#------------------------------------------------------------------------------
#$Date: 2022-04-14 02:03:05 +0300 (Thu, 14 Apr 2022) $
#$Revision: 274517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710038
loop_
_publ_author_name
'Qu, Yun-Xia'
'Ruan, Ze-Yu'
'Lyu, Bang-Heng'
'Chen, Yan-Cong'
'Huang, Guo-Zhang'
'Liu, Jun-Liang'
'Tong, Ming-Liang'
_publ_section_title
;
 Opening Magnetic Hysteresis via Improving Planarity of Equatorial
 Coordination by Hydrogen Bonding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01107G
_journal_year                    2022
_chemical_formula_moiety
'C42 H52 Dy O8 P3, 3(I), C28 H28 O2 P2, H2 O, C2 H6 O'
_chemical_formula_sum            'C72 H88 Dy I3 O12 P5'
_chemical_formula_weight         1843.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.264(2)
_cell_angle_beta                 98.186(2)
_cell_angle_gamma                102.180(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6227(5)
_cell_length_b                   13.5467(5)
_cell_length_c                   23.6777(11)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.361
_cell_measurement_theta_min      2.494
_cell_volume                     3825.5(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_detector                 'Bruker PHOTON 100 CMOS detector'
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 QUEST'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'I\mS microfocus'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'I\mS microfocus'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1126 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8700.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         14046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0156P)²+2.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12007
_reflns_number_total             14046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01107g2.cif
_cod_data_source_block           C72H88DyI3O12P5
_cod_database_code               7710038
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.744
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C69(H69A,H69B), C70(H70A,H70B),
 C72(H72A,H72B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68)
2.c Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.33775(2) 0.38811(2) 0.27746(2) 0.00970(3) Uani 1 1 d . . . . .
I1 I 0.21837(2) 0.69007(2) 0.43147(2) 0.01880(4) Uani 1 1 d . . . . .
I2 I 0.63933(2) 0.44874(2) 0.16268(2) 0.01788(4) Uani 1 1 d . . . . .
I3 I 0.02364(2) -0.06790(2) 0.14797(2) 0.02484(5) Uani 1 1 d . . . . .
P1 P 0.06623(5) 0.39772(5) 0.19603(3) 0.01151(14) Uani 1 1 d . . . . .
P2 P 0.25683(6) 0.12917(5) 0.03462(3) 0.01208(14) Uani 1 1 d . . . . .
P3 P 0.24989(6) 0.08973(5) 0.40723(3) 0.01330(14) Uani 1 1 d . . . . .
P4 P 0.35251(6) -0.27681(5) 0.19968(3) 0.01293(14) Uani 1 1 d . . . . .
P5 P 0.56712(5) 0.35354(5) 0.38225(3) 0.00968(13) Uani 1 1 d . . . . .
O1 O 0.18201(14) 0.40011(13) 0.22482(7) 0.0141(4) Uani 1 1 d . . . . .
O2 O 0.31032(15) 0.15390(13) 0.09813(7) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.48330(14) 0.36662(13) 0.33391(7) 0.0134(4) Uani 1 1 d . . . . .
O4 O 0.25392(16) 0.17129(13) 0.37179(8) 0.0188(4) Uani 1 1 d . . . . .
O5 O 0.37051(16) -0.34472(13) 0.24182(8) 0.0200(4) Uani 1 1 d . . . . .
O6 O 0.29933(18) 0.05398(15) 0.18744(9) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.234(3) 0.017(2) 0.1780(14) 0.031 Uiso 1 1 d . U . . .
H6B H 0.307(3) 0.078(2) 0.1592(14) 0.031 Uiso 1 1 d . U . . .
O7 O 0.27011(16) 0.20987(14) 0.26445(9) 0.0157(4) Uani 1 1 d . . . . .
H7A H 0.261(3) 0.189(2) 0.2903(14) 0.023 Uiso 1 1 d . U . . .
H7B H 0.278(2) 0.164(2) 0.2386(13) 0.023 Uiso 1 1 d . U . . .
O8 O 0.38738(17) 0.31381(16) 0.18973(9) 0.0210(5) Uani 1 1 d . . . . .
H8A H 0.441(3) 0.339(3) 0.1820(14) 0.032 Uiso 1 1 d . U . . .
H8B H 0.359(3) 0.262(2) 0.1611(14) 0.032 Uiso 1 1 d . U . . .
O9 O 0.47433(17) 0.51510(14) 0.25589(9) 0.0194(4) Uani 1 1 d . . . . .
H9A H 0.520(3) 0.502(2) 0.2326(13) 0.029 Uiso 1 1 d . U . . .
