####################################################################### 
# 
# 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 
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data_2
_audit_block_doi                 10.5517/ccdc.csd.cc21bmqr
_database_code_depnum_ccdc_archive 'CCDC 1887054'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.0c00616 2020
loop_
_audit_author_name
_audit_author_address
'Haipeng Wu'
; Northwest University, Xi?an , China.
China
;
_audit_update_record             
;
2018-12-23 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H69 Dy I3 N O2 P2'
_chemical_formula_sum            'C38 H69 Dy I3 N O2 P2'
_chemical_formula_weight         1177.08
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.2369(19)
_cell_length_b                   18.212(2)
_cell_length_c                   32.869(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9121.1(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1270 before and 0.0549 after correction. The Ratio of minimum to maximum transmission is 0.6385. 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    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            106727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9573
_reflns_number_total             10437
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.608
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.108
_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)+(0.0103P)²+10.9449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C33(H33), C26(H26), C7(H7), C13(H13), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18A,H18B), C38(H38A,H38B), C29(H29A,H29B), C11(H11A,
 H11B), C10(H10A,H10B), C6(H6A,H6B), C36(H36A,H36B), C34(H34A,H34B), C32(H32A,
 H32B), C37(H37A,H37B), C12(H12A,H12B), C21(H21A,H21B), C9(H9A,H9B), C4(H4A,
 H4B), C35(H35A,H35B), C22(H22A,H22B), C17(H17A,H17B), C2(H2A,H2B), C8(H8A,H8B),
  C23(H23A,H23B), C16(H16A,H16B), C14(H14A,H14B), C5(H5A,H5B), C25(H25A,H25B),
 C3(H3A,H3B), C15(H15A,H15B), C30(H30A,H30B), C31(H31A,H31B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.35523(2) 0.65676(2) 0.37368(2) 0.01357(3) Uani 1 1 d . . . . .
I3 I 0.26279(2) 0.70082(2) 0.45263(2) 0.02107(3) Uani 1 1 d . . . . .
I1 I 0.45116(2) 0.58376(2) 0.30452(2) 0.02312(3) Uani 1 1 d . . . . .
I2 I 0.35964(2) 0.80798(2) 0.33844(2) 0.02440(4) Uani 1 1 d . . . . .
P1 P 0.57170(3) 0.66701(3) 0.42463(2) 0.01546(10) Uani 1 1 d . . . . .
P2 P 0.13952(3) 0.62872(3) 0.32541(2) 0.01482(10) Uani 1 1 d . . . . .
O1 O 0.48064(9) 0.66378(8) 0.40564(4) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.22777(9) 0.63192(8) 0.34718(4) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.34206(12) 0.52984(10) 0.40216(6) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.31647(15) 0.47405(12) 0.41166(6) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.65094(13) 0.70263(11) 0.38818(6) 0.0184(4) Uani 1 1 d . . . . .
H27 H 0.669220 0.659948 0.371019 0.022 Uiso 1 1 calc R . . . .
C28 C 0.60943(15) 0.75850(13) 0.35907(7) 0.0246(5) Uani 1 1 d . . . . .
H28A H 0.558103 0.735921 0.345490 0.029 Uiso 1 1 calc R . . . .
H28B H 0.588501 0.801443 0.374785 0.029 Uiso 1 1 calc R . . . .
C18 C 0.10011(15) 0.53157(13) 0.38819(7) 0.0241(5) Uani 1 1 d . . . . .
H18A H 0.149528 0.554594 0.403013 0.029 Uiso 1 1 calc R . . . .
H18B H 0.123860 0.490327 0.371948 0.029 Uiso 1 1 calc R . . . .
C33 C 0.56708(14) 0.72264(11) 0.47065(6) 0.0179(4) Uani 1 1 d . . . . .
H33 H 0.628089 0.729544 0.481190 0.022 Uiso 1 1 calc R . . . .
C38 C 0.51217(15) 0.68250(12) 0.50334(6) 0.0219(4) Uani 1 1 d . . . . .
H38A H 0.454026 0.669685 0.491931 0.026 Uiso 1 1 calc R . . . .
H38B H 0.542063 0.636321 0.511127 0.026 Uiso 1 1 calc R . . . .
C20 C 0.28134(17) 0.40261(13) 0.42370(7) 0.0299(5) Uani 1 1 d . . . . .
H20A H 0.252437 0.379574 0.400325 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.238675 0.409227 0.445711 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.329350 0.371118 0.433148 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.60253(14) 0.57425(12) 0.43880(6) 0.0199(4) Uani 1 1 d . . . . .
H26 H 0.555786 0.556945 0.457884 0.024 Uiso 1 1 calc R . . . .
C29 C 0.67521(16) 0.78409(14) 0.32684(7) 0.0264(5) Uani 1 1 d . . . . .
H29A H 0.689730 0.742468 0.308668 0.032 Uiso 1 1 calc R . . . .
H29B H 0.648122 0.823178 0.310091 0.032 Uiso 1 1 calc R . . . .
C11 C 0.08106(16) 0.85007(12) 0.33963(8) 0.0275(5) Uani 1 1 d . . . . .
H11A H 0.068992 0.879038 0.364495 0.033 Uiso 1 1 calc R . . . .
H11B H 0.135834 0.869027 0.327294 0.033 Uiso 1 1 calc R . . . .
C10 C 0.00552(16) 0.85971(13) 0.30967(8) 0.0289(5) Uani 1 1 d . . . . .
H10A H -0.050399 0.846851 0.323248 0.035 Uiso 1 1 calc R . . . .
H10B H 0.002135 0.911808 0.301207 0.035 Uiso 1 1 calc R . . . .
C6 C 0.18358(17) 0.49787(12) 0.28803(7) 0.0267(5) Uani 1 1 d . . . . .
H6A H 0.240187 0.500909 0.302721 0.032 Uiso 1 1 calc R . . . .
H6B H 0.141023 0.472136 0.305776 0.032 Uiso 1 1 calc R . . . .
