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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1835322'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: One HMPO ligand shows disorder and has the NMe2 modelled over 2 sites for N10 and N11 with occupancies 0.56 and 0.44 and N12 over 3 sites 0.56 and two 0.5 x 0.44 sites. C20 is common to both orientiations and modelled with anisotropic adps, other Me carbons and the  N12 sites are refined with isotropic adps.
;
# Added during the CSD deposition process: Friday 06 April 2018 02:56 PM
# end Validation Reply Form

# mo_at_455_100k_0m
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C12 H46 Dy N6 O7 P2, 3(Cl), C6 H18 N3 O P, H2 O'
_chemical_formula_sum            'C18 H66 Cl3 Dy N9 O9 P3'
_chemical_formula_weight         914.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.3237(10)
_cell_length_b                   38.167(4)
_cell_length_c                   19.4676(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.025(3)
_cell_angle_gamma                90
_cell_volume                     8258.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      2.512
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0726 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8743. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17718
_reflns_number_total             18913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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         0.897
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         18913
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          
;
One HMPO ligand shows disorder and has the NMe2 modelled over 2 sites
for N10 and N11 with occupancies 0.56 and 0.44 and N12 over 3 sites 0.56 and two 0.5 x 0.44 sites.
C20 is common to both orientiations and modelled with anisotropic adps, other Me carbons and the 
N12 sites are refined with isotropic adps. N-C distances were restrained with a distance
similarlity restraint.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H6WA-O6W
 0.85 with sigma of 0.02
 O1S-H1SB
 0.85 with sigma of 0.02
 N12-C24 \\sim N12-C23 \\sim N120-C240 \\sim N110-C220 \\sim N110-C210 \\sim
N11-C22 \\sim N11-C21 ~
 N100-C190 \\sim N100-C20 \\sim N10-C20 \\sim N10-C19 \\sim N121-C231 \\sim
N121-C241 \\sim N120-C230
 with sigma of 0.02
3. Others
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(N100)=Sof(N110)=Sof(C190)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C210)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C220)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(N120)=Sof(C240)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C230)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C231)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C241)=
 Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(N121)=0.5*(1-FVAR(2))
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(N10)=Sof(N11)=Sof(N12)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(1)
 Fixed Sof: Cl4(0.75) Cl40(0.25)
4.a Free rotating group:
 O2S(H2SA,H2SB)
4.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C20(H20D,H20E,H20F)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C240(H24D,H24E,H24F), C190(H19D,H19E,H19F), C210(H21D,H21E,H21F), C220(H22D,
 H22E,H22F), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
  C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10C,H10D,H10E), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C230(H23D,H23E,H23F), C231(H23G,H23H,H23I), C241(H24G,
 H24H,H24I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.49679(2) 0.28774(2) 0.73864(2) 0.01403(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18632(5) 0.32288(2) 0.84912(3) 0.03026(12) Uani 1 1 d . . . . .
Cl4 Cl 0.71473(15) 0.19022(4) 0.71367(7) 0.0284(3) Uani 0.75 1 d . . P . .
P1 P 0.30958(5) 0.30298(2) 0.56371(3) 0.01578(10) Uani 1 1 d . . . . .
P2 P 0.68725(5) 0.28666(2) 0.91440(3) 0.02157(12) Uani 1 1 d . . . . .
O1 O 0.37137(14) 0.29344(4) 0.63610(8) 0.0223(3) Uani 1 1 d . . . . .
O1W O 0.41032(16) 0.33702(4) 0.78294(9) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.61212(15) 0.28220(4) 0.84328(8) 0.0260(3) Uani 1 1 d . . . . .
O2W O 0.59455(17) 0.33791(5) 0.70600(9) 0.0256(4) Uani 1 1 d . . . . .
O3W O 0.66223(17) 0.26902(5) 0.69178(10) 0.0296(4) Uani 1 1 d . . . . .
O4W O 0.48337(17) 0.22686(4) 0.72592(10) 0.0265(4) Uani 1 1 d . . . . .
O5W O 0.33017(15) 0.26931(5) 0.78374(9) 0.0231(3) Uani 1 1 d . . . . .
N7 N 0.38121(17) 0.33023(5) 0.52120(10) 0.0234(4) Uani 1 1 d . . . . .
N8 N 0.18056(18) 0.32082(5) 0.56914(10) 0.0265(4) Uani 1 1 d . . . . .
N9 N 0.29283(18) 0.26788(5) 0.51513(9) 0.0235(4) Uani 1 1 d . . . . .
C13 C 0.3791(3) 0.36767(7) 0.53756(15) 0.0395(7) Uani 1 1 d . . . . .
H13A H 0.301625 0.373638 0.549986 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.389848 0.381357 0.496621 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.444259 0.373047 0.577019 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.4947(3) 0.31944(9) 0.50211(17) 0.0489(8) Uani 1 1 d . . . . .
H14A H 0.561807 0.325760 0.539802 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.504147 0.331322 0.458856 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.494192 0.294029 0.494896 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.2710(4) 0.26800(8) 0.43907(15) 0.0703(13) Uani 1 1 d . . . . .
H15A H 0.187325 0.261321 0.420788 0.106 Uiso 1 1 calc GR . . . .
H15B H 0.325102 0.251237 0.422730 0.106 Uiso 1 1 calc GR . . . .
H15C H 0.285848 0.291526 0.422420 0.106 Uiso 1 1 calc GR . . . .
C16 C 0.2572(3) 0.23555(7) 0.54648(14) 0.0363(6) Uani 1 1 d . . . . .
H16A H 0.287241 0.236000 0.597136 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.291178 0.215316 0.526102 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.169206 0.233726 0.537141 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.0952(3) 0.33101(11) 0.50599(16) 0.0552(9) Uani 1 1 d . . . . .
H17A H 0.100376 0.356336 0.498846 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.013377 0.324897 0.511338 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.114662 0.318611 0.465492 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.1533(2) 0.33559(8) 0.63337(14) 0.0369(6) Uani 1 1 d . . . . .
H18A H 0.205754 0.324905 0.673824 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.069066 0.330844 0.635555 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.166814 0.360961 0.633903 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.7345(3) 0.21780(7) 0.91003(15) 0.0396(6) Uani 1 1 d D . . . .
H20A H 0.657887 0.218977 0.876690 0.059 Uiso 0.563(4) 1 calc R . P A 1
H20B H 0.795720 0.207092 0.887327 0.059 Uiso 0.563(4) 1 calc R . P A 1
H20C H 0.724426 0.203630 0.950493 0.059 Uiso 0.563(4) 1 calc R . P A 1
H20D H 0.697997 0.221644 0.860769 0.059 Uiso 0.437(4) 1 calc R . P A 2
H20E H 0.819954 0.212180 0.913898 0.059 Uiso 0.437(4) 1 calc R . P A 2
H20F H 0.693713 0.198308 0.928546 0.059 Uiso 0.437(4) 1 calc R . P A 2
N10 N 0.7719(4) 0.25267(11) 0.9329(2) 0.0267(9) Uani 0.563(4) 1 d D . P A 1
N11 N 0.5933(3) 0.28811(11) 0.97279(19) 0.0286(9) Uani 0.563(4) 1 d D . P A 1
N12 N 0.7672(4) 0.32098(11) 0.9250(2) 0.0324(9) Uiso 0.563(4) 1 d D . P A 1
C19 C 0.8857(5) 0.25279(16) 0.9828(3) 0.0466(14) Uiso 0.563(4) 1 d D . P A 1
H19A H 0.906877 0.276900 0.997595 0.070 Uiso 0.563(4) 1 calc GR . P A 1
H19B H 0.949013 0.242874 0.960702 0.070 Uiso 0.563(4) 1 calc GR . P A 1
H19C H 0.877843 0.238667 1.023768 0.070 Uiso 0.563(4) 1 calc GR . P A 1
C21 C 0.6175(5) 0.27233(14) 1.0416(3) 0.0389(12) Uiso 0.563(4) 1 d D . P A 1
H21A H 0.677466 0.253695 1.042862 0.058 Uiso 0.563(4) 1 calc GR . P A 1
H21B H 0.543075 0.262404 1.051975 0.058 Uiso 0.563(4) 1 calc GR . P A 1
H21C H 0.648514 0.290191 1.076586 0.058 Uiso 0.563(4) 1 calc GR . P A 1
C22 C 0.5014(5) 0.31702(17) 0.9633(3) 0.0470(14) Uiso 0.563(4) 1 d D . P A 1
H22A H 0.517372 0.332725 1.003876 0.071 Uiso 0.563(4) 1 calc GR . P A 1
H22B H 0.420764 0.306923 0.959123 0.071 Uiso 0.563(4) 1 calc GR . P A 1
H22C H 0.506170 0.330267 0.920816 0.071 Uiso 0.563(4) 1 calc GR . P A 1
C23 C 0.7637(5) 0.34829(14) 0.9764(3) 0.0420(13) Uiso 0.563(4) 1 d D . P A 1
H23A H 0.719557 0.368553 0.953543 0.063 Uiso 0.563(4) 1 calc GR . P A 1
H23B H 0.845978 0.355337 0.997214 0.063 Uiso 0.563(4) 1 calc GR . P A 1
H23C H 0.723183 0.339446 1.013082 0.063 Uiso 0.563(4) 1 calc GR . P A 1
C24 C 0.8378(6) 0.32939(17) 0.8703(3) 0.0501(15) Uiso 0.563(4) 1 d D . P A 1
H24A H 0.836618 0.309275 0.838870 0.075 Uiso 0.563(4) 1 calc GR . P A 1
H24B H 0.921115 0.334662 0.892463 0.075 Uiso 0.563(4) 1 calc GR . P A 1
H24C H 0.802407 0.349782 0.843402 0.075 Uiso 0.563(4) 1 calc GR . P A 1
N120 N 0.8306(8) 0.2986(2) 0.8963(4) 0.0205(18) Uiso 0.2187(18) 1 d D . P A 2
N100 N 0.7221(7) 0.24997(15) 0.9507(3) 0.0340(14) Uani 0.437(4) 1 d D . P A 2
N110 N 0.6303(6) 0.31200(17) 0.9635(3) 0.0512(18) Uani 0.437(4) 1 d D . P A 2
C240 C 0.9429(12) 0.2934(4) 0.9464(8) 0.051(4) Uiso 0.2187(18) 1 d D . P A 2
H24D H 0.950233 0.311247 0.983056 0.077 Uiso 0.2187(18) 1 calc GR . P A 2
H24E H 1.010943 0.295247 0.922190 0.077 Uiso 0.2187(18) 1 calc GR . P A 2
H24F H 0.942726 0.270051 0.967522 0.077 Uiso 0.2187(18) 1 calc GR . P A 2
C190 C 0.7725(9) 0.2481(3) 1.0250(4) 0.070(3) Uiso 0.437(4) 1 d D . P A 2
H19D H 0.859655 0.251764 1.032481 0.105 Uiso 0.437(4) 1 calc GR . P A 2
H19E H 0.755857 0.224949 1.042886 0.105 Uiso 0.437(4) 1 calc GR . P A 2
H19F H 0.735950 0.266214 1.049815 0.105 Uiso 0.437(4) 1 calc GR . P A 2
C210 C 0.5019(7) 0.3002(3) 0.9719(5) 0.058(2) Uiso 0.437(4) 1 d D . P A 2
H21D H 0.441476 0.312729 0.937821 0.086 Uiso 0.437(4) 1 calc GR . P A 2
H21E H 0.490283 0.305656 1.019334 0.086 Uiso 0.437(4) 1 calc GR . P A 2
H21F H 0.493123 0.274958 0.963677 0.086 Uiso 0.437(4) 1 calc GR . P A 2
C220 C 0.6838(17) 0.3446(4) 0.9945(9) 0.158(7) Uiso 0.437(4) 1 d D . P A 2
H22D H 0.770632 0.344299 0.995432 0.237 Uiso 0.437(4) 1 calc GR . P A 2
H22E H 0.669319 0.346749 1.042376 0.237 Uiso 0.437(4) 1 calc GR . P A 2
H22F H 0.647319 0.364512 0.966532 0.237 Uiso 0.437(4) 1 calc GR . P A 2
Dy1 Dy 0.99749(2) 0.47317(2) 0.76146(2) 0.01201(3) Uani 1 1 d . . . . .
P3 P 1.17780(5) 0.45462(2) 0.93522(3) 0.01617(10) Uani 1 1 d . . . . .
P4 P 0.81100(5) 0.47806(2) 0.58326(3) 0.01666(10) Uani 1 1 d . . . . .
P6 P 0.67893(5) 0.07385(2) 0.76407(3) 0.01649(10) Uani 1 1 d . . . . .
O1S O 0.98728(18) 0.36323(5) 0.74916(11) 0.0313(4) Uani 1 1 d D . . . .
O3 O 0.89334(14) 0.47775(4) 0.65316(8) 0.0211(3) Uani 1 1 d . . . . .
O4 O 1.11456(13) 0.46936(4) 0.86665(7) 0.0192(3) Uani 1 1 d . . . . .
O6 O 0.80695(13) 0.06164(4) 0.78272(8) 0.0190(3) Uani 1 1 d . . . . .
O6W O 0.89200(15) 0.42321(4) 0.78604(9) 0.0225(3) Uani 1 1 d D . . . .
O7W O 0.82955(15) 0.49159(5) 0.80541(10) 0.0245(4) Uani 1 1 d . . . . .
O8W O 1.00637(15) 0.53484(4) 0.76988(9) 0.0200(3) Uani 1 1 d . . . . .
O9W O 1.16617(15) 0.49211(5) 0.71829(9) 0.0218(3) Uani 1 1 d . . . . .
O10W O 1.08848(15) 0.42366(4) 0.72116(9) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.88753(16) 0.46760(5) 0.52306(9) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.69831(18) 0.45096(6) 0.57781(11) 0.0302(5) Uani 1 1 d . . . . .
N3 N 0.75279(18) 0.51697(5) 0.56919(10) 0.0253(4) Uani 1 1 d . . . . .
N4 N 1.26847(19) 0.42371(5) 0.91969(10) 0.0278(4) Uani 1 1 d . . . . .
N5 N 1.09514(19) 0.43559(6) 0.98407(10) 0.0292(4) Uani 1 1 d . . . . .
N6 N 1.24307(17) 0.48722(5) 0.98246(9) 0.0209(4) Uani 1 1 d . . . . .
N16 N 0.57301(16) 0.04512(5) 0.76737(9) 0.0218(4) Uani 1 1 d . . . . .
N17 N 0.65736(17) 0.10319(5) 0.82225(10) 0.0256(4) Uani 1 1 d . . . . .
N18 N 0.65199(18) 0.08663(5) 0.68212(10) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.9750(3) 0.43892(8) 0.53521(14) 0.0397(7) Uani 1 1 d . . . . .
H1A H 0.987351 0.431697 0.584376 0.060 Uiso 1 1 calc GR . . . .
H1B H 1.051635 0.446855 0.524240 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.944680 0.419024 0.505153 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.8533(2) 0.47830(7) 0.45014(12) 0.0282(5) Uani 1 1 d . . . . .
H2A H 0.816275 0.458471 0.422040 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.925030 0.485943 0.432938 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.795693 0.497682 0.446393 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.6846(3) 0.41920(8) 0.53625(17) 0.0456(7) Uani 1 1 d . . . . .
H3A H 0.726902 0.421813 0.497076 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.599007 0.414922 0.518110 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.718717 0.399386 0.565466 0.068 Uiso 1 1 calc GR . . . .
C4 C 0.6313(3) 0.45109(10) 0.63511(16) 0.0488(8) Uani 1 1 d . . . . .
H4A H 0.656589 0.431123 0.666092 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.544977 0.449299 0.615898 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.647514 0.472935 0.661704 0.073 Uiso 1 1 calc GR . . . .
C5 C 0.6398(2) 0.52430(8) 0.52153(14) 0.0392(7) Uani 1 1 d . . . . .
H5A H 0.655535 0.538740 0.482630 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.585683 0.536878 0.546650 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.602282 0.502210 0.503240 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.8168(3) 0.54808(6) 0.59963(14) 0.0350(6) Uani 1 1 d . . . . .
H6A H 0.772612 0.558868 0.632793 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.823357 0.564839 0.562403 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.897525 0.541462 0.624170 0.053 Uiso 1 1 calc GR . . . .
C7 C 1.3288(2) 0.47862(7) 1.04676(12) 0.0298(5) Uani 1 1 d . . . . .
H7A H 1.296326 0.459535 1.071268 0.045 Uiso 1 1 calc GR . . . .
H7B H 1.341905 0.499307 1.077087 0.045 Uiso 1 1 calc GR . . . .
H7C H 1.405332 0.471281 1.034874 0.045 Uiso 1 1 calc GR . . . .
C8 C 1.2741(2) 0.51924(6) 0.94903(12) 0.0279(5) Uani 1 1 d . . . . .
H8A H 1.351516 0.516125 0.934372 0.042 Uiso 1 1 calc GR . . . .
H8B H 1.279888 0.538743 0.982252 0.042 Uiso 1 1 calc GR . . . .
H8C H 1.211620 0.524368 0.907992 0.042 Uiso 1 1 calc GR . . . .
C9 C 1.3207(3) 0.39732(7) 0.97102(15) 0.0467(8) Uani 1 1 d . . . . .
H9A H 1.407408 0.401360 0.984937 0.070 Uiso 1 1 calc GR . . . .
H9B H 1.306515 0.373933 0.950298 0.070 Uiso 1 1 calc GR . . . .
H9C H 1.283029 0.398971 1.012248 0.070 Uiso 1 1 calc GR . . . .
C10 C 1.3271(2) 0.42539(8) 0.85915(14) 0.0396(7) Uani 1 1 d . . . . .
H10C H 1.293045 0.444789 0.828727 0.059 Uiso 1 1 calc GR . . . .
H10D H 1.314099 0.403322 0.833082 0.059 Uiso 1 1 calc GR . . . .
H10E H 1.413648 0.429198 0.875038 0.059 Uiso 1 1 calc GR . . . .
C11 C 1.0353(3) 0.40230(8) 0.96047(16) 0.0496(8) Uani 1 1 d . . . . .
H11A H 0.950118 0.406653 0.941258 0.074 Uiso 1 1 calc GR . . . .