H9B H 0.453(3) 0.566(2) 0.2467(13) 0.029 Uiso 1 1 d . U . . .
O10 O 0.33018(17) 0.55388(14) 0.32705(9) 0.0182(4) Uani 1 1 d . . . . .
H10A H 0.307(3) 0.577(2) 0.3547(14) 0.027 Uiso 1 1 d . U . . .
H10B H 0.335(3) 0.593(2) 0.3074(14) 0.027 Uiso 1 1 d . U . . .
O11 O 0.25941(17) 0.36464(15) 0.36002(9) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.213(3) 0.396(2) 0.3766(13) 0.030 Uiso 1 1 d . U . . .
H11B H 0.257(3) 0.315(3) 0.3672(14) 0.030 Uiso 1 1 d . U . . .
O12 O 0.10299(18) 0.42231(16) 0.41239(9) 0.0290(5) Uani 1 1 d . . . . .
H12A H 0.109(3) 0.483(3) 0.4126(15) 0.043 Uiso 1 1 d . U . . .
C1 C 0.0472(2) 0.3533(2) 0.11857(11) 0.0159(6) Uani 1 1 d . . . . .
H1A H -0.032204 0.338576 0.101374 0.019 Uiso 1 1 calc R U . . .
H1B H 0.087335 0.408412 0.101637 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0888(2) 0.2558(2) 0.10282(11) 0.0197(6) Uani 1 1 d . . . . .
H2A H 0.168658 0.271285 0.119101 0.024 Uiso 1 1 calc R U . . .
H2B H 0.050407 0.201613 0.121012 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0702(2) 0.2148(2) 0.03755(11) 0.0168(6) Uani 1 1 d . . . . .
H3A H 0.109041 0.268989 0.019528 0.020 Uiso 1 1 calc R U . . .
H3B H -0.009629 0.200219 0.021339 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1103(2) 0.11666(19) 0.02085(11) 0.0156(6) Uani 1 1 d . . . . .
H4A H 0.082161 0.087669 -0.021380 0.019 Uiso 1 1 calc R U . . .
H4B H 0.076211 0.065505 0.042143 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3201(2) 0.22574(18) -0.00135(11) 0.0119(5) Uani 1 1 d . . . . .
C6 C 0.2664(2) 0.24411(19) -0.05304(11) 0.0155(6) Uani 1 1 d . . . . .
H6 H 0.193033 0.206123 -0.069959 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3210(2) 0.3180(2) -0.07928(12) 0.0175(6) Uani 1 1 d . . . . .
H7 H 0.284552 0.331333 -0.114065 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4289(2) 0.3729(2) -0.05503(12) 0.0191(6) Uani 1 1 d . . . . .
H8 H 0.466083 0.423010 -0.073517 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4820(2) 0.3547(2) -0.00409(12) 0.0201(6) Uani 1 1 d . . . . .
H9 H 0.555763 0.392096 0.012346 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4275(2) 0.28187(19) 0.02302(11) 0.0159(6) Uani 1 1 d . . . . .
H10 H 0.463688 0.270250 0.058375 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2753(2) 0.00695(18) -0.00174(11) 0.0136(6) Uani 1 1 d . . . . .
C12 C 0.2168(2) -0.0434(2) -0.05761(11) 0.0179(6) Uani 1 1 d . . . . .
H12 H 0.164178 -0.014126 -0.077166 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2356(2) -0.1361(2) -0.08463(12) 0.0220(6) Uani 1 1 d . . . . .
H13 H 0.195600 -0.170193 -0.122653 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3121(3) -0.1790(2) -0.05645(13) 0.0294(7) Uani 1 1 d . . . . .
H14 H 0.324383 -0.242651 -0.075012 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3707(3) -0.1293(2) -0.00122(14) 0.0375(9) Uani 1 1 d . . . . .
H15 H 0.423578 -0.158704 0.018041 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3526(3) -0.0365(2) 0.02613(12) 0.0265(7) Uani 1 1 d . . . . .
H16 H 0.393248 -0.002568 0.064041 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0331(2) 0.30893(19) 0.22141(10) 0.0117(5) Uani 1 1 d . . . . .
C18 C -0.1347(2) 0.3291(2) 0.22901(11) 0.0160(6) Uani 1 1 d . . . . .
H18 H -0.150664 0.392375 0.223005 0.019 Uiso 1 1 calc R U . . .
C19 C -0.2120(2) 0.2563(2) 0.24536(12) 0.0217(6) Uani 1 1 d . . . . .
H19 H -0.280973 0.269988 0.251119 0.026 Uiso 1 1 calc R U . . .