C36 C 0.45760(16) 0.80365(14) 0.53030(7) 0.0298(5) Uani 1 1 d . . . . .
H36A H 0.450904 0.833816 0.555166 0.036 Uiso 1 1 calc R . . . .
H36B H 0.398517 0.795043 0.518715 0.036 Uiso 1 1 calc R . . . .
C7 C 0.10721(13) 0.72224(11) 0.31274(6) 0.0171(4) Uani 1 1 d . . . . .
H7 H 0.158487 0.744301 0.298216 0.020 Uiso 1 1 calc R . . . .
C34 C 0.52765(17) 0.79847(12) 0.46093(7) 0.0261(5) Uani 1 1 d . . . . .
H34A H 0.567304 0.825058 0.442158 0.031 Uiso 1 1 calc R . . . .
H34B H 0.470552 0.791882 0.447028 0.031 Uiso 1 1 calc R . . . .
C32 C 0.73515(15) 0.73287(14) 0.40743(7) 0.0280(5) Uani 1 1 d . . . . .
H32A H 0.720656 0.775358 0.424969 0.034 Uiso 1 1 calc R . . . .
H32B H 0.762399 0.694579 0.424678 0.034 Uiso 1 1 calc R . . . .
C37 C 0.49987(16) 0.73057(13) 0.54111(7) 0.0264(5) Uani 1 1 d . . . . .
H37A H 0.462471 0.704419 0.561031 0.032 Uiso 1 1 calc R . . . .
H37B H 0.557642 0.739543 0.553969 0.032 Uiso 1 1 calc R . . . .
C12 C 0.09355(15) 0.76923(12) 0.35113(7) 0.0234(5) Uani 1 1 d . . . . .
H12A H 0.041242 0.751552 0.366076 0.028 Uiso 1 1 calc R . . . .
H12B H 0.145120 0.764252 0.369245 0.028 Uiso 1 1 calc R . . . .
C13 C 0.05851(13) 0.58813(12) 0.35965(6) 0.0188(4) Uani 1 1 d . . . . .
H13 H 0.037245 0.629011 0.377411 0.023 Uiso 1 1 calc R . . . .
C21 C 0.60018(16) 0.52089(12) 0.40258(7) 0.0238(5) Uani 1 1 d . . . . .
H21A H 0.544226 0.526674 0.387610 0.029 Uiso 1 1 calc R . . . .
H21B H 0.648952 0.532138 0.383678 0.029 Uiso 1 1 calc R . . . .
C9 C 0.01741(19) 0.81166(14) 0.27228(8) 0.0358(6) Uani 1 1 d . . . . .
H9A H 0.069613 0.828377 0.256920 0.043 Uiso 1 1 calc R . . . .
H9B H -0.034443 0.816845 0.254357 0.043 Uiso 1 1 calc R . . . .
C4 C 0.25849(18) 0.49305(13) 0.21960(7) 0.0308(5) Uani 1 1 d . . . . .
H4A H 0.263209 0.464645 0.194011 0.037 Uiso 1 1 calc R . . . .
H4B H 0.317614 0.495969 0.231981 0.037 Uiso 1 1 calc R . . . .
C1 C 0.15000(14) 0.57571(12) 0.27894(6) 0.0195(4) Uani 1 1 d . . . . .
H1 H 0.090864 0.571849 0.265920 0.023 Uiso 1 1 calc R . . . .
C35 C 0.51417(17) 0.84443(12) 0.49951(7) 0.0276(5) Uani 1 1 d . . . . .
H35A H 0.571911 0.855728 0.511828 0.033 Uiso 1 1 calc R . . . .
H35B H 0.485585 0.891468 0.492275 0.033 Uiso 1 1 calc R . . . .
C22 C 0.60874(17) 0.44212(13) 0.41793(7) 0.0286(5) Uani 1 1 d . . . . .
H22A H 0.609933 0.408199 0.394397 0.034 Uiso 1 1 calc R . . . .
H22B H 0.556838 0.429745 0.434703 0.034 Uiso 1 1 calc R . . . .
C17 C 0.03312(15) 0.50196(13) 0.41889(7) 0.0277(5) Uani 1 1 d . . . . .
H17A H 0.060470 0.462252 0.435091 0.033 Uiso 1 1 calc R . . . .
H17B H 0.016018 0.541784 0.437795 0.033 Uiso 1 1 calc R . . . .
C2 C 0.21236(15) 0.61531(12) 0.24931(6) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.187802 0.664032 0.242330 0.028 Uiso 1 1 calc R . . . .
H2B H 0.269892 0.623034 0.262636 0.028 Uiso 1 1 calc R . . . .
C8 C 0.02893(17) 0.73047(13) 0.28391(7) 0.0309(5) Uani 1 1 d . . . . .
H8A H -0.025000 0.712313 0.297361 0.037 Uiso 1 1 calc R . . . .
H8B H 0.038861 0.700794 0.259098 0.037 Uiso 1 1 calc R . . . .
C23 C 0.69188(19) 0.43134(14) 0.44323(8) 0.0347(6) Uani 1 1 d . . . . .
H23A H 0.692403 0.380970 0.454561 0.042 Uiso 1 1 calc R . . . .
H23B H 0.743945 0.436783 0.425468 0.042 Uiso 1 1 calc R . . . .
C16 C -0.04856(16) 0.47235(14) 0.39772(8) 0.0330(6) Uani 1 1 d . . . . .
H16A H -0.032647 0.428659 0.381390 0.040 Uiso 1 1 calc R . . . .
H16B H -0.091978 0.456944 0.418444 0.040 Uiso 1 1 calc R . . . .
C14 C -0.02315(16) 0.55712(15) 0.33835(7) 0.0313(5) Uani 1 1 d . . . . .
H14A H -0.050433 0.595724 0.321335 0.038 Uiso 1 1 calc R . . . .
H14B H -0.005974 0.515937 0.320377 0.038 Uiso 1 1 calc R . . . .
