#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:18:02 +0100 (jue 07 de ene de 2021) $
#$Revision: 260749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705715.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_7705715
loop_
_publ_author_name
'Koehne, Ingo'
'Lik, Artur'
'Gerstel, Miriam'
'Bruhn, Clemens'
'Reithmaier, Johann Peter'
'Benyoucef, Mohamed'
'Pietschnig, Rudolf'
_publ_section_title
;
 Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy,
 Er) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16683
_journal_page_last               16692
_journal_paper_doi               10.1039/d0dt03047c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H50 Br3 Cl3 Dy F12 O10 P3'
_chemical_formula_weight         1508.28
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.663(7)
_cell_angle_beta                 110.117(6)
_cell_angle_gamma                91.210(8)
_cell_formula_units_Z            2
_cell_length_a                   13.4866(11)
_cell_length_b                   14.6216(17)
_cell_length_c                   16.3342(12)
_cell_measurement_reflns_used    24206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.44
_cell_volume                     2792.5(5)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Mercury (P. A. Wood et al., 2020)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19255
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_min         1.438
_diffrn_source                   'Genix Mo HF'
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0597
_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)+(0.0251P)²+30.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7266
_reflns_number_total             10468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           i3070
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_database_code               7705715
_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_min   0.532
_shelx_estimated_absorpt_t_max   0.928
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
C1 C 0.8598(7) 0.7325(7) 0.5817(6) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.814048 0.693589 0.598010 0.053 Uiso 1 1 calc R U . . .
H1B H 0.895840 0.685639 0.545551 0.053 Uiso 1 1 calc R U . . .
F1 F 1.0736(4) 0.7922(5) 0.6037(4) 0.0562(16) Uani 1 1 d . . . . .
Br1 Br 1.20726(9) 1.01343(9) 0.95896(8) 0.0608(3) Uani 1 1 d . . . . .
O1 O 0.6870(4) 0.7132(5) 0.4285(4) 0.0375(15) Uani 1 1 d . . . . .
P1 P 0.77646(18) 0.78727(19) 0.50778(16) 0.0356(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5971(2) 0.6277(2) 0.18891(17) 0.0577(7) Uani 1 1 d . . . . .
Dy1 Dy 0.52668(3) 0.62961(3) 0.31809(3) 0.03188(12) Uani 1 1 d . . . . .
C2 C 0.9443(7) 0.8046(7) 0.6722(6) 0.036(2) Uani 1 1 d . . . . .
F2 F 1.2226(4) 0.9124(5) 0.7667(4) 0.0627(17) Uani 1 1 d . . . . .
Br2 Br 0.59193(10) -0.11866(9) 0.22846(9) 0.0651(3) Uani 1 1 d . . . . .
O2 O 0.8465(5) 0.8417(5) 0.4754(4) 0.0414(15) Uani 1 1 d . . . . .
P2 P 0.59275(18) 0.37820(19) 0.28268(16) 0.0354(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4349(2) 0.78322(19) 0.3373(2) 0.0573(7) Uani 1 1 d . . . . .
C3 C 1.0457(7) 0.8304(7) 0.6796(6) 0.040(2) Uani 1 1 d . . . . .
F3 F 0.9710(5) 0.9483(5) 0.9108(4) 0.0604(17) Uani 1 1 d . . . . .
Br3 Br -0.21410(9) 0.13481(10) -0.12872(8) 0.0657(4) Uani 1 1 d . . . . .
O3 O 0.7435(5) 0.8701(5) 0.5784(4) 0.0381(15) Uani 1 1 d . . . . .
P3 P 0.25684(17) 0.47871(18) 0.16130(16) 0.0328(5) Uani 1 1 d . . . . .
Cl3 Cl 0.67186(17) 0.56027(19) 0.59217(15) 0.0413(5) Uani 1 1 d . . . . .
C4 C 1.1241(7) 0.8931(8) 0.7634(7) 0.043(2) Uani 1 1 d . . . . .
F4 F 0.8242(4) 0.8237(5) 0.7505(4) 0.0511(15) Uani 1 1 d . . . . .
O4 O 0.5862(5) 0.4840(4) 0.3090(4) 0.0411(15) Uani 1 1 d . . . . .
C5 C 1.1010(7) 0.9326(7) 0.8416(7) 0.042(2) Uani 1 1 d . . . . .
F5 F 0.7138(4) 0.2514(4) 0.4509(4) 0.0520(15) Uani 1 1 d . . . . .