C20 C -0.1894(2) 0.1636(2) 0.25337(12) 0.0221(6) Uani 1 1 d . . . . .
H20 H -0.242759 0.114073 0.264782 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0900(2) 0.1429(2) 0.24489(11) 0.0181(6) Uani 1 1 d . . . . .
H21 H -0.075947 0.078399 0.249684 0.022 Uiso 1 1 calc R U . . .
C22 C -0.0105(2) 0.21484(19) 0.22949(11) 0.0145(6) Uani 1 1 d . . . . .
H22 H 0.058621 0.200767 0.224437 0.017 Uiso 1 1 calc R U . . .
C23 C 0.0353(2) 0.52234(19) 0.21064(11) 0.0131(5) Uani 1 1 d . . . . .
C24 C 0.0655(2) 0.58156(19) 0.26700(11) 0.0150(6) Uani 1 1 d . . . . .
H24 H 0.102978 0.556569 0.297055 0.018 Uiso 1 1 calc R U . . .
C25 C 0.0410(2) 0.6775(2) 0.27977(12) 0.0189(6) Uani 1 1 d . . . . .
H25 H 0.061624 0.718231 0.318460 0.023 Uiso 1 1 calc R U . . .
C26 C -0.0136(2) 0.7134(2) 0.23564(13) 0.0224(7) Uani 1 1 d . . . . .
H26 H -0.029962 0.779176 0.244196 0.027 Uiso 1 1 calc R U . . .
C27 C -0.0442(2) 0.6550(2) 0.17985(14) 0.0278(7) Uani 1 1 d . . . . .
H27 H -0.081837 0.680311 0.149982 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0205(2) 0.5587(2) 0.16675(13) 0.0235(7) Uani 1 1 d . . . . .
H28 H -0.042182 0.517994 0.128075 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2831(2) -0.34967(19) 0.12834(11) 0.0157(6) Uani 1 1 d . . . . .
C30 C 0.2032(3) -0.3187(2) 0.09370(13) 0.0311(7) Uani 1 1 d . . . . .
H30 H 0.180992 -0.257739 0.108129 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1561(3) -0.3768(3) 0.03822(14) 0.0425(9) Uani 1 1 d . . . . .
H31 H 0.100948 -0.355734 0.014822 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1882(3) -0.4650(3) 0.01644(14) 0.0377(8) Uani 1 1 d . . . . .
H32 H 0.155963 -0.503921 -0.021937 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2674(3) -0.4969(2) 0.05056(13) 0.0274(7) Uani 1 1 d . . . . .
H33 H 0.289702 -0.557585 0.035708 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3137(2) -0.4403(2) 0.10598(12) 0.0200(6) Uani 1 1 d . . . . .
H34 H 0.367223 -0.462884 0.129516 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4833(2) -0.20375(19) 0.19059(11) 0.0149(6) Uani 1 1 d . . . . .
C36 C 0.4881(2) -0.1366(2) 0.15223(12) 0.0226(6) Uani 1 1 d . . . . .
H36 H 0.421741 -0.128460 0.131067 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5889(3) -0.0816(2) 0.14483(14) 0.0299(7) Uani 1 1 d . . . . .
H37 H 0.591578 -0.035646 0.118786 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6848(3) -0.0932(2) 0.17491(14) 0.0312(8) Uani 1 1 d . . . . .
H38 H 0.753680 -0.055949 0.169197 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6822(2) -0.1587(2) 0.21355(14) 0.0320(8) Uani 1 1 d . . . . .
H39 H 0.749038 -0.165622 0.234734 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5806(2) -0.2148(2) 0.22135(12) 0.0236(7) Uani 1 1 d . . . . .
H40 H 0.578388 -0.260347 0.247623 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2764(2) -0.18656(19) 0.22547(11) 0.0143(6) Uani 1 1 d . . . . .
H41A H 0.287608 -0.128450 0.205099 0.017 Uiso 1 1 calc R U . . .
H41B H 0.196684 -0.220809 0.216946 0.017 Uiso 1 1 calc R U . . .
C42 C 0.3149(2) -0.14544(19) 0.29124(11) 0.0148(6) Uani 1 1 d . . . . .
H42A H 0.292148 -0.201846 0.311708 0.018 Uiso 1 1 calc R U . . .
H42B H 0.396433 -0.123080 0.300101 0.018 Uiso 1 1 calc R U . . .
C43 C 0.2675(2) -0.0548(2) 0.31413(11) 0.0172(6) Uani 1 1 d . . . . .
H43A H 0.186195 -0.078363 0.308326 0.021 Uiso 1 1 calc R U . . .
H43B H 0.285243 -0.000363 0.291685 0.021 Uiso 1 1 calc R U . . .