C5 C 0.19604(19) 0.45420(14) 0.24867(8) 0.0353(6) Uani 1 1 d . . . . .
H5A H 0.219635 0.404966 0.255246 0.042 Uiso 1 1 calc R . . . .
H5B H 0.138435 0.447541 0.235227 0.042 Uiso 1 1 calc R . . . .
C25 C 0.68930(17) 0.56593(13) 0.46207(7) 0.0291(5) Uani 1 1 d . . . . .
H25A H 0.690798 0.600764 0.485179 0.035 Uiso 1 1 calc R . . . .
H25B H 0.739184 0.577279 0.443824 0.035 Uiso 1 1 calc R . . . .
C3 C 0.22517(17) 0.57031(14) 0.21029(7) 0.0285(5) Uani 1 1 d . . . . .
H3A H 0.168630 0.566972 0.195564 0.034 Uiso 1 1 calc R . . . .
H3B H 0.267753 0.595657 0.192398 0.034 Uiso 1 1 calc R . . . .
C15 C -0.08949(16) 0.53000(16) 0.37013(8) 0.0355(6) Uani 1 1 d . . . . .
H15A H -0.109833 0.572019 0.386750 0.043 Uiso 1 1 calc R . . . .
H15B H -0.141121 0.508752 0.356139 0.043 Uiso 1 1 calc R . . . .
C30 C 0.75896(17) 0.81320(15) 0.34610(8) 0.0334(6) Uani 1 1 d . . . . .
H30A H 0.745565 0.858466 0.361577 0.040 Uiso 1 1 calc R . . . .
H30B H 0.801448 0.825977 0.324435 0.040 Uiso 1 1 calc R . . . .
C31 C 0.79999(16) 0.75671(15) 0.37453(8) 0.0345(6) Uani 1 1 d . . . . .
H31A H 0.852785 0.778057 0.387506 0.041 Uiso 1 1 calc R . . . .
H31B H 0.818573 0.713274 0.358601 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6975(2) 0.48666(14) 0.47794(8) 0.0385(6) Uani 1 1 d . . . . .
H24A H 0.754260 0.480802 0.492208 0.046 Uiso 1 1 calc R . . . .
H24B H 0.649907 0.476881 0.497736 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 I3 3.0595(3) . ?
Dy1 I1 3.0121(3) . ?
Dy1 I2 2.9886(3) . ?
Dy1 O1 2.1844(14) . ?
Dy1 O2 2.1760(14) . ?
Dy1 N1 2.5018(18) . ?
P1 O1 1.5224(15) . ?
P1 C27 1.821(2) . ?
P1 C33 1.822(2) . ?
P1 C26 1.814(2) . ?
P2 O2 1.5244(14) . ?
P2 C7 1.821(2) . ?
P2 C13 1.827(2) . ?
P2 C1 1.814(2) . ?
N1 C19 1.132(3) . ?
C19 C20 1.462(3) . ?
C27 C28 1.533(3) . ?
C27 C32 1.533(3) . ?
C28 C29 1.531(3) . ?
C18 C13 1.531(3) . ?
C18 C17 1.533(3) . ?
C33 C38 1.546(3) . ?
C33 C34 1.540(3) . ?
C38 C37 1.531(3) . ?
C26 C21 1.537(3) . ?
C26 C25 1.535(3) . ?
C29 C30 1.520(3) . ?
C11 C10 1.525(3) . ?
C11 C12 1.532(3) . ?
C10 C9 1.520(3) . ?
C6 C1 1.537(3) . ?
C6 C5 1.531(3) . ?
C36 C37 1.521(3) . ?
C36 C35 1.523(3) . ?
C7 C12 1.539(3) . ?
C7 C8 1.531(3) . ?
C34 C35 1.533(3) . ?
C32 C31 1.528(3) . ?
C13 C14 1.535(3) . ?
C21 C22 1.526(3) . ?
C9 C8 1.537(3) . ?
C4 C5 1.523(3) . ?
C4 C3 1.527(3) . ?
C1 C2 1.540(3) . ?
C22 C23 1.528(4) . ?
C17 C16 1.525(3) . ?
C2 C3 1.534(3) . ?
C23 C24 1.524(3) . ?
C16 C15 1.521(4) . ?
C14 C15 1.535(3) . ?
C25 C24 1.540(3) . ?
C30 C31 1.524(3) . ?

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
I1 Dy1 I3 168.321(5) . . ?
I2 Dy1 I3 95.594(7) . . ?
I2 Dy1 I1 95.923(8) . . ?
O1 Dy1 I3 88.83(4) . . ?
O1 Dy1 I1 87.96(4) . . ?
O1 Dy1 I2 96.48(4) . . ?
O1 Dy1 N1 86.81(6) . . ?
O2 Dy1 I3 89.04(4) . . ?
O2 Dy1 I1 92.24(4) . . ?
O2 Dy1 I2 93.24(4) . . ?
O2 Dy1 O1 170.21(5) . . ?
O2 Dy1 N1 83.46(6) . . ?
N1 Dy1 I3 83.57(4) . . ?
N1 Dy1 I1 85.04(4) . . ?
N1 Dy1 I2 176.60(4) . . ?
O1 P1 C27 110.39(9) . . ?
O1 P1 C33 109.06(9) . . ?
O1 P1 C26 107.77(9) . . ?
C27 P1 C33 111.96(10) . . ?
C26 P1 C27 109.21(10) . . ?
C26 P1 C33 108.33(10) . . ?
O2 P2 C7 108.06(9) . . ?
O2 P2 C13 108.80(9) . . ?
O2 P2 C1 109.75(9) . . ?
C7 P2 C13 109.67(10) . . ?
C1 P2 C7 109.21(10) . . ?
C1 P2 C13 111.29(10) . . ?
P1 O1 Dy1 175.28(9) . . ?
P2 O2 Dy1 169.47(9) . . ?
C19 N1 Dy1 163.73(18) . . ?
N1 C19 C20 178.6(3) . . ?
C28 C27 P1 111.94(15) . . ?