O5 O 0.7104(4) 0.3595(5) 0.2980(4) 0.0361(14) Uani 1 1 d . . . . .
C6 C 0.9981(8) 0.9102(8) 0.8356(7) 0.047(2) Uani 1 1 d . . . . .
F6 F 0.7359(5) 0.0612(5) 0.3998(4) 0.0600(17) Uani 1 1 d . . . . .
O6 O 0.5252(5) 0.3111(5) 0.1788(4) 0.0395(15) Uani 1 1 d . . . . .
C7 C 0.9219(7) 0.8471(7) 0.7520(6) 0.038(2) Uani 1 1 d . . . . .
F7 F 0.4151(5) -0.0201(5) 0.1343(4) 0.0627(17) Uani 1 1 d . . . . .
O7 O 0.3666(4) 0.5324(4) 0.2256(4) 0.0338(14) Uani 1 1 d . . . . .
C8 C 0.8488(8) 0.8037(8) 0.3787(7) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.773920 0.787431 0.331062 0.052 Uiso 1 1 calc R U . . .
F8 F 0.3890(4) 0.1684(4) 0.1893(4) 0.0513(14) Uani 1 1 d . . . . .
O8 O 0.2282(4) 0.4637(5) 0.0565(4) 0.0358(14) Uani 1 1 d . . . . .
C9 C 0.9086(10) 0.8881(9) 0.3737(9) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.904402 0.871323 0.308826 0.101 Uiso 1 1 calc R U . . .
H9B H 0.983754 0.900161 0.416052 0.101 Uiso 1 1 calc R U . . .
H9C H 0.876808 0.947780 0.392935 0.101 Uiso 1 1 calc R U . . .
F9 F 0.0592(4) 0.3429(4) 0.2041(3) 0.0450(13) Uani 1 1 d . . . . .
O9 O 0.1678(4) 0.5301(5) 0.1897(4) 0.0352(14) Uani 1 1 d . . . . .
C10 C 0.9002(10) 0.7133(9) 0.3618(9) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.907342 0.693418 0.300433 0.098 Uiso 1 1 calc R U . . .
H10B H 0.855849 0.659528 0.362094 0.098 Uiso 1 1 calc R U . . .
H10C H 0.971174 0.727413 0.411737 0.098 Uiso 1 1 calc R U . . .
F10 F -0.1360(4) 0.2501(5) 0.0830(4) 0.0516(14) Uani 1 1 d . . . . .
O10 O 0.4951(6) 0.6084(5) 0.4424(5) 0.0395(16) Uani 1 1 d . . . . .
H1O H 0.441(9) 0.575(8) 0.438(7) 0.05(3) Uiso 1 1 d . . . . .
H2O H 0.549(7) 0.613(6) 0.486(6) 0.02(2) Uiso 1 1 d . . . . .
F11 F -0.0066(5) 0.1474(4) -0.1640(4) 0.0525(15) Uani 1 1 d . . . . .
C11 C 0.6765(7) 0.9415(7) 0.5529(6) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.642039 0.918475 0.482664 0.047 Uiso 1 1 calc R U . . .
F12 F 0.1868(4) 0.2438(4) -0.0430(4) 0.0448(13) Uani 1 1 d . . . . .
C12 C 0.7469(9) 1.0389(7) 0.5921(7) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.799989 1.032863 0.562671 0.075 Uiso 1 1 calc R U . . .
H12B H 0.783701 1.059316 0.660517 0.075 Uiso 1 1 calc R U . . .
H12C H 0.703462 1.088659 0.578962 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5444(7) 0.3243(7) 0.3469(6) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.586065 0.359757 0.415256 0.049 Uiso 1 1 calc R U . . .
H14B H 0.468672 0.332413 0.334943 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5920(7) 0.9420(8) 0.5940(7) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.547658 0.992168 0.583832 0.071 Uiso 1 1 calc R U . . .
H13B H 0.626493 0.957428 0.661879 0.071 Uiso 1 1 calc R U . . .
H13C H 0.547001 0.876644 0.563041 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5525(7) 0.2182(7) 0.3203(6) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.6385(8) 0.1845(8) 0.3724(6) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.6497(8) 0.0874(8) 0.3469(7) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.5780(8) 0.0146(8) 0.2671(7) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.4903(8) 0.0461(8) 0.2148(7) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.4786(7) 0.1439(8) 0.2419(7) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.8024(7) 0.4388(7) 0.3504(6) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.779121 0.502209 0.346947 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8813(8) 0.4119(9) 0.3026(8) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.846673 0.401911 0.235972 0.087 Uiso 1 1 calc R U . . .