C44 C 0.3145(2) -0.00954(19) 0.37918(11) 0.0145(6) Uani 1 1 d . . . . .
H44A H 0.394941 0.019608 0.384613 0.017 Uiso 1 1 calc R U . . .
H44B H 0.302369 -0.065234 0.401249 0.017 Uiso 1 1 calc R U . . .
C45 C 0.1101(2) 0.02512(19) 0.40641(11) 0.0157(6) Uani 1 1 d . . . . .
C46 C 0.0254(3) 0.0513(3) 0.37308(15) 0.0349(8) Uani 1 1 d . . . . .
H46 H 0.041727 0.104966 0.352425 0.042 Uiso 1 1 calc R U . . .
C47 C -0.0831(3) -0.0004(3) 0.36968(17) 0.0505(11) Uani 1 1 d . . . . .
H47 H -0.140955 0.018146 0.346810 0.061 Uiso 1 1 calc R U . . .
C48 C -0.1075(3) -0.0779(3) 0.39900(16) 0.0413(9) Uani 1 1 d . . . . .
H48 H -0.182150 -0.112835 0.396600 0.050 Uiso 1 1 calc R U . . .
C49 C -0.0240(3) -0.1055(2) 0.43209(15) 0.0328(8) Uani 1 1 d . . . . .
H49 H -0.041210 -0.159898 0.452143 0.039 Uiso 1 1 calc R U . . .
C50 C 0.0845(2) -0.0542(2) 0.43612(13) 0.0251(7) Uani 1 1 d . . . . .
H50 H 0.141914 -0.072966 0.459201 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3157(2) 0.14550(19) 0.48208(11) 0.0141(6) Uani 1 1 d . . . . .
C52 C 0.2763(2) 0.2244(2) 0.51247(12) 0.0191(6) Uani 1 1 d . . . . .
H52 H 0.213210 0.242825 0.494512 0.023 Uiso 1 1 calc R U . . .
C53 C 0.3289(2) 0.2755(2) 0.56863(12) 0.0236(7) Uani 1 1 d . . . . .
H53 H 0.301457 0.328644 0.589120 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4208(3) 0.2499(2) 0.59501(13) 0.0277(7) Uani 1 1 d . . . . .
H54 H 0.456391 0.284956 0.633648 0.033 Uiso 1 1 calc R U . . .
C55 C 0.4609(3) 0.1730(2) 0.56496(13) 0.0316(7) Uani 1 1 d . . . . .
H55 H 0.524856 0.155818 0.582905 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4087(2) 0.1207(2) 0.50889(13) 0.0256(7) Uani 1 1 d . . . . .
H56 H 0.436643 0.067687 0.488695 0.031 Uiso 1 1 calc R U . . .
C57 C 0.6963(2) 0.44271(18) 0.38560(11) 0.0109(5) Uani 1 1 d . . . . .
C58 C 0.7156(2) 0.47658(19) 0.33488(11) 0.0138(6) Uani 1 1 d . . . . .
H58 H 0.662636 0.449921 0.299731 0.017 Uiso 1 1 calc R U . . .
C59 C 0.8115(2) 0.5488(2) 0.33555(12) 0.0186(6) Uani 1 1 d . . . . .
H59 H 0.824699 0.571340 0.300864 0.022 Uiso 1 1 calc R U . . .
C60 C 0.8882(2) 0.5882(2) 0.38691(12) 0.0225(6) Uani 1 1 d . . . . .
H60 H 0.953716 0.638369 0.387511 0.027 Uiso 1 1 calc R U . . .
C61 C 0.8698(2) 0.5548(2) 0.43724(12) 0.0234(6) Uani 1 1 d . . . . .
H61 H 0.922941 0.582078 0.472297 0.028 Uiso 1 1 calc R U . . .
C62 C 0.7746(2) 0.4819(2) 0.43697(11) 0.0164(6) Uani 1 1 d . . . . .
H62 H 0.762562 0.458726 0.471633 0.020 Uiso 1 1 calc R U . . .
C63 C 0.5825(2) 0.22288(18) 0.36678(11) 0.0112(5) Uani 1 1 d . . . . .
C64 C 0.5382(2) 0.16135(19) 0.31146(11) 0.0137(5) Uani 1 1 d . . . . .
H64 H 0.498860 0.187859 0.282800 0.016 Uiso 1 1 calc R U . . .
C65 C 0.5514(2) 0.06145(19) 0.29800(12) 0.0179(6) Uani 1 1 d . . . . .
H65 H 0.521878 0.019634 0.260016 0.021 Uiso 1 1 calc R U . . .