H11B H 1.042353 0.386156 1.000196 0.074 Uiso 1 1 calc GR . . . .
H11C H 1.073659 0.391904 0.924235 0.074 Uiso 1 1 calc GR . . . .
C12 C 1.0342(3) 0.45475(9) 1.03232(15) 0.0439(7) Uani 1 1 d . . . . .
H12A H 1.076965 0.476735 1.046028 0.066 Uiso 1 1 calc GR . . . .
H12B H 1.033471 0.440446 1.074045 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.951308 0.459903 1.009209 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.5327(2) 0.01960(7) 0.71176(13) 0.0300(5) Uani 1 1 d . . . . .
H25A H 0.566620 0.025636 0.670593 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.444678 0.019935 0.699285 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.559860 -0.003855 0.728148 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.5324(2) 0.03599(7) 0.83179(13) 0.0313(5) Uani 1 1 d . . . . .
H26A H 0.561500 0.012510 0.846867 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.444314 0.036292 0.823463 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.564241 0.053020 0.868330 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.5417(2) 0.12083(8) 0.81714(17) 0.0440(7) Uani 1 1 d . . . . .
H27A H 0.543313 0.143129 0.792383 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.526368 0.125266 0.864238 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.477735 0.105938 0.791369 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.7577(2) 0.12340(6) 0.86082(13) 0.0273(5) Uani 1 1 d . . . . .
H28A H 0.831651 0.109485 0.866094 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.741745 0.129341 0.907156 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.767318 0.144978 0.835136 0.041 Uiso 1 1 calc GR . . . .
C29 C 0.5335(2) 0.09983(9) 0.64873(15) 0.0429(7) Uani 1 1 d . . . . .
H29A H 0.471848 0.089695 0.671858 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.517161 0.093216 0.599176 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.532259 0.125414 0.652804 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.7496(2) 0.10028(6) 0.64967(12) 0.0278(5) Uani 1 1 d . . . . .
H30A H 0.753849 0.125813 0.654936 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.733909 0.094244 0.599828 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.826180 0.089892 0.672619 0.042 Uiso 1 1 calc GR . . . .
P5 P 0.15658(5) 0.18868(2) 0.74207(3) 0.02423(12) Uani 1 1 d . . . . .
O5 O 0.28223(15) 0.20244(4) 0.76064(11) 0.0340(4) Uani 1 1 d . . . . .
N13 N 0.13793(17) 0.16091(5) 0.80343(11) 0.0262(4) Uani 1 1 d . . . . .
N14 N 0.1341(2) 0.17270(6) 0.66247(12) 0.0423(6) Uani 1 1 d . . . . .
N15 N 0.04657(19) 0.21663(6) 0.73911(12) 0.0316(5) Uani 1 1 d . . . . .
C31 C 0.2424(2) 0.14180(6) 0.84169(13) 0.0292(5) Uani 1 1 d . . . . .
H31A H 0.254670 0.120455 0.815974 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.228315 0.135521 0.888268 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.314108 0.156659 0.846420 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.0273(2) 0.14080(8) 0.79724(18) 0.0458(8) Uani 1 1 d . . . . .
H32A H -0.040313 0.154773 0.772568 0.069 Uiso 1 1 calc GR . . . .
H32B H 0.013502 0.134849 0.844037 0.069 Uiso 1 1 calc GR . . . .
H32C H 0.034156 0.119243 0.770951 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.2337(4) 0.15701(7) 0.63493(17) 0.0534(9) Uani 1 1 d . . . . .
H33A H 0.309782 0.167673 0.657963 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.221787 0.161130 0.584385 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.236249 0.131742 0.644046 0.080 Uiso 1 1 calc GR . . . .
C34 C 0.0165(4) 0.15963(13) 0.62874(19) 0.0762(13) Uani 1 1 d . . . . .
H34A H 0.014812 0.134061 0.633092 0.114 Uiso 1 1 calc GR . . . .
H34B H 0.001089 0.166095 0.579105 0.114 Uiso 1 1 calc GR . . . .
H34C H -0.045618 0.169931 0.651304 0.114 Uiso 1 1 calc GR . . . .
C35 C -0.0001(2) 0.22774(8) 0.80041(15) 0.0400(7) Uani 1 1 d . . . . .
H35A H 0.023897 0.210803 0.838353 0.060 Uiso 1 1 calc GR . . . .
H35B H -0.088140 0.228998 0.788559 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.032388 0.250867 0.815534 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.0150(3) 0.24141(10) 0.68147(19) 0.0600(10) Uani 1 1 d . . . . .
H36A H 0.043553 0.264840 0.697224 0.090 Uiso 1 1 calc GR . . . .
H36B H -0.072563 0.241877 0.665975 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.052854 0.234150 0.642497 0.090 Uiso 1 1 calc GR . . . .
O2S O 0.50338(15) 0.39749(4) 0.74699(9) 0.0259(3) Uani 1 1 d . . . . .
H2SA H 0.453074 0.410630 0.720864 0.039 Uiso 1 1 d G . . . .
H2SB H 0.547976 0.409962 0.777693 0.039 Uiso 1 1 d G . . . .
Cl6 Cl 0.23026(5) 0.06838(2) 0.71169(3) 0.02571(11) Uani 1 1 d . . . . .
Cl5 Cl 0.80689(6) 0.32597(2) 0.63172(4) 0.03793(15) Uani 1 1 d . . . . .
Cl1 Cl 0.30121(5) 0.43790(2) 0.64782(3) 0.02492(11) Uani 1 1 d . . . . .
Cl3 Cl 0.68417(5) 0.43420(2) 0.86285(3) 0.02753(12) Uani 1 1 d . . . . .
Cl40 Cl 0.7006(5) 0.19287(15) 0.6867(2) 0.0316(9) Uani 0.25 1 d . . P . .
C230 C 0.8418(12) 0.3211(3) 0.8372(7) 0.037(3) Uiso 0.2187(18) 1 d D . P A 2
H23D H 0.787731 0.312711 0.795017 0.056 Uiso 0.2187(18) 1 calc GR . P A 2
H23E H 0.925011 0.320507 0.829805 0.056 Uiso 0.2187(18) 1 calc GR . P A 2
H23F H 0.820308 0.345182 0.847212 0.056 Uiso 0.2187(18) 1 calc GR . P A 2
C231 C 0.7773(16) 0.3469(4) 0.8720(8) 0.056(4) Uiso 0.2187(18) 1 d D . P A 3
H23G H 0.760504 0.343301 0.821211 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
H23H H 0.847116 0.362371 0.884833 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
H23I H 0.707153 0.357688 0.886230 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
C241 C 0.9124(14) 0.2988(4) 0.8927(9) 0.056(4) Uiso 0.2187(18) 1 d D . P A 3
H24G H 0.933531 0.277377 0.920002 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
H24H H 0.977090 0.316059 0.905150 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
H24I H 0.901638 0.293375 0.842682 0.084 Uiso 0.2187(18) 1 calc GR . P A 3
N121 N 0.8029(9) 0.3129(3) 0.9077(6) 0.028(2) Uiso 0.2187(18) 1 d D . P A 3
H6WA H 0.837(2) 0.4234(8) 0.8089(13) 0.031(8) Uiso 1 1 d D . . . .
H9WA H 1.207(3) 0.4806(8) 0.6977(15) 0.027(7) Uiso 1 1 d . . . . .
H10A H 1.145(3) 0.4249(8) 0.7015(16) 0.039(9) Uiso 1 1 d . . . . .
H3WA H 0.704(3) 0.2807(8) 0.6772(16) 0.035(9) Uiso 1 1 d . . . . .
H1WA H 0.425(3) 0.3569(8) 0.7770(15) 0.028(8) Uiso 1 1 d . . . . .
H8WA H 1.054(3) 0.5457(8) 0.7557(15) 0.033(8) Uiso 1 1 d . . . . .
H5WA H 0.288(3) 0.2811(9) 0.8011(17) 0.042(9) Uiso 1 1 d . . . . .
H7WA H 0.787(3) 0.4798(9) 0.8211(18) 0.046(10) Uiso 1 1 d . . . . .
H2WA H 0.648(3) 0.3368(8) 0.6872(17) 0.041(9) Uiso 1 1 d . . . . .
H6WB H 0.909(3) 0.4032(9) 0.7793(16) 0.038(9) Uiso 1 1 d . . . . .
H2WB H 0.579(3) 0.3577(9) 0.7120(16) 0.037(9) Uiso 1 1 d . . . . .
H4WA H 0.427(3) 0.2158(9) 0.7350(17) 0.044(9) Uiso 1 1 d . . . . .
H8WB H 0.950(3) 0.5465(8) 0.7724(16) 0.039(9) Uiso 1 1 d . . . . .
H1WB H 0.352(3) 0.3368(9) 0.8045(19) 0.057(11) Uiso 1 1 d . . . . .
H9WB H 1.178(3) 0.5109(9) 0.7139(16) 0.035(9) Uiso 1 1 d . . . . .
H10B H 1.071(3) 0.4046(9) 0.7257(16) 0.036(9) Uiso 1 1 d . . . . .
H3WB H 0.689(3) 0.2492(9) 0.6931(17) 0.043(9) Uiso 1 1 d . . . . .
H4WB H 0.538(3) 0.2152(8) 0.7210(16) 0.036(9) Uiso 1 1 d . . . . .
H7WB H 0.803(3) 0.5099(10) 0.8022(17) 0.043(10) Uiso 1 1 d . . . . .
H5WB H 0.308(3) 0.2493(10) 0.7790(19) 0.057(11) Uiso 1 1 d . . . . .
H1SA H 0.940(3) 0.3523(10) 0.7185(19) 0.056(11) Uiso 1 1 d . . . . .
H1SB H 1.036(3) 0.3501(9) 0.7765(16) 0.060(11) Uiso 1 1 d 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
Dy2 O1 2.2282(15) . ?
Dy2 O1W 2.3586(16) . ?
Dy2 O2 2.2096(15) . ?
Dy2 O2W 2.3587(17) . ?
Dy2 O3W 2.3465(17) . ?
Dy2 O4W 2.3386(17) . ?
Dy2 O5W 2.3365(16) . ?
Cl4 Cl40 0.528(4) . ?
P1 O1 1.4936(16) . ?
P1 N7 1.6376(19) . ?
P1 N8 1.634(2) . ?
P1 N9 1.6299(19) . ?
P2 O2 1.4897(16) . ?
P2 N10 1.612(4) . ?
P2 N11 1.700(4) . ?
P2 N12 1.583(4) . ?
P2 N120 1.785(9) . ?
P2 N100 1.584(6) . ?
P2 N110 1.581(6) . ?
P2 N121 1.673(10) . ?
O1W H1WA 0.79(3) . ?
O1W H1WB 0.84(4) . ?
O2W H2WA 0.77(3) . ?
O2W H2WB 0.79(3) . ?
O3W H3WA 0.75(3) . ?
O3W H3WB 0.81(4) . ?
O4W H4WA 0.81(4) . ?
O4W H4WB 0.78(3) . ?
O5W H5WA 0.78(4) . ?
O5W H5WB 0.80(4) . ?
N7 C13 1.465(3) . ?
N7 C14 1.464(3) . ?
N8 C17 1.464(3) . ?
N8 C18 1.457(3) . ?
N9 C15 1.454(3) . ?
N9 C16 1.467(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20 N10 1.441(5) . ?
C20 N100 1.482(6) . ?
N10 C19 1.458(6) . ?
N11 C21 1.446(6) . ?
N11 C22 1.504(7) . ?
N12 C23 1.450(6) . ?
N12 C24 1.485(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N120 C240 1.460(11) . ?
N120 C230 1.461(11) . ?
N100 C190 1.452(9) . ?
N110 C210 1.560(9) . ?
N110 C220 1.462(12) . ?
C240 H24D 0.9800 . ?
C240 H24E 0.9800 . ?
C240 H24F 0.9800 . ?
C190 H19D 0.9800 . ?
C190 H19E 0.9800 . ?
C190 H19F 0.9800 . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
C220 H22F 0.9800 . ?
Dy1 O3 2.2171(14) . ?
Dy1 O4 2.2211(14) . ?
Dy1 O6W 2.3474(16) . ?
Dy1 O7W 2.3377(16) . ?
Dy1 O8W 2.3600(16) . ?
Dy1 O9W 2.3433(16) . ?
Dy1 O10W 2.3576(16) . ?
P3 O4 1.4986(15) . ?
P3 N4 1.630(2) . ?
P3 N5 1.627(2) . ?
P3 N6 1.6372(19) . ?
P4 O3 1.4954(15) . ?
P4 N1 1.6346(18) . ?
P4 N2 1.630(2) . ?
P4 N3 1.627(2) . ?
P6 O6 1.4997(15) . ?
P6 N16 1.6355(19) . ?
P6 N17 1.6439(19) . ?
P6 N18 1.6400(19) . ?
O1S H1SA 0.83(4) . ?
O1S H1SB 0.852(18) . ?
O6W H6WA 0.830(17) . ?
O6W H6WB 0.81(3) . ?
O7W H7WA 0.77(4) . ?
O7W H7WB 0.76(4) . ?
O8W H8WA 0.77(3) . ?
O8W H8WB 0.79(3) . ?
O9W H9WA 0.80(3) . ?
O9W H9WB 0.74(3) . ?
O10W H10A 0.80(3) . ?
O10W H10B 0.76(3) . ?
N1 C1 1.465(3) . ?
N1 C2 1.457(3) . ?
N2 C3 1.449(4) . ?
N2 C4 1.464(3) . ?
N3 C5 1.456(3) . ?
N3 C6 1.457(3) . ?
N4 C9 1.462(3) . ?
N4 C10 1.461(3) . ?
N5 C11 1.472(4) . ?
N5 C12 1.463(3) . ?
N6 C7 1.467(3) . ?
N6 C8 1.459(3) . ?
N16 C25 1.463(3) . ?
N16 C26 1.458(3) . ?
N17 C27 1.459(3) . ?
N17 C28 1.458(3) . ?
N18 C29 1.464(3) . ?
N18 C30 1.470(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P5 O5 1.4947(18) . ?
P5 N13 1.640(2) . ?
P5 N14 1.639(2) . ?
P5 N15 1.633(2) . ?
N13 C31 1.466(3) . ?
N13 C32 1.454(3) . ?
N14 C33 1.466(4) . ?
N14 C34 1.456(5) . ?
N15 C35 1.458(4) . ?
N15 C36 1.458(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O2S H2SA 0.8509 . ?
O2S H2SB 0.8506 . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C231 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C231 N121 1.476(12) . ?
C241 H24G 0.9800 . ?
C241 H24H 0.9800 . ?
C241 H24I 0.9800 . ?
C241 N121 1.431(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy2 O1W 90.67(6) . . ?
O1 Dy2 O2W 86.05(6) . . ?
O1 Dy2 O3W 95.79(6) . . ?
O1 Dy2 O4W 89.12(6) . . ?
O1 Dy2 O5W 86.78(6) . . ?
O1W Dy2 O2W 72.56(7) . . ?
O2 Dy2 O1 176.71(6) . . ?
O2 Dy2 O1W 87.29(6) . . ?
O2 Dy2 O2W 95.79(6) . . ?
O2 Dy2 O3W 87.38(7) . . ?
O2 Dy2 O4W 91.00(6) . . ?
O2 Dy2 O5W 90.12(6) . . ?
O3W Dy2 O1W 143.43(7) . . ?
O3W Dy2 O2W 72.05(7) . . ?
O4W Dy2 O1W 143.89(6) . . ?
O4W Dy2 O2W 143.35(7) . . ?
O4W Dy2 O3W 72.35(7) . . ?
O5W Dy2 O1W 71.41(6) . . ?
O5W Dy2 O2W 143.12(7) . . ?
O5W Dy2 O3W 144.73(7) . . ?
O5W Dy2 O4W 72.53(6) . . ?
O1 P1 N7 116.34(10) . . ?
O1 P1 N8 107.69(10) . . ?
O1 P1 N9 109.19(9) . . ?
N8 P1 N7 107.67(11) . . ?
N9 P1 N7 104.06(10) . . ?
N9 P1 N8 111.96(11) . . ?
O2 P2 N10 109.01(17) . . ?
O2 P2 N11 107.81(14) . . ?
O2 P2 N12 115.24(16) . . ?
O2 P2 N120 103.0(3) . . ?
O2 P2 N100 111.3(2) . . ?
O2 P2 N110 113.9(2) . . ?
O2 P2 N121 108.2(4) . . ?
N10 P2 N11 107.3(2) . . ?
N12 P2 N10 109.6(2) . . ?
N12 P2 N11 107.5(2) . . ?
N100 P2 N120 98.9(4) . . ?
N110 P2 N120 117.1(4) . . ?
N110 P2 N100 111.5(3) . . ?
P1 O1 Dy2 166.50(10) . . ?
Dy2 O1W H1WA 127(2) . . ?
Dy2 O1W H1WB 126(2) . . ?
H1WA O1W H1WB 107(3) . . ?
P2 O2 Dy2 167.89(11) . . ?
Dy2 O2W H2WA 123(2) . . ?
Dy2 O2W H2WB 127(2) . . ?
H2WA O2W H2WB 110(3) . . ?
Dy2 O3W H3WA 125(2) . . ?
Dy2 O3W H3WB 126(2) . . ?
H3WA O3W H3WB 108(3) . . ?
Dy2 O4W H4WA 122(2) . . ?
Dy2 O4W H4WB 123(2) . . ?
H4WA O4W H4WB 114(3) . . ?
Dy2 O5W H5WA 126(2) . . ?
Dy2 O5W H5WB 120(3) . . ?
H5WA O5W H5WB 114(3) . . ?
C13 N7 P1 118.64(17) . . ?
C14 N7 P1 119.57(17) . . ?
C14 N7 C13 112.4(2) . . ?
C17 N8 P1 120.76(18) . . ?
C18 N8 P1 123.75(17) . . ?
C18 N8 C17 113.8(2) . . ?
C15 N9 P1 124.51(18) . . ?
C15 N9 C16 114.8(2) . . ?
C16 N9 P1 117.43(16) . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N10 C20 H20A 109.5 . . ?
N10 C20 H20B 109.5 . . ?
N10 C20 H20C 109.5 . . ?
N100 C20 H20D 109.5 . . ?
