H11C 110.1 . . ?
O6 C111 H11D 110.1 . . ?
C110 C111 H11C 110.1 . . ?
C110 C111 H11D 110.1 . . ?
H11C C111 H11D 108.4 . . ?
O6 C112 H11E 109.5 . . ?
O6 C112 H11F 109.5 . . ?
O6 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
O7 C113 H11H 109.5 . . ?
O7 C113 H11I 109.5 . . ?
O7 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O7 C114 H11K 109.9 . . ?
O7 C114 H11L 109.9 . . ?
O7 C114 C115 108.9(3) . . ?
H11K C114 H11L 108.3 . . ?
C115 C114 H11K 109.9 . . ?
C115 C114 H11L 109.9 . . ?
O8 C115 C114 108.6(3) . . ?
O8 C115 H11M 110.0 . . ?
O8 C115 H11N 110.0 . . ?
C114 C115 H11M 110.0 . . ?
C114 C115 H11N 110.0 . . ?
H11M C115 H11N 108.4 . . ?
O8 C116 H11O 109.5 . . ?
O8 C116 H11P 109.5 . . ?
O8 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_5Dy
_database_code_depnum_ccdc_archive 'CCDC 2051330'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_nottingham_internal_coll_name   DYMGLG
_nottingham_internal_coll_number 15052
_nottingham_internal_coll_client MG/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '5.0000, 20.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxmjg
_nottingham_internal_coll_date   09/08/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 10/08/2015
_nottingham_internal_process_user pczmjg1
_nottingham_internal_solution_date 10/08/2015
_nottingham_internal_solution_user pczmjg1
_nottingham_internal_refinement_date 10/08/2015
_nottingham_internal_refinement_user pczmjg1
_nottingham_internal_self_archive_date 10/08/2015
_nottingham_internal_self_validation_date 10/08/2015
_nottingham_internal_self_validation_user pczmjg1
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Chemically equivalent 1,2 C-C distances in the toluene molecule
were restrained to be approximately equal.
;


_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H76 Dy N4 P4 Si4, C31 H40 K O7'
_chemical_formula_sum            'C93 H116 Dy K N4 O7 P4 Si4'
_chemical_formula_weight         1839.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H116 Dy K N4 O8 P4 Si4'
_chemical_oxdiff_usercomment     
'DYMGLG #15052 GVA675 FOR MG/STL IN FOMBLIN FILM ON MICROMOUNT'
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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.23949(14)
_cell_length_b                   23.5137(3)
_cell_length_c                   30.0645(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.5329(11)
_cell_angle_gamma                90
_cell_volume                     9278.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20482
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8670
_cell_measurement_theta_min      3.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3836
_exptl_crystal_size_max          0.2776
_exptl_crystal_size_mid          0.1959
_exptl_crystal_size_min          0.1158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.984
_diffrn_reflns_theta_min         3.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   57.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   88.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263    0.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263   45.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263    0.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -94.0000 -120.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0511333000
_diffrn_orient_matrix_UB_12      0.0427151000
_diffrn_orient_matrix_UB_13      -0.0347219000
_diffrn_orient_matrix_UB_21      0.1015770000
_diffrn_orient_matrix_UB_22      0.0075261000
_diffrn_orient_matrix_UB_23      -0.0191501000
_diffrn_orient_matrix_UB_31      -0.0288744000
_diffrn_orient_matrix_UB_32      -0.0491421000
_diffrn_orient_matrix_UB_33      -0.0331388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16808
_reflns_number_total             18298
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         18298
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+0.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1329
_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
2. Restrained distances
 C90-C89 \\sim C93-C92
 with sigma of 0.01
 C89-C88 \\sim C93-C88
 with sigma of 0.01
 C91-C90 \\sim C92-C91
 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C64(H64), C65(H65), C66(H66), C67(H67), C74(H74), C75(H75), C76(H76),
  C77(H77), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C87(H87A,H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.08063(2) 0.50456(2) 0.71551(2) 0.01823(6) Uani 1 1 d . . . . .
P1 P -0.06909(5) 0.40794(3) 0.68760(2) 0.01975(14) Uani 1 1 d . . . . .
P2 P -0.12877(5) 0.51575(3) 0.74712(2) 0.01981(14) Uani 1 1 d . . . . .
P3 P 0.22147(5) 0.58081(3) 0.66943(2) 0.02006(14) Uani 1 1 d . . . . .
P4 P 0.30148(5) 0.50625(3) 0.75885(2) 0.01878(14) Uani 1 1 d . . . . .
Si1 Si 0.11845(6) 0.36118(3) 0.65309(3) 0.02364(16) Uani 1 1 d . . . . .
Si2 Si -0.03722(6) 0.63369(3) 0.76380(3) 0.02330(16) Uani 1 1 d . . . . .
Si3 Si 0.03414(6) 0.57232(4) 0.60008(3) 0.02855(18) Uani 1 1 d . . . . .
Si4 Si 0.19280(6) 0.46177(3) 0.83427(2) 0.02358(16) Uani 1 1 d . . . . .
N1 N 0.04513(18) 0.41203(11) 0.67447(8) 0.0237(5) Uani 1 1 d . . . . .
N2 N -0.03712(17) 0.56157(11) 0.75614(8) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.10243(18) 0.56931(10) 0.65266(8) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.20660(17) 0.47887(11) 0.78012(8) 0.0215(5) Uani 1 1 d . . . . .
C1 C -0.0869(2) 0.46336(12) 0.71864(10) 0.0218(5) Uani 1 1 d . . . . .
C2 C -0.1640(2) 0.40422(13) 0.63746(10) 0.0251(6) Uani 1 1 d . . . . .
C3 C -0.2654(2) 0.39392(14) 0.64350(11) 0.0297(6) Uani 1 1 d . . . . .
H3 H -0.280917 0.382808 0.672210 0.036 Uiso 1 1 calc R . . . .
C4 C -0.3431(2) 0.39965(16) 0.60846(12) 0.0352(7) Uani 1 1 d . . . . .
H4 H -0.411828 0.394124 0.613389 0.042 Uiso 1 1 calc R . . . .
C5 C -0.3205(3) 0.41348(17) 0.56606(12) 0.0397(8) Uani 1 1 d . . . . .
H5 H -0.373948 0.417124 0.541843 0.048 Uiso 1 1 calc R . . . .
C6 C -0.2209(3) 0.42198(19) 0.55888(12) 0.0439(9) Uani 1 1 d . . . . .
H6 H -0.205455 0.430685 0.529659 0.053 Uiso 1 1 calc R . . . .
C7 C -0.1426(2) 0.41773(16) 0.59479(11) 0.0332(7) Uani 1 1 d . . . . .
H7 H -0.074097 0.424170 0.589889 0.040 Uiso 1 1 calc R . . . .
C8 C -0.0983(2) 0.34088(12) 0.71467(10) 0.0235(6) Uani 1 1 d . . . . .
C9 C -0.1122(2) 0.28949(14) 0.69212(12) 0.0316(7) Uani 1 1 d . . . . .
H9 H -0.100706 0.287160 0.661638 0.038 Uiso 1 1 calc R . . . .
C10 C -0.1427(3) 0.24121(14) 0.71366(14) 0.0379(8) Uani 1 1 d . . . . .
H10 H -0.151844 0.206232 0.697828 0.046 Uiso 1 1 calc R . . . .
C11 C -0.1599(3) 0.24400(14) 0.75805(14) 0.0389(8) Uani 1 1 d . . . . .
H11 H -0.181266 0.211163 0.772686 0.047 Uiso 1 1 calc R . . . .
C12 C -0.1457(3) 0.29501(15) 0.78091(13) 0.0377(8) Uani 1 1 d . . . . .
H12 H -0.157398 0.297239 0.811363 0.045 Uiso 1 1 calc R . . . .
C13 C -0.1142(2) 0.34314(13) 0.75946(11) 0.0281(6) Uani 1 1 d . . . . .
H13 H -0.103404 0.377836 0.775578 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1581(3) 0.30295(14) 0.69383(13) 0.0359(7) Uani 1 1 d . . . . .
H14A H 0.189110 0.319428 0.722326 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.207657 0.278368 0.681725 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.098255 0.280482 0.698851 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.0567(3) 0.32576(17) 0.59978(12) 0.0386(8) Uani 1 1 d . . . . .
H15A H -0.011960 0.313038 0.603845 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.097684 0.292944 0.592995 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.052496 0.352985 0.574924 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.2373(2) 0.39563(14) 0.63944(11) 0.0300(6) Uani 1 1 d . . . . .
H16A H 0.219742 0.427097 0.618482 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.278453 0.367644 0.625653 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.276364 0.410271 0.667019 0.045 Uiso 1 1 calc GR . . . .
C17 C -0.2486(2) 0.54769(12) 0.72055(10) 0.0235(6) Uani 1 1 d . . . . .
C18 C -0.2790(2) 0.53810(13) 0.67542(10) 0.0261(6) Uani 1 1 d . . . . .
H18 H -0.238699 0.514638 0.658979 0.031 Uiso 1 1 calc R . . . .
C19 C -0.3681(2) 0.56246(15) 0.65377(11) 0.0316(7) Uani 1 1 d . . . . .
H19 H -0.386899 0.556692 0.622508 0.038 Uiso 1 1 calc R . . . .
C20 C -0.4292(2) 0.59499(14) 0.67772(11) 0.0290(6) Uani 1 1 d . . . . .
H20 H -0.489718 0.611814 0.662966 0.035 Uiso 1 1 calc R . . . .
C21 C -0.4016(2) 0.60294(14) 0.72346(11) 0.0287(6) Uani 1 1 d . . . . .
H21 H -0.444120 0.624541 0.740200 0.034 Uiso 1 1 calc R . . . .
C22 C -0.3121(2) 0.57941(13) 0.74473(10) 0.0250(6) Uani 1 1 d . . . . .
H22 H -0.293804 0.584896 0.776051 0.030 Uiso 1 1 calc R . . . .
C23 C -0.1737(2) 0.49227(13) 0.79935(11) 0.0247(6) Uani 1 1 d . . . . .
C24 C -0.2533(2) 0.45320(14) 0.79581(11) 0.0305(6) Uani 1 1 d . . . . .
H24 H -0.280568 0.439411 0.767032 0.037 Uiso 1 1 calc R . . . .
C25 C -0.2936(3) 0.43400(16) 0.83324(13) 0.0374(7) Uani 1 1 d . . . . .
H25 H -0.348211 0.407495 0.830105 0.045 Uiso 1 1 calc R . . . .
C26 C -0.2540(3) 0.45357(17) 0.87512(12) 0.0415(8) Uani 1 1 d . . . . .
H26 H -0.281445 0.440671 0.900976 0.050 Uiso 1 1 calc R . . . .
C27 C -0.1742(4) 0.49200(16) 0.87949(13) 0.0406(9) Uani 1 1 d . . . . .
H27 H -0.146897 0.505259 0.908438 0.049 Uiso 1 1 calc R . . . .
C28 C -0.1332(3) 0.51159(14) 0.84158(11) 0.0306(7) Uani 1 1 d . . . . .
H28 H -0.078181 0.537853 0.844784 0.037 Uiso 1 1 calc R . . . .
C29 C -0.0958(3) 0.67263(14) 0.71220(12) 0.0333(7) Uani 1 1 d . . . . .
H29A H -0.167212 0.661170 0.704867 0.050 Uiso 1 1 calc GR . . . .
H29B H -0.058552 0.663349 0.687053 0.050 Uiso 1 1 calc GR . . . .
H29C H -0.092204 0.713693 0.717779 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.0983(2) 0.65728(13) 0.77664(11) 0.0298(6) Uani 1 1 d . . . . .
H30A H 0.100772 0.698834 0.779026 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.136434 0.644944 0.752542 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.128653 0.640424 0.805097 0.045 Uiso 1 1 calc GR . . . .
C31 C -0.1031(2) 0.65856(14) 0.81216(11) 0.0319(7) Uani 1 1 d . . . . .
H31A H -0.061607 0.648538 0.840507 0.048 Uiso 1 1 calc GR . . . .
H31B H -0.169859 0.640170 0.810653 0.048 Uiso 1 1 calc GR . . . .
H31C H -0.112004 0.699912 0.810488 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.2556(2) 0.54048(12) 0.71307(10) 0.0219(5) Uani 1 1 d . . . . .
C33 C 0.2993(2) 0.57021(13) 0.62375(9) 0.0226(5) Uani 1 1 d . . . . .
C34 C 0.3559(2) 0.52061(13) 0.62276(10) 0.0242(6) Uani 1 1 d . . . . .
H34 H 0.355112 0.493406 0.646073 0.029 Uiso 1 1 calc R . . . .
C35 C 0.4137(3) 0.51010(14) 0.58820(12) 0.0307(7) Uani 1 1 d . . . . .
H35 H 0.451044 0.475667 0.587706 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4165(2) 0.55005(15) 0.55449(11) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.455746 0.542984 0.530777 0.037 Uiso 1 1 calc R . . . .
C37 C 0.3619(2) 0.60050(15) 0.55538(11) 0.0310(7) Uani 1 1 d . . . . .
H37 H 0.364250 0.628006 0.532386 0.037 Uiso 1 1 calc R . . . .
C38 C 0.3043(2) 0.61061(14) 0.58974(10) 0.0274(6) Uani 1 1 d . . . . .
H38 H 0.267662 0.645289 0.590325 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2427(2) 0.65718(13) 0.67863(10) 0.0242(6) Uani 1 1 d . . . . .
C40 C 0.3380(2) 0.67652(13) 0.69675(10) 0.0277(6) Uani 1 1 d . . . . .
H40 H 0.390819 0.649895 0.705583 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3576(3) 0.73449(15) 0.70220(12) 0.0369(8) Uani 1 1 d . . . . .
H41 H 0.423318 0.747274 0.714659 0.044 Uiso 1 1 calc R . . . .
C42 C 0.2809(3) 0.77331(14) 0.68940(13) 0.0399(8) Uani 1 1 d . . . . .
H42 H 0.294224 0.812914 0.692468 0.048 Uiso 1 1 calc R . . . .
C43 C 0.1850(3) 0.75461(14) 0.67217(12) 0.0378(8) Uani 1 1 d . . . . .
H43 H 0.132188 0.781352 0.663781 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1655(3) 0.69671(14) 0.66703(11) 0.0309(6) Uani 1 1 d . . . . .
H44 H 0.099006 0.684061 0.655541 0.037 Uiso 1 1 calc R . . . .
C45 C 0.0327(3) 0.64211(19) 0.56873(14) 0.0484(10) Uani 1 1 d . . . . .
H45A H 0.002809 0.671734 0.585855 0.073 Uiso 1 1 calc GR . . . .
H45B H -0.007977 0.637989 0.539246 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.102590 0.652771 0.564859 0.073 Uiso 1 1 calc GR . . . .
C46 C 0.0761(3) 0.5163(2) 0.56179(13) 0.0442(9) Uani 1 1 d . . . . .
H46A H 0.144268 0.525562 0.554617 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.028091 0.514905 0.534072 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.077709 0.479199 0.576740 0.066 Uiso 1 1 calc GR . . . .
C47 C -0.1008(2) 0.55944(17) 0.60833(12) 0.0369(8) Uani 1 1 d . . . . .
H47A H -0.103853 0.528674 0.630101 0.055 Uiso 1 1 calc GR . . . .
H47B H -0.140130 0.548683 0.579657 0.055 Uiso 1 1 calc GR . . . .
H47C H -0.129549 0.594193 0.619577 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.3862(2) 0.54965(13) 0.79911(10) 0.0242(6) Uani 1 1 d . . . . .
C49 C 0.4724(2) 0.52785(14) 0.82474(11) 0.0310(7) Uani 1 1 d . . . . .
H49 H 0.487618 0.488483 0.823129 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5371(3) 0.56339(17) 0.85294(12) 0.0392(8) Uani 1 1 d . . . . .
H50 H 0.596078 0.548112 0.870233 0.047 Uiso 1 1 calc R . . . .
C51 C 0.5154(3) 0.62038(16) 0.85564(12) 0.0382(8) Uani 1 1 d . . . . .
H51 H 0.558626 0.644291 0.875240 0.046 Uiso 1 1 calc R . . . .
C52 C 0.4308(3) 0.64289(14) 0.82986(12) 0.0331(7) Uani 1 1 d . . . . .
H52 H 0.416427 0.682373 0.831395 0.040 Uiso 1 1 calc R . . . .
C53 C 0.3665(2) 0.60777(13) 0.80166(11) 0.0279(6) Uani 1 1 d . . . . .
H53 H 0.308603 0.623544 0.783934 0.034 Uiso 1 1 calc R . . . .
C54 C 0.3880(2) 0.44912(12) 0.74704(9) 0.0206(5) Uani 1 1 d . . . . .
C55 C 0.3701(2) 0.39233(13) 0.75645(11) 0.0276(6) Uani 1 1 d . . . . .
H55 H 0.313456 0.382563 0.771273 0.033 Uiso 1 1 calc R . . . .
C56 C 0.4342(3) 0.34967(15) 0.74445(13) 0.0373(7) Uani 1 1 d . . . . .
H56 H 0.420915 0.311053 0.750942 0.045 Uiso 1 1 calc R . . . .
C57 C 0.5178(3) 0.36363(15) 0.72289(12) 0.0365(7) Uani 1 1 d . . . . .
H57 H 0.562033 0.334667 0.714807 0.044 Uiso 1 1 calc R . . . .
C58 C 0.5362(2) 0.42034(16) 0.71328(11) 0.0324(7) Uani 1 1 d . . . . .
H58 H 0.592837 0.430032 0.698416 0.039 Uiso 1 1 calc R . . . .
C59 C 0.4726(2) 0.46245(14) 0.72522(10) 0.0267(6) Uani 1 1 d . . . . .
H59 H 0.486089 0.501007 0.718622 0.032 Uiso 1 1 calc R . . . .
C60 C 0.3052(3) 0.42427(17) 0.86680(11) 0.0364(8) Uani 1 1 d . . . . .
H60A H 0.319575 0.389239 0.851124 0.055 Uiso 1 1 calc GR . . . .
H60B H 0.289303 0.414891 0.896876 0.055 Uiso 1 1 calc GR . . . .