C32 C27 P1 114.30(15) . . ?
C32 C27 C28 111.37(18) . . ?
C29 C28 C27 111.33(19) . . ?
C13 C18 C17 111.37(18) . . ?
C38 C33 P1 109.58(14) . . ?
C34 C33 P1 109.97(14) . . ?
C34 C33 C38 110.94(18) . . ?
C37 C38 C33 111.08(18) . . ?
C21 C26 P1 112.56(15) . . ?
C25 C26 P1 116.29(16) . . ?
C25 C26 C21 110.10(18) . . ?
C30 C29 C28 111.56(19) . . ?
C10 C11 C12 111.33(19) . . ?
C9 C10 C11 111.5(2) . . ?
C5 C6 C1 110.86(19) . . ?
C37 C36 C35 110.0(2) . . ?
C12 C7 P2 111.67(14) . . ?
C8 C7 P2 116.34(15) . . ?
C8 C7 C12 110.36(18) . . ?
C35 C34 C33 111.74(18) . . ?
C31 C32 C27 110.57(19) . . ?
C36 C37 C38 111.28(19) . . ?
C11 C12 C7 110.42(18) . . ?
C18 C13 P2 111.72(15) . . ?
C18 C13 C14 111.55(18) . . ?
C14 C13 P2 114.56(15) . . ?
C22 C21 C26 109.64(18) . . ?
C10 C9 C8 111.5(2) . . ?
C5 C4 C3 110.2(2) . . ?
C6 C1 P2 110.88(15) . . ?
C6 C1 C2 110.47(18) . . ?
C2 C1 P2 109.73(15) . . ?
C36 C35 C34 111.05(19) . . ?
C21 C22 C23 111.8(2) . . ?
C16 C17 C18 111.57(19) . . ?
C3 C2 C1 110.91(18) . . ?
C7 C8 C9 109.7(2) . . ?
C24 C23 C22 111.6(2) . . ?
C15 C16 C17 111.3(2) . . ?
C15 C14 C13 109.99(19) . . ?
C4 C5 C6 111.5(2) . . ?
C26 C25 C24 109.3(2) . . ?
C4 C3 C2 111.53(19) . . ?
C16 C15 C14 111.0(2) . . ?
C29 C30 C31 111.4(2) . . ?
C30 C31 C32 111.1(2) . . ?
C23 C24 C25 111.2(2) . . ?

_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_1
_audit_block_doi                 10.5517/ccdc.csd.cc21bmpq
_database_code_depnum_ccdc_archive 'CCDC 1887053'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.0c00616 2020
loop_
_audit_author_name
_audit_author_address
'Haipeng Wu'
; Northwest University, Xian, China
China
;
_audit_update_record             
;
2020-04-12 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H99 Dy I3 O3 P3'
_chemical_formula_sum            'C62 H115 Dy I3 O5 P3'
_chemical_formula_weight         1576.64
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0855(4)
_cell_length_b                   12.1049(3)
_cell_length_c                   23.2910(7)
_cell_angle_alpha                97.557(2)
_cell_angle_beta                 90.268(2)
_cell_angle_gamma                98.507(2)
_cell_volume                     3339.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0649 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.8849. 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    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36106
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      104.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11955
_reflns_number_total             16474
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.206
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         16474
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+10.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Ternary CH refined with riding coordinates:
 C1(H1), C26(H26), C43(H43), C13(H13), C32(H32), C19(H19), C37(H37), C7(H7),
 C54(H54)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C48(H48A,H48B), C25(H25A,H25B), C42(H42A,H42B),
 C12(H12A,H12B), C8(H8A,H8B), C18(H18A,H18B), C11(H11A,H11B), C17(H17A,H17B),
 C27(H27A,H27B), C2(H2A,H2B), C38(H38A,H38B), C31(H31A,H31B), C15(H15A,H15B),
 C4(H4A,H4B), C16(H16A,H16B), C5(H5A,H5B), C20(H20A,H20B), C44(H44A,H44B),
 C3(H3A,H3B), C40(H40A,H40B), C50(H50A,H50B), C24(H24A,H24B), C30(H30A,H30B),
 C33(H33A,H33B), C47(H47A,H47B), C28(H28A,H28B), C41(H41A,H41B), C29(H29A,H29B),
  C9(H9A,H9B), C23(H23A,H23B), C49(H49A,H49B), C35(H35A,H35B), C52(H52A,H52B),
 C53(H53A,H53B), C10(H10A,H10B), C46(H46A,H46B), C45(H45A,H45B), C36(H36A,H36B),
  C39(H39A,H39B), C22(H22A,H22B), C34(H34A,H34B), C21(H21A,H21B), C51(H51A,H51B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.36314(2) 0.33877(2) 0.27484(2) 0.01199(8) Uani 1 1 d . . . . .
I1 I 0.56334(3) 0.36538(4) 0.35869(2) 0.01910(10) Uani 1 1 d . . . . .
I2 I 0.36110(4) 0.59382(3) 0.27398(2) 0.02109(11) Uani 1 1 d . . . . .
I3 I 0.15483(4) 0.27718(4) 0.19252(2) 0.02628(12) Uani 1 1 d . . . . .
P005 P 0.18911(13) 0.39975(13) 0.40133(7) 0.0151(3) Uani 1 1 d . . . . .
P006 P 0.35227(14) 0.02551(13) 0.25714(7) 0.0161(3) Uani 1 1 d . . . . .
P007 P 0.55609(14) 0.40170(13) 0.15686(7) 0.0150(3) Uani 1 1 d . . . . .
O3 O 0.2534(3) 0.3524(3) 0.35039(18) 0.0131(9) Uani 1 1 d . . . . .
O2 O 0.3651(4) 0.1539(3) 0.26547(19) 0.0168(9) Uani 1 1 d . . . . .
O1 O 0.4793(4) 0.3559(3) 0.20231(18) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.6145(5) 0.5477(5) 0.1804(3) 0.0163(13) Uani 1 1 d . . . . .