N100 C20 H20E 109.5 . . ?
N100 C20 H20F 109.5 . . ?
C20 N10 P2 123.1(3) . . ?
C20 N10 C19 112.3(4) . . ?
C19 N10 P2 124.0(4) . . ?
C21 N11 P2 125.0(3) . . ?
C21 N11 C22 115.1(4) . . ?
C22 N11 P2 116.7(4) . . ?
C23 N12 P2 126.5(4) . . ?
C23 N12 C24 115.4(4) . . ?
C24 N12 P2 117.3(4) . . ?
N10 C19 H19A 109.5 . . ?
N10 C19 H19B 109.5 . . ?
N10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 H22A 109.5 . . ?
N11 C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C240 N120 P2 122.8(8) . . ?
C240 N120 C230 114.2(10) . . ?
C230 N120 P2 121.7(8) . . ?
C20 N100 P2 122.4(4) . . ?
C190 N100 P2 120.4(5) . . ?
C190 N100 C20 115.6(6) . . ?
C210 N110 P2 112.5(5) . . ?
C220 N110 P2 125.8(9) . . ?
C220 N110 C210 121.5(9) . . ?
N120 C240 H24D 109.5 . . ?
N120 C240 H24E 109.5 . . ?
N120 C240 H24F 109.5 . . ?
H24D C240 H24E 109.5 . . ?
H24D C240 H24F 109.5 . . ?
H24E C240 H24F 109.5 . . ?
N100 C190 H19D 109.5 . . ?
N100 C190 H19E 109.5 . . ?
N100 C190 H19F 109.5 . . ?
H19D C190 H19E 109.5 . . ?
H19D C190 H19F 109.5 . . ?
H19E C190 H19F 109.5 . . ?
N110 C210 H21D 109.5 . . ?
N110 C210 H21E 109.5 . . ?
N110 C210 H21F 109.5 . . ?
H21D C210 H21E 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
N110 C220 H22D 109.5 . . ?
N110 C220 H22E 109.5 . . ?
N110 C220 H22F 109.5 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
O3 Dy1 O4 175.58(6) . . ?
O3 Dy1 O6W 93.38(6) . . ?
O3 Dy1 O7W 90.13(6) . . ?
O3 Dy1 O8W 89.73(6) . . ?
O3 Dy1 O9W 87.50(6) . . ?
O3 Dy1 O10W 86.19(6) . . ?
O4 Dy1 O6W 89.78(6) . . ?
O4 Dy1 O7W 93.80(6) . . ?
O4 Dy1 O8W 89.50(6) . . ?
O4 Dy1 O9W 88.12(6) . . ?
O4 Dy1 O10W 91.86(6) . . ?
O6W Dy1 O8W 144.34(6) . . ?
O6W Dy1 O10W 71.85(6) . . ?
O7W Dy1 O6W 71.85(6) . . ?
O7W Dy1 O8W 72.63(6) . . ?
O7W Dy1 O9W 144.53(7) . . ?
O7W Dy1 O10W 143.21(6) . . ?
O9W Dy1 O6W 143.62(6) . . ?
O9W Dy1 O8W 71.97(6) . . ?
O9W Dy1 O10W 71.93(6) . . ?
O10W Dy1 O8W 143.80(6) . . ?
O4 P3 N4 108.49(9) . . ?
O4 P3 N5 117.24(10) . . ?
O4 P3 N6 107.61(9) . . ?
N4 P3 N6 114.94(10) . . ?
N5 P3 N4 103.81(12) . . ?
N5 P3 N6 105.02(10) . . ?
O3 P4 N1 109.07(9) . . ?
O3 P4 N2 113.48(10) . . ?
O3 P4 N3 108.81(10) . . ?
N2 P4 N1 108.32(11) . . ?
N3 P4 N1 110.82(10) . . ?
N3 P4 N2 106.33(11) . . ?
O6 P6 N16 117.67(9) . . ?
O6 P6 N17 108.00(9) . . ?
O6 P6 N18 108.63(9) . . ?
N16 P6 N17 102.88(10) . . ?
N16 P6 N18 103.67(10) . . ?
N18 P6 N17 116.30(11) . . ?
H1SA O1S H1SB 114(4) . . ?
P4 O3 Dy1 172.62(11) . . ?
P3 O4 Dy1 160.93(10) . . ?
Dy1 O6W H6WA 124(2) . . ?
Dy1 O6W H6WB 126(2) . . ?
H6WA O6W H6WB 109(3) . . ?
Dy1 O7W H7WA 126(3) . . ?
Dy1 O7W H7WB 126(3) . . ?
H7WA O7W H7WB 107(3) . . ?
Dy1 O8W H8WA 122(2) . . ?
Dy1 O8W H8WB 123(2) . . ?
H8WA O8W H8WB 110(3) . . ?
Dy1 O9W H9WA 127(2) . . ?
Dy1 O9W H9WB 121(2) . . ?
H9WA O9W H9WB 110(3) . . ?
Dy1 O10W H10A 123(2) . . ?
Dy1 O10W H10B 126(2) . . ?
H10A O10W H10B 111(3) . . ?
C1 N1 P4 120.10(16) . . ?
C2 N1 P4 123.49(16) . . ?
C2 N1 C1 114.35(19) . . ?
C3 N2 P4 124.46(19) . . ?
C3 N2 C4 114.4(2) . . ?
C4 N2 P4 117.49(19) . . ?
C5 N3 P4 124.12(19) . . ?
C5 N3 C6 114.2(2) . . ?
C6 N3 P4 121.44(17) . . ?
C9 N4 P3 123.96(19) . . ?
C10 N4 P3 121.19(18) . . ?
C10 N4 C9 113.3(2) . . ?
C11 N5 P3 118.99(19) . . ?
C12 N5 P3 123.15(19) . . ?
C12 N5 C11 112.7(2) . . ?
C7 N6 P3 117.60(15) . . ?
C8 N6 P3 120.49(15) . . ?
C8 N6 C7 113.07(19) . . ?
C25 N16 P6 122.99(16) . . ?
C26 N16 P6 123.25(16) . . ?
C26 N16 C25 111.87(19) . . ?
C27 N17 P6 121.14(17) . . ?
C28 N17 P6 120.76(16) . . ?
C28 N17 C27 113.1(2) . . ?
C29 N18 P6 121.24(18) . . ?
C29 N18 C30 112.8(2) . . ?
C30 N18 P6 120.55(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
N6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10C 109.5 . . ?
N4 C10 H10D 109.5 . . ?
N4 C10 H10E 109.5 . . ?
H10C C10 H10D 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N16 C25 H25A 109.5 . . ?
N16 C25 H25B 109.5 . . ?
N16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N16 C26 H26A 109.5 . . ?
N16 C26 H26B 109.5 . . ?
N16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N17 C27 H27A 109.5 . . ?
N17 C27 H27B 109.5 . . ?
N17 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 H28A 109.5 . . ?
N17 C28 H28B 109.5 . . ?
N17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N18 C29 H29A 109.5 . . ?
N18 C29 H29B 109.5 . . ?
N18 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N18 C30 H30A 109.5 . . ?
N18 C30 H30B 109.5 . . ?
N18 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 P5 N13 107.46(11) . . ?
O5 P5 N14 109.14(12) . . ?
O5 P5 N15 117.62(11) . . ?
N14 P5 N13 115.44(12) . . ?
N15 P5 N13 104.14(11) . . ?
N15 P5 N14 103.31(13) . . ?
C31 N13 P5 119.19(16) . . ?
C32 N13 P5 120.62(18) . . ?
C32 N13 C31 112.2(2) . . ?
C33 N14 P5 120.4(2) . . ?
C34 N14 P5 121.1(2) . . ?
C34 N14 C33 113.4(3) . . ?
C35 N15 P5 123.70(18) . . ?
C35 N15 C36 111.6(2) . . ?
C36 N15 P5 121.6(2) . . ?
N13 C31 H31A 109.5 . . ?
N13 C31 H31B 109.5 . . ?
N13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N13 C32 H32A 109.5 . . ?
N13 C32 H32B 109.5 . . ?
N13 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 H33A 109.5 . . ?
N14 C33 H33B 109.5 . . ?
N14 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N14 C34 H34A 109.5 . . ?
N14 C34 H34B 109.5 . . ?
N14 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C35 H35A 109.5 . . ?
N15 C35 H35B 109.5 . . ?
N15 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N15 C36 H36A 109.5 . . ?
N15 C36 H36B 109.5 . . ?
N15 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H2SA O2S H2SB 109.2 . . ?
N120 C230 H23D 109.5 . . ?
N120 C230 H23E 109.5 . . ?
N120 C230 H23F 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
H23G C231 H23H 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
N121 C231 H23G 109.5 . . ?
N121 C231 H23H 109.5 . . ?
N121 C231 H23I 109.5 . . ?
H24G C241 H24H 109.5 . . ?
H24G C241 H24I 109.5 . . ?
H24H C241 H24I 109.5 . . ?
N121 C241 H24G 109.5 . . ?
N121 C241 H24H 109.5 . . ?
N121 C241 H24I 109.5 . . ?
C231 N121 P2 118.5(10) . . ?
C241 N121 P2 120.9(11) . . ?
C241 N121 C231 109.5(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1835323'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
#mo_at_467_slow_100k_0m
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H46 Dy N6 O7 P2, 3(I), 2(C6 H18 N3 O P)'
_chemical_formula_sum            'C24 H82 Dy I3 N12 O9 P4'
_chemical_formula_weight         1350.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.0512(7)
_cell_length_b                   19.1355(10)
_cell_length_c                   20.4829(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.075(2)
_cell_angle_gamma                90
_cell_volume                     5404.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.8946. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24453
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Photon
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.784
_reflns_number_gt                10586
_reflns_number_total             11023
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 4376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11023
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      0.990
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          
;
Disorder is present in one HMPO ligand and was modelled as two partially
occupied orientations (0.56 and 0.44 occupancy). C13, C16 and C18 are common 
to both orientations and all atoms were refined with anisotropic adps. Similarity
restraints were applied to the C-N distances.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3W-H3WB = O3W-H3WA = O2W-H2WB = O2W-H2WA = O1W-H1WB = O1W-H1WA = O4W-H4WB =
 O4W-H4WA = O5W-H5WB = O5W-H5WA
 0.85 with sigma of 0.02
 N12A-C17A \\sim N12A-C18 \\sim N12-C18 \\sim N12-C17 \\sim N11A-C15A \\sim
N11A-C16 \\sim N11-C15 ~
 N11-C16 \\sim N10A-C14A \\sim N10A-C13 \\sim N10-C13 \\sim N10-C14
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(N10A)=Sof(N11A)=Sof(N12A)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(N10)=Sof(N11)=Sof(N12)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 FVAR(1)
5.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C13(H13D,H13E,H13F), C16(H16A,H16B,H16C), C16(H16D,H16E,
 H16F), C18(H18A,H18B,H18C), C18(H18D,H18E,H18F)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C17A(H17D,
 H17E,H17F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.62336(2) 0.66006(2) 0.48618(2) 0.01485(5) Uani 1 1 d . U . . .
P1 P 0.66304(10) 0.79561(7) 0.36892(7) 0.0188(3) Uani 1 1 d . U . . .
P2 P 0.57758(11) 0.54544(7) 0.61986(7) 0.0195(3) Uani 1 1 d . U . . .
O1 O 0.6317(3) 0.73452(19) 0.40551(19) 0.0229(8) Uani 1 1 d . U . . .
O2 O 0.6118(3) 0.58291(19) 0.5645(2) 0.0259(9) Uani 1 1 d . U . . .
N1 N 0.7070(4) 0.7646(2) 0.3065(2) 0.0261(10) Uani 1 1 d . U . . .
N2 N 0.5706(4) 0.8488(2) 0.3497(3) 0.0312(12) Uani 1 1 d . U . . .
N3 N 0.7510(4) 0.8430(3) 0.4092(3) 0.0307(11) Uani 1 1 d . U . . .
N4 N 0.4983(4) 0.5874(2) 0.6537(2) 0.0257(10) Uani 1 1 d . U . . .
N5 N 0.6729(4) 0.5304(2) 0.6773(3) 0.0294(11) Uani 1 1 d . U . . .
N6 N 0.5239(5) 0.4731(2) 0.5913(3) 0.0336(12) Uani 1 1 d . U . . .
C1 C 0.6742(5) 0.6978(3) 0.2755(3) 0.0329(14) Uani 1 1 d . U . . .
H1A H 0.6407 0.6720 0.3043 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.7293 0.6714 0.2680 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.6313 0.7061 0.2338 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.7525(6) 0.8100(3) 0.2641(3) 0.0361(15) Uani 1 1 d . U . . .
H2A H 0.7065 0.8208 0.2243 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.8074 0.7865 0.2525 0.054 Uiso 1 1 calc GR . . . .
H2C H 0.7735 0.8524 0.2875 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.5778(6) 0.9093(3) 0.3081(4) 0.047(2) Uani 1 1 d . U . . .
H3A H 0.6445 0.9229 0.3128 0.070 Uiso 1 1 calc GR . . . .
H3B H 0.5412 0.9472 0.3215 0.070 Uiso 1 1 calc GR . . . .
H3C H 0.5524 0.8977 0.2624 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.4712(4) 0.8242(3) 0.3458(4) 0.0333(14) Uani 1 1 d . U . . .
H4A H 0.4448 0.8099 0.3010 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.4324 0.8612 0.3585 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.4710 0.7852 0.3753 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.7353(6) 0.9004(4) 0.4535(4) 0.054(2) Uani 1 1 d . U . . .
H5A H 0.6692 0.9158 0.4422 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.7777 0.9386 0.4484 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.7489 0.8845 0.4987 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.8480(5) 0.8138(4) 0.4258(4) 0.0418(16) Uani 1 1 d . U . . .
H6A H 0.8631 0.8031 0.4724 0.063 Uiso 1 1 calc GR . . . .
H6B H 0.8939 0.8472 0.4154 0.063 Uiso 1 1 calc GR . . . .
H6C H 0.8512 0.7719 0.4005 0.063 Uiso 1 1 calc GR . . . .
C7 C 0.7560(6) 0.5779(5) 0.6884(4) 0.0501(19) Uani 1 1 d . U . . .
H7A H 0.7710 0.5914 0.6464 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.8110 0.5548 0.7146 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.7405 0.6187 0.7116 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.6652(6) 0.4834(4) 0.7320(4) 0.051(2) Uani 1 1 d . U . . .
H8A H 0.6408 0.5087 0.7658 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.7280 0.4647 0.7505 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.6216 0.4459 0.7159 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.5477(7) 0.4381(4) 0.5344(4) 0.0477(19) Uani 1 1 d . U . . .
H9A H 0.4911 0.4357 0.4998 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.5701 0.3917 0.5468 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.5978 0.4636 0.5188 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.4562(7) 0.4356(4) 0.6244(4) 0.057(2) Uani 1 1 d . U . . .
H10A H 0.4839 0.3916 0.6406 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.3967 0.4276 0.5934 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.4433 0.4629 0.6610 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.4015(5) 0.6019(4) 0.6141(4) 0.0451(18) Uani 1 1 d . U . . .
H11A H 0.3994 0.6490 0.5978 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.3537 0.5960 0.6414 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.3883 0.5701 0.5772 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.5300(6) 0.6391(3) 0.7063(4) 0.0405(17) Uani 1 1 d . U . . .
H12A H 0.5861 0.6218 0.7362 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.4787 0.6471 0.7303 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.5458 0.6821 0.6867 0.061 Uiso 1 1 calc GR . . . .
O1W O 0.6396(3) 0.5666(2) 0.4128(2) 0.0228(8) Uani 1 1 d D U . . .
H1WA H 0.691(3) 0.548(3) 0.405(4) 0.034 Uiso 1 1 d DR . . . .
H1WB H 0.593(4) 0.539(3) 0.394(3) 0.034 Uiso 1 1 d DR . . . .
O2W O 0.4657(3) 0.6290(2) 0.4319(2) 0.0297(9) Uani 1 1 d D U . . .
H2WA H 0.446(5) 0.591(2) 0.415(4) 0.045 Uiso 1 1 d DR . . . .
H2WB H 0.418(4) 0.650(3) 0.442(4) 0.045 Uiso 1 1 d DR . . . .
O3W O 0.5120(3) 0.7342(2) 0.5231(2) 0.0251(9) Uani 1 1 d D U . . .
H3WA H 0.524(5) 0.755(3) 0.559(2) 0.038 Uiso 1 1 d DR . . . .
H3WB H 0.453(2) 0.740(4) 0.507(3) 0.038 Uiso 1 1 d DR . . . .
O4W O 0.7077(3) 0.7355(2) 0.5689(2) 0.0282(9) Uani 1 1 d D U . . .
H4WA H 0.765(2) 0.731(4) 0.587(4) 0.042 Uiso 1 1 d DR . . . .
H4WB H 0.675(5) 0.759(3) 0.592(3) 0.042 Uiso 1 1 d DR . . . .
O5W O 0.7907(3) 0.6367(2) 0.4986(2) 0.0278(9) Uani 1 1 d D U . . .
H5WA H 0.825(5) 0.643(4) 0.536(2) 0.042 Uiso 1 1 d DR . . . .
H5WB H 0.820(5) 0.608(3) 0.480(4) 0.042 Uiso 1 1 d DR . . . .
I1 I 0.42751(3) 0.48580(2) 0.33117(2) 0.03086(9) Uani 1 1 d . U . . .
I2 I 0.87269(3) 0.52472(2) 0.39119(2) 0.03121(10) Uani 1 1 d . U . . .
I3 I 0.95217(3) 0.70726(2) 0.63082(2) 0.03185(10) Uani 1 1 d . U . . .
P3 P 0.23460(10) 0.74659(7) 0.46343(7) 0.0192(3) Uani 1 1 d . U . . .
O3 O 0.3291(3) 0.7094(2) 0.4662(2) 0.0283(9) Uani 1 1 d . U . . .
N7 N 0.1487(4) 0.6890(3) 0.4597(3) 0.0289(11) Uani 1 1 d . U . . .
N8 N 0.2126(4) 0.7984(2) 0.3992(2) 0.0260(10) Uani 1 1 d . U . . .
N9 N 0.2311(4) 0.8004(3) 0.5257(2) 0.0281(11) Uani 1 1 d . U . . .