C66 C 0.6078(2) 0.0226(2) 0.34024(13) 0.0206(6) Uani 1 1 d . . . . .
H66 H 0.616525 -0.046025 0.331133 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6513(2) 0.0832(2) 0.39534(12) 0.0222(6) Uani 1 1 d . . . . .
H67 H 0.689425 0.055973 0.424094 0.027 Uiso 1 1 calc R U . . .
C68 C 0.6395(2) 0.1838(2) 0.40891(12) 0.0183(6) Uani 1 1 d . . . . .
H68 H 0.670180 0.225742 0.446748 0.022 Uiso 1 1 calc R U . . .
C69 C 0.5283(2) 0.37889(18) 0.45229(10) 0.0109(5) Uani 1 1 d . . . . .
H69A H 0.457425 0.329866 0.451416 0.013 Uiso 1 1 calc R U . . .
H69B H 0.584790 0.366765 0.482048 0.013 Uiso 1 1 calc R U . . .
C70 C 0.5158(2) 0.48976(19) 0.47012(11) 0.0150(6) Uani 1 1 d . . . . .
H70A H 0.586386 0.538959 0.470698 0.018 Uiso 1 1 calc R U . . .
H70B H 0.458592 0.501775 0.440723 0.018 Uiso 1 1 calc R U . . .
C71 C -0.0584(3) 0.2939(3) 0.41827(15) 0.0427(9) Uani 1 1 d . . . . .
H71A H -0.127505 0.248387 0.394994 0.064 Uiso 1 1 calc R U . . .
H71B H -0.074348 0.339391 0.451365 0.064 Uiso 1 1 calc R U . . .
H71C H -0.010609 0.251925 0.432848 0.064 Uiso 1 1 calc R U . . .
C72 C -0.0013(3) 0.3578(2) 0.38105(13) 0.0330(8) Uani 1 1 d . . . . .
H72A H 0.010308 0.311670 0.346263 0.040 Uiso 1 1 calc R U . . .
H72B H -0.048721 0.401697 0.367365 0.040 Uiso 1 1 calc R U . . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O7 90.75(6) . . ?
O1 Dy1 O8 88.69(7) . . ?
O1 Dy1 O9 103.95(7) . . ?
O1 Dy1 O10 81.27(7) . . ?
O1 Dy1 O11 94.35(7) . . ?
O3 Dy1 O1 174.74(6) . . ?
O3 Dy1 O7 85.47(6) . . ?
O3 Dy1 O8 93.79(7) . . ?
O3 Dy1 O9 81.23(7) . . ?
O3 Dy1 O10 99.86(7) . . ?
O3 Dy1 O11 81.12(7) . . ?
O7 Dy1 O8 74.27(7) . . ?
O7 Dy1 O9 143.35(7) . . ?
O7 Dy1 O10 145.93(7) . . ?
O7 Dy1 O11 74.51(7) . . ?
O8 Dy1 O10 137.95(7) . . ?
O9 Dy1 O8 72.74(7) . . ?
O9 Dy1 O10 70.39(7) . . ?
O9 Dy1 O11 135.75(7) . . ?
O11 Dy1 O8 148.66(7) . . ?
O11 Dy1 O10 73.17(7) . . ?
O1 P1 C1 110.42(11) . . ?
O1 P1 C17 110.32(11) . . ?
O1 P1 C23 112.46(11) . . ?
C1 P1 C17 106.89(12) . . ?
C1 P1 C23 108.52(12) . . ?
C17 P1 C23 108.04(12) . . ?
O2 P2 C4 115.12(11) . . ?
O2 P2 C5 110.24(11) . . ?
O2 P2 C11 110.38(11) . . ?
C4 P2 C11 105.14(12) . . ?
C5 P2 C4 108.39(12) . . ?
C5 P2 C11 107.18(11) . . ?
O4 P3 C44 112.57(11) . . ?
O4 P3 C45 110.88(12) . . ?
O4 P3 C51 110.88(11) . . ?
C44 P3 C45 105.74(12) . . ?
C44 P3 C51 108.49(12) . . ?
C45 P3 C51 108.05(12) . . ?
O5 P4 C29 112.35(11) . . ?
O5 P4 C35 109.86(12) . . ?
O5 P4 C41 111.48(11) . . ?
C29 P4 C35 106.26(12) . . ?
C41 P4 C29 109.14(12) . . ?
C41 P4 C35 107.51(12) . . ?
O3 P5 C57 108.81(11) . . ?
O3 P5 C63 108.84(11) . . ?
O3 P5 C69 112.58(11) . . ?
C57 P5 C63 110.00(11) . . ?