H60C H 0.364939 0.449214 0.869266 0.055 Uiso 1 1 calc GR . . . .
C61 C 0.0797(2) 0.41408(15) 0.83353(11) 0.0314(7) Uani 1 1 d . . . . .
H61A H 0.017329 0.436042 0.824914 0.047 Uiso 1 1 calc GR . . . .
H61B H 0.078491 0.397804 0.863460 0.047 Uiso 1 1 calc GR . . . .
H61C H 0.084082 0.383372 0.811821 0.047 Uiso 1 1 calc GR . . . .
C62 C 0.1704(3) 0.52694(16) 0.86776(12) 0.0397(8) Uani 1 1 d . . . . .
H62A H 0.232557 0.549973 0.872118 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.152051 0.515550 0.897022 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.114749 0.549294 0.851606 0.060 Uiso 1 1 calc GR . . . .
K1 K 0.09035(6) 0.71896(3) 1.00347(2) 0.03847(17) Uani 1 1 d . . . . .
O1 O 0.2919(2) 0.70497(12) 1.04401(8) 0.0457(6) Uani 1 1 d . . . . .
O2 O 0.2534(2) 0.69410(11) 0.95804(8) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.0607(2) 0.72509(11) 0.91129(8) 0.0372(5) Uani 1 1 d . . . . .
O4 O -0.0962(2) 0.76014(12) 0.96297(9) 0.0436(6) Uani 1 1 d . . . . .
O5 O -0.0612(3) 0.75531(12) 1.04946(9) 0.0485(7) Uani 1 1 d . . . . .
O6 O 0.1383(3) 0.73899(12) 1.09509(9) 0.0481(7) Uani 1 1 d . . . . .
O7 O 0.16060(19) 0.82467(11) 0.99082(10) 0.0435(6) Uani 1 1 d . . . . .
C63 C 0.3507(3) 0.66518(17) 1.02531(14) 0.0439(8) Uani 1 1 d . . . . .
C64 C 0.4254(3) 0.6324(2) 1.04895(16) 0.0548(11) Uani 1 1 d . . . . .
H64 H 0.440456 0.636506 1.080557 0.066 Uiso 1 1 calc R . . . .
C65 C 0.4792(4) 0.5930(2) 1.02612(19) 0.0641(13) Uani 1 1 d . . . . .
H65 H 0.531393 0.570755 1.042378 0.077 Uiso 1 1 calc R . . . .
C66 C 0.4572(4) 0.5863(2) 0.98055(19) 0.0642(12) Uani 1 1 d . . . . .
H66 H 0.492887 0.558867 0.965446 0.077 Uiso 1 1 calc R . . . .
C67 C 0.3826(3) 0.6199(2) 0.95656(16) 0.0510(10) Uani 1 1 d . . . . .
H67 H 0.368137 0.615870 0.924923 0.061 Uiso 1 1 calc R . . . .
C68 C 0.3294(3) 0.65911(17) 0.97850(13) 0.0412(8) Uani 1 1 d . . . . .
C69 C 0.2300(3) 0.68992(17) 0.91019(11) 0.0401(8) Uani 1 1 d . . . . .
H69A H 0.200181 0.652198 0.901774 0.048 Uiso 1 1 calc R . . . .
H69B H 0.292695 0.694562 0.895888 0.048 Uiso 1 1 calc R . . . .
C70 C 0.1552(3) 0.73604(17) 0.89485(11) 0.0396(8) Uani 1 1 d . . . . .
H70A H 0.182444 0.773279 0.906122 0.047 Uiso 1 1 calc R . . . .
H70B H 0.144341 0.737500 0.861652 0.047 Uiso 1 1 calc R . . . .
C71 C -0.0112(3) 0.76915(16) 0.89831(13) 0.0408(8) Uani 1 1 d . . . . .
H71A H -0.021714 0.772689 0.865212 0.049 Uiso 1 1 calc R . . . .
H71B H 0.015340 0.805853 0.911063 0.049 Uiso 1 1 calc R . . . .
C72 C -0.1104(3) 0.75581(18) 0.91480(13) 0.0430(8) Uani 1 1 d . . . . .
H72A H -0.163453 0.782947 0.901845 0.052 Uiso 1 1 calc R . . . .
H72B H -0.132686 0.716895 0.905555 0.052 Uiso 1 1 calc R . . . .
C73 C -0.1812(3) 0.75025(17) 0.98438(15) 0.0488(9) Uani 1 1 d . . . . .
C74 C -0.2793(4) 0.7446(2) 0.9627(2) 0.0693(14) Uani 1 1 d . . . . .
H74 H -0.292748 0.748409 0.930988 0.083 Uiso 1 1 calc R . . . .
C75 C -0.3591(4) 0.7330(3) 0.9879(3) 0.0837(19) Uani 1 1 d . . . . .
H75 H -0.426911 0.729229 0.973380 0.100 Uiso 1 1 calc R . . . .
C76 C -0.3386(5) 0.7272(2) 1.0340(3) 0.0793(19) Uani 1 1 d . . . . .
H76 H -0.392361 0.718135 1.050852 0.095 Uiso 1 1 calc R . . . .
C77 C -0.2407(5) 0.73437(19) 1.0559(2) 0.0664(15) Uani 1 1 d . . . . .
H77 H -0.228125 0.731019 1.087594 0.080 Uiso 1 1 calc R . . . .
C78 C -0.1603(4) 0.74653(17) 1.03155(15) 0.0488(10) Uani 1 1 d . . . . .
C79 C -0.0388(4) 0.7564(2) 1.09748(14) 0.0577(13) Uani 1 1 d . . . . .
H79A H -0.044267 0.717679 1.109830 0.069 Uiso 1 1 calc R . . . .
H79B H -0.087652 0.781455 1.110356 0.069 Uiso 1 1 calc R . . . .
C80 C 0.0673(5) 0.77849(18) 1.10900(13) 0.0607(14) Uani 1 1 d . . . . .
H80A H 0.073959 0.815467 1.093913 0.073 Uiso 1 1 calc R . . . .
H80B H 0.081914 0.784579 1.141796 0.073 Uiso 1 1 calc R . . . .
C81 C 0.2408(4) 0.75831(19) 1.10395(13) 0.0562(12) Uani 1 1 d . . . . .
H81A H 0.257299 0.767779 1.136169 0.067 Uiso 1 1 calc R . . . .
H81B H 0.249395 0.793124 1.086306 0.067 Uiso 1 1 calc R . . . .
C82 C 0.3112(4) 0.7132(2) 1.09170(13) 0.0516(10) Uani 1 1 d . . . . .
H82A H 0.382894 0.724850 1.100521 0.062 Uiso 1 1 calc R . . . .
H82B H 0.299261 0.677282 1.107434 0.062 Uiso 1 1 calc R . . . .
C83 C 0.0995(3) 0.87329(16) 0.99747(13) 0.0395(8) Uani 1 1 d . . . . .
H83A H 0.050557 0.864361 1.018691 0.047 Uiso 1 1 calc R . . . .
H83B H 0.061005 0.885765 0.968670 0.047 Uiso 1 1 calc R . . . .
C84 C 0.1719(3) 0.91848(17) 1.01618(13) 0.0412(8) Uani 1 1 d . . . . .
H84A H 0.189817 0.914424 1.049042 0.049 Uiso 1 1 calc R . . . .
H84B H 0.143638 0.956944 1.009315 0.049 Uiso 1 1 calc R . . . .
C85 C 0.2631(3) 0.90676(18) 0.99155(13) 0.0424(8) Uani 1 1 d . . . . .
H85A H 0.253575 0.923523 0.961083 0.051 Uiso 1 1 calc R . . . .
H85B H 0.326889 0.921653 1.008412 0.051 Uiso 1 1 calc R . . . .
C86 C 0.2636(3) 0.84342(19) 0.98975(15) 0.0476(9) Uani 1 1 d . . . . .
H86A H 0.288549 0.830277 0.961864 0.057 Uiso 1 1 calc R . . . .
H86B H 0.308821 0.827832 1.015720 0.057 Uiso 1 1 calc R . . . .
C87 C -0.2209(7) 0.5997(4) 0.9663(3) 0.124(3) Uani 1 1 d . . . . .
H87A H -0.250674 0.561543 0.966859 0.186 Uiso 1 1 calc GR . . . .
H87B H -0.229364 0.613976 0.935452 0.186 Uiso 1 1 calc GR . . . .
H87C H -0.255419 0.625252 0.985195 0.186 Uiso 1 1 calc GR . . . .
C88 C -0.1073(6) 0.5969(2) 0.9843(2) 0.0810(18) Uani 1 1 d D . . . .
C89 C -0.0791(6) 0.5986(3) 1.0295(2) 0.0817(18) Uani 1 1 d D . . . .
H89 H -0.128681 0.603374 1.049286 0.098 Uiso 1 1 calc R . . . .
C90 C 0.0223(6) 0.5935(3) 1.0459(2) 0.087(2) Uani 1 1 d D . . . .
H90 H 0.042324 0.594620 1.077414 0.104 Uiso 1 1 calc R . . . .
C91 C 0.0936(5) 0.5869(3) 1.01846(17) 0.0725(15) Uani 1 1 d D . . . .
H91 H 0.162629 0.581884 1.031118 0.087 Uiso 1 1 calc R . . . .
C92 C 0.0703(6) 0.5873(2) 0.97356(18) 0.0789(19) Uani 1 1 d D . . . .
H92 H 0.121777 0.583548 0.954521 0.095 Uiso 1 1 calc R . . . .
C93 C -0.0341(6) 0.5934(2) 0.95543(18) 0.090(2) Uani 1 1 d D . . . .
H93 H -0.053283 0.595035 0.923880 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.515(2) . ?
Dy1 N2 2.494(2) . ?
Dy1 N3 2.473(2) . ?
Dy1 N4 2.464(2) . ?
Dy1 C1 2.433(3) . ?
Dy1 C32 2.476(3) . ?
P1 N1 1.615(2) . ?
P1 C1 1.637(3) . ?
P1 C2 1.833(3) . ?
P1 C8 1.839(3) . ?
P2 N2 1.619(2) . ?
P2 C1 1.638(3) . ?
P2 C17 1.840(3) . ?
P2 C23 1.835(3) . ?
P3 N3 1.613(2) . ?
P3 C32 1.634(3) . ?
P3 C33 1.839(3) . ?
P3 C39 1.833(3) . ?
P4 N4 1.616(2) . ?
P4 C32 1.641(3) . ?
P4 C48 1.846(3) . ?
P4 C54 1.830(3) . ?
Si1 N1 1.717(3) . ?
Si1 C14 1.866(4) . ?
Si1 C15 1.894(3) . ?
Si1 C16 1.863(3) . ?
Si2 N2 1.711(3) . ?
Si2 C29 1.879(3) . ?
Si2 C30 1.869(3) . ?
Si2 C31 1.884(3) . ?
Si3 N3 1.717(3) . ?
Si3 C45 1.891(4) . ?
Si3 C46 1.881(4) . ?
Si3 C47 1.861(3) . ?
Si4 N4 1.710(3) . ?
Si4 C60 1.888(3) . ?
Si4 C61 1.868(3) . ?
Si4 C62 1.878(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.382(4) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C28 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.389(4) . ?
C33 C38 1.404(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 C44 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.389(4) . ?
C48 C53 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(4) . ?
C54 C59 1.405(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(4) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
K1 O1 2.803(3) . ?
K1 O2 2.764(3) . ?
K1 O3 2.751(2) . ?
K1 O4 2.781(3) . ?
K1 O5 2.719(3) . ?
K1 O6 2.785(3) . ?
K1 O7 2.698(3) . ?
K1 C90 3.383(7) . ?
K1 C91 3.137(6) . ?
K1 C92 3.226(5) . ?
O1 C63 1.383(5) . ?
O1 C82 1.436(4) . ?
O2 C68 1.380(5) . ?
O2 C69 1.435(4) . ?
O3 C70 1.427(5) . ?
O3 C71 1.427(5) . ?
O4 C72 1.439(4) . ?
O4 C73 1.388(5) . ?
O5 C78 1.367(6) . ?
O5 C79 1.435(5) . ?
O6 C80 1.423(5) . ?
O6 C81 1.423(6) . ?
O7 C83 1.429(4) . ?
O7 C86 1.437(4) . ?
C63 C64 1.376(6) . ?
C63 C68 1.406(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.402(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.500(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.497(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.382(7) . ?
C73 C78 1.411(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.398(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.495(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.491(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.491(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.522(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.490(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.531(11) . ?
C88 C89 1.361(7) . ?
C88 C93 1.385(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.342(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.345(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.425(9) . ?
C93 H93 0.9500 . ?

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
N2 Dy1 N1 128.08(8) . . ?
N3 Dy1 N1 101.00(8) . . ?
N3 Dy1 N2 100.74(8) . . ?
N3 Dy1 C32 64.15(9) . . ?
N4 Dy1 N1 103.79(8) . . ?
N4 Dy1 N2 98.48(8) . . ?
N4 Dy1 N3 128.22(8) . . ?
N4 Dy1 C32 64.38(9) . . ?
C1 Dy1 N1 64.01(9) . . ?
C1 Dy1 N2 64.13(9) . . ?
C1 Dy1 N3 118.23(9) . . ?
C1 Dy1 N4 113.46(9) . . ?
C1 Dy1 C32 176.44(9) . . ?
C32 Dy1 N1 113.34(9) . . ?
C32 Dy1 N2 118.59(9) . . ?
N1 P1 C1 107.51(13) . . ?
N1 P1 C2 111.37(13) . . ?
N1 P1 C8 114.66(13) . . ?
C1 P1 C2 111.87(14) . . ?
C1 P1 C8 112.08(14) . . ?
C2 P1 C8 99.31(14) . . ?
N2 P2 C1 106.87(13) . . ?
N2 P2 C17 112.68(13) . . ?
N2 P2 C23 112.12(14) . . ?
C1 P2 C17 114.33(14) . . ?
C1 P2 C23 113.01(14) . . ?
C23 P2 C17 97.86(14) . . ?
N3 P3 C32 108.03(13) . . ?
N3 P3 C33 111.34(13) . . ?
N3 P3 C39 109.60(13) . . ?
C32 P3 C33 113.46(14) . . ?
C32 P3 C39 115.26(14) . . ?
C39 P3 C33 98.97(13) . . ?
N4 P4 C32 107.81(13) . . ?
N4 P4 C48 113.42(13) . . ?
N4 P4 C54 108.85(13) . . ?
C32 P4 C48 113.90(14) . . ?
C32 P4 C54 111.70(14) . . ?
C54 P4 C48 101.02(13) . . ?
N1 Si1 C14 112.91(15) . . ?
N1 Si1 C15 114.87(14) . . ?
N1 Si1 C16 108.36(14) . . ?
C14 Si1 C15 106.61(18) . . ?
C16 Si1 C14 106.90(15) . . ?
C16 Si1 C15 106.75(15) . . ?
N2 Si2 C29 112.29(14) . . ?
N2 Si2 C30 107.71(13) . . ?
N2 Si2 C31 114.84(14) . . ?
C29 Si2 C31 107.65(16) . . ?
C30 Si2 C29 107.88(15) . . ?
C30 Si2 C31 106.09(15) . . ?
N3 Si3 C45 117.66(16) . . ?
N3 Si3 C46 111.88(16) . . ?
N3 Si3 C47 105.64(14) . . ?
C46 Si3 C45 106.7(2) . . ?
C47 Si3 C45 105.11(18) . . ?
C47 Si3 C46 109.47(18) . . ?
N4 Si4 C60 115.32(14) . . ?
N4 Si4 C61 108.38(14) . . ?
N4 Si4 C62 111.26(15) . . ?
C61 Si4 C60 107.55(16) . . ?
C61 Si4 C62 108.26(17) . . ?
C62 Si4 C60 105.82(17) . . ?
P1 N1 Dy1 93.00(11) . . ?
P1 N1 Si1 130.05(16) . . ?
Si1 N1 Dy1 135.04(13) . . ?
P2 N2 Dy1 93.62(11) . . ?
P2 N2 Si2 131.93(15) . . ?
Si2 N2 Dy1 127.60(12) . . ?
P3 N3 Dy1 94.11(11) . . ?
P3 N3 Si3 130.99(15) . . ?
Si3 N3 Dy1 128.97(12) . . ?
P4 N4 Dy1 94.08(11) . . ?
P4 N4 Si4 131.00(15) . . ?
Si4 N4 Dy1 131.50(12) . . ?
P1 C1 Dy1 95.46(12) . . ?
P1 C1 P2 168.55(19) . . ?
P2 C1 Dy1 95.38(13) . . ?
C3 C2 P1 117.8(2) . . ?
C7 C2 P1 123.3(2) . . ?
C7 C2 C3 118.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 123.6(2) . . ?
C9 C8 C13 118.7(3) . . ?
C13 C8 P1 117.6(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 118.9(2) . . ?
C18 C17 C22 118.7(3) . . ?
C22 C17 P2 122.4(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P2 117.4(2) . . ?
C28 C23 P2 123.7(3) . . ?
C28 C23 C24 118.9(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.4(3) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 Dy1 93.47(12) . . ?
P3 C32 P4 172.5(2) . . ?
P4 C32 Dy1 93.03(12) . . ?
C34 C33 P3 119.1(2) . . ?
C34 C33 C38 118.4(3) . . ?
C38 C33 P3 122.5(2) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P3 119.7(2) . . ?
C40 C39 C44 118.8(3) . . ?
C44 C39 P3 121.6(2) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P4 123.0(2) . . ?
C49 C48 C53 118.5(3) . . ?
C53 C48 P4 118.4(2) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 P4 122.5(2) . . ?
C55 C54 C59 118.4(3) . . ?
C59 C54 P4 119.0(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.9(3) . . ?
C58 C59 H59 119.6 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 K1 C90 91.10(14) . . ?
O1 K1 C91 80.04(14) . . ?
O1 K1 C92 92.72(15) . . ?
O2 K1 O1 55.22(8) . . ?
O2 K1 O4 124.31(8) . . ?
O2 K1 O6 115.66(9) . . ?
O2 K1 C90 105.42(11) . . ?
O2 K1 C91 82.23(12) . . ?
O2 K1 C92 72.57(13) . . ?