C19 C 0.1652(6) 0.6183(4) 0.4882(4) 0.053(2) Uani 1 1 d . U . . .
H19A H 0.2304 0.6039 0.4873 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.1204 0.5862 0.4626 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.1556 0.6187 0.5334 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.0462(5) 0.7101(4) 0.4461(4) 0.0391(16) Uani 1 1 d . U . . .
H20A H 0.0241 0.7154 0.4874 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.0081 0.6750 0.4196 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.0394 0.7538 0.4225 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.2325(5) 0.7746(4) 0.3356(3) 0.0410(16) Uani 1 1 d . U . . .
H21A H 0.2755 0.7351 0.3428 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.2624 0.8116 0.3152 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.1729 0.7613 0.3070 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.1490(6) 0.8605(3) 0.3920(3) 0.0396(16) Uani 1 1 d . U . . .
H22A H 0.0897 0.8502 0.3617 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.1812 0.8988 0.3752 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.1349 0.8727 0.4346 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.3012(5) 0.8579(4) 0.5363(4) 0.0399(16) Uani 1 1 d . U . . .
H23A H 0.3589 0.8431 0.5662 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.2734 0.8971 0.5551 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.3171 0.8712 0.4945 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.2114(6) 0.7702(4) 0.5880(3) 0.0434(17) Uani 1 1 d . U . . .
H24A H 0.1621 0.7351 0.5777 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.1897 0.8064 0.6141 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.2696 0.7496 0.6126 0.065 Uiso 1 1 calc GR . . . .
P4 P 0.59054(11) 0.87460(7) 0.66603(7) 0.0214(3) Uani 1 1 d . U . . .
O4 O 0.5871(3) 0.8058(2) 0.6308(2) 0.0337(10) Uani 1 1 d . U . . .
N10 N 0.5208(7) 0.9264(4) 0.6174(5) 0.033(2) Uani 0.562(7) 1 d D U P A 1
N11 N 0.7014(6) 0.9023(4) 0.6793(4) 0.025(2) Uani 0.562(7) 1 d D U P A 1
N12 N 0.5554(7) 0.8658(5) 0.7370(5) 0.032(2) Uani 0.562(7) 1 d D U P A 1
C13 C 0.5399(7) 0.9431(6) 0.5521(4) 0.068(3) Uani 1 1 d D U . . .
H13A H 0.5743 0.9052 0.5366 0.102 Uiso 0.562(7) 1 calc R . P A 1
H13B H 0.4796 0.9504 0.5217 0.102 Uiso 0.562(7) 1 calc R . P A 1
H13C H 0.5784 0.9848 0.5548 0.102 Uiso 0.562(7) 1 calc R . P A 1
H13D H 0.5135 0.8970 0.5440 0.102 Uiso 0.438(7) 1 calc R . P A 2
H13E H 0.4880 0.9763 0.5493 0.102 Uiso 0.438(7) 1 calc R . P A 2
H13F H 0.5782 0.9542 0.5194 0.102 Uiso 0.438(7) 1 calc R . P A 2
C14 C 0.4681(12) 0.9840(7) 0.6417(9) 0.059(4) Uani 0.562(7) 1 d D U P A 1
H14A H 0.4611 0.9745 0.6866 0.089 Uiso 0.562(7) 1 calc GR . P A 1
H14B H 0.4051 0.9885 0.6139 0.089 Uiso 0.562(7) 1 calc GR . P A 1
H14C H 0.5035 1.0267 0.6406 0.089 Uiso 0.562(7) 1 calc GR . P A 1
C15 C 0.7244(10) 0.9753(6) 0.6703(8) 0.047(4) Uani 0.562(7) 1 d D U P A 1
H15A H 0.7629 0.9791 0.6365 0.071 Uiso 0.562(7) 1 calc GR . P A 1
H15B H 0.7601 0.9938 0.7114 0.071 Uiso 0.562(7) 1 calc GR . P A 1
H15C H 0.6654 1.0014 0.6571 0.071 Uiso 0.562(7) 1 calc GR . P A 1
C16 C 0.7786(5) 0.8554(3) 0.7133(4) 0.0419(17) Uani 1 1 d D U . . .
H16A H 0.7529 0.8092 0.7155 0.063 Uiso 0.562(7) 1 calc R . P A 1
H16B H 0.8305 0.8541 0.6889 0.063 Uiso 0.562(7) 1 calc R . P A 1
H16C H 0.8027 0.8723 0.7575 0.063 Uiso 0.562(7) 1 calc R . P A 1
H16D H 0.7679 0.8361 0.6692 0.063 Uiso 0.438(7) 1 calc R . P A 2
H16E H 0.8170 0.8970 0.7147 0.063 Uiso 0.438(7) 1 calc R . P A 2
H16F H 0.8121 0.8218 0.7443 0.063 Uiso 0.438(7) 1 calc R . P A 2
C17 C 0.6000(9) 0.9040(6) 0.7975(5) 0.033(3) Uani 0.562(7) 1 d D U P A 1
H17A H 0.6574 0.9274 0.7901 0.049 Uiso 0.562(7) 1 calc GR . P A 1
H17B H 0.6168 0.8717 0.8337 0.049 Uiso 0.562(7) 1 calc GR . P A 1
H17C H 0.5548 0.9378 0.8082 0.049 Uiso 0.562(7) 1 calc GR . P A 1
C18 C 0.4604(6) 0.8299(4) 0.7365(5) 0.054(2) Uani 1 1 d D U . . .
H18A H 0.4395 0.8072 0.6944 0.081 Uiso 0.562(7) 1 calc R . P A 1
H18B H 0.4681 0.7959 0.7715 0.081 Uiso 0.562(7) 1 calc R . P A 1
H18C H 0.4129 0.8638 0.7432 0.081 Uiso 0.562(7) 1 calc R . P A 1
H18D H 0.4990 0.7890 0.7338 0.081 Uiso 0.438(7) 1 calc R . P A 2
H18E H 0.4692 0.8451 0.7819 0.081 Uiso 0.438(7) 1 calc R . P A 2
H18F H 0.3933 0.8192 0.7203 0.081 Uiso 0.438(7) 1 calc R . P A 2
N10A N 0.6051(8) 0.9462(5) 0.6231(5) 0.028(3) Uani 0.438(7) 1 d D U P A 2
N11A N 0.6799(7) 0.8733(5) 0.7321(5) 0.022(2) Uani 0.438(7) 1 d D U P A 2
N12A N 0.4914(9) 0.8870(5) 0.6949(6) 0.030(3) Uani 0.438(7) 1 d D U P A 2
C14A C 0.6580(13) 1.0105(7) 0.6523(9) 0.038(4) Uani 0.438(7) 1 d D U P A 2
H14D H 0.6123 1.0476 0.6535 0.057 Uiso 0.438(7) 1 calc GR . P A 2
H14E H 0.7036 1.0245 0.6253 0.057 Uiso 0.438(7) 1 calc GR . P A 2
H14F H 0.6919 1.0007 0.6966 0.057 Uiso 0.438(7) 1 calc GR . P A 2
C15A C 0.6740(12) 0.9038(7) 0.7971(6) 0.030(3) Uani 0.438(7) 1 d D U P A 2
H15D H 0.7146 0.9445 0.8046 0.045 Uiso 0.438(7) 1 calc GR . P A 2
H15E H 0.6955 0.8701 0.8314 0.045 Uiso 0.438(7) 1 calc GR . P A 2
H15F H 0.6081 0.9167 0.7975 0.045 Uiso 0.438(7) 1 calc GR . P A 2
C17A C 0.4372(11) 0.9534(7) 0.6948(8) 0.034(3) Uani 0.438(7) 1 d D U P A 2
H17D H 0.4442 0.9706 0.7395 0.051 Uiso 0.438(7) 1 calc GR . P A 2
H17E H 0.3698 0.9455 0.6767 0.051 Uiso 0.438(7) 1 calc GR . P A 2
H17F H 0.4625 0.9873 0.6680 0.051 Uiso 0.438(7) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.202(4) . ?
Dy1 O2 2.208(4) . ?
Dy1 O1W 2.375(4) . ?
Dy1 O2W 2.357(4) . ?
Dy1 O3W 2.343(4) . ?
Dy1 O4W 2.364(4) . ?
Dy1 O5W 2.359(4) . ?
P1 O1 1.499(4) . ?
P1 N1 1.635(5) . ?
P1 N2 1.637(5) . ?
P1 N3 1.624(5) . ?
P2 O2 1.497(4) . ?
P2 N4 1.632(5) . ?
P2 N5 1.630(5) . ?
P2 N6 1.630(5) . ?
N1 C1 1.463(7) . ?
N1 C2 1.460(8) . ?
N2 C3 1.453(8) . ?
N2 C4 1.462(8) . ?
N3 C5 1.468(8) . ?
N3 C6 1.452(9) . ?
N4 C11 1.470(8) . ?
N4 C12 1.466(9) . ?
N5 C7 1.463(9) . ?
N5 C8 1.458(8) . ?
N6 C9 1.437(9) . ?
N6 C10 1.460(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1W H1WA 0.85(3) . ?
O1W H1WB 0.86(3) . ?
O2W H2WA 0.83(3) . ?
O2W H2WB 0.84(3) . ?
O3W H3WA 0.83(3) . ?
O3W H3WB 0.84(3) . ?
O4W H4WA 0.83(3) . ?
O4W H4WB 0.84(3) . ?
O5W H5WA 0.84(3) . ?
O5W H5WB 0.82(3) . ?
P3 O3 1.498(4) . ?
P3 N7 1.625(5) . ?
P3 N8 1.629(5) . ?
P3 N9 1.648(5) . ?
N7 C19 1.475(8) . ?
N7 C20 1.470(8) . ?
N8 C21 1.457(8) . ?
N8 C22 1.476(8) . ?
N9 C23 1.464(9) . ?
N9 C24 1.473(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
P4 O4 1.497(4) . ?
P4 N10 1.600(9) . ?
P4 N11 1.618(8) . ?
P4 N12 1.631(9) . ?
P4 N10A 1.662(10) . ?
P4 N11A 1.660(11) . ?
P4 N12A 1.631(11) . ?
N10 C13 1.449(11) . ?
N10 C14 1.468(13) . ?
N11 C15 1.455(11) . ?
N11 C16 1.475(10) . ?
N12 C17 1.471(12) . ?
N12 C18 1.499(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C13 N10A 1.564(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C16 N11A 1.548(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C18 N12A 1.499(11) . ?
N10A C14A 1.502(14) . ?
N11A C15A 1.470(13) . ?
N12A C17A 1.482(14) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 177.95(16) . . ?
O1 Dy1 O1W 89.28(14) . . ?
O1 Dy1 O2W 89.41(16) . . ?
O1 Dy1 O3W 89.18(15) . . ?
O1 Dy1 O4W 92.92(16) . . ?
O1 Dy1 O5W 90.45(16) . . ?
O2 Dy1 O1W 89.15(14) . . ?
O2 Dy1 O2W 88.88(17) . . ?
O2 Dy1 O3W 91.34(15) . . ?
O2 Dy1 O4W 89.12(16) . . ?
O2 Dy1 O5W 90.35(16) . . ?
O2W Dy1 O1W 73.00(14) . . ?
O2W Dy1 O4W 142.07(14) . . ?
O2W Dy1 O5W 146.17(13) . . ?
O3W Dy1 O1W 144.26(14) . . ?
O3W Dy1 O2W 71.28(14) . . ?
O3W Dy1 O4W 70.91(14) . . ?
O3W Dy1 O5W 142.55(14) . . ?
O4W Dy1 O1W 144.82(14) . . ?
O5W Dy1 O1W 73.18(14) . . ?
O5W Dy1 O4W 71.71(14) . . ?
O1 P1 N1 107.4(2) . . ?
O1 P1 N2 108.0(2) . . ?
O1 P1 N3 116.7(3) . . ?
N1 P1 N2 116.1(3) . . ?
N3 P1 N1 103.6(3) . . ?
N3 P1 N2 105.4(3) . . ?
O2 P2 N4 115.5(2) . . ?
O2 P2 N5 107.0(3) . . ?
O2 P2 N6 109.1(3) . . ?
N5 P2 N4 108.3(3) . . ?
N6 P2 N4 105.3(3) . . ?
N6 P2 N5 111.6(3) . . ?
P1 O1 Dy1 160.5(3) . . ?
P2 O2 Dy1 161.7(3) . . ?
C1 N1 P1 121.5(4) . . ?
C2 N1 P1 121.6(4) . . ?
C2 N1 C1 113.5(5) . . ?
C3 N2 P1 119.7(4) . . ?
C3 N2 C4 113.4(5) . . ?
C4 N2 P1 121.2(4) . . ?
C5 N3 P1 122.8(5) . . ?
C6 N3 P1 119.6(4) . . ?
C6 N3 C5 112.8(6) . . ?
C11 N4 P2 119.5(5) . . ?
C12 N4 P2 120.6(5) . . ?
C12 N4 C11 113.3(5) . . ?
C7 N5 P2 121.6(4) . . ?
C8 N5 P2 119.4(5) . . ?
C8 N5 C7 116.0(6) . . ?
C9 N6 P2 121.6(5) . . ?
C9 N6 C10 114.9(6) . . ?
C10 N6 P2 123.3(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Dy1 O1W H1WA 128(5) . . ?
Dy1 O1W H1WB 125(5) . . ?
H1WA O1W H1WB 106(6) . . ?
Dy1 O2W H2WA 129(6) . . ?
Dy1 O2W H2WB 119(6) . . ?
H2WA O2W H2WB 107(8) . . ?
Dy1 O3W H3WA 123(5) . . ?
Dy1 O3W H3WB 128(5) . . ?
H3WA O3W H3WB 108(7) . . ?
Dy1 O4W H4WA 126(5) . . ?
Dy1 O4W H4WB 118(6) . . ?
H4WA O4W H4WB 112(8) . . ?
Dy1 O5W H5WA 118(6) . . ?
Dy1 O5W H5WB 131(6) . . ?
H5WA O5W H5WB 105(8) . . ?
O3 P3 N7 108.9(3) . . ?
O3 P3 N8 110.5(3) . . ?
O3 P3 N9 115.2(3) . . ?
N7 P3 N8 110.5(3) . . ?
N7 P3 N9 109.2(3) . . ?
N8 P3 N9 102.5(3) . . ?
C19 N7 P3 123.0(5) . . ?
C20 N7 P3 120.9(4) . . ?
C20 N7 C19 113.7(6) . . ?
C21 N8 P3 119.5(4) . . ?
C21 N8 C22 112.3(5) . . ?
C22 N8 P3 126.0(4) . . ?
C23 N9 P3 117.7(4) . . ?
C23 N9 C24 113.6(5) . . ?
C24 N9 P3 117.6(5) . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 P4 N10 106.6(4) . . ?
O4 P4 N11 108.0(3) . . ?
O4 P4 N12 110.6(4) . . ?
O4 P4 N10A 117.8(4) . . ?
O4 P4 N11A 109.2(4) . . ?
O4 P4 N12A 110.6(4) . . ?
N10 P4 N11 110.9(5) . . ?
N10 P4 N12 111.4(5) . . ?
N11 P4 N12 109.3(5) . . ?
N11A P4 N10A 107.0(5) . . ?
N12A P4 N10A 105.8(6) . . ?
N12A P4 N11A 105.8(6) . . ?
C13 N10 P4 120.8(7) . . ?
C13 N10 C14 110.0(10) . . ?
C14 N10 P4 122.8(9) . . ?
C15 N11 P4 121.6(8) . . ?
C15 N11 C16 118.9(8) . . ?
C16 N11 P4 118.5(6) . . ?
C17 N12 P4 123.2(8) . . ?
C17 N12 C18 117.9(8) . . ?
C18 N12 P4 117.5(7) . . ?
N10 C13 H13A 109.5 . . ?
N10 C13 H13B 109.5 . . ?
N10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
N10A C13 H13D 109.5 . . ?
N10A C13 H13E 109.5 . . ?
N10A C13 H13F 109.5 . . ?
N10 C14 H14A 109.5 . . ?
N10 C14 H14B 109.5 . . ?
N10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 C16 H16A 109.5 . . ?
N11 C16 H16B 109.5 . . ?
N11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N11A C16 H16D 109.5 . . ?
N11A C16 H16E 109.5 . . ?
N11A C16 H16F 109.5 . . ?
N12 C17 H17A 109.5 . . ?
N12 C17 H17B 109.5 . . ?
N12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C18 H18A 109.5 . . ?
N12 C18 H18B 109.5 . . ?
N12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
N12A C18 H18D 109.5 . . ?
N12A C18 H18E 109.5 . . ?
N12A C18 H18F 109.5 . . ?
C13 N10A P4 110.6(7) . . ?
C14A N10A P4 124.5(9) . . ?
C14A N10A C13 123.9(10) . . ?
C16 N11A P4 112.0(6) . . ?
C15A N11A P4 124.5(9) . . ?
C15A N11A C16 121.5(10) . . ?
C18 N12A P4 117.5(7) . . ?
C17A N12A P4 126.7(9) . . ?
C17A N12A C18 114.9(10) . . ?
N10A C14A H14D 109.5 . . ?
N10A C14A H14E 109.5 . . ?
N10A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N11A C15A H15D 109.5 . . ?
N11A C15A H15E 109.5 . . ?
N11A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N12A C17A H17D 109.5 . . ?
N12A C17A H17E 109.5 . . ?
N12A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1835325'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
#mo_at_675_2_0m
_audit_creation_date             2018-03-08
_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         '3(I), C12 H46 N6 O7 P2 Y, 2(C6 H18 N3 O P)'
_chemical_formula_sum            'C24 H82 I3 N12 O9 P4 Y'
_chemical_formula_weight         1276.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.0960(8)
_cell_length_b                   19.1099(13)
_cell_length_c                   20.5439(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.091(2)
_cell_angle_gamma                90
_cell_volume                     5430.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      2.359
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1133 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.7542. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52651
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      295
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10497
_reflns_number_total             12236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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         0.574
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          
;
Disorder present in one HMPO (P4) with N and most Me split over 2 0.5 occupied
sites. C13, C16 and C18 modelled as fully occupied and common to both orientations.