H1 H 0.549126 0.587753 0.190658 0.020 Uiso 1 1 calc R . . . .
C26 C 0.4506(6) -0.0216(5) 0.3044(3) 0.0180(13) Uani 1 1 d . . . . .
H26 H 0.434564 -0.105689 0.300718 0.022 Uiso 1 1 calc R . . . .
C43 C 0.2465(5) 0.5459(5) 0.4242(3) 0.0174(13) Uani 1 1 d . . . . .
H43 H 0.252705 0.581563 0.387769 0.021 Uiso 1 1 calc R . . . .
C13 C 0.4763(5) 0.3965(5) 0.0906(3) 0.0194(14) Uani 1 1 d . . . . .
H13 H 0.529343 0.421378 0.060354 0.023 Uiso 1 1 calc R . . . .
C32 C 0.2088(6) -0.0356(6) 0.2697(3) 0.0266(16) Uani 1 1 d . . . . .
H32 H 0.167989 -0.043840 0.231611 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6866(6) 0.5624(6) 0.2358(3) 0.0275(16) Uani 1 1 d . . . . .
H6A H 0.644501 0.523379 0.265558 0.033 Uiso 1 1 calc R . . . .
H6B H 0.754986 0.527497 0.227653 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4179(6) 0.2766(6) 0.0686(3) 0.0231(15) Uani 1 1 d . . . . .
H14A H 0.474728 0.225506 0.061741 0.028 Uiso 1 1 calc R . . . .
H14B H 0.366909 0.249031 0.098477 0.028 Uiso 1 1 calc R . . . .
C48 C 0.3655(6) 0.5618(7) 0.4488(4) 0.0350(19) Uani 1 1 d . . . . .
H48A H 0.411332 0.514883 0.423678 0.042 Uiso 1 1 calc R . . . .
H48B H 0.365301 0.538619 0.488014 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4351(6) 0.0251(6) 0.3679(3) 0.0236(15) Uani 1 1 d . . . . .
H25A H 0.443218 0.108391 0.371791 0.028 Uiso 1 1 calc R . . . .
H25B H 0.358604 -0.003333 0.379586 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3863(6) -0.0249(5) 0.1830(3) 0.0187(13) Uani 1 1 d . . . . .
H19 H 0.463251 0.014920 0.177350 0.022 Uiso 1 1 calc R . . . .
C42 C 0.0360(6) 0.4782(6) 0.3345(3) 0.0260(16) Uani 1 1 d . . . . .
H42A H 0.067017 0.555768 0.351818 0.031 Uiso 1 1 calc R . . . .
H42B H 0.081686 0.456893 0.300796 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6328(6) 0.1986(6) 0.1610(3) 0.0259(16) Uani 1 1 d . . . . .
H12A H 0.569459 0.159834 0.135352 0.031 Uiso 1 1 calc R . . . .
H12B H 0.607077 0.203772 0.201454 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7208(6) 0.3159(5) 0.0855(3) 0.0235(15) Uani 1 1 d . . . . .
H8A H 0.662046 0.287190 0.055164 0.028 Uiso 1 1 calc R . . . .
H8B H 0.752459 0.393723 0.079690 0.028 Uiso 1 1 calc R . . . .
C37 C 0.0430(5) 0.3969(6) 0.3795(3) 0.0212(14) Uani 1 1 d . . . . .
H37 H 0.001622 0.423547 0.414415 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6685(6) 0.3170(6) 0.1454(3) 0.0219(14) Uani 1 1 d . . . . .
H7 H 0.729508 0.353366 0.173865 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3896(6) 0.4775(6) 0.0984(3) 0.0218(14) Uani 1 1 d . . . . .
H18A H 0.338336 0.456585 0.129562 0.026 Uiso 1 1 calc R . . . .
H18B H 0.428344 0.555105 0.110427 0.026 Uiso 1 1 calc R . . . .
C11 C 0.7305(7) 0.1291(7) 0.1547(3) 0.0362(19) Uani 1 1 d . . . . .
H11A H 0.791667 0.164467 0.182627 0.043 Uiso 1 1 calc R . . . .
H11B H 0.704547 0.051983 0.163743 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3217(6) 0.4743(7) 0.0425(3) 0.0313(17) Uani 1 1 d . . . . .
H17A H 0.371661 0.503261 0.012543 0.038 Uiso 1 1 calc R . . . .
H17B H 0.263660 0.523946 0.049726 0.038 Uiso 1 1 calc R . . . .
C54 C 0.1913(7) 0.3128(7) 0.4586(3) 0.0336(19) Uani 1 1 d . . . . .
H54 H 0.134384 0.246593 0.443400 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5723(6) 0.0116(6) 0.2862(3) 0.0267(16) Uani 1 1 d . . . . .
H27A H 0.582082 -0.025775 0.246460 0.032 Uiso 1 1 calc R . . . .
H27B H 0.587636 0.094089 0.285658 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6770(5) 0.6094(5) 0.1336(3) 0.0212(14) Uani 1 1 d . . . . .
H2A H 0.744624 0.575117 0.122551 0.025 Uiso 1 1 calc R . . . .
H2B H 0.628159 0.602157 0.098692 0.025 Uiso 1 1 calc R . . . .
C38 C -0.0121(6) 0.2780(6) 0.3559(4) 0.0308(17) Uani 1 1 d . . . . .
H38A H -0.012916 0.229025 0.386797 0.037 Uiso 1 1 calc R . . . .
H38B H 0.032199 0.247148 0.323635 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1487(7) 0.0427(6) 0.3116(5) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.155162 0.117947 0.298570 0.060 Uiso 1 1 calc R . . . .
H31B H 0.183252 0.051632 0.350863 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3510(7) 0.2746(7) 0.0122(3) 0.0341(18) Uani 1 1 d . . . . .
H15A H 0.402837 0.296657 -0.018481 0.041 Uiso 1 1 calc R . . . .
H15B H 0.312704 0.197001 -0.000482 0.041 Uiso 1 1 calc R . . . .