O3 K1 O1 116.48(8) . . ?
O3 K1 O2 62.01(8) . . ?
O3 K1 O4 62.59(8) . . ?
O3 K1 O6 166.27(9) . . ?
O3 K1 C90 114.57(14) . . ?
O3 K1 C91 101.19(11) . . ?
O3 K1 C92 76.93(11) . . ?
O4 K1 O1 166.24(9) . . ?
O4 K1 O6 116.65(9) . . ?
O4 K1 C90 101.75(14) . . ?
O4 K1 C91 113.73(15) . . ?
O4 K1 C92 100.15(15) . . ?
O5 K1 O1 122.64(9) . . ?
O5 K1 O2 173.59(9) . . ?
O5 K1 O3 118.59(9) . . ?
O5 K1 O4 56.01(8) . . ?
O5 K1 O6 62.07(10) . . ?
O5 K1 C90 80.30(12) . . ?
O5 K1 C91 103.61(12) . . ?
O5 K1 C92 113.84(14) . . ?
O6 K1 O1 60.61(9) . . ?
O6 K1 C90 79.16(14) . . ?
O6 K1 C91 91.62(11) . . ?
O6 K1 C92 115.97(12) . . ?
O7 K1 O1 80.99(8) . . ?
O7 K1 O2 79.58(8) . . ?
O7 K1 O3 79.40(8) . . ?
O7 K1 O4 85.43(8) . . ?
O7 K1 O5 94.19(9) . . ?
O7 K1 O6 86.87(9) . . ?
O7 K1 C90 165.99(15) . . ?
O7 K1 C91 158.99(14) . . ?
O7 K1 C92 149.58(12) . . ?
C91 K1 C90 23.37(12) . . ?
C91 K1 C92 24.35(12) . . ?
C92 K1 C90 41.56(14) . . ?
C63 O1 K1 117.2(2) . . ?
C63 O1 C82 117.4(3) . . ?
C82 O1 K1 117.0(3) . . ?
C68 O2 K1 118.5(2) . . ?
C68 O2 C69 117.1(3) . . ?
C69 O2 K1 115.4(2) . . ?
C70 O3 K1 110.05(19) . . ?
C70 O3 C71 111.0(3) . . ?
C71 O3 K1 108.4(2) . . ?
C72 O4 K1 114.0(2) . . ?
C73 O4 K1 117.8(2) . . ?
C73 O4 C72 116.6(3) . . ?
C78 O5 K1 119.1(2) . . ?
C78 O5 C79 117.4(4) . . ?
C79 O5 K1 116.6(3) . . ?
C80 O6 K1 109.1(2) . . ?
C81 O6 K1 109.1(2) . . ?
C81 O6 C80 112.8(4) . . ?
C83 O7 K1 120.4(2) . . ?
C83 O7 C86 108.3(3) . . ?
C86 O7 K1 129.1(2) . . ?
O1 C63 C68 115.2(3) . . ?
C64 C63 O1 125.0(4) . . ?
C64 C63 C68 119.8(4) . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.7(5) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
O2 C68 C63 115.1(3) . . ?
C67 C68 O2 125.0(4) . . ?
C67 C68 C63 119.9(4) . . ?
O2 C69 H69A 110.1 . . ?
O2 C69 H69B 110.1 . . ?
O2 C69 C70 107.8(3) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O3 C70 C69 109.6(3) . . ?
O3 C70 H70A 109.7 . . ?
O3 C70 H70B 109.7 . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
O3 C71 H71A 109.7 . . ?
O3 C71 H71B 109.7 . . ?
O3 C71 C72 109.9(3) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
O4 C72 C71 108.3(3) . . ?
O4 C72 H72A 110.0 . . ?
O4 C72 H72B 110.0 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
O4 C73 C78 114.4(4) . . ?
C74 C73 O4 124.5(4) . . ?
C74 C73 C78 121.1(5) . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.3(6) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(6) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.8(5) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(6) . . ?
C78 C77 H77 119.8 . . ?
O5 C78 C73 116.0(4) . . ?
O5 C78 C77 125.6(5) . . ?
C77 C78 C73 118.4(5) . . ?
O5 C79 H79A 110.2 . . ?
O5 C79 H79B 110.2 . . ?
O5 C79 C80 107.7(4) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
O6 C80 C79 110.0(4) . . ?
O6 C80 H80A 109.7 . . ?
O6 C80 H80B 109.7 . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
O6 C81 H81A 109.7 . . ?
O6 C81 H81B 109.7 . . ?
O6 C81 C82 109.8(3) . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
O1 C82 C81 107.8(3) . . ?
O1 C82 H82A 110.1 . . ?
O1 C82 H82B 110.1 . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.5 . . ?
O7 C83 H83A 110.5 . . ?
O7 C83 H83B 110.5 . . ?
O7 C83 C84 106.0(3) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C83 C84 H84A 111.5 . . ?
C83 C84 H84B 111.5 . . ?
C83 C84 C85 101.5(3) . . ?
H84A C84 H84B 109.3 . . ?
C85 C84 H84A 111.5 . . ?
C85 C84 H84B 111.5 . . ?
C84 C85 H85A 111.4 . . ?
C84 C85 H85B 111.4 . . ?
H85A C85 H85B 109.3 . . ?
C86 C85 C84 101.9(3) . . ?
C86 C85 H85A 111.4 . . ?
C86 C85 H85B 111.4 . . ?
O7 C86 C85 107.3(3) . . ?
O7 C86 H86A 110.3 . . ?
O7 C86 H86B 110.3 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C89 C88 C87 118.6(7) . . ?
C89 C88 C93 120.2(7) . . ?
C93 C88 C87 121.2(7) . . ?
C88 C89 H89 120.5 . . ?
C88 C89 C90 119.0(6) . . ?
C90 C89 H89 120.5 . . ?
K1 C90 H90 107.4 . . ?
C89 C90 K1 94.8(4) . . ?
C89 C90 H90 119.3 . . ?
C91 C90 K1 68.0(4) . . ?
C91 C90 C89 121.4(6) . . ?
C91 C90 H90 119.3 . . ?
K1 C91 H91 100.1 . . ?
C90 C91 K1 88.7(4) . . ?
C90 C91 H91 119.0 . . ?
C90 C91 C92 121.9(7) . . ?
C92 C91 K1 81.5(3) . . ?
C92 C91 H91 119.0 . . ?
K1 C92 H92 102.5 . . ?
C91 C92 K1 74.1(3) . . ?
C91 C92 H92 121.0 . . ?
C91 C92 C93 117.9(6) . . ?
C93 C92 K1 92.9(4) . . ?
C93 C92 H92 121.0 . . ?
C88 C93 C92 119.3(5) . . ?
C88 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 C4 169.4(3) . . . . ?
P1 C2 C7 C6 -170.8(3) . . . . ?
P1 C8 C9 C10 -174.5(3) . . . . ?
P1 C8 C13 C12 174.1(2) . . . . ?
P2 C17 C18 C19 -178.6(2) . . . . ?
P2 C17 C22 C21 179.8(2) . . . . ?
P2 C23 C24 C25 -178.6(3) . . . . ?
P2 C23 C28 C27 178.6(3) . . . . ?
P3 C33 C34 C35 178.3(2) . . . . ?
P3 C33 C38 C37 -178.5(2) . . . . ?
P3 C39 C40 C41 177.0(2) . . . . ?
P3 C39 C44 C43 -176.6(3) . . . . ?
P4 C48 C49 C50 176.4(3) . . . . ?
P4 C48 C53 C52 -176.9(3) . . . . ?
P4 C54 C55 C56 175.9(3) . . . . ?
P4 C54 C59 C58 -176.1(2) . . . . ?
N1 P1 C1 Dy1 1.17(15) . . . . ?
N1 P1 C1 P2 162.2(10) . . . . ?
N1 P1 C2 C3 172.8(2) . . . . ?
N1 P1 C2 C7 -15.2(3) . . . . ?
N1 P1 C8 C9 -72.3(3) . . . . ?
N1 P1 C8 C13 112.3(2) . . . . ?
N2 P2 C1 Dy1 -0.41(14) . . . . ?
N2 P2 C1 P1 -161.5(10) . . . . ?
N2 P2 C17 C18 104.5(2) . . . . ?
N2 P2 C17 C22 -78.2(3) . . . . ?
N2 P2 C23 C24 179.3(2) . . . . ?
N2 P2 C23 C28 -0.2(3) . . . . ?
N3 P3 C32 Dy1 -4.53(15) . . . . ?
N3 P3 C33 C34 -103.0(2) . . . . ?
N3 P3 C33 C38 77.4(3) . . . . ?
N3 P3 C39 C40 174.6(2) . . . . ?
N3 P3 C39 C44 -6.6(3) . . . . ?
N4 P4 C32 Dy1 -7.54(14) . . . . ?
N4 P4 C48 C49 93.1(3) . . . . ?
N4 P4 C48 C53 -91.4(3) . . . . ?
N4 P4 C54 C55 -0.8(3) . . . . ?
N4 P4 C54 C59 175.3(2) . . . . ?
C1 P1 N1 Dy1 -1.13(14) . . . . ?
C1 P1 N1 Si1 164.72(19) . . . . ?
C1 P1 C2 C3 -66.9(3) . . . . ?
C1 P1 C2 C7 105.1(3) . . . . ?
C1 P1 C8 C9 164.8(3) . . . . ?
C1 P1 C8 C13 -10.6(3) . . . . ?
C1 P2 N2 Dy1 0.40(14) . . . . ?
C1 P2 N2 Si2 151.88(19) . . . . ?
C1 P2 C17 C18 -17.8(3) . . . . ?
C1 P2 C17 C22 159.5(2) . . . . ?
C1 P2 C23 C24 -59.8(3) . . . . ?
C1 P2 C23 C28 120.7(3) . . . . ?
C2 P1 N1 Dy1 121.76(12) . . . . ?
C2 P1 N1 Si1 -72.4(2) . . . . ?
C2 P1 C1 Dy1 -121.41(12) . . . . ?
C2 P1 C1 P2 39.6(10) . . . . ?
C2 P1 C8 C9 46.5(3) . . . . ?
C2 P1 C8 C13 -128.9(2) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C3 C2 C7 C6 1.2(5) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 C2 1.0(6) . . . . ?
C7 C2 C3 C4 -3.0(5) . . . . ?
C8 P1 N1 Dy1 -126.48(12) . . . . ?
C8 P1 N1 Si1 39.4(2) . . . . ?
C8 P1 C1 Dy1 128.05(12) . . . . ?
C8 P1 C1 P2 -70.9(10) . . . . ?
C8 P1 C2 C3 51.6(3) . . . . ?
C8 P1 C2 C7 -136.4(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C13 C12 -1.5(5) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
C14 Si1 N1 Dy1 91.7(2) . . . . ?
C14 Si1 N1 P1 -68.1(2) . . . . ?
C15 Si1 N1 Dy1 -145.78(19) . . . . ?
C15 Si1 N1 P1 54.4(3) . . . . ?
C16 Si1 N1 Dy1 -26.5(2) . . . . ?
C16 Si1 N1 P1 173.67(19) . . . . ?
C17 P2 N2 Dy1 -126.00(12) . . . . ?
C17 P2 N2 Si2 25.5(2) . . . . ?
C17 P2 C1 Dy1 125.00(12) . . . . ?
C17 P2 C1 P1 -36.0(11) . . . . ?
C17 P2 C23 C24 60.9(3) . . . . ?
C17 P2 C23 C28 -118.6(3) . . . . ?
C17 C18 C19 C20 -2.3(5) . . . . ?
C18 C17 C22 C21 -2.9(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C17 0.2(5) . . . . ?
C22 C17 C18 C19 3.9(5) . . . . ?
C23 P2 N2 Dy1 124.75(12) . . . . ?
C23 P2 N2 Si2 -83.8(2) . . . . ?
C23 P2 C1 Dy1 -124.21(13) . . . . ?
C23 P2 C1 P1 74.7(10) . . . . ?
C23 P2 C17 C18 -137.5(2) . . . . ?
C23 P2 C17 C22 39.8(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 -0.9(5) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 0.3(6) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C29 Si2 N2 Dy1 77.64(19) . . . . ?
C29 Si2 N2 P2 -65.4(2) . . . . ?
C30 Si2 N2 Dy1 -41.00(19) . . . . ?
C30 Si2 N2 P2 175.98(19) . . . . ?
C31 Si2 N2 Dy1 -158.94(15) . . . . ?
C31 Si2 N2 P2 58.0(2) . . . . ?
C32 P3 N3 Dy1 4.54(15) . . . . ?
C32 P3 N3 Si3 -149.3(2) . . . . ?
C32 P3 C33 C34 19.1(3) . . . . ?
C32 P3 C33 C38 -160.5(2) . . . . ?
C32 P3 C39 C40 52.5(3) . . . . ?
C32 P3 C39 C44 -128.7(3) . . . . ?
C32 P4 N4 Dy1 7.58(15) . . . . ?
C32 P4 N4 Si4 -152.9(2) . . . . ?
C32 P4 C48 C49 -143.1(3) . . . . ?
C32 P4 C48 C53 32.5(3) . . . . ?
C32 P4 C54 C55 -119.7(3) . . . . ?
C32 P4 C54 C59 56.4(3) . . . . ?
C33 P3 N3 Dy1 129.76(11) . . . . ?
C33 P3 N3 Si3 -24.1(3) . . . . ?
C33 P3 C32 Dy1 -128.48(11) . . . . ?
C33 P3 C39 C40 -68.8(3) . . . . ?
C33 P3 C39 C44 109.9(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C33 C38 C37 1.8(4) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C38 C33 C34 C35 -2.1(4) . . . . ?
C39 P3 N3 Dy1 -121.78(11) . . . . ?
C39 P3 N3 Si3 84.4(2) . . . . ?
C39 P3 C32 Dy1 118.41(12) . . . . ?
C39 P3 C33 C34 141.8(2) . . . . ?
C39 P3 C33 C38 -37.9(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C39 C44 C43 2.2(5) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C39 -0.9(5) . . . . ?
C44 C39 C40 C41 -1.8(5) . . . . ?
C45 Si3 N3 Dy1 155.88(19) . . . . ?
C45 Si3 N3 P3 -58.5(3) . . . . ?
C46 Si3 N3 Dy1 -80.1(2) . . . . ?
C46 Si3 N3 P3 65.5(3) . . . . ?
C47 Si3 N3 Dy1 39.0(2) . . . . ?
C47 Si3 N3 P3 -175.4(2) . . . . ?
C48 P4 N4 Dy1 134.66(12) . . . . ?
C48 P4 N4 Si4 -25.8(2) . . . . ?
C48 P4 C32 Dy1 -134.34(12) . . . . ?
C48 P4 C54 C55 118.8(3) . . . . ?
C48 P4 C54 C59 -65.0(2) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C49 C48 C53 C52 -1.2(5) . . . . ?
C49 C50 C51 C52 -1.3(6) . . . . ?
C50 C51 C52 C53 1.0(6) . . . . ?
C51 C52 C53 C48 0.3(5) . . . . ?
C53 C48 C49 C50 0.9(5) . . . . ?
C54 P4 N4 Dy1 -113.75(11) . . . . ?
C54 P4 N4 Si4 85.8(2) . . . . ?
C54 P4 C32 Dy1 112.00(12) . . . . ?
C54 P4 C48 C49 -23.2(3) . . . . ?
C54 P4 C48 C53 152.3(2) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C54 C59 C58 0.2(4) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C56 C57 C58 C59 0.4(5) . . . . ?
C57 C58 C59 C54 -0.3(5) . . . . ?
C59 C54 C55 C56 -0.2(4) . . . . ?
C60 Si4 N4 Dy1 162.40(18) . . . . ?
C60 Si4 N4 P4 -44.1(3) . . . . ?
C61 Si4 N4 Dy1 41.8(2) . . . . ?
C61 Si4 N4 P4 -164.7(2) . . . . ?
C62 Si4 N4 Dy1 -77.1(2) . . . . ?
C62 Si4 N4 P4 76.4(2) . . . . ?
K1 O1 C63 C64 -146.4(3) . . . . ?
K1 O1 C63 C68 33.3(4) . . . . ?
K1 O1 C82 C81 -33.7(4) . . . . ?
K1 O2 C68 C63 -35.1(4) . . . . ?
K1 O2 C68 C67 144.3(3) . . . . ?
K1 O2 C69 C70 39.9(3) . . . . ?
K1 O3 C70 C69 58.4(3) . . . . ?
K1 O3 C71 C72 -60.7(3) . . . . ?
K1 O4 C72 C71 -38.6(4) . . . . ?
K1 O4 C73 C74 -150.6(4) . . . . ?
K1 O4 C73 C78 29.7(4) . . . . ?
K1 O5 C78 C73 -35.0(4) . . . . ?
K1 O5 C78 C77 145.0(3) . . . . ?
K1 O5 C79 C80 41.0(4) . . . . ?
K1 O6 C80 C79 56.8(4) . . . . ?
K1 O6 C81 C82 -62.8(3) . . . . ?
K1 O7 C83 C84 145.1(2) . . . . ?
K1 O7 C86 C85 -168.1(2) . . . . ?
K1 C90 C91 C92 -79.2(6) . . . . ?
K1 C91 C92 C93 -84.7(5) . . . . ?
K1 C92 C93 C88 -75.6(5) . . . . ?
O1 C63 C64 C65 179.4(4) . . . . ?
O1 C63 C68 O2 0.5(5) . . . . ?
O1 C63 C68 C67 -179.0(4) . . . . ?
O2 C69 C70 O3 -66.8(4) . . . . ?
O3 C71 C72 O4 68.6(4) . . . . ?
O4 C73 C74 C75 178.2(5) . . . . ?
O4 C73 C78 O5 2.5(5) . . . . ?
O4 C73 C78 C77 -177.5(4) . . . . ?
O5 C79 C80 O6 -66.7(4) . . . . ?
O6 C81 C82 O1 65.3(4) . . . . ?
O7 C83 C84 C85 35.5(4) . . . . ?
C63 O1 C82 C81 179.0(3) . . . . ?
C63 C64 C65 C66 -0.8(8) . . . . ?
C64 C63 C68 O2 -179.7(4) . . . . ?