H22B H 0.905952 0.350750 0.307440 0.087 Uiso 1 1 calc R U . . .
H22C H 0.942596 0.465580 0.333432 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8456(8) 0.4492(8) 0.4524(7) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.790062 0.465743 0.478703 0.081 Uiso 1 1 calc R U . . .
H23B H 0.907912 0.502002 0.488572 0.081 Uiso 1 1 calc R U . . .
H23C H 0.866843 0.386600 0.455975 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2394(7) 0.3541(7) 0.1527(6) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.293624 0.319694 0.131151 0.043 Uiso 1 1 calc R U . . .
H27B H 0.251604 0.354283 0.216097 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5868(9) 0.2146(9) 0.0600(8) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.526695 0.161082 0.035867 0.096 Uiso 1 1 calc R U . . .
H26B H 0.646615 0.205833 0.110141 0.096 Uiso 1 1 calc R U . . .
H26C H 0.609475 0.212902 0.008663 0.096 Uiso 1 1 calc R U . . .
C25 C 0.4595(8) 0.3320(9) 0.0324(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.477903 0.339284 -0.018293 0.086 Uiso 1 1 calc R U . . .
H25B H 0.437855 0.393280 0.065711 0.086 Uiso 1 1 calc R U . . .
H25C H 0.400343 0.276882 0.005321 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5529(8) 0.3119(7) 0.0988(6) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.614378 0.366204 0.122945 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1285(7) 0.2973(7) 0.0850(6) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.0451(7) 0.2958(7) 0.1131(6) 0.040(2) Uani 1 1 d . . . . .
C30 C -0.0567(7) 0.2476(7) 0.0513(6) 0.040(2) Uani 1 1 d . . . . .
C31 C -0.0763(7) 0.1971(7) -0.0437(7) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.0073(8) 0.1968(7) -0.0733(6) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.1087(7) 0.2466(7) -0.0093(6) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.2072(7) 0.5419(8) 0.0191(7) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.180859 0.595319 0.060584 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3050(10) 0.5836(13) 0.0180(12) 0.106(6) Uani 1 1 d . . . . .
H35A H 0.325932 0.534202 -0.029097 0.159 Uiso 1 1 calc R U . . .
H35B H 0.361973 0.602809 0.080507 0.159 Uiso 1 1 calc R U . . .
H35C H 0.293139 0.642104 0.001970 0.159 Uiso 1 1 calc R U . . .
C37 C 0.1826(7) 0.6126(7) 0.2804(6) 0.039(2) Uani 1 1 d . . . . .
H37 H 0.259882 0.629610 0.322856 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1206(13) 0.4953(11) -0.0764(9) 0.103(6) Uani 1 1 d . . . . .
H36A H 0.098932 0.546050 -0.102184 0.154 Uiso 1 1 calc R U . . .
H36B H 0.058981 0.464220 -0.071328 0.154 Uiso 1 1 calc R U . . .
H36C H 0.146917 0.444834 -0.118269 0.154 Uiso 1 1 calc R U . . .
C39 C 0.1186(7) 0.5767(8) 0.3245(6) 0.041(2) Uani 1 1 d . . . . .
H39A H 0.043615 0.556169 0.280959 0.062 Uiso 1 1 calc R U . . .
H39B H 0.123602 0.630121 0.383271 0.062 Uiso 1 1 calc R U . . .
H39C H 0.146465 0.520219 0.338248 0.062 Uiso 1 1 calc R U . . .
C38 C 0.1469(8) 0.6990(8) 0.2571(8) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.072798 0.680377 0.211480 0.081 Uiso 1 1 calc R U . . .
H38B H 0.193163 0.719703 0.229748 0.081 Uiso 1 1 calc R U . . .
H38C H 0.151092 0.753875 0.314695 0.081 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2 C1 P1 115.1(7) . . ?
C2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
P1 O1 Dy1 165.8(4) . . ?
O1 P1 O3 115.2(4) . . ?
O1 P1 O2 113.4(4) . . ?
O3 P1 O2 105.4(4) . . ?
O1 P1 C1 111.2(4) . . ?
O3 P1 C1 101.9(4) . . ?
O2 P1 C1 108.9(4) . . ?
O1 Dy1 O7 169.6(2) . . ?
O1 Dy1 O4 90.3(2) . . ?
O7 Dy1 O4 83.9(2) . . ?
O1 Dy1 O10 84.9(2) . . ?