C4 C 0.7801(7) 0.7502(6) 0.2134(3) 0.0336(18) Uani 1 1 d . . . . .
H4A H 0.852899 0.723723 0.205502 0.040 Uiso 1 1 calc R . . . .
H4B H 0.794976 0.831467 0.228482 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2654(6) 0.3537(8) 0.0203(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.209411 0.327641 0.048354 0.045 Uiso 1 1 calc R . . . .
H16B H 0.225876 0.353210 -0.017101 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7192(7) 0.6856(6) 0.2587(3) 0.0318(17) Uani 1 1 d . . . . .
H5A H 0.768248 0.692981 0.293546 0.038 Uiso 1 1 calc R . . . .
H5B H 0.651096 0.718633 0.270147 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3951(8) -0.1505(6) 0.1707(3) 0.0342(19) Uani 1 1 d . . . . .
H20A H 0.320271 -0.195724 0.172812 0.041 Uiso 1 1 calc R . . . .
H20B H 0.445057 -0.171093 0.200114 0.041 Uiso 1 1 calc R . . . .
C44 C 0.1743(6) 0.6164(6) 0.4641(3) 0.0293(17) Uani 1 1 d . . . . .
H44A H 0.096482 0.604305 0.448437 0.035 Uiso 1 1 calc R . . . .
H44B H 0.172955 0.592848 0.503225 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7105(7) 0.7334(6) 0.1572(3) 0.0296(17) Uani 1 1 d . . . . .
H3A H 0.642166 0.768705 0.164216 0.036 Uiso 1 1 calc R . . . .
H3B H 0.754222 0.771858 0.127746 0.036 Uiso 1 1 calc R . . . .
C40 C -0.1375(6) 0.3558(7) 0.2896(4) 0.0336(18) Uani 1 1 d . . . . .
H40A H -0.216495 0.355095 0.277869 0.040 Uiso 1 1 calc R . . . .
H40B H -0.096823 0.329664 0.254805 0.040 Uiso 1 1 calc R . . . .
C50 C 0.2763(7) 0.1700(7) 0.5049(3) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.348603 0.143370 0.510718 0.044 Uiso 1 1 calc R . . . .
H50B H 0.221117 0.104505 0.488524 0.044 Uiso 1 1 calc R . . . .
C24 C 0.3120(7) 0.0110(7) 0.1372(3) 0.0327(18) Uani 1 1 d . . . . .
H24A H 0.234344 -0.027948 0.139302 0.039 Uiso 1 1 calc R . . . .
H24B H 0.310941 0.093205 0.145076 0.039 Uiso 1 1 calc R . . . .
C30 C 0.5203(7) -0.0092(6) 0.4079(3) 0.0337(19) Uani 1 1 d . . . . .
H30A H 0.510515 0.025484 0.448161 0.040 Uiso 1 1 calc R . . . .
H30B H 0.507301 -0.092069 0.407087 0.040 Uiso 1 1 calc R . . . .
C33 C 0.1966(7) -0.1536(6) 0.2875(4) 0.0357(19) Uani 1 1 d . . . . .
H33A H 0.234312 -0.150526 0.325629 0.043 Uiso 1 1 calc R . . . .
H33B H 0.232709 -0.203643 0.258773 0.043 Uiso 1 1 calc R . . . .
C47 C 0.4148(7) 0.6872(7) 0.4517(4) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.491964 0.699452 0.468196 0.054 Uiso 1 1 calc R . . . .
H47B H 0.418523 0.708316 0.412028 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6555(7) -0.0223(6) 0.3274(3) 0.0297(17) Uani 1 1 d . . . . .
H28A H 0.732708 0.004426 0.316051 0.036 Uiso 1 1 calc R . . . .
H28B H 0.645983 -0.105451 0.324627 0.036 Uiso 1 1 calc R . . . .
C41 C -0.0855(6) 0.4752(7) 0.3141(4) 0.0360(19) Uani 1 1 d . . . . .
H41A H -0.129695 0.503245 0.347087 0.043 Uiso 1 1 calc R . . . .
H41B H -0.087341 0.525507 0.283944 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6385(7) 0.0277(6) 0.3898(3) 0.0323(18) Uani 1 1 d . . . . .
H29A H 0.692089 0.002914 0.415835 0.039 Uiso 1 1 calc R . . . .
H29B H 0.653374 0.111017 0.393233 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8131(8) 0.2415(7) 0.0794(4) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.840275 0.237081 0.039248 0.051 Uiso 1 1 calc R . . . .
H9B H 0.876666 0.277014 0.105741 0.051 Uiso 1 1 calc R . . . .
C23 C 0.3567(7) -0.0187(6) 0.0767(3) 0.0322(18) Uani 1 1 d . . . . .
H23A H 0.305510 0.000618 0.047517 0.039 Uiso 1 1 calc R . . . .
H23B H 0.430837 0.027182 0.073552 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2903(9) 0.2590(10) 0.4629(4) 0.061(3) Uani 1 1 d . . . . .
H49A H 0.354800 0.317379 0.476320 0.074 Uiso 1 1 calc R . . . .
H49B H 0.307227 0.222623 0.424042 0.074 Uiso 1 1 calc R . . . .
C35 C 0.0112(8) -0.1250(7) 0.3313(4) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.041382 -0.119940 0.371321 0.057 Uiso 1 1 calc R . . . .
H35B H -0.069165 -0.156745 0.330953 0.057 Uiso 1 1 calc R . . . .
C52 C 0.1371(8) 0.2747(7) 0.5592(4) 0.046(2) Uani 1 1 d . . . . .
H52A H 0.124559 0.316460 0.597547 0.055 Uiso 1 1 calc R . . . .
H52B H 0.072426 0.214135 0.550251 0.055 Uiso 1 1 calc R . . . .
C53 C 0.1392(7) 0.3544(7) 0.5144(3) 0.0345(19) Uani 1 1 d . . . . .