C64 C63 C68 C67 0.8(6) . . . . ?
C64 C65 C66 C67 1.6(8) . . . . ?
C65 C66 C67 C68 -1.2(8) . . . . ?
C66 C67 C68 O2 -179.4(4) . . . . ?
C66 C67 C68 C63 0.0(7) . . . . ?
C68 O2 C69 C70 -173.4(3) . . . . ?
C68 C63 C64 C65 -0.4(7) . . . . ?
C69 O2 C68 C63 179.2(3) . . . . ?
C69 O2 C68 C67 -1.3(6) . . . . ?
C70 O3 C71 C72 178.4(3) . . . . ?
C71 O3 C70 C69 178.3(3) . . . . ?
C72 O4 C73 C74 -9.4(6) . . . . ?
C72 O4 C73 C78 170.9(3) . . . . ?
C73 O4 C72 C71 178.8(3) . . . . ?
C73 C74 C75 C76 -0.4(9) . . . . ?
C74 C73 C78 O5 -177.2(4) . . . . ?
C74 C73 C78 C77 2.8(6) . . . . ?
C74 C75 C76 C77 2.1(9) . . . . ?
C75 C76 C77 C78 -1.3(8) . . . . ?
C76 C77 C78 O5 179.0(4) . . . . ?
C76 C77 C78 C73 -1.1(6) . . . . ?
C78 O5 C79 C80 -168.2(3) . . . . ?
C78 C73 C74 C75 -2.1(8) . . . . ?
C79 O5 C78 C73 175.1(3) . . . . ?
C79 O5 C78 C77 -5.0(6) . . . . ?
C80 O6 C81 C82 175.8(3) . . . . ?
C81 O6 C80 C79 178.3(3) . . . . ?
C82 O1 C63 C64 0.8(6) . . . . ?
C82 O1 C63 C68 -179.5(3) . . . . ?
C83 O7 C86 C85 -5.4(4) . . . . ?
C83 C84 C85 C86 -37.4(4) . . . . ?
C84 C85 C86 O7 27.1(4) . . . . ?
C86 O7 C83 C84 -19.4(4) . . . . ?
C87 C88 C89 C90 177.0(6) . . . . ?
C87 C88 C93 C92 -176.1(6) . . . . ?
C88 C89 C90 K1 67.2(6) . . . . ?
C88 C89 C90 C91 0.2(10) . . . . ?
C89 C88 C93 C92 4.8(9) . . . . ?
C89 C90 C91 K1 81.8(7) . . . . ?
C89 C90 C91 C92 2.7(11) . . . . ?
C90 C91 C92 K1 83.1(6) . . . . ?
C90 C91 C92 C93 -1.6(9) . . . . ?
C91 C92 C93 C88 -2.0(8) . . . . ?
C93 C88 C89 C90 -3.9(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 12 9 0.0855 3.0045 12.0035 9.0167 0.0460 0.2229 -0.9754
-1 -11 -12 0.0968 -1.0051 -11.0081 -12.0149 -0.0016 0.0451 0.9681
-7 -9 5 0.0984 -7.0005 -8.9888 4.9868 -0.1991 -0.8742 0.4786
7 4 -12 0.0984 6.9978 3.9836 -11.9936 0.2288 0.9705 -0.0004
5 -9 10 0.0607 4.9972 -9.0095 10.0032 -0.9877 0.2482 -0.0330
-5 9 -9 0.0558 -4.9971 9.0099 -9.0028 0.9530 -0.2674 -0.0001
-1 -12 12 0.0756 -1.0019 -11.9987 11.9946 -0.8778 -0.4218 0.2211
1 9 -16 0.0656 1.0004 8.9956 -15.9986 0.8886 0.4757 0.0592
-5 0 18 0.1679 -4.9961 0.0169 18.0017 -0.3689 -0.8521 -0.4531
-6 6 -9 0.0386 -5.9978 6.0105 -9.0063 0.8761 -0.3915 0.1763
2 -6 17 0.0798 2.0000 -5.9995 17.0049 -0.9490 -0.1676 -0.3264
7 -4 -11 0.1074 6.9953 -4.0197 -10.9994 -0.1475 0.8909 0.3601
4 -6 15 0.0601 3.9992 -6.0042 15.0065 -0.9820 0.0737 -0.3177

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_3Dy
_database_code_depnum_ccdc_archive 'CCDC 2051325'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl226
_manchester_internal_STL_name    DYLTH2
_manchester_internal_STL_number  528
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   08/09/2017
_manchester_internal_process_date 09/09/2017
_manchester_internal_process_user LTH
_manchester_internal_solution_date 06/11/2017
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 06/11/2017
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 06/11/2017
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 07/11/2017
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT910_3Dy                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 28 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Dy P4 S4, C12 H30 Na O6'
_chemical_formula_sum            'C62 H70 Dy Na O6 P4 S4'
_chemical_formula_weight         1348.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H68 P4 S4 Dy O6 Na'
_chemical_oxdiff_usercomment     DyLTH2
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1523(4)
_cell_length_b                   30.8391(9)
_cell_length_c                   15.6028(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.560(4)
_cell_angle_gamma                90
_cell_volume                     6376.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.7460
_cell_measurement_theta_min      3.6230
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 43 -5 0.0935
-2 -43 5 0.0935
-1 12 20 0.1437
1 -12 -20 0.1437
-13 -33 1 0.0799
18 -2 1 0.0508
-18 2 -1 0.0508
13 32 -8 0.0788
-1 -42 -6 0.1158
1 42 6 0.1158
-14 -9 19 0.1522
14 9 -19 0.1522
-14 29 11 0.1108
14 -29 -11 0.1108

_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9842 42.8698 -5.0442 0.9295 0.3957 -0.0594
-1.9842 -42.8698 5.0442 -0.9295 -0.3957 0.0594
-1.0553 12.0335 19.9587 0.1127 0.0623 0.9824
1.0553 -12.0335 -19.9587 -0.1127 -0.0623 -0.9824
-12.9741 -32.9635 1.0171 -0.9499 0.2411 -0.2735
17.9881 -1.9071 1.0332 0.3496 -0.8573 0.3288
-17.9881 1.9071 -1.0332 -0.3496 0.8573 -0.3288
12.9917 31.9412 -8.0072 0.9667 -0.2125 -0.0650
-0.9587 -41.9076 -5.9418 -0.8297 -0.3695 -0.4476
0.9587 41.9076 5.9418 0.8297 0.3695 0.4476
-14.0321 -8.9712 18.9632 -0.5869 0.4430 0.6545
14.0321 8.9712 -18.9632 0.5869 -0.4430 -0.6545
-14.0364 28.8927 10.9254 0.2146 0.8943 0.4023
14.0364 -28.8927 -10.9254 -0.2146 -0.8943 -0.4023

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32342
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  41.00   1.00   16.50    --   20.10 -37.00 120.00   25
  2  ω    -29.00  82.00   1.00   16.50    --   20.10  19.00 150.00  111
  3  ω     -6.00  58.00   1.00   16.50    --   20.10 -99.00 -90.00   64
  4  ω    -19.00   6.00   1.00   16.50    --  -18.77 -99.00-180.00   25
  5  ω    -53.00 -27.00   1.00   16.50    --   20.10 -37.00 120.00   26
  6  ω     65.00  94.00   1.00   16.50    --   20.10 178.00-120.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218658000
_diffrn_orient_matrix_UB_12      0.0200472000
_diffrn_orient_matrix_UB_13      -0.0052857000
_diffrn_orient_matrix_UB_21      -0.0461969000
_diffrn_orient_matrix_UB_22      0.0106907000
_diffrn_orient_matrix_UB_23      -0.0057655000
_diffrn_orient_matrix_UB_31      0.0158960000
_diffrn_orient_matrix_UB_32      0.0035189000
_diffrn_orient_matrix_UB_33      0.0479398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9685
_reflns_number_total             13023
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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         0.757
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.100
_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     709
_refine_ls_number_reflns         13023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0459
_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)+(0.0153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0709
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,H57B), C60(H60A,
 H60B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.52031(2) 0.63251(2) 0.31364(2) 0.02094(5) Uani 1 1 d . . . . .
S1 S 0.57651(7) 0.59746(3) 0.17425(6) 0.0247(2) Uani 1 1 d . . . . .
S2 S 0.61005(7) 0.68633(3) 0.45963(6) 0.0268(2) Uani 1 1 d . . . . .
S3 S 0.46880(7) 0.55604(3) 0.37979(6) 0.0265(2) Uani 1 1 d . . . . .
S4 S 0.42354(7) 0.70060(4) 0.19466(6) 0.0298(2) Uani 1 1 d . . . . .
P1 P 0.71483(7) 0.60585(3) 0.27239(6) 0.0187(2) Uani 1 1 d . . . . .
P2 P 0.73433(7) 0.65526(3) 0.45303(6) 0.0186(2) Uani 1 1 d . . . . .
P3 P 0.32946(7) 0.58107(3) 0.31556(6) 0.0219(2) Uani 1 1 d . . . . .
P4 P 0.30239(7) 0.66870(3) 0.20524(6) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.7020(3) 0.61791(12) 0.3719(2) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.7884(3) 0.55731(12) 0.2739(2) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.7732(3) 0.53284(13) 0.1948(2) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.720617 0.540620 0.139625 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8332(3) 0.49772(15) 0.1955(3) 0.0419(12) Uani 1 1 d . . . . .
H4 H 0.820920 0.481139 0.141317 0.050 Uiso 1 1 calc R . . . .
C5 C 0.9108(3) 0.48647(14) 0.2741(3) 0.0343(11) Uani 1 1 d . . . . .
H5 H 0.952696 0.462374 0.274260 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9277(3) 0.51034(13) 0.3529(2) 0.0311(10) Uani 1 1 d . . . . .
H6 H 0.981728 0.502860 0.407309 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8661(3) 0.54507(13) 0.3529(2) 0.0257(9) Uani 1 1 d . . . . .
H7 H 0.877172 0.560812 0.407923 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7814(3) 0.64683(12) 0.2310(2) 0.0204(9) Uani 1 1 d . . . . .
C9 C 0.7405(3) 0.68776(13) 0.2144(2) 0.0254(9) Uani 1 1 d . . . . .
H9 H 0.678796 0.693339 0.223783 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7864(3) 0.72091(14) 0.1845(2) 0.0300(10) Uani 1 1 d . . . . .
H10 H 0.755758 0.748738 0.172401 0.036 Uiso 1 1 calc R . . . .
C11 C 0.8774(3) 0.71350(14) 0.1723(2) 0.0330(11) Uani 1 1 d . . . . .
H11 H 0.910122 0.736151 0.152141 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9193(3) 0.67305(15) 0.1896(3) 0.0369(11) Uani 1 1 d . . . . .
H12 H 0.981649 0.667757 0.181347 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8728(3) 0.63964(14) 0.2189(2) 0.0294(10) Uani 1 1 d . . . . .
H13 H 0.903362 0.611798 0.230751 0.035 Uiso 1 1 calc R . . . .
C14 C 0.7936(3) 0.63065(13) 0.5656(2) 0.0210(8) Uani 1 1 d . . . . .
C15 C 0.7873(3) 0.58657(14) 0.5749(2) 0.0339(11) Uani 1 1 d . . . . .
H15 H 0.758163 0.569017 0.522184 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8233(3) 0.56746(15) 0.6612(3) 0.0434(12) Uani 1 1 d . . . . .
H16 H 0.818070 0.536996 0.667380 0.052 Uiso 1 1 calc R . . . .
C17 C 0.8667(3) 0.59292(15) 0.7377(2) 0.0369(11) Uani 1 1 d . . . . .
H17 H 0.891161 0.580050 0.796724 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8746(3) 0.63699(15) 0.7282(2) 0.0362(11) Uani 1 1 d . . . . .
H18 H 0.905652 0.654379 0.780907 0.043 Uiso 1 1 calc R . . . .
C19 C 0.8378(3) 0.65618(13) 0.6429(2) 0.0289(10) Uani 1 1 d . . . . .
H19 H 0.842644 0.686679 0.636974 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8245(3) 0.69648(12) 0.4478(2) 0.0190(9) Uani 1 1 d . . . . .
C21 C 0.8023(3) 0.73999(14) 0.4400(2) 0.0325(10) Uani 1 1 d . . . . .
H21 H 0.738494 0.749569 0.440114 0.039 Uiso 1 1 calc R . . . .
C22 C 0.8711(3) 0.77006(15) 0.4321(3) 0.0398(12) Uani 1 1 d . . . . .
H22 H 0.854946 0.800064 0.428019 0.048 Uiso 1 1 calc R . . . .
C23 C 0.9622(3) 0.75680(15) 0.4300(2) 0.0358(11) Uani 1 1 d . . . . .
H23 H 1.009404 0.777449 0.424192 0.043 Uiso 1 1 calc R . . . .
C24 C 0.9852(3) 0.71339(15) 0.4363(3) 0.0412(12) Uani 1 1 d . . . . .
H24 H 1.048056 0.703930 0.433815 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9176(3) 0.68353(14) 0.4463(2) 0.0322(10) Uani 1 1 d . . . . .
H25 H 0.934970 0.653650 0.452227 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3423(3) 0.63178(12) 0.2875(2) 0.0203(8) Uani 1 1 d . . . . .
C27 C 0.2571(3) 0.57488(13) 0.3915(2) 0.0275(10) Uani 1 1 d . . . . .
C28 C 0.1803(3) 0.60382(15) 0.3828(3) 0.0428(12) Uani 1 1 d . . . . .
H28 H 0.167976 0.626911 0.339966 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1208(4) 0.59937(17) 0.4366(3) 0.0598(15) Uani 1 1 d . . . . .
H29 H 0.067596 0.619305 0.430256 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1387(4) 0.56643(18) 0.4985(3) 0.0564(16) Uani 1 1 d . . . . .
H30 H 0.097695 0.563446 0.535086 0.068 Uiso 1 1 calc R . . . .
C31 C 0.2157(4) 0.53746(17) 0.5083(3) 0.0485(14) Uani 1 1 d . . . . .
H31 H 0.228161 0.514598 0.551657 0.058 Uiso 1 1 calc R . . . .
C32 C 0.2752(3) 0.54180(14) 0.4544(2) 0.0351(11) Uani 1 1 d . . . . .
H32 H 0.328544 0.521876 0.461076 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2601(3) 0.54626(13) 0.2189(2) 0.0258(9) Uani 1 1 d . . . . .
C34 C 0.1632(3) 0.53095(13) 0.2037(3) 0.0331(10) Uani 1 1 d . . . . .
H34 H 0.132252 0.536653 0.247610 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1113(3) 0.50761(14) 0.1261(3) 0.0405(12) Uani 1 1 d . . . . .
H35 H 0.045294 0.497253 0.116912 0.049 Uiso 1 1 calc R . . . .
C36 C 0.1555(3) 0.49927(15) 0.0615(3) 0.0401(12) Uani 1 1 d . . . . .
H36 H 0.119974 0.483019 0.008136 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2508(3) 0.51456(14) 0.0747(3) 0.0383(11) Uani 1 1 d . . . . .
H37 H 0.280902 0.509113 0.030151 0.046 Uiso 1 1 calc R . . . .
C38 C 0.3029(3) 0.53784(13) 0.1527(2) 0.0306(10) Uani 1 1 d . . . . .
H38 H 0.368766 0.548244 0.161258 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2223(3) 0.70956(13) 0.2295(2) 0.0242(9) Uani 1 1 d . . . . .
C40 C 0.1568(3) 0.73577(13) 0.1631(3) 0.0316(10) Uani 1 1 d . . . . .
H40 H 0.148981 0.731240 0.100718 0.038 Uiso 1 1 calc R . . . .
C41 C 0.1027(3) 0.76808(14) 0.1848(3) 0.0373(11) Uani 1 1 d . . . . .
H41 H 0.057832 0.785521 0.137879 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1137(3) 0.77525(15) 0.2752(3) 0.0411(12) Uani 1 1 d . . . . .
H42 H 0.077693 0.798078 0.290759 0.049 Uiso 1 1 calc R . . . .
C43 C 0.1773(3) 0.74913(14) 0.3426(3) 0.0362(11) Uani 1 1 d . . . . .
H43 H 0.183767 0.753669 0.404642 0.043 Uiso 1 1 calc R . . . .
C44 C 0.2317(3) 0.71630(13) 0.3206(2) 0.0299(10) Uani 1 1 d . . . . .
H44 H 0.275318 0.698415 0.367491 0.036 Uiso 1 1 calc R . . . .
C45 C 0.2261(3) 0.64807(13) 0.0923(2) 0.0281(10) Uani 1 1 d . . . . .
C46 C 0.1306(3) 0.63227(15) 0.0773(3) 0.0418(11) Uani 1 1 d . . . . .
H46 H 0.103029 0.633994 0.124632 0.050 Uiso 1 1 calc R . . . .
C47 C 0.0741(3) 0.61380(16) -0.0064(3) 0.0543(14) Uani 1 1 d . . . . .
H47 H 0.008064 0.603190 -0.016444 0.065 Uiso 1 1 calc R . . . .
C48 C 0.1144(4) 0.61100(16) -0.0747(3) 0.0555(15) Uani 1 1 d . . . . .
H48 H 0.076125 0.598386 -0.131941 0.067 Uiso 1 1 calc R . . . .
C49 C 0.2089(4) 0.62623(17) -0.0605(3) 0.0623(16) Uani 1 1 d . . . . .
H49 H 0.236551 0.623974 -0.107769 0.075 Uiso 1 1 calc R . . . .
C50 C 0.2653(4) 0.64508(15) 0.0227(3) 0.0473(13) Uani 1 1 d . . . . .
H50 H 0.330993 0.655942 0.031842 0.057 Uiso 1 1 calc R . . . .
Na1 Na 0.49252(11) 0.86844(5) 0.29418(9) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.48293(19) 0.82621(9) 0.41544(16) 0.0287(7) Uani 1 1 d . . . . .
O2 O 0.6593(2) 0.85942(10) 0.40164(16) 0.0379(8) Uani 1 1 d . . . . .
O3 O 0.4382(2) 0.93061(9) 0.35193(17) 0.0370(7) Uani 1 1 d . . . . .