All non-H modelled with anisotropic adps.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.999(5)
 0.001(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 O3W-H3WA = O4W-H4WA = O4W-H4WB = O1W-H1WA = O5W-H5WB = O5W-H5WA = O2W-H2WA
 0.85 with sigma of 0.02
 O1W-H1WB
 0.85 with sigma of 0.02
 O2W-H2WB
 0.85 with sigma of 0.02
 O3W-H3WB
 0.85 with sigma of 0.02
 H3WA-H3WB \\sim H2WB-H2WA \\sim H1WA-H1WB \\sim H5WB-H5WA \\sim H4WA-H4WB
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N10(0.5) N11(0.5) N12(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5)
 H13E(0.5) H13F(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) H16D(0.5) H16E(0.5) H16F(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) N10A(0.5) N11A(0.5) N12A(0.5) C14A(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
 C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5)
6.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C13(H13D,H13E,H13F),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16D,H16E,H16F), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C18(H18D,H18E,H18F),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.57011(2) 0.51331(2) 0.66847(2) 0.03983(9) Uani 1 1 d . U . . .
I2 I 0.04806(2) 0.29251(2) 0.37054(2) 0.04266(9) Uani 1 1 d . U . . .
I3 I 0.12736(2) 0.47320(2) 0.60895(2) 0.04118(9) Uani 1 1 d . U . . .
Y1 Y 0.37562(2) 0.33984(2) 0.51355(2) 0.01900(8) Uani 1 1 d . U . . .
P1 P 0.33456(7) 0.20453(6) 0.62997(6) 0.0246(2) Uani 1 1 d . U . . .
P2 P 0.42169(7) 0.45410(6) 0.38054(5) 0.0250(2) Uani 1 1 d . U . . .
O1 O 0.3656(2) 0.26497(17) 0.59348(15) 0.0300(7) Uani 1 1 d . U . . .
O2 O 0.3888(2) 0.41697(18) 0.43657(15) 0.0324(7) Uani 1 1 d . U . . .
N1 N 0.2933(3) 0.2353(2) 0.6932(2) 0.0339(8) Uani 1 1 d . U . . .
N2 N 0.2459(3) 0.1577(2) 0.5901(2) 0.0397(10) Uani 1 1 d . U . . .
N3 N 0.4255(3) 0.1503(2) 0.6480(3) 0.0438(11) Uani 1 1 d . U . . .
N4 N 0.3268(3) 0.4685(2) 0.3235(2) 0.0386(10) Uani 1 1 d . U . . .
N5 N 0.5008(2) 0.4126(2) 0.34620(19) 0.0320(8) Uani 1 1 d . U . . .
N6 N 0.4758(3) 0.5264(2) 0.4080(2) 0.0433(10) Uani 1 1 d . U . . .
C1 C 0.1482(4) 0.1888(4) 0.5755(3) 0.0564(16) Uani 1 1 d . U . . .
H1A H 0.149213 0.233357 0.597204 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.103535 0.158280 0.591316 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.128450 0.195014 0.528468 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.2599(5) 0.1011(4) 0.5451(4) 0.075(2) Uani 1 1 d . U . . .
H2A H 0.255268 0.119478 0.501112 0.113 Uiso 1 1 calc GR . . . .
H2B H 0.211045 0.066121 0.545004 0.113 Uiso 1 1 calc GR . . . .
H2C H 0.322583 0.080651 0.559638 0.113 Uiso 1 1 calc GR . . . .
C3 C 0.4187(5) 0.0891(4) 0.6888(4) 0.069(2) Uani 1 1 d . U . . .
H3A H 0.441983 0.100631 0.734603 0.104 Uiso 1 1 calc GR . . . .
H3B H 0.457063 0.051972 0.676003 0.104 Uiso 1 1 calc GR . . . .
H3C H 0.352456 0.074375 0.682876 0.104 Uiso 1 1 calc GR . . . .
C4 C 0.5240(3) 0.1744(3) 0.6522(3) 0.0490(14) Uani 1 1 d . U . . .
H4A H 0.524202 0.214816 0.624397 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.561779 0.137931 0.637603 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.551122 0.186534 0.697249 0.074 Uiso 1 1 calc GR . . . .
C5 C 0.2478(5) 0.1905(3) 0.7363(3) 0.0502(14) Uani 1 1 d . U . . .
H5A H 0.230325 0.146569 0.714589 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.190873 0.213042 0.745354 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.292374 0.182430 0.777228 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.3266(4) 0.3014(3) 0.7237(3) 0.0417(12) Uani 1 1 d . U . . .
H6A H 0.372206 0.292904 0.764073 0.063 Uiso 1 1 calc GR . . . .
H6B H 0.272516 0.327140 0.733505 0.063 Uiso 1 1 calc GR . . . .
H6C H 0.357094 0.328051 0.693883 0.063 Uiso 1 1 calc GR . . . .
C7 C 0.2424(4) 0.4224(5) 0.3142(4) 0.075(2) Uani 1 1 d . U . . .
H7A H 0.263201 0.374504 0.315551 0.112 Uiso 1 1 calc GR . . . .
H7B H 0.201749 0.431932 0.271982 0.112 Uiso 1 1 calc GR . . . .
H7C H 0.206753 0.430536 0.348865 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.3335(6) 0.5154(4) 0.2685(4) 0.076(2) Uani 1 1 d . U . . .
H8A H 0.385978 0.547551 0.281795 0.114 Uiso 1 1 calc GR . . . .
H8B H 0.274149 0.541045 0.256231 0.114 Uiso 1 1 calc GR . . . .
H8C H 0.344721 0.488519 0.231227 0.114 Uiso 1 1 calc GR . . . .
C9 C 0.4531(5) 0.5611(4) 0.4656(3) 0.0603(16) Uani 1 1 d . U . . .
H9A H 0.437024 0.609117 0.455054 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.508144 0.559039 0.501319 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.399195 0.538219 0.478783 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.5409(6) 0.5647(4) 0.3745(4) 0.075(2) Uani 1 1 d . U . . .
H10A H 0.542029 0.543252 0.332378 0.112 Uiso 1 1 calc GR . . . .
H10B H 0.604835 0.564098 0.401155 0.112 Uiso 1 1 calc GR . . . .
H10C H 0.519161 0.612227 0.367690 0.112 Uiso 1 1 calc GR . . . .
C11 C 0.5964(4) 0.3980(4) 0.3853(3) 0.0585(17) Uani 1 1 d . U . . .
H11A H 0.609547 0.429572 0.422293 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.644100 0.404243 0.358104 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.598605 0.350716 0.401144 0.088 Uiso 1 1 calc GR . . . .
C12 C 0.4685(5) 0.3608(4) 0.2937(3) 0.0539(15) Uani 1 1 d . U . . .
H12A H 0.456054 0.317011 0.313452 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.517980 0.354417 0.268019 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.410403 0.377005 0.265430 0.081 Uiso 1 1 calc GR . . . .
O1W O 0.35924(19) 0.43228(17) 0.58583(15) 0.0289(7) Uani 1 1 d D U . . .
H1WA H 0.404(2) 0.458(3) 0.608(2) 0.037(14) Uiso 1 1 d D . . . .
H1WB H 0.313(2) 0.445(2) 0.599(2) 0.025(12) Uiso 1 1 d D . . . .
O2W O 0.53143(19) 0.36967(19) 0.56862(17) 0.0343(8) Uani 1 1 d D U . . .
H2WA H 0.561(5) 0.390(4) 0.603(3) 0.10(3) Uiso 1 1 d D . . . .
H2WB H 0.575(3) 0.350(3) 0.555(3) 0.051(17) Uiso 1 1 d D . . . .
O3W O 0.48577(19) 0.26640(19) 0.47683(16) 0.0315(7) Uani 1 1 d D U . . .
H3WA H 0.472(3) 0.238(2) 0.4483(19) 0.027(13) Uiso 1 1 d D . . . .
H3WB H 0.542(2) 0.262(4) 0.493(3) 0.09(2) Uiso 1 1 d D . . . .
O4W O 0.2923(2) 0.2653(2) 0.43163(16) 0.0356(8) Uani 1 1 d D U . . .
H4WA H 0.2334(19) 0.263(3) 0.419(3) 0.057(18) Uiso 1 1 d D . . . .
H4WB H 0.314(3) 0.236(2) 0.411(3) 0.041(16) Uiso 1 1 d D . . . .
O5W O 0.21017(19) 0.3639(2) 0.50088(17) 0.0350(8) Uani 1 1 d D U . . .
H5WA H 0.167(3) 0.352(3) 0.4694(19) 0.040(15) Uiso 1 1 d D . . . .
H5WB H 0.179(3) 0.385(2) 0.5246(17) 0.012(10) Uiso 1 1 d D . . . .
P3 P 0.76228(6) 0.25321(6) 0.53693(5) 0.0250(2) Uani 1 1 d . U . . .
O3 O 0.66821(19) 0.28991(18) 0.53471(17) 0.0357(8) Uani 1 1 d . U . . .
N7 N 0.7851(3) 0.2008(2) 0.6009(2) 0.0334(9) Uani 1 1 d . U . . .
N8 N 0.7664(3) 0.2002(2) 0.47457(19) 0.0355(9) Uani 1 1 d . U . . .
N9 N 0.8476(3) 0.3118(2) 0.5410(2) 0.0373(9) Uani 1 1 d . U . . .
C19 C 0.7635(4) 0.2233(4) 0.6633(3) 0.0484(14) Uani 1 1 d . U . . .
H19A H 0.821777 0.238655 0.691912 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.736057 0.185095 0.683674 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.718063 0.261315 0.655815 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.8496(4) 0.1396(3) 0.6073(3) 0.0532(15) Uani 1 1 d . U . . .
H20A H 0.860577 0.126330 0.564303 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.820058 0.101344 0.626323 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.910106 0.151070 0.635503 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.9493(3) 0.2902(4) 0.5542(3) 0.0548(16) Uani 1 1 d . U . . .
H21A H 0.956487 0.248107 0.580239 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.988284 0.326557 0.578157 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.969831 0.281783 0.513001 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.8306(5) 0.3814(4) 0.5145(4) 0.071(2) Uani 1 1 d . U . . .
H22A H 0.846053 0.383239 0.471075 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.870470 0.414045 0.543084 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.763774 0.393456 0.511823 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.7856(4) 0.2297(4) 0.4123(3) 0.0522(15) Uani 1 1 d . U . . .
H23A H 0.727749 0.250938 0.388079 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.806014 0.193091 0.386141 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.835608 0.264375 0.422127 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.6972(4) 0.1421(4) 0.4640(3) 0.0525(15) Uani 1 1 d . U . . .
H24A H 0.678366 0.130457 0.505119 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.726771 0.102140 0.447736 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.641158 0.155685 0.432056 0.079 Uiso 1 1 calc GR . . . .
P4 P 0.40760(7) 0.12478(7) 0.33519(6) 0.0271(2) Uani 1 1 d . U . . .
O4 O 0.4113(2) 0.1931(2) 0.37058(18) 0.0389(8) Uani 1 1 d . U . . .
N10 N 0.2969(5) 0.0974(4) 0.3214(4) 0.0294(16) Uani 0.5 1 d . U P A 1
N11 N 0.4450(6) 0.1304(6) 0.2664(4) 0.044(2) Uani 0.5 1 d . U P A 1
N12 N 0.4751(6) 0.0728(4) 0.3854(4) 0.0374(17) Uani 0.5 1 d . U P A 1
C13 C 0.4565(5) 0.0602(6) 0.4511(4) 0.088(3) Uani 1 1 d . U . . .
H13A H 0.419288 0.098234 0.463655 0.132 Uiso 0.5 1 calc GR . P A 1
H13B H 0.516733 0.056762 0.481982 0.132 Uiso 0.5 1 calc GR . P A 1
H13C H 0.421060 0.017350 0.451210 0.132 Uiso 0.5 1 calc GR . P A 1
H13D H 0.478780 0.107629 0.457820 0.132 Uiso 0.5 1 calc GR . P A 2
H13E H 0.511024 0.029256 0.456005 0.132 Uiso 0.5 1 calc GR . P A 2
H13F H 0.417775 0.048553 0.483175 0.132 Uiso 0.5 1 calc GR . P A 2
C14 C 0.3413(10) -0.0101(7) 0.3488(8) 0.058(3) Uani 0.5 1 d . U P A 2
H14A H 0.301345 0.001273 0.306855 0.086 Uiso 0.5 1 calc GR . P A 2
H14B H 0.301592 -0.027429 0.378373 0.086 Uiso 0.5 1 calc GR . P A 2
H14C H 0.387307 -0.045300 0.342616 0.086 Uiso 0.5 1 calc GR . P A 2
C15 C 0.5606(9) 0.0464(8) 0.3068(8) 0.059(3) Uani 0.5 1 d . U P A 2
H15A H 0.535719 0.013017 0.334172 0.089 Uiso 0.5 1 calc GR . P A 2
H15B H 0.627622 0.055031 0.324705 0.089 Uiso 0.5 1 calc GR . P A 2
H15C H 0.553898 0.028329 0.262610 0.089 Uiso 0.5 1 calc GR . P A 2
C16 C 0.5384(5) 0.1696(4) 0.2655(4) 0.068(2) Uani 1 1 d . U . . .
H16D H 0.484305 0.198813 0.247471 0.102 Uiso 0.5 1 calc GR . P A 2
H16E H 0.564846 0.149648 0.229986 0.102 Uiso 0.5 1 calc GR . P A 2
H16F H 0.586939 0.197106 0.293341 0.102 Uiso 0.5 1 calc GR . P A 2
H16A H 0.539443 0.211989 0.290689 0.102 Uiso 0.5 1 calc GR . P A 1
H16B H 0.542416 0.180734 0.220557 0.102 Uiso 0.5 1 calc GR . P A 1
H16C H 0.592355 0.140797 0.284701 0.102 Uiso 0.5 1 calc GR . P A 1
C17 C 0.3213(9) 0.0980(7) 0.2038(5) 0.046(3) Uani 0.5 1 d . U P A 2
H17A H 0.387149 0.089235 0.200282 0.069 Uiso 0.5 1 calc GR . P A 2
H17B H 0.293105 0.131018 0.170470 0.069 Uiso 0.5 1 calc GR . P A 2
H17C H 0.285420 0.054989 0.197646 0.069 Uiso 0.5 1 calc GR . P A 2
C18 C 0.2204(4) 0.1452(4) 0.2871(3) 0.0524(14) Uani 1 1 d . U . . .
H18A H 0.244780 0.192209 0.289200 0.079 Uiso 0.5 1 calc GR . P A 1
H18B H 0.165495 0.142982 0.308337 0.079 Uiso 0.5 1 calc GR . P A 1
H18C H 0.201445 0.131277 0.241539 0.079 Uiso 0.5 1 calc GR . P A 1
H18D H 0.224405 0.140051 0.334023 0.079 Uiso 0.5 1 calc GR . P A 2
H18E H 0.171334 0.114543 0.263907 0.079 Uiso 0.5 1 calc GR . P A 2
H18F H 0.204352 0.192735 0.274464 0.079 Uiso 0.5 1 calc GR . P A 2
N10A N 0.3185(6) 0.1263(5) 0.2693(4) 0.0395(19) Uani 0.5 1 d . U P A 2
N11A N 0.5059(6) 0.1125(5) 0.3054(5) 0.043(2) Uani 0.5 1 d . U P A 2
N12A N 0.3922(6) 0.0522(5) 0.3771(5) 0.045(2) Uani 0.5 1 d . U P A 2
C14A C 0.5257(12) 0.0127(8) 0.3655(11) 0.085(5) Uani 0.5 1 d . U P A 1
H14D H 0.500256 -0.029309 0.381175 0.128 Uiso 0.5 1 calc GR . P A 1
H14E H 0.593340 0.016432 0.384275 0.128 Uiso 0.5 1 calc GR . P A 1
H14F H 0.516904 0.011341 0.318046 0.128 Uiso 0.5 1 calc GR . P A 1
C15A C 0.3998(8) 0.0967(7) 0.2053(5) 0.041(2) Uani 0.5 1 d . U P A 1
H15D H 0.441700 0.060747 0.194382 0.062 Uiso 0.5 1 calc GR . P A 1
H15E H 0.388116 0.130658 0.170215 0.062 Uiso 0.5 1 calc GR . P A 1
H15F H 0.339546 0.076253 0.210627 0.062 Uiso 0.5 1 calc GR . P A 1
C17A C 0.2727(9) 0.0256(6) 0.3296(8) 0.056(3) Uani 0.5 1 d . U P A 1
H17D H 0.330792 -0.000946 0.343746 0.084 Uiso 0.5 1 calc GR . P A 1
H17E H 0.238369 0.007457 0.288082 0.084 Uiso 0.5 1 calc GR . P A 1
H17F H 0.232641 0.022184 0.362296 0.084 Uiso 0.5 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.203(3) . ?
Y1 O2 2.196(3) . ?
Y1 O1W 2.348(3) . ?
Y1 O2W 2.339(3) . ?
Y1 O3W 2.324(3) . ?
Y1 O4W 2.341(3) . ?
Y1 O5W 2.342(3) . ?
P1 O1 1.488(3) . ?
P1 N1 1.632(4) . ?
P1 N2 1.625(4) . ?
P1 N3 1.634(4) . ?
P2 O2 1.499(3) . ?
P2 N4 1.623(4) . ?
P2 N5 1.634(4) . ?
P2 N6 1.625(5) . ?
N1 C5 1.466(7) . ?
N1 C6 1.447(6) . ?
N2 C1 1.477(7) . ?
N2 C2 1.459(8) . ?
N3 C3 1.453(7) . ?
N3 C4 1.450(6) . ?
N4 C7 1.463(8) . ?
N4 C8 1.461(8) . ?
N5 C11 1.457(6) . ?
N5 C12 1.471(7) . ?
N6 C9 1.446(8) . ?
N6 C10 1.448(8) . ?
P3 O3 1.493(3) . ?
P3 N7 1.634(4) . ?
P3 N8 1.643(4) . ?
P3 N9 1.634(4) . ?
N7 C19 1.439(7) . ?
N7 C20 1.472(7) . ?
N8 C23 1.469(7) . ?
N8 C24 1.466(7) . ?
N9 C21 1.467(6) . ?
N9 C22 1.440(8) . ?