C69 P5 C57 107.89(12) . . ?
C69 P5 C63 108.70(11) . . ?
P1 O1 Dy1 169.95(11) . . ?
P5 O3 Dy1 167.63(11) . . ?
H6A O6 H6B 103(3) . . ?
Dy1 O7 H7A 118(2) . . ?
Dy1 O7 H7B 127(2) . . ?
H7A O7 H7B 110(3) . . ?
Dy1 O8 H8A 119(3) . . ?
Dy1 O8 H8B 137(2) . . ?
H8A O8 H8B 104(3) . . ?
Dy1 O9 H9A 125(2) . . ?
Dy1 O9 H9B 116(2) . . ?
H9A O9 H9B 105(3) . . ?
Dy1 O10 H10A 137(2) . . ?
Dy1 O10 H10B 112(2) . . ?
H10A O10 H10B 108(3) . . ?
Dy1 O11 H11A 130.1(19) . . ?
Dy1 O11 H11B 115(3) . . ?
H11A O11 H11B 112(3) . . ?
C72 O12 H12A 114(3) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 P1 111.56(17) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.5(2) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.3(2) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
P2 C4 H4A 108.0 . . ?
P2 C4 H4B 108.0 . . ?
C3 C4 P2 117.13(18) . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C6 C5 P2 122.5(2) . . ?
C10 C5 P2 117.75(19) . . ?
C10 C5 C6 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 P2 121.9(2) . . ?
C16 C11 P2 118.8(2) . . ?
C16 C11 C12 119.3(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C18 C17 P1 120.89(19) . . ?
C18 C17 C22 120.1(2) . . ?
C22 C17 P1 118.83(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 H22 120.5 . . ?
C24 C23 P1 118.91(19) . . ?
C24 C23 C28 119.8(2) . . ?
C28 C23 P1 121.2(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C30 C29 P4 123.1(2) . . ?
C30 C29 C34 118.7(3) . . ?
C34 C29 P4 118.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 P4 120.6(2) . . ?
C40 C35 P4 120.1(2) . . ?
C40 C35 C36 119.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
P4 C41 H41A 109.7 . . ?
P4 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 P4 109.81(17) . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.3(2) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.2(2) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
P3 C44 H44A 109.4 . . ?
P3 C44 H44B 109.4 . . ?
C43 C44 P3 110.96(17) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 P3 119.0(2) . . ?
C46 C45 C50 119.1(3) . . ?
C50 C45 P3 121.8(2) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50 120.0 . . ?
C52 C51 P3 117.6(2) . . ?
C56 C51 P3 123.2(2) . . ?
C56 C51 C52 118.9(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.3(3) . . ?
C55 C56 H56 119.8 . . ?
C58 C57 P5 117.71(19) . . ?
C62 C57 P5 122.69(19) . . ?
C62 C57 C58 119.5(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(2) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(2) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.7(2) . . ?
C61 C62 H62 120.2 . . ?
C64 C63 P5 119.00(19) . . ?
C64 C63 C68 119.9(2) . . ?
C68 C63 P5 121.05(19) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(2) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(2) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 H68 120.2 . . ?
C67 C68 C63 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
P5 C69 H69A 109.1 . . ?
P5 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 P5 112.62(16) . . ?
C70 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C70 C70 C69 111.9(3) 2_666 . ?
C70 C70 H70A 109.2 2_666 . ?
C70 C70 H70B 109.2 2_666 . ?
H70A C70 H70B 107.9 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O12 C72 C71 111.6(3) . . ?
O12 C72 H72A 109.3 . . ?
O12 C72 H72B 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
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 2.2256(16) . ?
Dy1 O3 2.2163(16) . ?
Dy1 O7 2.3333(18) . ?
Dy1 O8 2.3688(19) . ?
Dy1 O9 2.3462(19) . ?
Dy1 O10 2.3693(19) . ?
Dy1 O11 2.3538(19) . ?
P1 O1 1.5134(17) . ?
P1 C1 1.790(3) . ?
P1 C17 1.793(3) . ?
P1 C23 1.797(2) . ?
P2 O2 1.5051(18) . ?
P2 C4 1.798(3) . ?
P2 C5 1.796(2) . ?
P2 C11 1.802(2) . ?
P3 O4 1.4987(18) . ?
P3 C44 1.792(2) . ?
P3 C45 1.793(3) . ?
P3 C51 1.800(3) . ?
P4 O5 1.4981(18) . ?
P4 C29 1.793(3) . ?
P4 C35 1.800(3) . ?
P4 C41 1.785(2) . ?
P5 O3 1.5059(17) . ?
P5 C57 1.795(3) . ?