O4 O 0.5331(2) 0.92838(11) 0.22192(18) 0.0486(9) Uani 1 1 d . . . . .
O5 O 0.5022(2) 0.81405(10) 0.19702(17) 0.0412(8) Uani 1 1 d . . . . .
O6 O 0.3318(2) 0.86069(10) 0.17413(17) 0.0397(8) Uani 1 1 d . . . . .
C51 C 0.4127(3) 0.79166(14) 0.3976(3) 0.0428(12) Uani 1 1 d . . . . .
H51A H 0.345717 0.802165 0.359536 0.064 Uiso 1 1 calc GR . . . .
H51B H 0.410145 0.780491 0.455498 0.064 Uiso 1 1 calc GR . . . .
H51C H 0.433646 0.768428 0.365243 0.064 Uiso 1 1 calc GR . . . .
C52 C 0.5794(3) 0.81327(15) 0.4757(3) 0.0423(12) Uani 1 1 d . . . . .
H52A H 0.601933 0.787277 0.451001 0.051 Uiso 1 1 calc R . . . .
H52B H 0.575576 0.805685 0.536088 0.051 Uiso 1 1 calc R . . . .
C53 C 0.6524(3) 0.84875(14) 0.4866(2) 0.0363(11) Uani 1 1 d . . . . .
H53A H 0.630658 0.874511 0.512684 0.044 Uiso 1 1 calc R . . . .
H53B H 0.719497 0.839707 0.529381 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7284(3) 0.89342(18) 0.4085(3) 0.0646(16) Uani 1 1 d . . . . .
H54A H 0.731589 0.899473 0.347961 0.097 Uiso 1 1 calc GR . . . .
H54B H 0.795385 0.884878 0.450455 0.097 Uiso 1 1 calc GR . . . .
H54C H 0.706181 0.919495 0.431999 0.097 Uiso 1 1 calc GR . . . .
C55 C 0.4421(4) 0.93698(17) 0.4430(3) 0.0665(17) Uani 1 1 d . . . . .
H55A H 0.425767 0.909739 0.466996 0.100 Uiso 1 1 calc GR . . . .
H55B H 0.393160 0.959289 0.443900 0.100 Uiso 1 1 calc GR . . . .
H55C H 0.510099 0.946319 0.481085 0.100 Uiso 1 1 calc GR . . . .
C56 C 0.4622(4) 0.96874(15) 0.3139(3) 0.0561(14) Uani 1 1 d . . . . .
H56A H 0.530776 0.978676 0.351498 0.067 Uiso 1 1 calc R . . . .
H56B H 0.413721 0.991989 0.313309 0.067 Uiso 1 1 calc R . . . .
C57 C 0.4576(4) 0.95970(16) 0.2192(3) 0.0569(15) Uani 1 1 d . . . . .
H57A H 0.390016 0.948444 0.182295 0.068 Uiso 1 1 calc R . . . .
H57B H 0.469394 0.986757 0.190263 0.068 Uiso 1 1 calc R . . . .
C58 C 0.5459(4) 0.92393(18) 0.1358(3) 0.0776(19) Uani 1 1 d . . . . .
H58A H 0.593342 0.900278 0.139135 0.116 Uiso 1 1 calc GR . . . .
H58B H 0.572582 0.951041 0.120602 0.116 Uiso 1 1 calc GR . . . .
H58C H 0.480689 0.917401 0.088369 0.116 Uiso 1 1 calc GR . . . .
C59 C 0.5933(3) 0.79579(16) 0.1957(3) 0.0513(13) Uani 1 1 d . . . . .
H59A H 0.618746 0.813074 0.155801 0.077 Uiso 1 1 calc GR . . . .
H59B H 0.580942 0.766001 0.172615 0.077 Uiso 1 1 calc GR . . . .
H59C H 0.643296 0.795632 0.257944 0.077 Uiso 1 1 calc GR . . . .
C60 C 0.4220(3) 0.81353(15) 0.1114(3) 0.0436(12) Uani 1 1 d . . . . .
H60A H 0.419845 0.785174 0.081004 0.052 Uiso 1 1 calc R . . . .
H60B H 0.432415 0.836477 0.071198 0.052 Uiso 1 1 calc R . . . .
C61 C 0.3259(3) 0.82107(16) 0.1271(3) 0.0473(13) Uani 1 1 d . . . . .
H61A H 0.269285 0.822091 0.067763 0.057 Uiso 1 1 calc R . . . .
H61B H 0.313397 0.796998 0.163726 0.057 Uiso 1 1 calc R . . . .
C62 C 0.2440(3) 0.86964(16) 0.1940(3) 0.0457(12) Uani 1 1 d . . . . .
H62A H 0.236512 0.847972 0.237088 0.069 Uiso 1 1 calc GR . . . .
H62B H 0.184990 0.868593 0.137345 0.069 Uiso 1 1 calc GR . . . .
H62C H 0.249389 0.898572 0.221244 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 S1 2.7832(9) . ?
Dy1 S2 2.7430(10) . ?
Dy1 S3 2.7725(10) . ?
Dy1 S4 2.8189(10) . ?
Dy1 C1 2.449(3) . ?
Dy1 C26 2.407(3) . ?
S1 P1 2.0343(13) . ?
S2 P2 2.0370(13) . ?
S3 P3 2.0251(14) . ?
S4 P4 2.0331(14) . ?
P1 C1 1.667(3) . ?
P1 C2 1.819(4) . ?
P1 C8 1.824(4) . ?
P2 C1 1.653(3) . ?
P2 C14 1.825(3) . ?
P2 C20 1.823(4) . ?
P3 C26 1.651(4) . ?
P3 C27 1.827(4) . ?
P3 C33 1.831(4) . ?
P4 C26 1.659(4) . ?
P4 C39 1.821(4) . ?
P4 C45 1.827(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(5) . ?
C8 C13 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 C19 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(5) . ?
C20 C25 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.376(5) . ?
C27 C32 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(5) . ?
C33 C38 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 C44 1.397(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(5) . ?
C45 C50 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.360(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(6) . ?
C50 H50 0.9500 . ?
Na1 O1 2.340(3) . ?
Na1 O2 2.383(3) . ?
Na1 O3 2.359(3) . ?
Na1 O4 2.339(3) . ?
Na1 O5 2.297(3) . ?
Na1 O6 2.398(3) . ?
O1 C51 1.416(4) . ?
O1 C52 1.416(4) . ?
O2 C53 1.401(4) . ?
O2 C54 1.412(5) . ?
O3 C55 1.416(4) . ?
O3 C56 1.411(5) . ?
O4 C57 1.429(5) . ?
O4 C58 1.425(4) . ?
O5 C59 1.413(4) . ?
O5 C60 1.417(4) . ?
O6 C61 1.413(5) . ?
O6 C62 1.409(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.474(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.483(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.483(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
S1 Dy1 S4 88.89(3) . . ?
S2 Dy1 S1 135.06(3) . . ?
S2 Dy1 S3 108.13(3) . . ?
S2 Dy1 S4 94.15(3) . . ?
S3 Dy1 S1 98.35(3) . . ?
S3 Dy1 S4 138.45(3) . . ?
C1 Dy1 S1 70.59(7) . . ?
C1 Dy1 S2 71.55(8) . . ?
C1 Dy1 S3 94.85(9) . . ?
C1 Dy1 S4 125.82(8) . . ?
C26 Dy1 S1 115.67(8) . . ?
C26 Dy1 S2 107.36(8) . . ?
C26 Dy1 S3 70.06(9) . . ?
C26 Dy1 S4 69.97(9) . . ?
C26 Dy1 C1 164.01(11) . . ?
P1 S1 Dy1 79.98(4) . . ?
P2 S2 Dy1 80.19(4) . . ?
P3 S3 Dy1 80.16(4) . . ?
P4 S4 Dy1 79.32(4) . . ?
C1 P1 S1 109.78(13) . . ?
C1 P1 C2 114.88(17) . . ?
C1 P1 C8 114.46(17) . . ?
C2 P1 S1 107.46(13) . . ?
C2 P1 C8 102.15(17) . . ?
C8 P1 S1 107.54(12) . . ?
C1 P2 S2 110.77(13) . . ?
C1 P2 C14 110.94(18) . . ?
C1 P2 C20 117.48(16) . . ?
C14 P2 S2 105.09(11) . . ?
C20 P2 S2 107.74(13) . . ?
C20 P2 C14 103.92(16) . . ?
C26 P3 S3 108.29(13) . . ?
C26 P3 C27 114.20(19) . . ?
C26 P3 C33 114.44(16) . . ?
C27 P3 S3 108.01(14) . . ?
C27 P3 C33 102.25(17) . . ?
C33 P3 S3 109.37(13) . . ?
C26 P4 S4 109.11(13) . . ?
C26 P4 C39 112.46(17) . . ?
C26 P4 C45 115.59(18) . . ?
C39 P4 S4 106.62(13) . . ?
C39 P4 C45 103.95(18) . . ?
C45 P4 S4 108.64(13) . . ?
P1 C1 Dy1 97.99(15) . . ?
P2 C1 Dy1 97.37(15) . . ?
P2 C1 P1 141.0(2) . . ?
C3 C2 P1 121.6(3) . . ?
C7 C2 P1 120.5(3) . . ?
C7 C2 C3 117.8(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 P1 117.8(3) . . ?
C9 C8 C13 118.1(4) . . ?
C13 C8 P1 124.0(3) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 119.2(3) . . ?
C15 C14 C19 119.6(3) . . ?
C19 C14 P2 120.9(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P2 122.9(3) . . ?
C21 C20 C25 118.0(4) . . ?
C25 C20 P2 119.0(3) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
P3 C26 Dy1 99.77(17) . . ?
P3 C26 P4 144.7(2) . . ?
P4 C26 Dy1 100.17(16) . . ?
C28 C27 P3 118.1(3) . . ?
C28 C27 C32 119.6(4) . . ?
C32 C27 P3 122.3(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P3 123.5(3) . . ?
C34 C33 C38 118.1(4) . . ?
C38 C33 P3 118.2(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P4 123.5(3) . . ?
C40 C39 C44 118.3(4) . . ?
C44 C39 P4 118.1(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 P4 119.9(3) . . ?
C46 C45 C50 118.9(4) . . ?
C50 C45 P4 121.0(3) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.2(4) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
O1 Na1 O2 71.97(10) . . ?
O1 Na1 O3 91.39(10) . . ?
O1 Na1 O6 105.53(11) . . ?
O2 Na1 O6 166.31(13) . . ?
O3 Na1 O2 101.60(11) . . ?
O3 Na1 O6 91.85(11) . . ?
O4 Na1 O1 157.41(12) . . ?
O4 Na1 O2 94.67(12) . . ?
O4 Na1 O3 73.13(11) . . ?
O4 Na1 O6 91.62(11) . . ?
O5 Na1 O1 99.27(11) . . ?
O5 Na1 O2 96.05(11) . . ?
O5 Na1 O3 161.53(12) . . ?
O5 Na1 O4 100.22(11) . . ?
O5 Na1 O6 70.84(11) . . ?
C51 O1 Na1 119.7(2) . . ?
C52 O1 Na1 112.2(2) . . ?
C52 O1 C51 111.4(3) . . ?
C53 O2 Na1 108.2(2) . . ?
C53 O2 C54 112.2(3) . . ?
C54 O2 Na1 117.1(3) . . ?
C55 O3 Na1 126.4(3) . . ?
C56 O3 Na1 111.0(2) . . ?
C56 O3 C55 112.1(4) . . ?
C57 O4 Na1 104.0(2) . . ?
C58 O4 Na1 120.8(3) . . ?
C58 O4 C57 112.2(4) . . ?
C59 O5 Na1 124.5(3) . . ?
C59 O5 C60 114.5(3) . . ?
C60 O5 Na1 114.7(2) . . ?
C61 O6 Na1 111.0(3) . . ?
C62 O6 Na1 118.5(2) . . ?
C62 O6 C61 112.8(3) . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 H52A 109.7 . . ?
O1 C52 H52B 109.7 . . ?
O1 C52 C53 109.9(3) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
O2 C53 C52 110.2(3) . . ?
O2 C53 H53A 109.6 . . ?
O2 C53 H53B 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
O2 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
O2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
O3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 C56 H56A 109.8 . . ?
O3 C56 H56B 109.8 . . ?
O3 C56 C57 109.2(4) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O4 C57 C56 109.0(4) . . ?
O4 C57 H57A 109.9 . . ?
O4 C57 H57B 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 H60A 110.0 . . ?
O5 C60 H60B 110.0 . . ?
O5 C60 C61 108.6(3) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
O6 C61 C60 109.4(4) . . ?
O6 C61 H61A 109.8 . . ?
O6 C61 H61B 109.8 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.726
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_3Gd
_database_code_depnum_ccdc_archive 'CCDC 2051327'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl312
_manchester_internal_STL_name    GDFO2
_manchester_internal_coll_client FO
_manchester_internal_coll_date   14/02/2018
_manchester_internal_process_date 26/02/2018
_manchester_internal_process_user LTH
_manchester_internal_solution_date 26/02/2018
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 26/02/2018
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 26/02/2018
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 12/03/2018
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT910_3Gd                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop
;
_vrf_PLAT973_3Gd                 
;
PROBLEM: Check Calcd Positive Resid. Density on Gd1 2.37 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not chemically 
significant.
;
_audit_creation_date             2018-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Gd P4 S4, C12 H30 Na O6'
_chemical_formula_sum            'C62 H70 Gd Na O6 P4 S4'
_chemical_formula_weight         1343.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Gd P4 S4 C60 H60 O6 Na'
_chemical_oxdiff_usercomment     FO/STL
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1998(4)
_cell_length_b                   30.9404(6)
_cell_length_c                   15.6211(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.508(3)
_cell_angle_gamma                90
_cell_volume                     6428.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1940
_cell_measurement_theta_min      2.7430
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -33 -10 0.0742
5 33 10 0.0742
-20 1 6 0.0800
11 -30 -14 0.0421
-12 29 14 0.0540
3 -42 3 0.0547
-3 42 -3 0.0547
-7 2 22 0.0297
7 -2 -22 0.0297
9 -39 1 0.0537

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0080 -32.9642 -9.9741 0.0695 -0.7687 0.6095
5.0080 32.9642 9.9741 -0.0695 0.7687 -0.6095
-19.9774 0.9477 6.1028 -0.0467 0.3705 0.9290
10.9733 -29.9273 -14.0557 0.0787 -0.9815 -0.1697
-11.9723 28.9262 14.0607 -0.0762 0.9746 0.2272
3.0570 -41.9552 2.9615 0.7797 -0.6118 0.0805
-3.0570 41.9552 -2.9615 -0.7797 0.6118 -0.0805
-6.9098 1.9535 22.0114 0.6851 0.7277 0.0382
6.9098 -1.9535 -22.0114 -0.6851 -0.7277 -0.0382
9.0459 -38.9426 0.9324 0.7367 -0.6760 -0.2171

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1779
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            156285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   17.50    --  -18.62 -99.00   0.00   45
  2  ω    -46.00  54.00   1.00   17.50    --  -18.62  37.00-120.00  100
  3  ω    -96.00 -35.00   1.00   17.50    --  -18.62-178.00  60.00   61
  4  ω    -49.00  42.00   1.00   17.50    --   20.02 -57.00 -30.00   91
  5  ω     -2.00  89.00   1.00   17.50    --   20.02  57.00 -30.00   91
  6  ω    -12.00  91.00   1.00   17.50    --   20.02  77.00-150.00  103
  7  ω     35.00  98.00   1.00   17.50    --   20.02 178.00 -60.00   63
  8  ω    -12.00  91.00   1.00   17.50    --   20.02  77.00  90.00  103
  9  ω    -92.00  55.00   1.00   17.50    --  -18.62   0.00  90.00  147
 10  ω    -93.00  31.00   1.00   17.50    --  -18.62 -19.00-120.00  124
 11  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00  90.00   84
 12  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00-180.00   84
 13  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00 -60.00   84
 14  ω     35.00  98.00   1.00   17.50    --   20.02 178.00-180.00   63
 15  ω    -20.00  20.00   1.00   17.50    --  -18.62 -99.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127613000
_diffrn_orient_matrix_UB_12      -0.0150808000
_diffrn_orient_matrix_UB_13      0.0364710000
_diffrn_orient_matrix_UB_21      -0.0089858000
_diffrn_orient_matrix_UB_22      0.0159621000
_diffrn_orient_matrix_UB_23      0.0288244000
_diffrn_orient_matrix_UB_31      -0.0509978000
_diffrn_orient_matrix_UB_32      -0.0066002000
_diffrn_orient_matrix_UB_33      -0.0136900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9013
_reflns_number_total             14169
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         14169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.023
_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)+(0.0633P)²+2.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1520
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,H57B), C60(H60A,
 H60B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.52043(2) 0.36746(2) 0.31349(2) 0.03196(10) Uani 1 1 d . . . . .
S1 S 0.57880(10) 0.40274(5) 0.17458(10) 0.0351(3) Uani 1 1 d . . . . .
S2 S 0.61264(11) 0.31334(5) 0.45964(10) 0.0382(4) Uani 1 1 d . . . . .
S3 S 0.46755(11) 0.44437(4) 0.37917(10) 0.0376(3) Uani 1 1 d . . . . .
S4 S 0.42084(11) 0.29984(5) 0.19324(11) 0.0420(4) Uani 1 1 d . . . . .
P1 P 0.71696(10) 0.39424(4) 0.27344(10) 0.0294(3) Uani 1 1 d . . . . .
P2 P 0.73641(10) 0.34497(4) 0.45348(10) 0.0297(3) Uani 1 1 d . . . . .
P3 P 0.32835(11) 0.41924(4) 0.31625(10) 0.0328(3) Uani 1 1 d . . . . .
P4 P 0.30070(11) 0.33181(4) 0.20542(10) 0.0334(3) Uani 1 1 d . . . . .
C1 C 0.7056(4) 0.38264(16) 0.3725(4) 0.0314(13) Uani 1 1 d . . . . .
C2 C 0.7909(4) 0.44306(16) 0.2738(4) 0.0305(12) Uani 1 1 d . . . . .
C3 C 0.7743(4) 0.46720(19) 0.1945(4) 0.0426(15) Uani 1 1 d . . . . .