P4 O4 1.491(4) . ?
P4 N10 1.618(6) . ?
P4 N11 1.604(8) . ?
P4 N12 1.606(8) . ?
P4 N10A 1.661(8) . ?
P4 N11A 1.636(8) . ?
P4 N12A 1.668(10) . ?
N10 C18 1.483(10) . ?
N10 C17A 1.432(14) . ?
N11 C16 1.518(10) . ?
N11 C15A 1.446(12) . ?
N12 C13 1.444(12) . ?
N12 C14A 1.450(16) . ?
C13 N12A 1.619(12) . ?
C14 N12A 1.453(16) . ?
C15 N11A 1.477(16) . ?
C16 N11A 1.488(11) . ?
C17 N10A 1.457(13) . ?
C18 N10A 1.539(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O1W 89.37(12) . . ?
O1 Y1 O2W 89.22(12) . . ?
O1 Y1 O3W 89.55(12) . . ?
O1 Y1 O4W 92.60(13) . . ?
O1 Y1 O5W 90.31(12) . . ?
O2 Y1 O1 177.90(13) . . ?
O2 Y1 O1W 89.01(12) . . ?
O2 Y1 O2W 89.02(12) . . ?
O2 Y1 O3W 90.98(13) . . ?
O2 Y1 O4W 89.49(13) . . ?
O2 Y1 O5W 90.50(12) . . ?
O2W Y1 O1W 73.03(10) . . ?
O2W Y1 O4W 142.22(11) . . ?
O2W Y1 O5W 145.90(12) . . ?
O3W Y1 O1W 144.38(10) . . ?
O3W Y1 O2W 71.36(11) . . ?
O3W Y1 O4W 70.93(11) . . ?
O3W Y1 O5W 142.74(11) . . ?
O4W Y1 O1W 144.68(10) . . ?
O4W Y1 O5W 71.85(11) . . ?
O5W Y1 O1W 72.87(11) . . ?
O1 P1 N1 107.8(2) . . ?
O1 P1 N2 116.5(2) . . ?
O1 P1 N3 108.2(2) . . ?
N1 P1 N3 115.6(2) . . ?
N2 P1 N1 104.1(2) . . ?
N2 P1 N3 104.9(3) . . ?
O2 P2 N4 107.5(2) . . ?
O2 P2 N5 116.0(2) . . ?
O2 P2 N6 109.3(2) . . ?
N4 P2 N5 107.8(2) . . ?
N4 P2 N6 111.9(2) . . ?
N6 P2 N5 104.4(2) . . ?
P1 O1 Y1 161.3(2) . . ?
P2 O2 Y1 162.2(2) . . ?
C5 N1 P1 122.3(4) . . ?
C6 N1 P1 121.6(3) . . ?
C6 N1 C5 113.1(4) . . ?
C1 N2 P1 118.5(4) . . ?
C2 N2 P1 122.9(4) . . ?
C2 N2 C1 113.8(5) . . ?
C3 N3 P1 120.3(4) . . ?
C4 N3 P1 120.8(4) . . ?
C4 N3 C3 113.0(5) . . ?
C7 N4 P2 122.0(4) . . ?
C8 N4 P2 119.7(4) . . ?
C8 N4 C7 116.1(5) . . ?
C11 N5 P2 119.4(4) . . ?
C11 N5 C12 113.4(5) . . ?
C12 N5 P2 120.2(3) . . ?
C9 N6 P2 120.7(4) . . ?
C9 N6 C10 114.7(5) . . ?
C10 N6 P2 124.3(4) . . ?
O3 P3 N7 110.4(2) . . ?
O3 P3 N8 115.47(19) . . ?
O3 P3 N9 108.7(2) . . ?
N7 P3 N8 102.6(2) . . ?
N9 P3 N7 110.4(2) . . ?
N9 P3 N8 109.1(2) . . ?
C19 N7 P3 119.3(4) . . ?
C19 N7 C20 113.0(4) . . ?
C20 N7 P3 125.6(4) . . ?
C23 N8 P3 118.8(4) . . ?
C24 N8 P3 117.4(4) . . ?
C24 N8 C23 112.9(4) . . ?
C21 N9 P3 120.0(4) . . ?
C22 N9 P3 123.1(4) . . ?
C22 N9 C21 114.6(5) . . ?
O4 P4 N10 108.1(3) . . ?
O4 P4 N11 112.6(4) . . ?
O4 P4 N12 105.6(3) . . ?
O4 P4 N10A 109.4(3) . . ?
O4 P4 N11A 110.8(4) . . ?
O4 P4 N12A 118.2(4) . . ?
N11 P4 N10 109.7(4) . . ?
N11 P4 N12 110.6(5) . . ?
N12 P4 N10 110.2(4) . . ?
N10A P4 N12A 106.4(4) . . ?
N11A P4 N10A 105.0(5) . . ?
N11A P4 N12A 106.1(5) . . ?
C18 N10 P4 118.2(5) . . ?
C17A N10 P4 122.2(7) . . ?
C17A N10 C18 118.5(7) . . ?
C16 N11 P4 118.5(6) . . ?
C15A N11 P4 124.8(7) . . ?
C15A N11 C16 116.6(7) . . ?
C13 N12 P4 120.7(6) . . ?
C13 N12 C14A 108.6(11) . . ?
C14A N12 P4 124.9(10) . . ?
C17 N10A P4 126.5(7) . . ?
C17 N10A C18 119.5(7) . . ?
C18 N10A P4 112.5(6) . . ?
C15 N11A P4 126.2(8) . . ?
C15 N11A C16 115.0(8) . . ?
C16 N11A P4 118.3(7) . . ?
C13 N12A P4 107.5(7) . . ?
C14 N12A P4 125.3(8) . . ?
C14 N12A C13 126.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.999(5)
2 0.001(5)

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1835324'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: Some of the NMe2 groups are modelled as disordered over two partially occupied orientations and isotropic adps were retained in some cases.
;
_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: C1 is common to two disorder components and is a little larger as it is probably encomapssing two very closely positioned sites.
;
# Added during the CSD deposition process: Friday 06 April 2018 02:56 PM
# end Validation Reply Form

#mo_at_457_slow_0m
_audit_creation_date             2018-01-15
_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         
'(C12 H46 N6 O7 P2 Y), 3(Cl), (C6 H18 N3 O P), (H2 O)'
_chemical_formula_sum            'C18 H66 Cl3 N9 O9 P3 Y'
_chemical_formula_weight         840.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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/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                   11.4154(7)
_cell_length_b                   38.613(3)
_cell_length_c                   19.9862(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.936(3)
_cell_angle_gamma                90
_cell_volume                     8619.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0603 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.9083. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      298
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13854
_reflns_number_total             19662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         19662
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.022
_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)+(0.0509P)²+6.4546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          
;
Disorder present in HMPO containing P1 with N1 and N3 plus most Me groupssplit over 
two partially occupied sites with occupancy 0.60:0.40. C1 is common to both and is
fully occupied and refined with anisotropic adps. All partially occupied sites are
refined with isotropic adps. In addition C15/C15a and C18/C18a are split over two sites 60:40 a
and refined with isotropic adps.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O10-H10E = O10-H10D = O11-H11D = O11-H11E = O12-H12E = O12-H12D = O13-H13A =
 O13-H13B = O14-H14A
 0.85 with sigma of 0.02
 O2S-H2SA = O2S-H2SB
 0.85 with sigma of 0.02
 O1S-H1SA = O1S-H1SB
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B = O7-H7B = O7-H7A = O8-H8A = O8-H8B = O9-H9B = O9-H9A
 0.85 with sigma of 0.02
 O14-H14B
 0.85 with sigma of 0.02
 N1-C1
 1.469 with sigma of 0.005
 O5-H5B = O5-H5A
 0.85 with sigma of 0.02
 N2-C5A
 1.469 with sigma of 0.02
 N18-C35 = N18-C36 = N17-C33 = N17-C34 = N16-C32 = N16-C31 = N14-C29 = N14-C30
 = N13-C25 = N13-C26 = N15-C27 = N15-C28 = N4-C8 = N4-C7 = N5-C11 = N5-C12 = N6-
 C9 = N6-C10 = N2-C6 = N2-C5 = N1-C1 = N1-C2 = N1A-C2A = N3-C3 = N3-C4 = N3A-
 C3A = N3A-C4A = N9-C16 = N9-C15A = N9-C15 = N7-C18A = N7-C17 = N7-C18 = N10-
 C23 = N10-C24 = N11-C19 = N11-C20 = N12-C21 = N12-C22 = N1A-C1 = N1-C1
 1.469 with sigma of 0.01
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
3. Others
 Fixed Sof: N1A(0.6) N3(0.4) H1BD(0.6) H1BE(0.6) H1BF(0.6) H1AA(0.4) H1AB(0.4)
 H1AC(0.4) C2A(0.6) H2AA(0.6) H2AB(0.6) H2AC(0.6) C3(0.4) H3A(0.4) H3B(0.4)
 H3C(0.4) C4(0.4) H4A(0.4) H4B(0.4) H4C(0.4) C5(0.6) H5C(0.6) H5D(0.6) H5E(0.6)
 C15(0.6) H15A(0.6) H15B(0.6) H15C(0.6) C18(0.6) H18A(0.6) H18B(0.6) H18C(0.6)
 C3A(0.6) H3AA(0.6) H3AB(0.6) H3AC(0.6) C4A(0.6) H4AA(0.6) H4AB(0.6) H4AC(0.6)
 N3A(0.6) N1(0.4) C2(0.4) H2A(0.4) H2B(0.4) H2C(0.4) C18A(0.4) H18D(0.4)
 H18E(0.4) H18F(0.4) C15A(0.4) H15D(0.4) H15E(0.4) H15F(0.4) C5A(0.4) H5AA(0.4)
 H5AB(0.4) H5AC(0.4)
4.a Me refined with riding coordinates:
 C1(H1BD,H1BE,H1BF), C1(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C5(H5C,H5D,H5E), C6(H6C,H6D,H6E), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C3A(H3AA,H3AB,H3AC), C2(H2A,H2B,H2C),
  C18A(H18D,H18E,H18F), C15A(H15D,H15E,H15F)
4.b Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C9(H9C,H9D,H9E), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13C,H13D,H13E), C14(H14C,H14D,H14E), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C4A(H4AA,H4AB,H4AC), C8(H8C,H8D,H8E), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 1.00757(2) 0.47310(2) 0.75674(2) 0.03373(7) Uani 1 1 d . . . . .
P1 P 1.19089(8) 0.45584(3) 0.92691(4) 0.0522(2) Uani 1 1 d . . . . .
P2 P 0.81191(7) 0.47747(2) 0.58508(4) 0.0480(2) Uani 1 1 d . . . . .
O1 O 1.1241(2) 0.46755(6) 0.85913(11) 0.0568(6) Uani 1 1 d . . . . .
O2 O 0.8990(2) 0.47739(6) 0.65184(11) 0.0530(6) Uani 1 1 d . . . . .
O5 O 0.8448(2) 0.49111(7) 0.80087(15) 0.0625(7) Uani 1 1 d D . . . .
O6 O 1.0178(2) 0.53333(6) 0.76737(14) 0.0557(6) Uani 1 1 d D . . . .
O7 O 1.1711(2) 0.49252(6) 0.71441(14) 0.0549(6) Uani 1 1 d D . . . .
O8 O 1.0981(2) 0.42482(6) 0.71771(13) 0.0526(6) Uani 1 1 d D . . . .
O9 O 0.9030(2) 0.42372(6) 0.77852(14) 0.0570(6) Uani 1 1 d D . . . .
N1A N 1.2832(5) 0.42531(16) 0.9196(3) 0.0647(14) Uiso 0.6 1 d D . P A 2
N2 N 1.2364(4) 0.48821(9) 0.97387(17) 0.0861(11) Uani 1 1 d D . . . .
N3 N 1.1367(10) 0.4269(3) 0.9626(6) 0.089(4) Uiso 0.4 1 d D . P A 1
N4 N 0.8797(3) 0.46562(9) 0.52530(15) 0.0675(9) Uani 1 1 d D . . . .
N5 N 0.7580(3) 0.51619(9) 0.56976(16) 0.0661(8) Uani 1 1 d D . . . .
N6 N 0.6995(3) 0.45208(10) 0.58343(18) 0.0809(10) Uani 1 1 d D . . . .
C1 C 1.3408(5) 0.4234(2) 0.8595(3) 0.155(3) Uani 1 1 d D . . . .
H1BD H 1.305654 0.440415 0.826281 0.232 Uiso 0.6 1 calc R . P A 2
H1BE H 1.424999 0.427871 0.873806 0.232 Uiso 0.6 1 calc R . P A 2
H1BF H 1.328980 0.400748 0.839497 0.232 Uiso 0.6 1 calc R . P A 2
H1AA H 1.266366 0.413290 0.836743 0.232 Uiso 0.4 1 calc R . P A 1
H1AB H 1.368597 0.439137 0.828936 0.232 Uiso 0.4 1 calc R . P A 1
H1AC H 1.399121 0.405477 0.872946 0.232 Uiso 0.4 1 calc R . P A 1
C2A C 1.3329(10) 0.4001(3) 0.9717(5) 0.130(4) Uiso 0.6 1 d D . P A 2
H2AA H 1.293483 0.402121 1.009540 0.194 Uiso 0.6 1 calc R . P A 2
H2AB H 1.321004 0.377187 0.952829 0.194 Uiso 0.6 1 calc R . P A 2
H2AC H 1.417023 0.404310 0.987138 0.194 Uiso 0.6 1 calc R . P A 2
C3 C 1.212(2) 0.3959(5) 0.9854(14) 0.240(12) Uiso 0.4 1 d D . P A 1
H3A H 1.290153 0.399359 0.976417 0.360 Uiso 0.4 1 calc R . P A 1
H3B H 1.217213 0.392549 1.033513 0.360 Uiso 0.4 1 calc R . P A 1
H3C H 1.175571 0.375931 0.960917 0.360 Uiso 0.4 1 calc R . P A 1
C4 C 1.0103(11) 0.4310(4) 0.9681(8) 0.118(5) Uiso 0.4 1 d D . P A 1
H4A H 0.981344 0.453137 0.949983 0.177 Uiso 0.4 1 calc R . P A 1
H4B H 0.962953 0.412975 0.942701 0.177 Uiso 0.4 1 calc R . P A 1
H4C H 1.004595 0.429593 1.015297 0.177 Uiso 0.4 1 calc R . P A 1
C5 C 1.2703(11) 0.4839(3) 1.0484(4) 0.136(4) Uiso 0.6 1 d D . P B 1
H5C H 1.256042 0.460378 1.060209 0.205 Uiso 0.6 1 calc R . P B 1
H5D H 1.353628 0.489263 1.063718 0.205 Uiso 0.6 1 calc R . P B 1
H5E H 1.223248 0.499203 1.070119 0.205 Uiso 0.6 1 calc R . P B 1
C6 C 1.2522(5) 0.52236(12) 0.9471(3) 0.1035(17) Uani 1 1 d D . . . .
H6C H 1.227303 0.522079 0.898142 0.155 Uiso 1 1 calc R . . . .
H6D H 1.204646 0.538784 0.965825 0.155 Uiso 1 1 calc R . . . .
H6E H 1.335027 0.528844 0.959425 0.155 Uiso 1 1 calc R . . . .
C7 C 0.9651(5) 0.43687(15) 0.5368(2) 0.112(2) Uani 1 1 d D . . . .
H7C H 0.975310 0.429087 0.583305 0.169 Uiso 1 1 calc GR . . . .
H7D H 1.040737 0.444503 0.528354 0.169 Uiso 1 1 calc GR . . . .
H7E H 0.935280 0.418162 0.506420 0.169 Uiso 1 1 calc GR . . . .
C9 C 0.6757(6) 0.42120(15) 0.5413(4) 0.149(3) Uani 1 1 d D . . . .
H9C H 0.709051 0.423962 0.501239 0.224 Uiso 1 1 calc GR . . . .
H9D H 0.590816 0.417731 0.527796 0.224 Uiso 1 1 calc GR . . . .
H9E H 0.711572 0.401491 0.566850 0.224 Uiso 1 1 calc GR . . . .
C10 C 0.6367(5) 0.4542(2) 0.6396(3) 0.153(3) Uani 1 1 d D . . . .
H10A H 0.655996 0.434240 0.668585 0.230 Uiso 1 1 calc GR . . . .
H10B H 0.551980 0.454823 0.621765 0.230 Uiso 1 1 calc GR . . . .
H10C H 0.660839 0.474776 0.665704 0.230 Uiso 1 1 calc GR . . . .
C11 C 0.6417(4) 0.52388(16) 0.5258(3) 0.111(2) Uani 1 1 d D . . . .
H11A H 0.601350 0.502607 0.510540 0.167 Uiso 1 1 calc GR . . . .
H11B H 0.653273 0.537053 0.486980 0.167 Uiso 1 1 calc GR . . . .
H11C H 0.594085 0.537017 0.551111 0.167 Uiso 1 1 calc GR . . . .
C12 C 0.8255(5) 0.54676(11) 0.5972(3) 0.0931(15) Uani 1 1 d D . . . .
H12A H 0.783254 0.558840 0.626937 0.140 Uiso 1 1 calc GR . . . .
H12B H 0.834832 0.561715 0.560291 0.140 Uiso 1 1 calc GR . . . .
H12C H 0.902886 0.539911 0.622475 0.140 Uiso 1 1 calc GR . . . .
Y2 Y 0.49226(2) 0.28919(2) 0.73099(2) 0.03618(8) Uani 1 1 d . . . . .
P3 P 0.69297(8) 0.28961(2) 0.90114(4) 0.0472(2) Uani 1 1 d . . . . .
P4 P 0.30342(7) 0.30294(2) 0.55928(4) 0.04367(19) Uani 1 1 d . . . . .
O3 O 0.6128(2) 0.28604(6) 0.83229(12) 0.0576(6) Uani 1 1 d . . . . .
O4 O 0.3664(2) 0.29408(6) 0.63018(11) 0.0536(6) Uani 1 1 d . . . . .
O10 O 0.4830(2) 0.22918(6) 0.72211(15) 0.0607(6) Uani 1 1 d D . . . .
O11 O 0.3329(2) 0.27012(7) 0.77722(14) 0.0583(6) Uani 1 1 d D . . . .