P5 C63 1.800(2) . ?
P5 C69 1.791(2) . ?
O6 H6A 0.84(3) . ?
O6 H6B 0.80(3) . ?
O7 H7A 0.73(3) . ?
O7 H7B 0.82(3) . ?
O8 H8A 0.76(3) . ?
O8 H8B 0.86(3) . ?
O9 H9A 0.88(3) . ?
O9 H9B 0.84(3) . ?
O10 H10A 0.80(3) . ?
O10 H10B 0.77(3) . ?
O11 H11A 0.89(3) . ?
O11 H11B 0.72(3) . ?
O12 H12A 0.81(3) . ?
O12 C72 1.432(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.401(3) . ?
C5 C10 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(4) . ?
C11 C16 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 C22 1.403(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 C28 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 C34 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(4) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.525(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.533(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.382(4) . ?
C45 C50 1.393(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(4) . ?
C51 C56 1.387(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 C62 1.394(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(3) . ?
C63 C68 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(4) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.533(3) . ?
C70 C70 1.519(5) 2_666 ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.496(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 178.17(19) . . . . ?
P1 C17 C18 C19 176.2(2) . . . . ?
P1 C17 C22 C21 -175.30(19) . . . . ?
P1 C23 C24 C25 -179.0(2) . . . . ?
P1 C23 C28 C27 179.2(2) . . . . ?
P2 C5 C6 C7 -178.41(19) . . . . ?
P2 C5 C10 C9 177.57(19) . . . . ?
P2 C11 C12 C13 178.4(2) . . . . ?
P2 C11 C16 C15 -178.5(3) . . . . ?
P3 C45 C46 C47 177.3(3) . . . . ?
P3 C45 C50 C49 -176.8(2) . . . . ?
P3 C51 C52 C53 -175.1(2) . . . . ?
P3 C51 C56 C55 174.3(2) . . . . ?
P4 C29 C30 C31 177.5(3) . . . . ?
P4 C29 C34 C33 -176.9(2) . . . . ?
P4 C35 C36 C37 -179.1(2) . . . . ?
P4 C35 C40 C39 179.2(2) . . . . ?
P4 C41 C42 C43 170.16(18) . . . . ?
P5 C57 C58 C59 177.10(19) . . . . ?
P5 C57 C62 C61 -176.4(2) . . . . ?
P5 C63 C64 C65 178.4(2) . . . . ?
P5 C63 C68 C67 -179.1(2) . . . . ?
P5 C69 C70 C70 -179.4(2) . . . 2_666 ?
O1 P1 C1 C2 47.5(2) . . . . ?
O1 P1 C17 C18 144.8(2) . . . . ?
O1 P1 C17 C22 -39.8(2) . . . . ?
O1 P1 C23 C24 -44.5(2) . . . . ?
O1 P1 C23 C28 137.1(2) . . . . ?
O2 P2 C4 C3 68.5(2) . . . . ?
O2 P2 C5 C6 -157.5(2) . . . . ?
O2 P2 C5 C10 24.1(2) . . . . ?
O2 P2 C11 C12 167.7(2) . . . . ?
O2 P2 C11 C16 -14.3(3) . . . . ?
O3 P5 C57 C58 -24.8(2) . . . . ?
O3 P5 C57 C62 152.4(2) . . . . ?
O3 P5 C63 C64 12.8(2) . . . . ?
O3 P5 C63 C68 -168.4(2) . . . . ?
O3 P5 C69 C70 -60.7(2) . . . . ?
O4 P3 C44 C43 -52.8(2) . . . . ?
O4 P3 C45 C46 3.1(3) . . . . ?
O4 P3 C45 C50 179.9(2) . . . . ?
O4 P3 C51 C52 56.6(2) . . . . ?
O4 P3 C51 C56 -117.4(2) . . . . ?
O5 P4 C29 C30 141.1(2) . . . . ?
O5 P4 C29 C34 -41.0(2) . . . . ?
O5 P4 C35 C36 178.4(2) . . . . ?
O5 P4 C35 C40 -0.8(2) . . . . ?
O5 P4 C41 C42 39.8(2) . . . . ?
C1 P1 O1 Dy1 -129.5(6) . . . . ?
C1 P1 C17 C18 -95.1(2) . . . . ?
C1 P1 C17 C22 80.3(2) . . . . ?
C1 P1 C23 C24 -166.9(2) . . . . ?
C1 P1 C23 C28 14.7(3) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 P2 -68.8(3) . . . . ?
C4 P2 C5 C6 -30.6(2) . . . . ?
C4 P2 C5 C10 150.9(2) . . . . ?
C4 P2 C11 C12 43.0(2) . . . . ?