H3 H 0.721114 0.459611 0.139875 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8358(5) 0.50248(19) 0.1953(5) 0.0527(18) Uani 1 1 d . . . . .
H4 H 0.823896 0.519030 0.141296 0.063 Uiso 1 1 calc R . . . .
C5 C 0.9134(5) 0.51336(19) 0.2737(4) 0.0479(16) Uani 1 1 d . . . . .
H5 H 0.955565 0.537192 0.273788 0.057 Uiso 1 1 calc R . . . .
C6 C 0.9299(4) 0.48975(18) 0.3522(4) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.983869 0.497296 0.406348 0.051 Uiso 1 1 calc R . . . .
C7 C 0.8683(4) 0.45486(18) 0.3529(4) 0.0383(14) Uani 1 1 d . . . . .
H7 H 0.879431 0.439114 0.407792 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7836(4) 0.35312(16) 0.2319(4) 0.0307(12) Uani 1 1 d . . . . .
C9 C 0.7415(4) 0.31217(17) 0.2156(4) 0.0369(13) Uani 1 1 d . . . . .
H9 H 0.680113 0.306844 0.225279 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7873(4) 0.27886(19) 0.1856(4) 0.0418(15) Uani 1 1 d . . . . .
H10 H 0.756455 0.251184 0.173359 0.050 Uiso 1 1 calc R . . . .
C11 C 0.8774(5) 0.28592(18) 0.1734(4) 0.0427(15) Uani 1 1 d . . . . .
H11 H 0.909651 0.263122 0.153580 0.051 Uiso 1 1 calc R . . . .
C12 C 0.9207(5) 0.3267(2) 0.1903(5) 0.0481(16) Uani 1 1 d . . . . .
H12 H 0.983005 0.331718 0.182186 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8740(4) 0.36016(18) 0.2189(4) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.904047 0.388010 0.229656 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7948(4) 0.36897(17) 0.5663(4) 0.0315(12) Uani 1 1 d . . . . .
C15 C 0.7883(4) 0.41368(18) 0.5766(4) 0.0423(15) Uani 1 1 d . . . . .
H15 H 0.759650 0.431427 0.524313 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8233(5) 0.4321(2) 0.6626(4) 0.0516(17) Uani 1 1 d . . . . .
H16 H 0.818274 0.462475 0.669039 0.062 Uiso 1 1 calc R . . . .
C17 C 0.8657(5) 0.4067(2) 0.7393(4) 0.0487(16) Uani 1 1 d . . . . .
H17 H 0.888129 0.419357 0.798380 0.058 Uiso 1 1 calc R . . . .
C18 C 0.8752(5) 0.3626(2) 0.7294(4) 0.0497(17) Uani 1 1 d . . . . .
H18 H 0.907075 0.345132 0.781651 0.060 Uiso 1 1 calc R . . . .
C19 C 0.8381(4) 0.34380(19) 0.6432(4) 0.0410(14) Uani 1 1 d . . . . .
H19 H 0.842629 0.313391 0.637057 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8261(4) 0.30375(17) 0.4484(4) 0.0317(13) Uani 1 1 d . . . . .
C21 C 0.8030(5) 0.25996(18) 0.4417(4) 0.0470(16) Uani 1 1 d . . . . .
H21 H 0.740158 0.250317 0.443305 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8728(5) 0.23023(19) 0.4326(5) 0.0531(18) Uani 1 1 d . . . . .
H22 H 0.856823 0.200310 0.427988 0.064 Uiso 1 1 calc R . . . .
C23 C 0.9641(5) 0.24338(19) 0.4302(4) 0.0481(17) Uani 1 1 d . . . . .
H23 H 1.011163 0.222709 0.424742 0.058 Uiso 1 1 calc R . . . .
C24 C 0.9873(5) 0.2872(2) 0.4359(5) 0.0530(18) Uani 1 1 d . . . . .
H24 H 1.049674 0.296904 0.433066 0.064 Uiso 1 1 calc R . . . .
C25 C 0.9181(4) 0.31651(19) 0.4458(4) 0.0458(16) Uani 1 1 d . . . . .
H25 H 0.934465 0.346392 0.450898 0.055 Uiso 1 1 calc R . . . .
C26 C 0.3400(4) 0.36799(17) 0.2875(4) 0.0334(13) Uani 1 1 d . . . . .
C27 C 0.2590(4) 0.45365(16) 0.2195(4) 0.0366(14) Uani 1 1 d . . . . .
C28 C 0.1625(4) 0.46888(18) 0.2049(4) 0.0434(15) Uani 1 1 d . . . . .
H28 H 0.131459 0.463117 0.248615 0.052 Uiso 1 1 calc R . . . .
C29 C 0.1114(5) 0.49237(19) 0.1271(5) 0.0502(17) Uani 1 1 d . . . . .
H29 H 0.045544 0.502630 0.118193 0.060 Uiso 1 1 calc R . . . .
C30 C 0.1544(5) 0.5012(2) 0.0621(5) 0.0523(18) Uani 1 1 d . . . . .
H30 H 0.119072 0.517546 0.009109 0.063 Uiso 1 1 calc R . . . .
C31 C 0.2500(5) 0.4858(2) 0.0760(5) 0.0542(18) Uani 1 1 d . . . . .
H31 H 0.280273 0.491184 0.031607 0.065 Uiso 1 1 calc R . . . .
C32 C 0.3020(5) 0.46249(19) 0.1537(4) 0.0445(15) Uani 1 1 d . . . . .
H32 H 0.367919 0.452398 0.162488 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2580(4) 0.42553(18) 0.3925(4) 0.0381(14) Uani 1 1 d . . . . .
C34 C 0.1812(5) 0.3965(2) 0.3864(5) 0.0557(19) Uani 1 1 d . . . . .
H34 H 0.168152 0.373196 0.344264 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1233(6) 0.4014(2) 0.4413(6) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.070984 0.381429 0.436997 0.085 Uiso 1 1 calc R . . . .
C36 C 0.1422(6) 0.4354(3) 0.5022(5) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.102557 0.438689 0.539776 0.082 Uiso 1 1 calc R . . . .
C37 C 0.2171(5) 0.4644(2) 0.5093(5) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.229547 0.487689 0.551429 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2756(5) 0.45939(19) 0.4537(4) 0.0432(15) Uani 1 1 d . . . . .
H38 H 0.327792 0.479468 0.458226 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2239(4) 0.35207(18) 0.0927(4) 0.0390(14) Uani 1 1 d . . . . .
C40 C 0.2630(6) 0.3556(2) 0.0234(5) 0.0593(19) Uani 1 1 d . . . . .
H40 H 0.329264 0.345607 0.033418 0.071 Uiso 1 1 calc R . . . .
C41 C 0.2063(7) 0.3736(2) -0.0614(5) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.232614 0.374752 -0.109512 0.085 Uiso 1 1 calc R . . . .
C42 C 0.1124(7) 0.3895(2) -0.0737(5) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.074067 0.402428 -0.130366 0.085 Uiso 1 1 calc R . . . .
C43 C 0.0729(6) 0.3869(2) -0.0054(6) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.007334 0.397658 -0.015309 0.084 Uiso 1 1 calc R . . . .
C44 C 0.1285(5) 0.3685(2) 0.0785(5) 0.0569(19) Uani 1 1 d . . . . .
H44 H 0.101233 0.367176 0.125975 0.068 Uiso 1 1 calc R . . . .
C45 C 0.2214(4) 0.29063(16) 0.2295(4) 0.0346(13) Uani 1 1 d . . . . .
C46 C 0.1571(4) 0.26435(18) 0.1629(5) 0.0437(15) Uani 1 1 d . . . . .
H46 H 0.149750 0.268821 0.100682 0.052 Uiso 1 1 calc R . . . .
C47 C 0.1031(4) 0.23163(19) 0.1851(5) 0.0488(17) Uani 1 1 d . . . . .
H47 H 0.058470 0.214163 0.138352 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1141(5) 0.2245(2) 0.2747(5) 0.0518(18) Uani 1 1 d . . . . .
H48 H 0.078250 0.201625 0.289881 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1761(5) 0.25006(18) 0.3422(5) 0.0473(16) Uani 1 1 d . . . . .
H49 H 0.182391 0.245100 0.404005 0.057 Uiso 1 1 calc R . . . .
C50 C 0.2305(4) 0.28339(18) 0.3211(4) 0.0389(14) Uani 1 1 d . . . . .
H50 H 0.273400 0.301153 0.368265 0.047 Uiso 1 1 calc R . . . .
Na1 Na 0.49274(17) 0.13176(7) 0.29466(15) 0.0394(5) Uani 1 1 d . . . . .
O1 O 0.3317(3) 0.13961(13) 0.1749(3) 0.0494(11) Uani 1 1 d . . . . .
O2 O 0.5027(3) 0.18614(14) 0.1982(3) 0.0522(12) Uani 1 1 d . . . . .
O3 O 0.4837(3) 0.17387(12) 0.4169(3) 0.0408(10) Uani 1 1 d . . . . .
O4 O 0.6592(3) 0.14058(14) 0.4016(3) 0.0497(11) Uani 1 1 d . . . . .
O5 O 0.5318(4) 0.07133(15) 0.2226(3) 0.0621(13) Uani 1 1 d . . . . .
O6 O 0.4380(3) 0.06953(13) 0.3526(3) 0.0486(11) Uani 1 1 d . . . . .
C51 C 0.2446(5) 0.1306(2) 0.1956(5) 0.0536(18) Uani 1 1 d . . . . .
H51A H 0.247883 0.100879 0.218202 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.184981 0.133921 0.140341 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.240498 0.150705 0.242615 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.3264(5) 0.1798(2) 0.1278(5) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.313910 0.203694 0.164567 0.072 Uiso 1 1 calc R . . . .
H52B H 0.270173 0.178943 0.068394 0.072 Uiso 1 1 calc R . . . .
C53 C 0.4235(5) 0.1871(2) 0.1127(5) 0.0551(18) Uani 1 1 d . . . . .
H53A H 0.433778 0.164284 0.072335 0.066 Uiso 1 1 calc R . . . .
H53B H 0.422166 0.215434 0.082822 0.066 Uiso 1 1 calc R . . . .
C54 C 0.5928(5) 0.2047(2) 0.1952(5) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.645244 0.202757 0.255841 0.094 Uiso 1 1 calc GR . . . .
H54B H 0.580991 0.235054 0.176980 0.094 Uiso 1 1 calc GR . . . .
H54C H 0.614392 0.188964 0.150837 0.094 Uiso 1 1 calc GR . . . .
C55 C 0.4132(5) 0.2085(2) 0.3993(5) 0.0562(18) Uani 1 1 d . . . . .
H55A H 0.432119 0.231151 0.364508 0.084 Uiso 1 1 calc GR . . . .
H55B H 0.413132 0.220502 0.457401 0.084 Uiso 1 1 calc GR . . . .
H55C H 0.345830 0.197767 0.363967 0.084 Uiso 1 1 calc GR . . . .
C56 C 0.5802(5) 0.1876(2) 0.4751(5) 0.0569(19) Uani 1 1 d . . . . .
H56A H 0.577470 0.196228 0.535255 0.068 Uiso 1 1 calc R . . . .
H56B H 0.601961 0.212892 0.448052 0.068 Uiso 1 1 calc R . . . .
C57 C 0.6528(5) 0.1517(2) 0.4872(4) 0.0496(16) Uani 1 1 d . . . . .
H57A H 0.719736 0.160672 0.529701 0.059 Uiso 1 1 calc R . . . .
H57B H 0.630558 0.126333 0.513697 0.059 Uiso 1 1 calc R . . . .
C58 C 0.7279(6) 0.1063(3) 0.4090(6) 0.084(3) Uani 1 1 d . . . . .
H58A H 0.706798 0.080821 0.435049 0.126 Uiso 1 1 calc GR . . . .
H58B H 0.795280 0.115101 0.448733 0.126 Uiso 1 1 calc GR . . . .
H58C H 0.728993 0.099133 0.348188 0.126 Uiso 1 1 calc GR . . . .
C59 C 0.5440(7) 0.0761(3) 0.1360(6) 0.092(3) Uani 1 1 d . . . . .
H59A H 0.480619 0.085958 0.090504 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.562756 0.048160 0.116931 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.596918 0.097290 0.141221 0.137 Uiso 1 1 calc GR . . . .
C60 C 0.4562(5) 0.0403(2) 0.2195(6) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.467093 0.013430 0.189798 0.081 Uiso 1 1 calc R . . . .
H60B H 0.388898 0.051827 0.183489 0.081 Uiso 1 1 calc R . . . .
C61 C 0.4619(6) 0.0310(2) 0.3142(5) 0.067(2) Uani 1 1 d . . . . .
H61A H 0.413827 0.007772 0.313969 0.080 Uiso 1 1 calc R . . . .
H61B H 0.530458 0.021140 0.351173 0.080 Uiso 1 1 calc R . . . .
C62 C 0.4419(6) 0.0634(3) 0.4439(5) 0.078(2) Uani 1 1 d . . . . .
H62A H 0.507137 0.050970 0.480439 0.116 Uiso 1 1 calc GR . . . .
H62B H 0.388050 0.043619 0.444301 0.116 Uiso 1 1 calc GR . . . .
H62C H 0.433172 0.091223 0.470046 0.116 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
Gd1 S1 2.8013(15) . ?
Gd1 S2 2.7632(15) . ?
Gd1 S3 2.7962(14) . ?
Gd1 S4 2.8363(15) . ?
Gd1 C1 2.507(5) . ?
Gd1 C26 2.449(5) . ?
S1 P1 2.0445(19) . ?
S2 P2 2.043(2) . ?
S3 P3 2.029(2) . ?
S4 P4 2.038(2) . ?
P1 C1 1.650(6) . ?
P1 C2 1.838(5) . ?
P1 C8 1.834(5) . ?
P2 C1 1.663(5) . ?
P2 C14 1.822(6) . ?
P2 C20 1.824(6) . ?
P3 C26 1.672(5) . ?
P3 C27 1.829(6) . ?
P3 C33 1.814(6) . ?
P4 C26 1.646(5) . ?
P4 C39 1.826(6) . ?
P4 C45 1.825(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C8 C13 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C14 C19 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 C25 1.378(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C27 C28 1.391(8) . ?
C27 C32 1.393(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(8) . ?
C33 C38 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(9) . ?
C39 C44 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(8) . ?
C45 C50 1.408(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(8) . ?
C50 H50 0.9500 . ?
Na1 O1 2.406(5) . ?
Na1 O2 2.295(5) . ?
Na1 O3 2.353(4) . ?
Na1 O4 2.384(5) . ?
Na1 O5 2.347(5) . ?
Na1 O6 2.372(5) . ?
O1 C51 1.412(7) . ?
O1 C52 1.431(7) . ?
O2 C53 1.414(7) . ?
O2 C54 1.418(7) . ?
O3 C55 1.426(7) . ?
O3 C56 1.418(7) . ?
O4 C57 1.414(7) . ?
O4 C58 1.419(8) . ?
O5 C59 1.431(8) . ?
O5 C60 1.428(8) . ?
O6 C61 1.429(7) . ?
O6 C62 1.421(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.497(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.481(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.481(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
S1 Gd1 S4 89.34(5) . . ?
S2 Gd1 S1 133.87(4) . . ?
S2 Gd1 S3 108.84(5) . . ?
S2 Gd1 S4 94.72(5) . . ?
S3 Gd1 S1 98.22(4) . . ?
S3 Gd1 S4 137.31(4) . . ?
C1 Gd1 S1 69.80(13) . . ?
C1 Gd1 S2 71.19(13) . . ?
C1 Gd1 S3 95.03(12) . . ?
C1 Gd1 S4 126.65(12) . . ?
C26 Gd1 S1 116.43(13) . . ?
C26 Gd1 S2 107.84(13) . . ?
C26 Gd1 S3 69.84(12) . . ?
C26 Gd1 S4 69.22(13) . . ?
C26 Gd1 C1 163.95(17) . . ?
P1 S1 Gd1 80.26(6) . . ?
P2 S2 Gd1 80.64(6) . . ?
P3 S3 Gd1 80.64(6) . . ?
P4 S4 Gd1 79.61(6) . . ?
C1 P1 S1 110.7(2) . . ?
C1 P1 C2 114.8(3) . . ?
C1 P1 C8 114.4(3) . . ?
C2 P1 S1 107.01(18) . . ?
C8 P1 S1 107.43(18) . . ?
C8 P1 C2 101.9(2) . . ?
C1 P2 S2 111.7(2) . . ?
C1 P2 C14 111.1(3) . . ?
C1 P2 C20 117.3(3) . . ?
C14 P2 S2 104.91(19) . . ?
C14 P2 C20 103.8(2) . . ?
C20 P2 S2 107.02(19) . . ?
C26 P3 S3 108.8(2) . . ?
C26 P3 C27 113.9(3) . . ?
C26 P3 C33 114.0(3) . . ?
C27 P3 S3 109.18(19) . . ?
C33 P3 S3 108.0(2) . . ?
C33 P3 C27 102.7(3) . . ?
C26 P4 S4 109.6(2) . . ?
C26 P4 C39 116.3(3) . . ?
C26 P4 C45 112.3(3) . . ?
C39 P4 S4 108.3(2) . . ?
C45 P4 S4 106.12(18) . . ?
C45 P4 C39 103.6(3) . . ?
P1 C1 Gd1 97.5(2) . . ?
P1 C1 P2 141.3(3) . . ?
P2 C1 Gd1 96.3(2) . . ?
C3 C2 P1 121.3(4) . . ?
C7 C2 P1 119.6(4) . . ?
C7 C2 C3 119.1(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 117.2(4) . . ?
C13 C8 P1 124.2(4) . . ?
C13 C8 C9 118.6(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.2(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P2 119.3(4) . . ?
C19 C14 P2 121.6(4) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.6(6) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P2 122.4(4) . . ?
C25 C20 P2 119.0(4) . . ?
C25 C20 C21 118.6(5) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.9(6) . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 122.2(6) . . ?
C20 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
P3 C26 Gd1 99.1(2) . . ?
P4 C26 Gd1 100.1(2) . . ?
P4 C26 P3 144.7(4) . . ?