O12 O 0.4043(2) 0.33738(6) 0.77167(14) 0.0570(6) Uani 1 1 d D . . . .
O13 O 0.5879(2) 0.33867(6) 0.70071(14) 0.0562(6) Uani 1 1 d D . . . .
O14 O 0.6489(3) 0.27119(7) 0.68099(16) 0.0650(7) Uani 1 1 d D . . . .
N7 N 0.8215(4) 0.30457(14) 0.8939(2) 0.1182(18) Uani 1 1 d D . . . .
N8 N 0.7115(4) 0.25267(9) 0.93742(18) 0.0891(12) Uani 1 1 d . . . . .
N9 N 0.6426(4) 0.31569(13) 0.9503(2) 0.1063(15) Uani 1 1 d D . . . .
N10 N 0.3702(3) 0.33121(8) 0.51943(15) 0.0612(8) Uani 1 1 d D . . . .
N11 N 0.2920(3) 0.26862(8) 0.51165(14) 0.0626(8) Uani 1 1 d D . . . .
N12 N 0.1730(3) 0.31843(10) 0.56266(16) 0.0734(10) Uani 1 1 d D . . . .
C13 C 0.7154(6) 0.22098(12) 0.8997(3) 0.118(2) Uani 1 1 d . . . . .
H13C H 0.693364 0.201884 0.925260 0.177 Uiso 1 1 calc GR . . . .
H13D H 0.794988 0.217444 0.892278 0.177 Uiso 1 1 calc GR . . . .
H13E H 0.660403 0.222529 0.856388 0.177 Uiso 1 1 calc GR . . . .
C14 C 0.7425(8) 0.24941(19) 1.0129(3) 0.189(4) Uani 1 1 d . . . . .
H14C H 0.827954 0.248339 1.027831 0.283 Uiso 1 1 calc GR . . . .
H14D H 0.707356 0.228670 1.026496 0.283 Uiso 1 1 calc GR . . . .
H14E H 0.712308 0.269117 1.033265 0.283 Uiso 1 1 calc GR . . . .
C15 C 0.5275(8) 0.3037(3) 0.9664(6) 0.125(4) Uiso 0.6 1 d D . P C 1
H15A H 0.499903 0.283594 0.939655 0.187 Uiso 0.6 1 calc R . P C 1
H15B H 0.539567 0.298123 1.014149 0.187 Uiso 0.6 1 calc R . P C 1
H15C H 0.468886 0.321831 0.955856 0.187 Uiso 0.6 1 calc R . P C 1
C16 C 0.7142(10) 0.34619(19) 0.9812(5) 0.252(6) Uani 1 1 d D . . . .
H16A H 0.797580 0.341913 0.982960 0.378 Uiso 1 1 calc R . . . .
H16B H 0.689415 0.366364 0.953832 0.378 Uiso 1 1 calc R . . . .
H16C H 0.701517 0.349929 1.026666 0.378 Uiso 1 1 calc R . . . .
C17 C 0.9356(6) 0.2902(3) 0.9333(5) 0.227(5) Uani 1 1 d D . . . .
H17A H 0.969727 0.306071 0.968998 0.340 Uiso 1 1 calc GR . . . .
H17B H 0.990331 0.286858 0.903298 0.340 Uiso 1 1 calc GR . . . .
H17C H 0.920490 0.268417 0.953013 0.340 Uiso 1 1 calc GR . . . .
C18 C 0.8491(7) 0.3218(2) 0.8356(4) 0.085(2) Uiso 0.6 1 d D . P D 1
H18A H 0.777320 0.331557 0.808571 0.128 Uiso 0.6 1 calc R . P D 1
H18B H 0.905935 0.339990 0.850624 0.128 Uiso 0.6 1 calc R . P D 1
H18C H 0.882670 0.305517 0.808537 0.128 Uiso 0.6 1 calc R . P D 1
C19 C 0.2709(6) 0.26848(13) 0.4369(2) 0.121(2) Uani 1 1 d D . . . .
H19A H 0.331329 0.254826 0.422367 0.182 Uiso 1 1 calc GR . . . .
H19B H 0.273879 0.291779 0.420577 0.182 Uiso 1 1 calc GR . . . .
H19C H 0.193450 0.258739 0.418681 0.182 Uiso 1 1 calc GR . . . .
C20 C 0.2740(5) 0.23510(11) 0.5413(2) 0.0977(16) Uani 1 1 d D . . . .
H20A H 0.190921 0.228865 0.528940 0.147 Uiso 1 1 calc GR . . . .
H20B H 0.297892 0.236414 0.590222 0.147 Uiso 1 1 calc GR . . . .
H20C H 0.321291 0.217921 0.524393 0.147 Uiso 1 1 calc GR . . . .
C21 C 0.0804(5) 0.3239(2) 0.5006(3) 0.165(3) Uani 1 1 d D . . . .
H21A H 0.097608 0.309756 0.464307 0.248 Uiso 1 1 calc GR . . . .
H21B H 0.079476 0.347810 0.487556 0.248 Uiso 1 1 calc GR . . . .
H21C H 0.003677 0.317609 0.509488 0.248 Uiso 1 1 calc GR . . . .
C22 C 0.1444(4) 0.33381(15) 0.6243(2) 0.1009(17) Uani 1 1 d D . . . .
H22A H 0.139431 0.358519 0.619207 0.151 Uiso 1 1 calc GR . . . .
H22B H 0.205999 0.328040 0.663141 0.151 Uiso 1 1 calc GR . . . .
H22C H 0.069038 0.324951 0.630866 0.151 Uiso 1 1 calc GR . . . .
C23 C 0.3556(6) 0.36816(11) 0.5309(3) 0.1103(19) Uani 1 1 d D . . . .
H23A H 0.410924 0.375202 0.571579 0.165 Uiso 1 1 calc GR . . . .
H23B H 0.275228 0.372571 0.536143 0.165 Uiso 1 1 calc GR . . . .
H23C H 0.371043 0.380996 0.492500 0.165 Uiso 1 1 calc GR . . . .
C24 C 0.4867(4) 0.32288(17) 0.5048(3) 0.118(2) Uani 1 1 d D . . . .
H24A H 0.493571 0.298252 0.500300 0.177 Uiso 1 1 calc GR . . . .
H24B H 0.548627 0.330987 0.541534 0.177 Uiso 1 1 calc GR . . . .
H24C H 0.494793 0.333912 0.462956 0.177 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.30483(9) 0.43976(3) 0.64476(5) 0.0683(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79170(11) 0.56748(3) 0.79287(7) 0.0907(4) Uani 1 1 d . . . . .
Cl3 Cl 0.69463(9) 0.43451(3) 0.85097(6) 0.0753(3) Uani 1 1 d . . . . .
Cl4 Cl 0.80238(9) 0.32810(3) 0.63256(6) 0.0785(3) Uani 1 1 d . . . . .
Cl5 Cl 1.30467(13) 0.69467(3) 0.81517(10) 0.1250(6) Uani 1 1 d . . . . .
Cl6 Cl 1.19278(9) 0.32242(3) 0.84232(6) 0.0743(3) Uani 1 1 d . . . . .
P5 P 1.32720(8) 0.57549(2) 0.73999(5) 0.0532(2) Uani 1 1 d . . . . .
O15 O 1.2042(2) 0.56117(6) 0.72068(13) 0.0566(6) Uani 1 1 d . . . . .
N13 N 1.4377(3) 0.54881(10) 0.73817(18) 0.0753(9) Uani 1 1 d D . . . .
N14 N 1.3422(3) 0.60524(9) 0.68444(19) 0.0810(11) Uani 1 1 d D . . . .
N15 N 1.3510(3) 0.58875(9) 0.81867(17) 0.0713(9) Uani 1 1 d D . . . .
C25 C 1.4766(5) 0.53948(18) 0.6758(3) 0.127(2) Uani 1 1 d D . . . .
H25A H 1.447298 0.556261 0.640940 0.190 Uiso 1 1 calc GR . . . .
H25B H 1.445765 0.517025 0.660892 0.190 Uiso 1 1 calc GR . . . .
H25C H 1.562514 0.538990 0.684445 0.190 Uiso 1 1 calc GR . . . .
C26 C 1.4760(5) 0.52311(14) 0.7917(3) 0.1085(18) Uani 1 1 d D . . . .
H26A H 1.451987 0.500469 0.774290 0.163 Uiso 1 1 calc GR . . . .
H26B H 1.439703 0.528104 0.829890 0.163 Uiso 1 1 calc GR . . . .
H26C H 1.561574 0.523852 0.806247 0.163 Uiso 1 1 calc GR . . . .
C27 C 1.4679(5) 0.60222(17) 0.8545(3) 0.123(2) Uani 1 1 d D . . . .
H27A H 1.530003 0.592718 0.834118 0.184 Uiso 1 1 calc GR . . . .
H27B H 1.481667 0.595712 0.901821 0.184 Uiso 1 1 calc GR . . . .
H27C H 1.468348 0.627009 0.850842 0.184 Uiso 1 1 calc GR . . . .
C28 C 1.2526(4) 0.60175(11) 0.8480(2) 0.0850(13) Uani 1 1 d D . . . .
H28A H 1.178567 0.591987 0.823774 0.127 Uiso 1 1 calc GR . . . .
H28B H 1.249117 0.626532 0.844104 0.127 Uiso 1 1 calc GR . . . .
H28C H 1.265433 0.595302 0.895315 0.127 Uiso 1 1 calc GR . . . .
C29 C 1.4547(5) 0.62461(19) 0.6911(4) 0.161(3) Uani 1 1 d D . . . .
H29A H 1.519816 0.610765 0.715119 0.241 Uiso 1 1 calc GR . . . .
H29B H 1.449780 0.645629 0.715994 0.241 Uiso 1 1 calc GR . . . .
H29C H 1.468106 0.630115 0.646401 0.241 Uiso 1 1 calc GR . . . .
C30 C 1.2410(4) 0.62275(12) 0.6437(3) 0.0968(16) Uani 1 1 d D . . . .
H30A H 1.229022 0.644456 0.664723 0.145 Uiso 1 1 calc GR . . . .
H30B H 1.170841 0.608633 0.640376 0.145 Uiso 1 1 calc GR . . . .
H30C H 1.255615 0.626869 0.598748 0.145 Uiso 1 1 calc GR . . . .
P6 P 0.84245(8) 0.68927(2) 0.76702(5) 0.0555(2) Uani 1 1 d . . . . .
O16 O 0.7194(2) 0.70383(6) 0.74660(17) 0.0763(8) Uani 1 1 d . . . . .
N16 N 0.8585(3) 0.67147(10) 0.84247(18) 0.0785(10) Uani 1 1 d D . . . .
N17 N 0.8618(3) 0.66262(8) 0.70651(17) 0.0663(8) Uani 1 1 d D . . . .
N18 N 0.9544(3) 0.71607(9) 0.77497(19) 0.0774(10) Uani 1 1 d D . . . .
C31 C 0.7554(5) 0.65720(12) 0.8649(3) 0.1001(17) Uani 1 1 d D . . . .
H31A H 0.748444 0.632976 0.854000 0.150 Uiso 1 1 calc GR . . . .
H31B H 0.684246 0.669012 0.842126 0.150 Uiso 1 1 calc GR . . . .
H31C H 0.765224 0.660180 0.913446 0.150 Uiso 1 1 calc GR . . . .
C32 C 0.9720(5) 0.65538(18) 0.8755(3) 0.137(3) Uani 1 1 d D . . . .
H32A H 1.037239 0.667643 0.862753 0.205 Uiso 1 1 calc GR . . . .
H32B H 0.972982 0.631679 0.861106 0.205 Uiso 1 1 calc GR . . . .
H32C H 0.980208 0.656273 0.924238 0.205 Uiso 1 1 calc GR . . . .
C33 C 0.9736(4) 0.64402(16) 0.7112(3) 0.115(2) Uani 1 1 d D . . . .
H33A H 0.973653 0.623885 0.739390 0.173 Uiso 1 1 calc GR . . . .
H33B H 1.039189 0.658808 0.731044 0.173 Uiso 1 1 calc GR . . . .
H33C H 0.981819 0.637063 0.666304 0.173 Uiso 1 1 calc GR . . . .
C34 C 0.7596(4) 0.64408(11) 0.6668(2) 0.0857(13) Uani 1 1 d D . . . .
H34A H 0.689464 0.658374 0.661536 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.747017 0.623118 0.690211 0.128 Uiso 1 1 calc GR . . . .
H34C H 0.774910 0.638521 0.622626 0.128 Uiso 1 1 calc GR . . . .
C35 C 0.9962(4) 0.72956(17) 0.7163(3) 0.117(2) Uani 1 1 d D . . . .
H35A H 0.966508 0.752679 0.706762 0.175 Uiso 1 1 calc GR . . . .
H35B H 0.967691 0.715074 0.677348 0.175 Uiso 1 1 calc GR . . . .
H35C H 1.082174 0.729869 0.726122 0.175 Uiso 1 1 calc GR . . . .
C36 C 0.9879(6) 0.73840(17) 0.8342(3) 0.144(3) Uani 1 1 d D . . . .
H36A H 0.939435 0.733025 0.866771 0.216 Uiso 1 1 calc GR . . . .
H36B H 0.975707 0.762145 0.820297 0.216 Uiso 1 1 calc GR . . . .
H36C H 1.070736 0.734794 0.854765 0.216 Uiso 1 1 calc GR . . . .
O1S O 0.9990(3) 0.36450(7) 0.74126(18) 0.0668(7) Uani 1 1 d D . . . .
O2S O 0.5016(3) 0.39761(7) 0.74277(18) 0.0671(7) Uani 1 1 d D . . . .
C3A C 1.0517(9) 0.4011(2) 0.9482(5) 0.125(3) Uiso 0.6 1 d D . P A 2
H3AA H 1.101341 0.390650 0.920531 0.187 Uiso 0.6 1 calc R . P A 2
H3AB H 1.049660 0.386600 0.986932 0.187 Uiso 0.6 1 calc R . P A 2
H3AC H 0.971942 0.403899 0.921633 0.187 Uiso 0.6 1 calc R . P A 2
C4A C 1.0293(10) 0.4519(3) 1.0136(6) 0.138(4) Uiso 0.6 1 d D . P A 2
H4AA H 0.959276 0.461600 0.984776 0.208 Uiso 0.6 1 calc GR . P A 2
H4AB H 1.074033 0.469933 1.040533 0.208 Uiso 0.6 1 calc GR . P A 2
H4AC H 1.005698 0.434924 1.043396 0.208 Uiso 0.6 1 calc GR . P A 2
N3A N 1.1017(7) 0.43591(18) 0.9725(4) 0.0765(19) Uiso 0.6 1 d D . P A 2
N1 N 1.3233(8) 0.4419(2) 0.9189(4) 0.075(2) Uiso 0.4 1 d D . P A 1
C8 C 0.8467(5) 0.47734(14) 0.4543(2) 0.0976(16) Uani 1 1 d D . . . .
H8C H 0.815135 0.458210 0.425496 0.146 Uiso 1 1 calc GR . . . .
H8D H 0.916170 0.486355 0.440268 0.146 Uiso 1 1 calc GR . . . .
H8E H 0.787034 0.495165 0.450613 0.146 Uiso 1 1 calc GR . . . .
C2 C 1.4426(17) 0.4562(8) 0.9493(13) 0.296(16) Uiso 0.4 1 d D . P A 1
H2A H 1.437943 0.469024 0.989837 0.444 Uiso 0.4 1 calc R . P A 1
H2B H 1.498885 0.437569 0.960985 0.444 Uiso 0.4 1 calc R . P A 1
H2C H 1.468361 0.471228 0.916975 0.444 Uiso 0.4 1 calc R . P A 1
C18A C 0.8158(13) 0.3392(3) 0.8586(8) 0.111(5) Uiso 0.4 1 d D . P D 2
H18D H 0.734764 0.343993 0.835975 0.167 Uiso 0.4 1 calc R . P D 2
H18E H 0.843204 0.356985 0.891800 0.167 Uiso 0.4 1 calc R . P D 2
H18F H 0.866000 0.338820 0.825510 0.167 Uiso 0.4 1 calc R . P D 2
C15A C 0.5197(8) 0.3234(4) 0.9489(7) 0.087(3) Uiso 0.4 1 d D . P C 2
H15D H 0.470810 0.304260 0.929305 0.131 Uiso 0.4 1 calc R . P C 2
H15E H 0.508967 0.327346 0.994709 0.131 Uiso 0.4 1 calc R . P C 2
H15F H 0.496865 0.343781 0.921875 0.131 Uiso 0.4 1 calc R . P C 2
H12D H 0.423(4) 0.3586(5) 0.770(2) 0.076(13) Uiso 1 1 d D . . . .
H14A H 0.698(3) 0.2846(9) 0.670(2) 0.086(15) Uiso 1 1 d D . . . .
H12E H 0.344(3) 0.3366(11) 0.790(2) 0.084(14) Uiso 1 1 d D . . . .
H13A H 0.575(3) 0.3597(5) 0.7084(19) 0.066(12) Uiso 1 1 d D . . . .
H13B H 0.651(3) 0.3395(11) 0.685(2) 0.086(14) Uiso 1 1 d D . . . .
H10D H 0.422(2) 0.2193(9) 0.7321(19) 0.063(12) Uiso 1 1 d D . . . .
H11D H 0.307(3) 0.2497(6) 0.771(2) 0.072(13) Uiso 1 1 d D . . . .
H10E H 0.540(3) 0.2174(11) 0.712(3) 0.112(19) Uiso 1 1 d D . . . .
H11E H 0.286(3) 0.2815(9) 0.7960(19) 0.073(13) Uiso 1 1 d D . . . .
H6A H 0.964(3) 0.5466(8) 0.7722(19) 0.063(12) Uiso 1 1 d D . . . .
H9A H 0.843(3) 0.4236(11) 0.797(2) 0.086(14) Uiso 1 1 d D . . . .
H8A H 1.156(3) 0.4255(10) 0.6982(18) 0.070(12) Uiso 1 1 d D . . . .
H7A H 1.212(3) 0.4805(8) 0.6928(17) 0.061(11) Uiso 1 1 d D . . . .