H53A H 0.061571 0.365735 0.506082 0.041 Uiso 1 1 calc R . . . .
H53B H 0.181570 0.428339 0.530626 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7741(9) 0.1233(7) 0.0932(4) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.837142 0.079268 0.089675 0.061 Uiso 1 1 calc R . . . .
H10B H 0.714001 0.085030 0.065365 0.061 Uiso 1 1 calc R . . . .
C46 C 0.3445(7) 0.7621(7) 0.4886(3) 0.038(2) Uani 1 1 d . . . . .
H46A H 0.348840 0.747999 0.529449 0.046 Uiso 1 1 calc R . . . .
H46B H 0.375044 0.842186 0.487078 0.046 Uiso 1 1 calc R . . . .
C45 C 0.2230(7) 0.7397(6) 0.4677(4) 0.0354(19) Uani 1 1 d . . . . .
H45A H 0.178500 0.784932 0.494527 0.042 Uiso 1 1 calc R . . . .
H45B H 0.217832 0.764149 0.428956 0.042 Uiso 1 1 calc R . . . .
C36 C 0.0242(7) -0.0092(7) 0.3130(5) 0.054(3) Uani 1 1 d . . . . .
H36A H -0.015277 0.040270 0.340380 0.065 Uiso 1 1 calc R . . . .
H36B H -0.010637 -0.013939 0.274054 0.065 Uiso 1 1 calc R . . . .
C39 C -0.1322(6) 0.2775(7) 0.3343(4) 0.0371(19) Uani 1 1 d . . . . .
H39A H -0.164157 0.199952 0.317349 0.044 Uiso 1 1 calc R . . . .
H39B H -0.178246 0.300328 0.367557 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3679(8) -0.1416(7) 0.0635(4) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.400833 -0.156122 0.024926 0.047 Uiso 1 1 calc R . . . .
H22B H 0.292902 -0.187775 0.062601 0.047 Uiso 1 1 calc R . . . .
C34 C 0.0722(7) -0.2013(7) 0.2912(5) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.036835 -0.212024 0.252034 0.053 Uiso 1 1 calc R . . . .
H34B H 0.065457 -0.275895 0.304957 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4425(9) -0.1756(7) 0.1096(3) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.518988 -0.133511 0.108508 0.053 Uiso 1 1 calc R . . . .
H21B H 0.447148 -0.257095 0.101056 0.053 Uiso 1 1 calc R . . . .
C51 C 0.2355(10) 0.2237(10) 0.5635(5) 0.064(3) Uani 1 1 d . U . . .
H51A H 0.220660 0.164715 0.589302 0.077 Uiso 1 1 calc R . . . .
H51B H 0.296333 0.281585 0.581790 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 I1 3.0548(5) . ?
Dy1 I2 3.0938(5) . ?
Dy1 I3 3.0973(6) . ?
Dy1 O3 2.212(4) . ?
Dy1 O2 2.223(4) . ?
Dy1 O1 2.213(4) . ?
P005 O3 1.517(4) . ?
P005 C43 1.811(6) . ?
P005 C37 1.830(6) . ?
P005 C54 1.806(7) . ?
P006 O2 1.525(4) . ?
P006 C26 1.817(7) . ?
P006 C32 1.822(7) . ?
P006 C19 1.823(6) . ?
P007 O1 1.517(4) . ?
P007 C1 1.815(6) . ?
P007 C13 1.805(7) . ?
P007 C7 1.819(7) . ?
C1 H1 1.0000 . ?
C1 C6 1.531(9) . ?
C1 C2 1.539(8) . ?
C26 H26 1.0000 . ?
C26 C25 1.534(9) . ?
C26 C27 1.544(10) . ?
C43 H43 1.0000 . ?
C43 C48 1.522(10) . ?
C43 C44 1.541(9) . ?
C13 H13 1.0000 . ?
C13 C14 1.538(9) . ?
C13 C18 1.533(9) . ?
C32 H32 1.0000 . ?
C32 C31 1.531(10) . ?
C32 C33 1.526(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.509(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.539(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C30 1.525(10) . ?
C19 H19 1.0000 . ?
C19 C20 1.530(9) . ?
C19 C24 1.536(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C37 1.538(9) . ?
C42 C41 1.535(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C7 1.526(9) . ?
C12 C11 1.544(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.534(9) . ?
C8 C9 1.530(10) . ?
C37 H37 1.0000 . ?
C37 C38 1.523(9) . ?
C7 H7 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.530(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.526(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.539(11) . ?
C54 H54 1.0000 . ?
C54 C49 1.454(11) . ?
C54 C53 1.508(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C36 1.544(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(10) . ?
C4 C3 1.526(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.547(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.513(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.524(11) . ?
C40 C39 1.505(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.539(11) . ?
C50 C51 1.548(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.531(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.511(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.535(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.521(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.525(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.505(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.505(11) . ?
C35 C34 1.499(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(10) . ?
C52 C51 1.427(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.519(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.534(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Dy1 I2 96.070(14) . . ?
I1 Dy1 I3 172.090(15) . . ?
I2 Dy1 I3 91.664(15) . . ?
O3 Dy1 I1 88.65(11) . . ?
O3 Dy1 I2 86.65(10) . . ?
O3 Dy1 I3 90.16(11) . . ?
O3 Dy1 O2 98.21(15) . . ?
O3 Dy1 O1 170.51(15) . . ?
O2 Dy1 I1 87.51(11) . . ?
O2 Dy1 I2 174.05(11) . . ?
O2 Dy1 I3 84.93(11) . . ?
O1 Dy1 I1 89.60(12) . . ?
O1 Dy1 I2 84.25(11) . . ?
O1 Dy1 I3 92.83(12) . . ?
O1 Dy1 O2 91.04(15) . . ?
O3 P005 C43 109.9(3) . . ?
O3 P005 C37 109.9(3) . . ?
O3 P005 C54 109.2(3) . . ?
C43 P005 C37 106.9(3) . . ?
C54 P005 C43 112.9(4) . . ?