C28 C27 P3 123.1(5) . . ?
C28 C27 C32 118.3(6) . . ?
C32 C27 P3 118.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P3 119.0(5) . . ?
C38 C33 P3 121.8(5) . . ?
C38 C33 C34 119.1(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(7) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 120.5(6) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 P4 120.9(5) . . ?
C40 C39 C44 118.8(6) . . ?
C44 C39 P4 119.9(5) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(7) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(8) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 119.9(7) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P4 123.2(5) . . ?
C46 C45 C50 118.2(6) . . ?
C50 C45 P4 118.5(4) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(6) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
O2 Na1 O1 71.08(16) . . ?
O2 Na1 O3 99.22(17) . . ?
O2 Na1 O4 95.86(17) . . ?
O2 Na1 O5 100.98(19) . . ?
O2 Na1 O6 161.68(18) . . ?
O3 Na1 O1 105.55(16) . . ?
O3 Na1 O4 71.98(15) . . ?
O3 Na1 O6 91.21(16) . . ?
O4 Na1 O1 166.37(18) . . ?
O5 Na1 O1 91.56(17) . . ?
O5 Na1 O3 156.91(18) . . ?
O5 Na1 O4 94.84(17) . . ?
O5 Na1 O6 72.56(17) . . ?
O6 Na1 O1 91.69(16) . . ?
O6 Na1 O4 101.70(16) . . ?
C51 O1 Na1 118.2(4) . . ?
C51 O1 C52 113.3(5) . . ?
C52 O1 Na1 110.6(4) . . ?
C53 O2 Na1 115.1(4) . . ?
C53 O2 C54 112.8(5) . . ?
C54 O2 Na1 125.6(4) . . ?
C55 O3 Na1 119.6(4) . . ?
C56 O3 Na1 111.7(3) . . ?
C56 O3 C55 110.7(4) . . ?
C57 O4 Na1 108.3(3) . . ?
C57 O4 C58 112.1(5) . . ?
C58 O4 Na1 117.1(4) . . ?
C59 O5 Na1 119.9(4) . . ?
C60 O5 Na1 104.5(4) . . ?
C60 O5 C59 112.0(6) . . ?
C61 O6 Na1 111.0(4) . . ?
C62 O6 Na1 126.1(4) . . ?
C62 O6 C61 112.2(5) . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 H52A 109.9 . . ?
O1 C52 H52B 109.9 . . ?
O1 C52 C53 109.1(5) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O2 C53 C52 108.6(5) . . ?
O2 C53 H53A 110.0 . . ?
O2 C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O2 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
O2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
O3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 C56 H56A 109.8 . . ?
O3 C56 H56B 109.8 . . ?
O3 C56 C57 109.3(5) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O4 C57 C56 109.6(5) . . ?
O4 C57 H57A 109.8 . . ?
O4 C57 H57B 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 H60A 110.0 . . ?
O5 C60 H60B 110.0 . . ?
O5 C60 C61 108.6(6) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
O6 C61 C60 108.6(5) . . ?
O6 C61 H61A 110.0 . . ?
O6 C61 H61B 110.0 . . ?
C60 C61 H61A 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.3 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.599
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4Dy
_database_code_depnum_ccdc_archive 'CCDC 2051328'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_manchester_internal_diff_code   LSTL36
_manchester_internal_STL_name    DYLTH4
_manchester_internal_STL_number  587
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   24/10/2017
_manchester_internal_process_date 26/10/2017
_manchester_internal_process_user LTH
_manchester_internal_solution_date 26/10/2017
_manchester_internal_solution_user LTH/AW
_manchester_internal_refinement_date 26/10/2017
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 26/10/2017
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 30/10/2017
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT201_4Dy                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: C26 was modelled isotropically 
as a sensible refinement model could not be
observed when refined anisotropcially, despite
applying harsh restraints. The atom assignment 
is unambiguous. 
;
_vrf_PLAT232_4Dy                 
;
PROBLEM: Hirshfeld Test Diff (M-X) Dy1 -- C1 .. 12.6 s.u.
RESPONSE: The atom assignment is unambiguous. 
;
_vrf_PLAT971_4Dy                 
;
PROBLEM: Check Calcd Residual Density 0.84A From Dy1 2.73 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not chemically significant.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Dy P4 S4, C4 H8 O, C18 H36 K N2 O6'
_chemical_formula_sum            'C72 H84 Dy K N2 O7 P4 S4'
_chemical_formula_weight         1543.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H84DyKN2O7P4S4
_chemical_oxdiff_usercomment     lth
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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0677(3)
_cell_length_b                   15.8625(4)
_cell_length_c                   17.3285(3)
_cell_angle_alpha                97.435(2)
_cell_angle_beta                 91.979(2)
_cell_angle_gamma                116.190(2)
_cell_volume                     3665.65(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6690
_cell_measurement_theta_min      1.8170
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1590
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 23 0.2024
-4 -1 -23 0.2024
-19 18 -1 0.0396
19 -18 -1 0.0831
16 4 -12 0.0551
-16 -4 12 0.0551
-3 12 18 0.2125
3 -12 -18 0.2125
12 -22 8 0.1014
1 19 -12 0.0621

_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0010 1.0088 23.0144 0.1006 -0.0250 1.0077
-4.0010 -1.0088 -23.0144 -0.1006 0.0250 -1.0077
-19.0020 17.9972 -0.9948 -0.9064 0.4328 0.0008
19.0021 -17.9982 -1.0066 0.9133 -0.4186 -0.0824
16.0049 3.9826 -12.0146 0.7629 0.6398 -0.2094
-16.0049 -3.9826 12.0146 -0.7629 -0.6398 0.2094
-2.9990 12.0024 18.0128 -0.2275 0.3755 0.8910
2.9990 -12.0024 -18.0128 0.2275 -0.3755 -0.8910
11.9995 -21.9871 8.0025 0.5718 -0.8324 0.1252
1.0034 18.9802 -12.0100 0.0428 1.0135 -0.1636

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -41.00   1.00    2.00    --   19.90  11.00 153.00   25
  2  ω    -69.00 -27.00   1.00    2.00    --   19.90  60.00-120.00   42
  3  ω     40.00  67.00   1.00    2.00    --   19.90  60.00-120.00   27
  4  ω    -70.00  10.00   1.00    2.00    --   19.90  43.00-150.00   80
  5  ω    -70.00 109.00   1.00    2.00    --   19.90  60.00  60.00  179
  6  ω    -34.00  -8.00   1.00    2.00    --   19.90  57.00 150.00   26
  7  ω      1.00  60.00   1.00    2.00    --   19.90  57.00 150.00   59
  8  ω     70.00  95.00   1.00    2.00    --   19.90  57.00 150.00   25
  9  ω     22.00  48.00   1.00    2.00    --   19.90  60.00-150.00   26
 10  ω    -69.00 109.00   1.00    2.00    --   19.90  60.00  90.00  178
 11  ω     -5.00  84.00   1.00    2.00    --   19.90  11.00 153.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456533000
_diffrn_orient_matrix_UB_12      -0.0023509000
_diffrn_orient_matrix_UB_13      -0.0034645000
_diffrn_orient_matrix_UB_21      0.0227540000
_diffrn_orient_matrix_UB_22      0.0476810000
_diffrn_orient_matrix_UB_23      -0.0071338000
_diffrn_orient_matrix_UB_31      0.0134013000
_diffrn_orient_matrix_UB_32      0.0164467000
_diffrn_orient_matrix_UB_33      0.0407355000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14161
_reflns_number_total             15484
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         2.703
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         15484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.075
_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)+(0.0441P)²+9.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1030
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24884(2) 0.71197(2) 0.25493(2) 0.01643(5) Uani 1 1 d . . . . .
S1 S 0.36299(6) 0.77422(6) 0.40063(5) 0.02217(18) Uani 1 1 d . . . . .
S2 S 0.22590(6) 0.59313(6) 0.11183(5) 0.02047(17) Uani 1 1 d . . . . .
S3 S 0.35771(6) 0.87842(7) 0.19401(6) 0.02477(19) Uani 1 1 d . . . . .
S4 S 0.06744(6) 0.61493(6) 0.31304(5) 0.01875(16) Uani 1 1 d . . . . .
P1 P 0.40770(6) 0.67798(6) 0.35188(5) 0.01526(16) Uani 1 1 d . . . . .
P2 P 0.34026(6) 0.58432(6) 0.17060(5) 0.01572(16) Uani 1 1 d . . . . .
P3 P 0.23812(6) 0.89847(6) 0.22207(5) 0.01762(17) Uani 1 1 d . . . . .
P4 P 0.05396(6) 0.73075(6) 0.28697(5) 0.01434(16) Uani 1 1 d . . . . .
O7 O -0.1654(2) 0.9997(2) 0.1743(2) 0.0421(7) Uani 1 1 d . . . . .
C1 C 0.3479(2) 0.6301(2) 0.26225(19) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.5436(2) 0.7367(2) 0.35958(19) 0.0183(6) Uani 1 1 d . . . . .
C3 C 0.5972(3) 0.8344(3) 0.3746(3) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.563153 0.872475 0.382655 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7009(3) 0.8783(3) 0.3782(3) 0.0370(10) Uani 1 1 d . . . . .
H4 H 0.736766 0.945761 0.387308 0.044 Uiso 1 1 calc R . . . .
C5 C 0.7510(3) 0.8239(3) 0.3684(2) 0.0294(8) Uani 1 1 d . . . . .
H5 H 0.821646 0.853612 0.372756 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6980(3) 0.7256(3) 0.3523(2) 0.0281(8) Uani 1 1 d . . . . .
H6 H 0.732280 0.687745 0.344485 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5952(3) 0.6825(3) 0.3474(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.559386 0.615084 0.335689 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3843(2) 0.5883(2) 0.4151(2) 0.0198(7) Uani 1 1 d . . . . .
C9 C 0.4270(3) 0.6134(3) 0.4926(2) 0.0284(8) Uani 1 1 d . . . . .
H9 H 0.464712 0.678522 0.514914 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4140(3) 0.5426(4) 0.5369(3) 0.0399(11) Uani 1 1 d . . . . .
H10 H 0.443465 0.559413 0.589457 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3585(4) 0.4479(4) 0.5049(3) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.350786 0.399777 0.535234 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3143(3) 0.4231(3) 0.4290(3) 0.0387(10) Uani 1 1 d . . . . .
H12 H 0.275170 0.357901 0.407510 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3269(3) 0.4931(3) 0.3837(2) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.296339 0.475829 0.331438 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4526(2) 0.6441(2) 0.12249(19) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.5191(3) 0.7380(2) 0.1523(2) 0.0222(7) Uani 1 1 d . . . . .
H15 H 0.506380 0.769589 0.197831 0.027 Uiso 1 1 calc R . . . .
C16 C 0.6038(3) 0.7857(3) 0.1160(2) 0.0273(8) Uani 1 1 d . . . . .
H16 H 0.648926 0.849740 0.136688 0.033 Uiso 1 1 calc R . . . .
C17 C 0.6227(3) 0.7400(3) 0.0495(2) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.681025 0.772590 0.024957 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5568(3) 0.6471(3) 0.0188(2) 0.0259(8) Uani 1 1 d . . . . .
H18 H 0.569552 0.616197 -0.027004 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4720(3) 0.5991(3) 0.0548(2) 0.0222(7) Uani 1 1 d . . . . .
H19 H 0.426844 0.535222 0.033483 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3181(3) 0.4596(2) 0.1556(2) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.3818(3) 0.4357(3) 0.1978(2) 0.0288(8) Uani 1 1 d . . . . .
H21 H 0.439124 0.484358 0.228877 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3617(3) 0.3406(3) 0.1946(3) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.404679 0.324546 0.224109 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2793(4) 0.2695(3) 0.1486(3) 0.0387(10) Uani 1 1 d . . . . .
H23 H 0.265679 0.204733 0.146505 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2174(3) 0.2927(3) 0.1061(3) 0.0360(10) Uani 1 1 d . . . . .
H24 H 0.160845 0.243758 0.074524 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2367(3) 0.3878(3) 0.1088(2) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.193824 0.403246 0.078421 0.032 Uiso 1 1 calc R . . . .
C27 C 0.1918(3) 0.9295(3) 0.1369(2) 0.0252(8) Uani 1 1 d . . . . .
C28 C 0.0915(3) 0.8819(3) 0.1106(2) 0.0358(9) Uani 1 1 d . . . . .
H28 H 0.047420 0.832871 0.136526 0.043 Uiso 1 1 calc R . . . .
C29 C 0.0552(5) 0.9057(4) 0.0461(3) 0.0544(14) Uani 1 1 d . . . . .
H29 H -0.013779 0.872859 0.028618 0.065 Uiso 1 1 calc R . . . .
C30 C 0.1165(5) 0.9749(5) 0.0080(3) 0.0596(16) Uani 1 1 d . . . . .
H30 H 0.090718 0.990586 -0.035715 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2166(5) 1.0224(4) 0.0330(3) 0.0538(15) Uani 1 1 d . . . . .
H31 H 0.259809 1.070526 0.005860 0.065 Uiso 1 1 calc R . . . .
C32 C 0.2555(4) 1.0004(3) 0.0982(3) 0.0386(10) Uani 1 1 d . . . . .
H32 H 0.324513 1.033647 0.115464 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2816(3) 1.0072(2) 0.2941(2) 0.0231(7) Uani 1 1 d . . . . .
C34 C 0.2400(3) 1.0698(3) 0.2922(3) 0.0335(9) Uani 1 1 d . . . . .
H34 H 0.193905 1.060660 0.249347 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2659(4) 1.1461(3) 0.3531(3) 0.0457(12) Uani 1 1 d . . . . .
H35 H 0.236864 1.188369 0.351769 0.055 Uiso 1 1 calc R . . . .
C36 C 0.3337(4) 1.1602(4) 0.4153(3) 0.0551(14) Uani 1 1 d . . . . .
H36 H 0.350871 1.211755 0.456865 0.066 Uiso 1 1 calc R . . . .
C37 C 0.3763(4) 1.0994(4) 0.4167(3) 0.0535(14) Uani 1 1 d . . . . .
H37 H 0.423549 1.109721 0.459046 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3509(3) 1.0231(3) 0.3567(2) 0.0366(10) Uani 1 1 d . . . . .
H38 H 0.380724 0.981544 0.358321 0.044 Uiso 1 1 calc R . . . .
C39 C -0.0567(2) 0.6838(2) 0.21629(19) 0.0170(6) Uani 1 1 d . . . . .
C40 C -0.1290(3) 0.7151(3) 0.2228(2) 0.0238(7) Uani 1 1 d . . . . .
H40 H -0.123132 0.761356 0.265935 0.029 Uiso 1 1 calc R . . . .
C41 C -0.2106(3) 0.6788(3) 0.1660(2) 0.0335(9) Uani 1 1 d . . . . .
H41 H -0.260364 0.700020 0.170850 0.040 Uiso 1 1 calc R . . . .
C42 C -0.2189(3) 0.6123(3) 0.1030(3) 0.0363(10) Uani 1 1 d . . . . .
H42 H -0.274691 0.587292 0.064814 0.044 Uiso 1 1 calc R . . . .
C43 C -0.1463(3) 0.5817(3) 0.0952(2) 0.0367(10) Uani 1 1 d . . . . .
H43 H -0.151730 0.536552 0.051261 0.044 Uiso 1 1 calc R . . . .
C44 C -0.0655(3) 0.6172(3) 0.1518(2) 0.0274(8) Uani 1 1 d . . . . .
H44 H -0.015791 0.595881 0.146490 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0196(2) 0.7823(2) 0.37479(19) 0.0171(6) Uani 1 1 d . . . . .
C46 C 0.0771(3) 0.8774(3) 0.4065(2) 0.0225(7) Uani 1 1 d . . . . .
H46 H 0.132406 0.915961 0.381320 0.027 Uiso 1 1 calc R . . . .
C47 C 0.0545(3) 0.9168(3) 0.4749(2) 0.0314(9) Uani 1 1 d . . . . .
H47 H 0.094386 0.981818 0.496397 0.038 Uiso 1 1 calc R . . . .
C48 C -0.0259(3) 0.8613(3) 0.5113(2) 0.0292(8) Uani 1 1 d . . . . .
H48 H -0.041927 0.888550 0.557556 0.035 Uiso 1 1 calc R . . . .
C49 C -0.0835(3) 0.7661(3) 0.4811(2) 0.0273(8) Uani 1 1 d . . . . .
H49 H -0.138495 0.727814 0.506620 0.033 Uiso 1 1 calc R . . . .
C50 C -0.0602(3) 0.7270(3) 0.4127(2) 0.0210(7) Uani 1 1 d . . . . .
H50 H -0.099471 0.661607 0.391904 0.025 Uiso 1 1 calc R . . . .
C69 C -0.1319(3) 0.9363(3) 0.2008(3) 0.0402(10) Uani 1 1 d . . . . .
H69A H -0.114573 0.902661 0.156194 0.048 Uiso 1 1 calc R . . . .
H69B H -0.184673 0.888337 0.226136 0.048 Uiso 1 1 calc R . . . .
C70 C -0.0411(4) 0.9960(4) 0.2590(4) 0.0546(14) Uani 1 1 d . . . . .
H70A H -0.059332 0.998890 0.313226 0.066 Uiso 1 1 calc R . . . .
H70B H 0.008434 0.970759 0.255329 0.066 Uiso 1 1 calc R . . . .
C71 C -0.0024(4) 1.0920(4) 0.2331(4) 0.0555(14) Uani 1 1 d . . . . .
H71A H 0.039406 1.096216 0.189553 0.067 Uiso 1 1 calc R . . . .
H71B H 0.036549 1.143976 0.276941 0.067 Uiso 1 1 calc R . . . .
C72 C -0.0971(4) 1.0955(3) 0.2069(3) 0.0498(12) Uani 1 1 d . . . . .
H72A H -0.123361 1.119198 0.251775 0.060 Uiso 1 1 calc R . . . .
H72B H -0.085258 1.137772 0.167096 0.060 Uiso 1 1 calc R . . . .
K1 K -0.22403(5) 0.26979(5) 0.24632(4) 0.02023(15) Uani 1 1 d . . . . .