O7 Dy1 O10 85.6(2) . . ?
O4 Dy1 O10 79.8(2) . . ?
O1 Dy1 Cl2 94.63(17) . . ?
O7 Dy1 Cl2 89.85(16) . . ?
O4 Dy1 Cl2 169.89(18) . . ?
O10 Dy1 Cl2 91.78(19) . . ?
O1 Dy1 Cl1 89.04(17) . . ?
O7 Dy1 Cl1 99.31(16) . . ?
O4 Dy1 Cl1 87.85(18) . . ?
O10 Dy1 Cl1 166.23(18) . . ?
Cl2 Dy1 Cl1 101.05(10) . . ?
C3 C2 C7 116.6(8) . . ?
C3 C2 C1 122.6(9) . . ?
C7 C2 C1 120.8(8) . . ?
C8 O2 P1 123.9(6) . . ?
O4 P2 O6 115.6(4) . . ?
O4 P2 O5 111.2(4) . . ?
O6 P2 O5 105.5(3) . . ?
O4 P2 C14 112.9(4) . . ?
O6 P2 C14 102.6(4) . . ?
O5 P2 C14 108.4(4) . . ?
F1 C3 C2 120.1(8) . . ?
F1 C3 C4 117.4(8) . . ?
C2 C3 C4 122.5(9) . . ?
C11 O3 P1 123.9(5) . . ?
O7 P3 O9 113.4(3) . . ?
O7 P3 O8 114.7(3) . . ?
O9 P3 O8 105.7(3) . . ?
O7 P3 C27 112.1(4) . . ?
O9 P3 C27 108.6(4) . . ?
O8 P3 C27 101.6(4) . . ?
F2 C4 C5 120.5(9) . . ?
F2 C4 C3 119.5(9) . . ?
C5 C4 C3 119.9(9) . . ?
P2 O4 Dy1 163.2(4) . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 Br1 121.4(7) . . ?
C6 C5 Br1 119.7(7) . . ?
C21 O5 P2 123.0(6) . . ?
F3 C6 C7 118.8(9) . . ?
F3 C6 C5 121.1(9) . . ?
C7 C6 C5 120.1(9) . . ?
C24 O6 P2 122.7(6) . . ?
F4 C7 C6 118.1(9) . . ?
F4 C7 C2 119.9(8) . . ?
C6 C7 C2 121.9(9) . . ?
P3 O7 Dy1 172.9(4) . . ?
C10 C8 O2 110.8(8) . . ?
C10 C8 C9 112.8(9) . . ?
O2 C8 C9 105.2(8) . . ?
C10 C8 H8 109.3 . . ?
O2 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C34 O8 P3 125.2(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 O9 P3 126.6(5) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Dy1 O10 H1O 125(7) . . ?
Dy1 O10 H2O 114(6) . . ?
H1O O10 H2O 116(9) . . ?
O3 C11 C12 107.9(8) . . ?
O3 C11 C13 105.2(7) . . ?
C12 C11 C13 114.1(8) . . ?
O3 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C11 H11 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C14 P2 112.2(6) . . ?
C15 C14 H14A 109.2 . . ?
P2 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
P2 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C15 C16 114.1(9) . . ?
C20 C15 C14 123.8(8) . . ?
C16 C15 C14 122.0(8) . . ?
F5 C16 C17 118.7(8) . . ?
F5 C16 C15 118.4(9) . . ?
C17 C16 C15 122.9(9) . . ?
F6 C17 C16 119.3(9) . . ?
F6 C17 C18 118.2(9) . . ?
C16 C17 C18 122.5(9) . . ?
C17 C18 C19 115.7(10) . . ?
C17 C18 Br2 123.8(8) . . ?
C19 C18 Br2 120.5(8) . . ?
F7 C19 C20 118.3(9) . . ?
F7 C19 C18 120.3(10) . . ?
C20 C19 C18 121.4(9) . . ?
F8 C20 C19 118.1(9) . . ?
F8 C20 C15 118.7(9) . . ?
C19 C20 C15 123.2(9) . . ?
O5 C21 C22 106.9(8) . . ?
O5 C21 C23 108.5(8) . . ?
C22 C21 C23 113.8(8) . . ?
O5 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C27 P3 112.7(6) . . ?
C28 C27 H27A 109.1 . . ?
P3 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
P3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C24 O6 107.8(8) . . ?
C25 C24 C26 115.2(9) . . ?
O6 C24 C26 106.5(8) . . ?
C25 C24 H24 109.1 . . ?