C4 P2 C11 C16 -139.0(2) . . . . ?
C5 P2 C4 C3 -55.5(2) . . . . ?
C5 P2 C11 C12 -72.2(2) . . . . ?
C5 P2 C11 C16 105.8(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C5 C10 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C5 1.0(4) . . . . ?
C10 C5 C6 C7 0.0(4) . . . . ?
C11 P2 C4 C3 -169.86(19) . . . . ?
C11 P2 C5 C6 82.4(2) . . . . ?
C11 P2 C5 C10 -96.1(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C17 P1 O1 Dy1 -11.5(7) . . . . ?
C17 P1 C1 C2 -72.5(2) . . . . ?
C17 P1 C23 C24 77.5(2) . . . . ?
C17 P1 C23 C28 -100.9(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C17 C22 C21 0.1(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C21 C22 C17 -1.3(4) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
C23 P1 O1 Dy1 109.2(6) . . . . ?
C23 P1 C1 C2 171.21(19) . . . . ?
C23 P1 C17 C18 21.5(2) . . . . ?
C23 P1 C17 C22 -163.13(19) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C23 C28 C27 0.8(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C29 P4 C35 C36 56.7(2) . . . . ?
C29 P4 C35 C40 -122.6(2) . . . . ?
C29 P4 C41 C42 164.45(18) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C29 C34 C33 1.1(4) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C29 -0.9(4) . . . . ?
C34 C29 C30 C31 -0.3(5) . . . . ?
C35 P4 C29 C30 -98.7(3) . . . . ?
C35 P4 C29 C34 79.2(2) . . . . ?
C35 P4 C41 C42 -80.7(2) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C35 C40 C39 0.0(4) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C40 C35 C36 C37 0.1(4) . . . . ?
C41 P4 C29 C30 17.0(3) . . . . ?
C41 P4 C29 C34 -165.1(2) . . . . ?
C41 P4 C35 C36 -60.1(2) . . . . ?
C41 P4 C35 C40 120.7(2) . . . . ?
C41 C42 C43 C44 -175.5(2) . . . . ?
C42 C43 C44 P3 -175.14(18) . . . . ?
C44 P3 C45 C46 -119.2(2) . . . . ?
C44 P3 C45 C50 57.6(3) . . . . ?
C44 P3 C51 C52 -179.3(2) . . . . ?
C44 P3 C51 C56 6.7(3) . . . . ?
C45 P3 C44 C43 68.4(2) . . . . ?
C45 P3 C51 C52 -65.1(2) . . . . ?
C45 P3 C51 C56 120.9(2) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C45 -0.5(5) . . . . ?
C50 C45 C46 C47 0.4(5) . . . . ?
C51 P3 C44 C43 -175.92(18) . . . . ?
C51 P3 C45 C46 124.7(2) . . . . ?
C51 P3 C45 C50 -58.4(3) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C51 C56 C55 0.4(4) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C54 C55 C56 -0.8(5) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C56 C51 C52 C53 -0.8(4) . . . . ?
C57 P5 O3 Dy1 -129.6(5) . . . . ?
C57 P5 C63 C64 -106.3(2) . . . . ?
C57 P5 C63 C68 72.5(2) . . . . ?
C57 P5 C69 C70 59.3(2) . . . . ?
C57 C58 C59 C60 -0.5(4) . . . . ?
C58 C57 C62 C61 0.7(4) . . . . ?
C58 C59 C60 C61 0.7(4) . . . . ?
C59 C60 C61 C62 -0.2(4) . . . . ?
C60 C61 C62 C57 -0.6(4) . . . . ?
C62 C57 C58 C59 -0.2(4) . . . . ?
C63 P5 O3 Dy1 110.5(5) . . . . ?
C63 P5 C57 C58 94.3(2) . . . . ?
C63 P5 C57 C62 -88.5(2) . . . . ?
C63 P5 C69 C70 178.60(18) . . . . ?
C63 C64 C65 C66 0.8(4) . . . . ?
C64 C63 C68 C67 -0.3(4) . . . . ?
C64 C65 C66 C67 -0.4(4) . . . . ?
C65 C66 C67 C68 -0.4(4) . . . . ?
C66 C67 C68 C63 0.7(4) . . . . ?
C68 C63 C64 C65 -0.5(4) . . . . ?
C69 P5 O3 Dy1 -10.0(5) . . . . ?
C69 P5 C57 C58 -147.27(19) . . . . ?
C69 P5 C57 C62 29.9(2) . . . . ?
C69 P5 C63 C64 135.8(2) . . . . ?
C69 P5 C63 C68 -45.4(2) . . . . ?