O1 O -0.02266(18) 0.3565(2) 0.28704(15) 0.0287(6) Uani 1 1 d . . . . .
O2 O -0.09405(19) 0.30054(18) 0.12699(15) 0.0267(5) Uani 1 1 d . . . . .
O3 O -0.25700(19) 0.40812(17) 0.34488(15) 0.0240(5) Uani 1 1 d . . . . .
O4 O -0.3210(2) 0.3629(2) 0.18109(16) 0.0309(6) Uani 1 1 d . . . . .
O5 O -0.27641(18) 0.13013(18) 0.34846(15) 0.0248(5) Uani 1 1 d . . . . .
O6 O -0.3640(2) 0.08551(19) 0.18940(16) 0.0317(6) Uani 1 1 d . . . . .
N1 N -0.1380(2) 0.3271(2) 0.41886(17) 0.0215(6) Uani 1 1 d . . . . .
N2 N -0.3112(2) 0.2113(2) 0.07310(18) 0.0292(7) Uani 1 1 d . . . . .
C51 C -0.0295(3) 0.3829(3) 0.4241(2) 0.0271(8) Uani 1 1 d . . . . .
H51A H -0.000235 0.380067 0.475210 0.032 Uiso 1 1 calc R . . . .
H51B H -0.013159 0.450238 0.422398 0.032 Uiso 1 1 calc R . . . .
C52 C 0.0171(3) 0.3486(3) 0.3597(2) 0.0321(9) Uani 1 1 d . . . . .
H52A H 0.090189 0.387772 0.366669 0.039 Uiso 1 1 calc R . . . .
H52B H 0.002417 0.281576 0.361079 0.039 Uiso 1 1 calc R . . . .
C53 C 0.0420(3) 0.3699(3) 0.2270(2) 0.0317(9) Uani 1 1 d . . . . .
H53A H 0.053683 0.313145 0.214085 0.038 Uiso 1 1 calc R . . . .
H53B H 0.106870 0.425801 0.244797 0.038 Uiso 1 1 calc R . . . .
C54 C -0.0059(3) 0.3851(3) 0.1565(3) 0.0322(9) Uani 1 1 d . . . . .
H54A H -0.022410 0.438609 0.170702 0.039 Uiso 1 1 calc R . . . .
H54B H 0.040722 0.401426 0.115687 0.039 Uiso 1 1 calc R . . . .
C55 C -0.1341(3) 0.3072(3) 0.0534(2) 0.0327(9) Uani 1 1 d . . . . .
H55A H -0.085680 0.314597 0.014463 0.039 Uiso 1 1 calc R . . . .
H55B H -0.146795 0.363682 0.058864 0.039 Uiso 1 1 calc R . . . .
C56 C -0.2294(3) 0.2187(3) 0.0260(2) 0.0337(9) Uani 1 1 d . . . . .
H56A H -0.249561 0.218146 -0.029141 0.040 Uiso 1 1 calc R . . . .
H56B H -0.217691 0.162332 0.027828 0.040 Uiso 1 1 calc R . . . .
C57 C -0.1821(3) 0.3849(3) 0.4588(2) 0.0236(7) Uani 1 1 d . . . . .
H57A H -0.142825 0.418341 0.509831 0.028 Uiso 1 1 calc R . . . .
H57B H -0.250507 0.342260 0.469052 0.028 Uiso 1 1 calc R . . . .
C58 C -0.1855(3) 0.4569(3) 0.4118(2) 0.0234(7) Uani 1 1 d . . . . .
H58A H -0.204356 0.501399 0.444324 0.028 Uiso 1 1 calc R . . . .
H58B H -0.119112 0.494260 0.394875 0.028 Uiso 1 1 calc R . . . .
C59 C -0.2658(3) 0.4731(3) 0.2993(2) 0.0294(8) Uani 1 1 d . . . . .
H59A H -0.203004 0.506933 0.276060 0.035 Uiso 1 1 calc R . . . .
H59B H -0.279046 0.520838 0.332888 0.035 Uiso 1 1 calc R . . . .
C60 C -0.3496(3) 0.4187(3) 0.2358(2) 0.0342(9) Uani 1 1 d . . . . .
H60A H -0.410120 0.377033 0.258299 0.041 Uiso 1 1 calc R . . . .
H60B H -0.364561 0.463410 0.209379 0.041 Uiso 1 1 calc R . . . .
C61 C -0.3982(3) 0.3063(3) 0.1194(2) 0.0381(10) Uani 1 1 d . . . . .
H61A H -0.430555 0.343918 0.101866 0.046 Uiso 1 1 calc R . . . .
H61B H -0.449243 0.249976 0.138112 0.046 Uiso 1 1 calc R . . . .
C62 C -0.3525(3) 0.2749(3) 0.0523(2) 0.0370(10) Uani 1 1 d . . . . .
H62A H -0.403705 0.241450 0.007115 0.044 Uiso 1 1 calc R . . . .
H62B H -0.298865 0.331700 0.036263 0.044 Uiso 1 1 calc R . . . .
C63 C -0.1636(3) 0.2411(3) 0.4547(2) 0.0287(8) Uani 1 1 d . . . . .
H63A H -0.155074 0.258928 0.512330 0.034 Uiso 1 1 calc R . . . .
H63B H -0.117101 0.214379 0.440375 0.034 Uiso 1 1 calc R . . . .
C64 C -0.2684(3) 0.1661(3) 0.4295(2) 0.0298(8) Uani 1 1 d . . . . .
H64A H -0.285339 0.113725 0.460480 0.036 Uiso 1 1 calc R . . . .
H64B H -0.315297 0.193681 0.438503 0.036 Uiso 1 1 calc R . . . .
C65 C -0.3752(3) 0.0609(3) 0.3204(2) 0.0292(8) Uani 1 1 d . . . . .
H65A H -0.420074 0.091447 0.321316 0.035 Uiso 1 1 calc R . . . .
H65B H -0.399035 0.011277 0.354318 0.035 Uiso 1 1 calc R . . . .
C66 C -0.3757(3) 0.0170(3) 0.2386(2) 0.0284(8) Uani 1 1 d . . . . .
H66A H -0.320582 -0.000840 0.235197 0.034 Uiso 1 1 calc R . . . .
H66B H -0.439237 -0.041068 0.222262 0.034 Uiso 1 1 calc R . . . .
C67 C -0.3687(3) 0.0495(3) 0.1085(2) 0.0361(9) Uani 1 1 d . . . . .
H67A H -0.422018 -0.016739 0.095743 0.043 Uiso 1 1 calc R . . . .
H67B H -0.304795 0.049633 0.096961 0.043 Uiso 1 1 calc R . . . .
C68 C -0.3900(3) 0.1122(3) 0.0604(3) 0.0386(10) Uani 1 1 d . . . . .
H68A H -0.398223 0.085192 0.004364 0.046 Uiso 1 1 calc R . . . .
H68B H -0.453488 0.112050 0.073424 0.046 Uiso 1 1 calc R . . . .
C26 C 0.1580(2) 0.8028(2) 0.25403(19) 0.0174(6) 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 S1 2.8043(9) . ?
Dy1 S2 2.8246(8) . ?
Dy1 S3 2.7919(9) . ?
Dy1 S4 2.7807(8) . ?
Dy1 C1 2.381(4) . ?
Dy1 C26 2.387(3) . ?
S1 P1 2.0276(12) . ?
S2 P2 2.0382(12) . ?
S3 P3 2.0275(12) . ?
S4 P4 2.0392(11) . ?
P1 C1 1.672(3) . ?
P1 C2 1.829(3) . ?
P1 C8 1.826(4) . ?
P2 C1 1.636(3) . ?
P2 C14 1.829(3) . ?
P2 C20 1.836(3) . ?
P3 C27 1.825(4) . ?
P3 C33 1.831(4) . ?
P3 C26 1.647(3) . ?
P4 C39 1.834(3) . ?
P4 C45 1.832(3) . ?
P4 C26 1.655(3) . ?
O7 C69 1.423(5) . ?
O7 C72 1.429(6) . ?
C2 C3 1.378(5) . ?
C2 C7 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C13 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 C25 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.384(6) . ?
C27 C32 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.352(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 C38 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(5) . ?
C39 C44 1.394(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 C50 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(5) . ?
C50 H50 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.517(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.508(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.509(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
K1 O1 2.741(3) . ?
K1 O2 2.837(3) . ?
K1 O3 2.834(3) . ?
K1 O4 2.796(3) . ?
K1 O5 2.869(3) . ?
K1 O6 2.763(3) . ?
K1 N1 3.072(3) . ?
K1 N2 3.086(3) . ?
O1 C52 1.419(5) . ?
O1 C53 1.422(5) . ?
O2 C54 1.424(5) . ?
O2 C55 1.427(5) . ?
O3 C58 1.432(4) . ?
O3 C59 1.424(4) . ?
O4 C60 1.420(5) . ?
O4 C61 1.431(5) . ?
O5 C64 1.425(4) . ?
O5 C65 1.423(4) . ?
O6 C66 1.421(5) . ?
O6 C67 1.431(5) . ?
N1 C51 1.468(5) . ?
N1 C57 1.472(4) . ?
N1 C63 1.471(5) . ?
N2 C56 1.470(5) . ?
N2 C62 1.471(5) . ?
N2 C68 1.475(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.507(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.498(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.503(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.503(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.499(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.511(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.503(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.495(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.504(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
S1 Dy1 S2 139.52(2) . . ?
S3 Dy1 S1 95.60(3) . . ?
S3 Dy1 S2 93.21(3) . . ?
S4 Dy1 S1 95.64(3) . . ?
S4 Dy1 S2 101.98(3) . . ?
S4 Dy1 S3 140.88(2) . . ?
C1 Dy1 S1 70.66(8) . . ?
C1 Dy1 S2 69.05(8) . . ?
C1 Dy1 S3 108.29(8) . . ?
C1 Dy1 S4 110.80(8) . . ?
C1 Dy1 C26 176.03(11) . . ?
C26 Dy1 S1 105.75(8) . . ?
C26 Dy1 S2 114.38(8) . . ?
C26 Dy1 S3 69.99(8) . . ?
C26 Dy1 S4 70.90(8) . . ?
P1 S1 Dy1 79.68(3) . . ?
P2 S2 Dy1 79.17(3) . . ?
P3 S3 Dy1 80.07(4) . . ?
P4 S4 Dy1 79.69(3) . . ?
C1 P1 S1 109.00(13) . . ?
C1 P1 C2 117.01(16) . . ?
C1 P1 C8 112.14(17) . . ?
C2 P1 S1 107.80(12) . . ?
C8 P1 S1 109.21(12) . . ?
C8 P1 C2 101.27(15) . . ?
C1 P2 S2 107.51(13) . . ?
C1 P2 C14 114.42(16) . . ?
C1 P2 C20 114.16(17) . . ?
C14 P2 S2 108.25(11) . . ?
C14 P2 C20 103.50(15) . . ?
C20 P2 S2 108.77(12) . . ?
C27 P3 S3 107.89(13) . . ?
C27 P3 C33 102.94(17) . . ?
C33 P3 S3 108.24(12) . . ?
C26 P3 S3 108.39(12) . . ?
C26 P3 C27 115.61(18) . . ?
C26 P3 C33 113.39(17) . . ?
C39 P4 S4 105.86(11) . . ?
C45 P4 S4 107.12(11) . . ?
C45 P4 C39 104.42(15) . . ?
C26 P4 S4 108.94(12) . . ?
C26 P4 C39 114.32(16) . . ?
C26 P4 C45 115.53(16) . . ?
C69 O7 C72 109.4(3) . . ?
P1 C1 Dy1 100.65(16) . . ?
P2 C1 Dy1 101.99(16) . . ?
P2 C1 P1 153.0(2) . . ?
C3 C2 P1 121.5(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 P1 120.0(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P1 121.3(3) . . ?
C13 C8 P1 118.7(3) . . ?
C13 C8 C9 119.8(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P2 119.2(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 P2 121.8(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P2 118.3(3) . . ?
C25 C20 P2 122.5(3) . . ?
C25 C20 C21 119.0(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C28 C27 P3 119.6(3) . . ?
C28 C27 C32 119.5(4) . . ?
C32 C27 P3 120.9(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.1(5) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 P3 121.4(3) . . ?
C34 C33 C38 119.0(4) . . ?
C38 C33 P3 119.3(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P4 122.6(3) . . ?
C40 C39 C44 119.1(3) . . ?
C44 C39 P4 118.2(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P4 119.8(3) . . ?
C50 C45 P4 121.3(3) . . ?
C50 C45 C46 118.9(3) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O7 C69 H69A 110.3 . . ?
O7 C69 H69B 110.3 . . ?
O7 C69 C70 107.0(4) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 C69 102.2(4) . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C70 C71 H71A 111.3 . . ?
C70 C71 H71B 111.3 . . ?
C70 C71 C72 102.2(4) . . ?
H71A C71 H71B 109.2 . . ?
C72 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
O7 C72 C71 105.6(4) . . ?
O7 C72 H72A 110.6 . . ?
O7 C72 H72B 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
O1 K1 O2 60.70(8) . . ?
O1 K1 O3 94.38(8) . . ?
O1 K1 O4 122.08(9) . . ?
O1 K1 O5 97.49(8) . . ?
O1 K1 O6 134.67(9) . . ?
O1 K1 N1 59.06(8) . . ?
O1 K1 N2 121.12(9) . . ?
O2 K1 O5 128.64(8) . . ?
O2 K1 N1 119.72(8) . . ?
O2 K1 N2 60.45(8) . . ?
O3 K1 O2 127.52(8) . . ?
O3 K1 O5 97.80(7) . . ?
O3 K1 N1 60.20(7) . . ?
O3 K1 N2 119.89(8) . . ?
O4 K1 O2 92.36(8) . . ?
O4 K1 O3 61.04(8) . . ?
O4 K1 O5 134.66(8) . . ?
O4 K1 N1 121.03(8) . . ?
O4 K1 N2 59.08(8) . . ?
O5 K1 N1 59.36(8) . . ?
O5 K1 N2 120.37(8) . . ?
O6 K1 O2 99.85(8) . . ?
O6 K1 O3 126.11(8) . . ?
O6 K1 O4 97.45(9) . . ?
O6 K1 O5 61.33(8) . . ?
O6 K1 N1 120.54(8) . . ?
O6 K1 N2 59.20(9) . . ?
N1 K1 N2 179.73(10) . . ?
C52 O1 K1 120.6(2) . . ?
C52 O1 C53 114.2(3) . . ?
C53 O1 K1 119.0(2) . . ?
C54 O2 K1 106.4(2) . . ?
C54 O2 C55 111.1(3) . . ?
C55 O2 K1 114.8(2) . . ?
C58 O3 K1 115.20(19) . . ?
C59 O3 K1 109.1(2) . . ?
C59 O3 C58 111.5(3) . . ?
C60 O4 K1 115.3(2) . . ?
C60 O4 C61 112.2(3) . . ?
C61 O4 K1 115.7(2) . . ?
C64 O5 K1 115.3(2) . . ?
C65 O5 K1 105.6(2) . . ?
C65 O5 C64 111.6(3) . . ?
C66 O6 K1 115.8(2) . . ?
C66 O6 C67 112.6(3) . . ?
C67 O6 K1 118.3(2) . . ?
C51 N1 K1 109.6(2) . . ?
C51 N1 C57 110.0(3) . . ?
C51 N1 C63 109.9(3) . . ?
C57 N1 K1 107.8(2) . . ?
C63 N1 K1 109.6(2) . . ?
C63 N1 C57 109.9(3) . . ?
C56 N2 K1 107.1(2) . . ?
C56 N2 C62 110.5(3) . . ?
C56 N2 C68 109.9(3) . . ?
C62 N2 K1 110.1(2) . . ?
C62 N2 C68 109.8(3) . . ?
C68 N2 K1 109.4(2) . . ?
N1 C51 H51A 108.9 . . ?
N1 C51 H51B 108.9 . . ?
N1 C51 C52 113.4(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O1 C52 C51 108.3(3) . . ?
O1 C52 H52A 110.0 . . ?
O1 C52 H52B 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O1 C53 H53A 110.1 . . ?
O1 C53 H53B 110.1 . . ?
O1 C53 C54 108.2(3) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O2 C54 C53 109.4(3) . . ?
O2 C54 H54A 109.8 . . ?
O2 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
O2 C55 H55A 109.7 . . ?
O2 C55 H55B 109.7 . . ?
O2 C55 C56 109.6(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
N2 C56 C55 113.2(3) . . ?
N2 C56 H56A 108.9 . . ?
N2 C56 H56B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N1 C57 H57A 109.1 . . ?
N1 C57 H57B 109.1 . . ?
N1 C57 C58 112.7(3) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
O3 C58 C57 108.9(3) . . ?
O3 C58 H58A 109.9 . . ?
O3 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O3 C59 H59A 109.9 . . ?
O3 C59 H59B 109.9 . . ?
O3 C59 C60 108.9(3) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O4 C60 C59 108.5(3) . . ?
O4 C60 H60A 110.0 . . ?
O4 C60 H60B 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O4 C61 H61A 110.0 . . ?
O4 C61 H61B 110.0 . . ?
O4 C61 C62 108.3(3) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
N2 C62 C61 112.3(3) . . ?
N2 C62 H62A 109.1 . . ?
N2 C62 H62B 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
N1 C63 H63A 109.0 . . ?
N1 C63 H63B 109.0 . . ?
N1 C63 C64 112.8(3) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
O5 C64 C63 108.9(3) . . ?
O5 C64 H64A 109.9 . . ?
O5 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O5 C65 H65A 109.9 . . ?
O5 C65 H65B 109.9 . . ?
O5 C65 C66 108.8(3) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O6 C66 C65 107.5(3) . . ?
O6 C66 H66A 110.2 . . ?
O6 C66 H66B 110.2 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
O6 C67 H67A 110.0 . . ?
O6 C67 H67B 110.0 . . ?
O6 C67 C68 108.3(3) . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
N2 C68 C67 113.4(3) . . ?
N2 C68 H68A 108.9 . . ?
N2 C68 H68B 108.9 . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
P3 C26 Dy1 101.30(15) . . ?
P3 C26 P4 158.3(2) . . ?
P4 C26 Dy1 100.38(15) . . ?