C54 P005 C37 107.9(4) . . ?
O2 P006 C26 110.3(3) . . ?
O2 P006 C32 110.7(3) . . ?
O2 P006 C19 109.5(3) . . ?
C26 P006 C32 111.2(3) . . ?
C26 P006 C19 106.8(3) . . ?
C32 P006 C19 108.2(3) . . ?
O1 P007 C1 110.4(3) . . ?
O1 P007 C13 109.1(3) . . ?
O1 P007 C7 108.8(3) . . ?
C1 P007 C7 109.7(3) . . ?
C13 P007 C1 107.9(3) . . ?
C13 P007 C7 110.8(3) . . ?
P005 O3 Dy1 162.4(3) . . ?
P006 O2 Dy1 173.5(3) . . ?
P007 O1 Dy1 164.2(3) . . ?
P007 C1 H1 105.9 . . ?
C6 C1 P007 112.7(4) . . ?
C6 C1 H1 105.9 . . ?
C6 C1 C2 110.7(5) . . ?
C2 C1 P007 115.0(4) . . ?
C2 C1 H1 105.9 . . ?
P006 C26 H26 108.0 . . ?
C25 C26 P006 110.8(5) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C27 110.9(6) . . ?
C27 C26 P006 111.1(4) . . ?
C27 C26 H26 108.0 . . ?
P005 C43 H43 105.0 . . ?
C48 C43 P005 113.4(5) . . ?
C48 C43 H43 105.0 . . ?
C48 C43 C44 110.2(6) . . ?
C44 C43 P005 116.9(5) . . ?
C44 C43 H43 105.0 . . ?
P007 C13 H13 107.9 . . ?
C14 C13 P007 112.0(4) . . ?
C14 C13 H13 107.9 . . ?
C18 C13 P007 111.0(5) . . ?
C18 C13 H13 107.9 . . ?
C18 C13 C14 109.8(6) . . ?
P006 C32 H32 105.9 . . ?
C31 C32 P006 112.7(5) . . ?
C31 C32 H32 105.9 . . ?
C33 C32 P006 114.5(5) . . ?
C33 C32 H32 105.9 . . ?
C33 C32 C31 111.1(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 C1 110.8(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.0(6) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C43 C48 H48A 110.1 . . ?
C43 C48 H48B 110.1 . . ?
C43 C48 C47 108.2(7) . . ?
H48A C48 H48B 108.4 . . ?
C47 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C30 C25 C26 111.5(6) . . ?
C30 C25 H25A 109.3 . . ?
C30 C25 H25B 109.3 . . ?
P006 C19 H19 105.2 . . ?
C20 C19 P006 115.5(4) . . ?
C20 C19 H19 105.2 . . ?
C20 C19 C24 111.4(6) . . ?
C24 C19 P006 113.3(5) . . ?
C24 C19 H19 105.2 . . ?
H42A C42 H42B 108.0 . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C37 111.1(6) . . ?
H12A C12 H12B 108.0 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C7 C12 C11 111.2(6) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 C7 111.1(6) . . ?
P005 C37 H37 108.1 . . ?
C42 C37 P005 109.9(4) . . ?
C42 C37 H37 108.1 . . ?
C38 C37 P005 111.5(5) . . ?
C38 C37 C42 110.9(6) . . ?
C38 C37 H37 108.1 . . ?
P007 C7 H7 105.9 . . ?
C12 C7 P007 111.2(5) . . ?
C12 C7 C8 112.4(5) . . ?
C12 C7 H7 105.9 . . ?
C8 C7 P007 114.7(5) . . ?
C8 C7 H7 105.9 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 C13 111.6(6) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C12 110.3(7) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 C16 111.1(6) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
P005 C54 H54 101.1 . . ?
C49 C54 P005 116.3(6) . . ?
C49 C54 H54 101.1 . . ?
C49 C54 C53 117.2(7) . . ?
C53 C54 P005 115.8(5) . . ?
C53 C54 H54 101.1 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.4(6) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.4(6) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.1(6) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C32 C31 C36 108.7(7) . . ?
H31A C31 H31B 108.3 . . ?
C36 C31 H31A 110.0 . . ?
C36 C31 H31B 110.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.2(6) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.9(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 C17 110.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C6 C5 C4 111.4(6) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C19 C20 C21 109.0(6) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 C43 109.1(6) . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C2 C3 C4 112.4(6) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C39 C40 C41 110.2(7) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49 C50 C51 108.8(7) . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 C19 110.1(6) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 C25 111.1(6) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 C34 110.0(6) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 C48 111.5(7) . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.1(6) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 C42 110.8(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C30 C29 C28 110.7(7) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.8(7) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 112.4(6) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C54 C49 C50 112.7(8) . . ?
C54 C49 H49A 109.0 . . ?
C54 C49 H49B 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.5(7) . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C51 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C51 C52 C53 115.5(7) . . ?
C54 C53 C52 113.3(6) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 C11 109.5(7) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C45 C46 C47 111.2(6) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C44 C45 C46 112.0(6) . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C31 C36 H36A 109.3 . . ?
C31 C36 H36B 109.3 . . ?
C35 C36 C31 111.4(8) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 C38 112.2(6) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C23 C22 C21 110.4(7) . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 C33 112.1(7) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 C20 110.8(7) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
C52 C51 C50 114.6(9) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.973 0.000 494.3 75.7 ?
2 0.000 0.000 0.500 70.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form 

_vrf_PLAT910_1                   
;
PROBLEM: _ Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: The missing reflections  
that are below Theta (min) value have been omitted from the refinement. 
The FCF reflections are caused by partial obscurity of the beam stop 
and due to overflow reflections which are not automatically excluded 
by the Bruker APEX II software. Sufficient unique reflections were obtained 
to yield a fully refined structure with 99.0 % data completeness. 
These reflections do not adversely impact the level of completeness, 
either for the Laue-equivalent data or for the crystal-class-equivalent data.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.010 0.000 459 174 ' '
2 0.000 0.000 0.500 60 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