O6 C24 H24 109.1 . . ?
C26 C24 H24 109.1 . . ?
C29 C28 C33 117.2(8) . . ?
C29 C28 C27 122.4(8) . . ?
C33 C28 C27 120.3(8) . . ?
F9 C29 C28 120.2(8) . . ?
F9 C29 C30 117.1(8) . . ?
C28 C29 C30 122.7(9) . . ?
F10 C30 C29 120.0(8) . . ?
F10 C30 C31 120.3(8) . . ?
C29 C30 C31 119.8(9) . . ?
C32 C31 C30 118.4(9) . . ?
C32 C31 Br3 121.3(7) . . ?
C30 C31 Br3 120.3(7) . . ?
F11 C32 C31 120.8(9) . . ?
F11 C32 C33 118.7(9) . . ?
C31 C32 C33 120.4(9) . . ?
F12 C33 C28 121.1(8) . . ?
F12 C33 C32 117.4(8) . . ?
C28 C33 C32 121.5(9) . . ?
C35 C34 O8 109.8(8) . . ?
C35 C34 C36 113.6(11) . . ?
O8 C34 C36 106.3(8) . . ?
C35 C34 H34 109.0 . . ?
O8 C34 H34 109.0 . . ?
C36 C34 H34 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C37 C39 113.7(8) . . ?
C38 C37 O9 106.9(7) . . ?
C39 C37 O9 106.9(7) . . ?
C38 C37 H37 109.7 . . ?
C39 C37 H37 109.7 . . ?
O9 C37 H37 109.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
C1 C2 1.512(12) . ?
C1 P1 1.775(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
F1 C3 1.354(11) . ?
Br1 C5 1.888(10) . ?
O1 P1 1.479(6) . ?
O1 Dy1 2.251(5) . ?
P1 O3 1.544(6) . ?
P1 O2 1.555(7) . ?
Cl1 Dy1 2.587(3) . ?
Dy1 O7 2.253(6) . ?
Dy1 O4 2.265(6) . ?
Dy1 O10 2.331(7) . ?
Dy1 Cl2 2.561(2) . ?
C2 C3 1.363(13) . ?
C2 C7 1.372(13) . ?
F2 C4 1.331(10) . ?
Br2 C18 1.861(11) . ?
O2 C8 1.490(11) . ?
P2 O4 1.465(6) . ?
P2 O6 1.548(6) . ?
P2 O5 1.564(6) . ?
P2 C14 1.783(9) . ?
C3 C4 1.382(13) . ?
F3 C6 1.336(11) . ?
Br3 C31 1.864(9) . ?
O3 C11 1.472(10) . ?
P3 O7 1.487(6) . ?
P3 O9 1.548(6) . ?
P3 O8 1.550(6) . ?
P3 C27 1.781(9) . ?
C4 C5 1.349(14) . ?
F4 C7 1.344(10) . ?
C5 C6 1.382(14) . ?
F5 C16 1.345(10) . ?
O5 C21 1.458(10) . ?
C6 C7 1.371(13) . ?
F6 C17 1.344(10) . ?
O6 C24 1.480(10) . ?
F7 C19 1.356(11) . ?
C8 C10 1.489(14) . ?
C8 C9 1.501(15) . ?
C8 H8 1.0000 . ?
F8 C20 1.359(10) . ?
O8 C34 1.466(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F9 C29 1.341(10) . ?
O9 C37 1.489(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F10 C30 1.336(10) . ?
O10 H1O 0.83(11) . ?
O10 H2O 0.81(9) . ?
F11 C32 1.341(10) . ?
C11 C12 1.491(13) . ?
C11 C13 1.507(13) . ?
C11 H11 1.0000 . ?
F12 C33 1.342(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.474(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C20 1.381(13) . ?
C15 C16 1.398(13) . ?
C16 C17 1.359(14) . ?
C17 C18 1.370(14) . ?
C18 C19 1.394(14) . ?
C19 C20 1.371(14) . ?
C21 C22 1.505(13) . ?
C21 C23 1.512(13) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 C28 1.521(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C24 1.492(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C24 1.466(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24 1.0000 . ?
C28 C29 1.356(13) . ?
C28 C33 1.376(13) . ?
C29 C30 1.380(12) . ?
C30 C31 1.388(13) . ?
C31 C32 1.369(13) . ?
C32 C33 1.390(13) . ?
C34 C35 1.449(15) . ?
C34 C36 1.491(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.487(13) . ?
C37 C39 1.487(12) . ?
C37 H37 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