H8B H 1.081(4) 0.4037(6) 0.720(2) 0.097(16) Uiso 1 1 d D . . . .
H7B H 1.190(4) 0.5133(5) 0.715(2) 0.078(14) Uiso 1 1 d D . . . .
H6B H 1.068(3) 0.5458(9) 0.7545(19) 0.074(13) Uiso 1 1 d D . . . .
H9B H 0.925(4) 0.4031(6) 0.775(2) 0.078(13) Uiso 1 1 d D . . . .
H1SA H 0.949(3) 0.3532(10) 0.7133(18) 0.076(15) Uiso 1 1 d D . . . .
H2SA H 0.549(3) 0.4091(10) 0.7719(17) 0.080(15) Uiso 1 1 d D . . . .
H1SB H 1.045(4) 0.3513(11) 0.768(2) 0.099(19) Uiso 1 1 d D . . . .
H2SB H 0.458(3) 0.4121(10) 0.719(2) 0.090(17) Uiso 1 1 d D . . . .
H14B H 0.675(4) 0.2507(6) 0.682(2) 0.098(17) Uiso 1 1 d D . . . .
H5A H 0.796(3) 0.4774(9) 0.812(2) 0.081(14) Uiso 1 1 d D . . . .
H5B H 0.821(4) 0.5114(6) 0.801(2) 0.082(14) Uiso 1 1 d D . . . .
C5A C 1.3358(11) 0.4826(4) 1.0386(6) 0.091(4) Uiso 0.4 1 d D . P B 2
H5AA H 1.317701 0.462353 1.062432 0.136 Uiso 0.4 1 calc GR . P B 2
H5AB H 1.339793 0.502418 1.067952 0.136 Uiso 0.4 1 calc GR . P B 2
H5AC H 1.411367 0.479537 1.025429 0.136 Uiso 0.4 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.208(2) . ?
Y1 O2 2.210(2) . ?
Y1 O5 2.322(2) . ?
Y1 O6 2.336(2) . ?
Y1 O7 2.328(2) . ?
Y1 O8 2.342(2) . ?
Y1 O9 2.337(2) . ?
P1 O1 1.481(2) . ?
P1 N1A 1.608(5) . ?
P1 N2 1.585(3) . ?
P1 N3 1.525(11) . ?
P1 N3A 1.686(7) . ?
P1 N1 1.644(9) . ?
P2 O2 1.490(2) . ?
P2 N4 1.618(3) . ?
P2 N5 1.622(3) . ?
P2 N6 1.610(3) . ?
O5 H5A 0.834(19) . ?
O5 H5B 0.827(19) . ?
O6 H6A 0.823(18) . ?
O6 H6B 0.831(19) . ?
O7 H7A 0.838(18) . ?
O7 H7B 0.833(19) . ?
O8 H8A 0.838(18) . ?
O8 H8B 0.842(19) . ?
O9 H9A 0.842(19) . ?
O9 H9B 0.843(18) . ?
N1A C1 1.485(6) . ?
N1A C2A 1.453(7) . ?
N2 C5 1.470(8) . ?
N2 C6 1.449(5) . ?
N2 C5A 1.549(11) . ?
N3 C3 1.483(10) . ?
N3 C4 1.479(9) . ?
N4 C7 1.464(5) . ?
N4 C8 1.462(4) . ?
N5 C11 1.463(5) . ?
N5 C12 1.454(5) . ?
N6 C9 1.453(6) . ?
N6 C10 1.454(5) . ?
C1 H1BD 0.9600 . ?
C1 H1BE 0.9600 . ?
C1 H1BF 0.9600 . ?
C1 H1AA 0.9600 . ?
C1 H1AB 0.9600 . ?
C1 H1AC 0.9600 . ?
C1 N1 1.434(4) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5E 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Y2 O3 2.203(2) . ?
Y2 O4 2.227(2) . ?
Y2 O10 2.325(3) . ?
Y2 O11 2.324(2) . ?
Y2 O12 2.339(2) . ?
Y2 O13 2.341(2) . ?
Y2 O14 2.328(2) . ?
P3 O3 1.493(2) . ?
P3 N7 1.611(4) . ?
P3 N8 1.594(4) . ?
P3 N9 1.595(4) . ?
P4 O4 1.490(2) . ?
P4 N10 1.630(3) . ?
P4 N11 1.621(3) . ?
P4 N12 1.619(3) . ?
O10 H10D 0.849(18) . ?
O10 H10E 0.848(19) . ?
O11 H11D 0.842(18) . ?
O11 H11E 0.838(18) . ?
O12 H12D 0.849(18) . ?
O12 H12E 0.844(19) . ?
O13 H13A 0.845(18) . ?
O13 H13B 0.844(19) . ?
O14 H14A 0.827(19) . ?
O14 H14B 0.845(19) . ?
N7 C17 1.483(6) . ?
N7 C18 1.434(6) . ?
N7 C18A 1.509(8) . ?
N8 C13 1.443(6) . ?
N8 C14 1.482(6) . ?
N9 C15 1.489(8) . ?
N9 C16 1.492(6) . ?
N9 C15A 1.428(8) . ?
N10 C23 1.460(5) . ?
N10 C24 1.455(5) . ?
N11 C19 1.463(5) . ?
N11 C20 1.456(5) . ?
N12 C21 1.468(5) . ?
N12 C22 1.463(5) . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
P5 O15 1.484(2) . ?
P5 N13 1.635(3) . ?
P5 N14 1.631(3) . ?
P5 N15 1.622(3) . ?
N13 C25 1.452(5) . ?
N13 C26 1.459(5) . ?
N14 C29 1.468(5) . ?
N14 C30 1.437(5) . ?
N15 C27 1.473(5) . ?
N15 C28 1.459(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
P6 O16 1.489(3) . ?
P6 N16 1.633(4) . ?
P6 N17 1.637(3) . ?
P6 N18 1.626(3) . ?
N16 C31 1.453(5) . ?
N16 C32 1.465(5) . ?
N17 C33 1.450(4) . ?
N17 C34 1.456(5) . ?
N18 C35 1.450(5) . ?
N18 C36 1.451(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1S H1SA 0.836(19) . ?
O1S H1SB 0.840(19) . ?
O2S H2SA 0.833(19) . ?
O2S H2SB 0.833(19) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3A N3A 1.500(8) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A N3A 1.421(8) . ?
N1 C2 1.478(10) . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 176.83(9) . . ?
O1 Y1 O5 93.04(10) . . ?
O1 Y1 O6 90.18(9) . . ?
O1 Y1 O7 89.61(9) . . ?
O1 Y1 O8 90.50(9) . . ?
O1 Y1 O9 88.93(10) . . ?
O2 Y1 O5 90.11(10) . . ?
O2 Y1 O6 91.11(9) . . ?
O2 Y1 O7 88.04(9) . . ?
O2 Y1 O8 86.75(9) . . ?
O2 Y1 O9 91.72(9) . . ?
O5 Y1 O6 72.31(9) . . ?
O5 Y1 O7 143.76(9) . . ?
O5 Y1 O8 143.90(9) . . ?
O5 Y1 O9 72.18(9) . . ?
O6 Y1 O8 143.64(9) . . ?
O6 Y1 O9 144.38(9) . . ?
O7 Y1 O6 71.54(9) . . ?
O7 Y1 O8 72.11(9) . . ?
O7 Y1 O9 144.04(9) . . ?
O9 Y1 O8 71.97(9) . . ?
O1 P1 N1A 111.3(2) . . ?
O1 P1 N2 110.16(17) . . ?
O1 P1 N3 118.0(4) . . ?
O1 P1 N3A 112.3(3) . . ?
O1 P1 N1 108.7(3) . . ?
N1A P1 N3A 101.3(3) . . ?
N2 P1 N1A 119.4(3) . . ?
N2 P1 N3A 101.6(3) . . ?
N2 P1 N1 96.9(3) . . ?
N3 P1 N2 114.6(5) . . ?
N3 P1 N1 106.0(6) . . ?
O2 P2 N4 109.17(15) . . ?
O2 P2 N5 109.15(16) . . ?
O2 P2 N6 113.48(16) . . ?
N4 P2 N5 110.02(17) . . ?
N6 P2 N4 108.27(19) . . ?
N6 P2 N5 106.71(19) . . ?
P1 O1 Y1 167.06(16) . . ?
P2 O2 Y1 171.54(15) . . ?
Y1 O5 H5A 123(3) . . ?
Y1 O5 H5B 124(3) . . ?
H5A O5 H5B 112(4) . . ?
Y1 O6 H6A 127(3) . . ?
Y1 O6 H6B 125(3) . . ?
H6A O6 H6B 105(4) . . ?
Y1 O7 H7A 126(3) . . ?
Y1 O7 H7B 122(3) . . ?
H7A O7 H7B 112(4) . . ?
Y1 O8 H8A 125(3) . . ?
Y1 O8 H8B 129(3) . . ?
H8A O8 H8B 106(4) . . ?
Y1 O9 H9A 125(3) . . ?
Y1 O9 H9B 126(3) . . ?
H9A O9 H9B 108(4) . . ?
C1 N1A P1 121.2(4) . . ?
C2A N1A P1 126.3(5) . . ?
C2A N1A C1 112.0(6) . . ?
C5 N2 P1 119.8(6) . . ?
C6 N2 P1 123.3(3) . . ?
C6 N2 C5 116.9(6) . . ?
C6 N2 C5A 108.1(6) . . ?
C5A N2 P1 118.5(6) . . ?
C3 N3 P1 118.1(13) . . ?
C4 N3 P1 116.9(11) . . ?
C4 N3 C3 124.9(15) . . ?
C7 N4 P2 120.2(3) . . ?
C8 N4 P2 124.2(3) . . ?
C8 N4 C7 114.7(3) . . ?
C11 N5 P2 124.2(3) . . ?
C12 N5 P2 121.8(3) . . ?
C12 N5 C11 114.0(4) . . ?
C9 N6 P2 124.3(4) . . ?
C9 N6 C10 115.5(5) . . ?
C10 N6 P2 117.9(4) . . ?
N1A C1 H1BD 109.5 . . ?
N1A C1 H1BE 109.5 . . ?
N1A C1 H1BF 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
N1 C1 H1AA 109.5 . . ?
N1 C1 H1AB 109.5 . . ?
N1 C1 H1AC 109.5 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5C 109.5 . . ?
N2 C5 H5D 109.5 . . ?
N2 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
N2 C6 H6C 109.5 . . ?
N2 C6 H6D 109.5 . . ?
N2 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
N4 C7 H7C 109.5 . . ?
N4 C7 H7D 109.5 . . ?
N4 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
N6 C9 H9C 109.5 . . ?
N6 C9 H9D 109.5 . . ?
N6 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 Y2 O4 177.70(9) . . ?
O3 Y2 O10 91.43(10) . . ?
O3 Y2 O11 90.50(10) . . ?
O3 Y2 O12 87.47(10) . . ?
O3 Y2 O13 92.67(9) . . ?
O3 Y2 O14 89.35(10) . . ?
O4 Y2 O10 90.27(10) . . ?
O4 Y2 O11 88.56(9) . . ?
O4 Y2 O12 90.24(9) . . ?
O4 Y2 O13 86.85(9) . . ?
O4 Y2 O14 92.65(10) . . ?
O10 Y2 O12 143.48(9) . . ?
O10 Y2 O13 144.10(9) . . ?
O10 Y2 O14 72.33(9) . . ?
O11 Y2 O10 71.79(9) . . ?
O11 Y2 O12 71.72(9) . . ?
O11 Y2 O13 143.75(9) . . ?
O11 Y2 O14 144.11(10) . . ?
O12 Y2 O13 72.37(9) . . ?
O14 Y2 O12 144.09(9) . . ?
O14 Y2 O13 72.07(9) . . ?
O3 P3 N7 110.28(17) . . ?
O3 P3 N8 109.58(17) . . ?
O3 P3 N9 113.32(18) . . ?
N8 P3 N7 108.9(2) . . ?
N8 P3 N9 108.4(2) . . ?
N9 P3 N7 106.3(3) . . ?
O4 P4 N10 115.85(15) . . ?
O4 P4 N11 109.56(15) . . ?
O4 P4 N12 108.19(15) . . ?
N11 P4 N10 104.43(16) . . ?
N12 P4 N10 107.47(18) . . ?
N12 P4 N11 111.34(18) . . ?
P3 O3 Y2 171.51(16) . . ?
P4 O4 Y2 166.81(15) . . ?
Y2 O10 H10D 117(3) . . ?
Y2 O10 H10E 122(4) . . ?
H10D O10 H10E 121(4) . . ?
Y2 O11 H11D 122(3) . . ?
Y2 O11 H11E 129(3) . . ?
H11D O11 H11E 108(4) . . ?
Y2 O12 H12D 129(3) . . ?
Y2 O12 H12E 125(3) . . ?
H12D O12 H12E 107(4) . . ?
Y2 O13 H13A 129(3) . . ?
Y2 O13 H13B 127(3) . . ?
H13A O13 H13B 103(4) . . ?
Y2 O14 H14A 124(3) . . ?
Y2 O14 H14B 125(3) . . ?
H14A O14 H14B 110(4) . . ?
C17 N7 P3 122.3(5) . . ?
C17 N7 C18A 121.9(8) . . ?
C18 N7 P3 126.7(4) . . ?
C18 N7 C17 106.8(6) . . ?
C18A N7 P3 114.1(7) . . ?
C13 N8 P3 122.5(3) . . ?
C13 N8 C14 115.7(4) . . ?
C14 N8 P3 121.3(4) . . ?
C15 N9 P3 112.6(6) . . ?
C15 N9 C16 126.0(7) . . ?
C16 N9 P3 121.1(5) . . ?
C15A N9 P3 126.7(6) . . ?
C15A N9 C16 107.2(8) . . ?
C23 N10 P4 119.8(3) . . ?
C24 N10 P4 119.3(3) . . ?
C24 N10 C23 112.7(4) . . ?
C19 N11 P4 125.4(3) . . ?
C20 N11 P4 119.2(3) . . ?
C20 N11 C19 113.9(3) . . ?
C21 N12 P4 121.7(3) . . ?
C22 N12 P4 123.5(3) . . ?
C22 N12 C21 113.9(4) . . ?
N8 C13 H13C 109.5 . . ?
N8 C13 H13D 109.5 . . ?
N8 C13 H13E 109.5 . . ?
H13C C13 H13D 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
N8 C14 H14C 109.5 . . ?
N8 C14 H14D 109.5 . . ?
N8 C14 H14E 109.5 . . ?
H14C C14 H14D 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O15 P5 N13 116.91(17) . . ?
O15 P5 N14 108.20(16) . . ?
O15 P5 N15 109.23(16) . . ?
N14 P5 N13 103.79(19) . . ?
N15 P5 N13 104.20(18) . . ?
N15 P5 N14 114.66(19) . . ?
C25 N13 P5 123.4(3) . . ?
C25 N13 C26 111.3(4) . . ?
C26 N13 P5 121.9(3) . . ?
C29 N14 P5 120.7(4) . . ?
C30 N14 P5 122.1(3) . . ?
C30 N14 C29 113.4(4) . . ?
C27 N15 P5 122.4(3) . . ?
C28 N15 P5 120.6(3) . . ?
C28 N15 C27 112.3(4) . . ?
N13 C25 H25A 109.5 . . ?
N13 C25 H25B 109.5 . . ?
N13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N13 C26 H26A 109.5 . . ?
N13 C26 H26B 109.5 . . ?
N13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N15 C27 H27A 109.5 . . ?
N15 C27 H27B 109.5 . . ?
N15 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N15 C28 H28A 109.5 . . ?
N15 C28 H28B 109.5 . . ?
N15 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N14 C29 H29A 109.5 . . ?
N14 C29 H29B 109.5 . . ?
N14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 H30A 109.5 . . ?
N14 C30 H30B 109.5 . . ?
N14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O16 P6 N16 109.37(18) . . ?
O16 P6 N17 107.35(17) . . ?
O16 P6 N18 117.66(17) . . ?
N16 P6 N17 114.27(18) . . ?
N18 P6 N16 104.0(2) . . ?
N18 P6 N17 104.41(18) . . ?
C31 N16 P6 120.1(3) . . ?
C31 N16 C32 113.4(4) . . ?
C32 N16 P6 121.0(3) . . ?
C33 N17 P6 121.0(3) . . ?
C33 N17 C34 112.8(4) . . ?
C34 N17 P6 119.8(3) . . ?
C35 N18 P6 122.2(3) . . ?
C35 N18 C36 111.8(4) . . ?
C36 N18 P6 121.8(3) . . ?
N16 C31 H31A 109.5 . . ?
N16 C31 H31B 109.5 . . ?
N16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N16 C32 H32A 109.5 . . ?
N16 C32 H32B 109.5 . . ?
N16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N17 C33 H33A 109.5 . . ?
N17 C33 H33B 109.5 . . ?
N17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N17 C34 H34A 109.5 . . ?
N17 C34 H34B 109.5 . . ?
N17 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N18 C35 H35A 109.5 . . ?
N18 C35 H35B 109.5 . . ?
N18 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N18 C36 H36A 109.5 . . ?
N18 C36 H36B 109.5 . . ?
N18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H1SA O1S H1SB 111(5) . . ?
H2SA O2S H2SB 106(5) . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N3A C3A H3AA 109.5 . . ?
N3A C3A H3AB 109.5 . . ?
N3A C3A H3AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3A C4A H4AA 109.5 . . ?
N3A C4A H4AB 109.5 . . ?
N3A C4A H4AC 109.5 . . ?
C3A N3A P1 117.7(6) . . ?
C4A N3A P1 127.1(7) . . ?
C4A N3A C3A 110.4(8) . . ?
C1 N1 P1 122.1(6) . . ?
C1 N1 C2 104.6(11) . . ?
C2 N1 P1 128.6(12) . . ?
N4 C8 H8C 109.5 . . ?
N4 C8 H8D 109.5 . . ?
N4 C8 H8E 109.5 . . ?
H8C C8 H8D 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C18A H18D 109.5 . . ?
N7 C18A H18E 109.5 . . ?
N7 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N9 C15A H15D 109.5 . . ?
N9 C15A H15E 109.5 . . ?
N9 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N2 C5A H5AA 109.5 . . ?
N2 C5A H5AB 109.5 . . ?
N2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
