#------------------------------------------------------------------------------
#$Date: 2019-12-17 10:04:52 +0200 (Tue, 17 Dec 2019) $
#$Revision: 245247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556609.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_1556609
loop_
_publ_author_name
'Langley, S.K.'
'Vignesh, K.R.'
'Holton, K.'
'Benjamin, S.'
'Hix, G.B.'
'Phonsri, W.'
'Moubaraki, B.'
'Murray, K.S.'
'Rajaraman, G.'
_publ_section_title
;
 Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide
 Ligands: Controlling the Coordination Environment and Magnetic Anisotropy
;
_journal_name_full               Inorganics
_journal_page_first              61
_journal_paper_doi               10.3390/inorganics6020061
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C55.5 H48 Cl3 Dy O3.5 P3'
_chemical_formula_weight         1132.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.684(4)
_cell_length_b                   15.211(3)
_cell_length_c                   34.082(7)
_cell_measurement_reflns_used    8988
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.11
_cell_volume                     10150(4)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            167503
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         24163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+21.3494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                23070
_reflns_number_total             24163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3_-__Dy_OPPh3_3Cl3_.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10150(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C55.50 H48 Cl3 Dy O3.50 P3'
_cod_database_code               1556609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.059428(5) 0.512710(7) 0.359454(3) 0.01286(3) Uani 1 1 d . . .
Dy2 Dy 0.432939(5) 0.671233(7) 0.129794(3) 0.01237(3) Uani 1 1 d . . .
Cl1 Cl 0.10495(4) 0.51246(5) 0.43485(2) 0.02984(15) Uani 1 1 d . . .
Cl2 Cl 0.13587(3) 0.37751(4) 0.34632(2) 0.02535(13) Uani 1 1 d . . .
Cl3 Cl 0.00537(4) 0.51992(5) 0.285533(19) 0.02661(14) Uani 1 1 d . . .
Cl4 Cl 0.48068(3) 0.67684(4) 0.204710(18) 0.02250(12) Uani 1 1 d . . .
Cl5 Cl 0.31447(3) 0.73263(5) 0.14355(2) 0.03212(16) Uani 1 1 d . . .
Cl6 Cl 0.41416(4) 0.66526(5) 0.051809(19) 0.02935(15) Uani 1 1 d . . .
P1 P 0.19889(3) 0.66183(4) 0.335257(18) 0.01484(12) Uani 1 1 d . . .
P2 P -0.04313(3) 0.71115(4) 0.383181(19) 0.01683(12) Uani 1 1 d . . .
P3 P -0.09407(3) 0.37539(4) 0.368443(19) 0.01546(12) Uani 1 1 d . . .
P4 P 0.36003(3) 0.44714(4) 0.121268(18) 0.01572(12) Uani 1 1 d . . .
P5 P 0.60165(3) 0.56728(4) 0.136930(18) 0.01392(11) Uani 1 1 d . . .
P6 P 0.48939(3) 0.89409(4) 0.105671(18) 0.01521(12) Uani 1 1 d . . .
O1 O 0.14501(9) 0.59774(12) 0.34444(6) 0.0200(4) Uani 1 1 d . . .
O1' O 0.1946(5) 0.1778(6) 0.4711(2) 0.076(2) Uani 0.50 1 d P A 1
O1S O 0.1432(7) 0.1318(6) 0.4627(2) 0.100(3) Uani 0.50 1 d P B 2
O2 O 0.00419(9) 0.64056(12) 0.37172(6) 0.0206(4) Uani 1 1 d . . .
O3 O -0.02994(9) 0.43025(12) 0.37175(6) 0.0205(4) Uani 1 1 d . . .
O4 O 0.39809(9) 0.53003(12) 0.13330(6) 0.0200(4) Uani 1 1 d . . .
O5 O 0.53633(9) 0.61298(11) 0.12238(5) 0.0163(3) Uani 1 1 d . . .
O6 O 0.47430(10) 0.80758(11) 0.12416(5) 0.0191(4) Uani 1 1 d . . .
C1 C 0.24469(12) 0.62292(16) 0.29611(7) 0.0168(5) Uani 1 1 d . . .
C1S C 0.1791(17) 0.166(2) 0.3995(10) 0.047(4) Uani 0.50 1 d P B 2
H1S1 H 0.2171 0.1318 0.4079 0.070 Uiso 0.50 1 d P C 2
H1S2 H 0.1918 0.2257 0.3910 0.070 Uiso 0.50 1 d P D 2
H1S3 H 0.1499 0.1389 0.3773 0.070 Uiso 0.50 1 d P E 2
C2 C 0.24648(13) 0.53263(17) 0.28845(8) 0.0204(5) Uani 1 1 d . . .
H2 H 0.2236 0.4925 0.3039 0.025 Uiso 1 1 calc R . .
C2S C 0.0850(17) 0.243(2) 0.4377(10) 0.093(10) Uani 0.50 1 d P B 2
H2S1 H 0.0503 0.2399 0.4149 0.139 Uiso 0.50 1 calc PR B 2
H2S2 H 0.1077 0.3008 0.4379 0.139 Uiso 0.50 1 calc PR B 2
H2S3 H 0.0631 0.2363 0.4620 0.139 Uiso 0.50 1 calc PR B 2
C3 C 0.28214(15) 0.50220(19) 0.25785(9) 0.0251(6) Uani 1 1 d . . .
H3 H 0.2835 0.4410 0.2524 0.030 Uiso 1 1 calc R . .
C3' C -0.17035(17) 0.2468(2) 0.45946(9) 0.0315(6) Uani 1 1 d . . .
H3' H -0.2061 0.2065 0.4630 0.038 Uiso 1 1 calc R . .
C3S C 0.1315(8) 0.1793(10) 0.4352(5) 0.053(4) Uani 0.50 1 d P B 2
C4 C 0.31569(14) 0.5613(2) 0.23538(8) 0.0245(5) Uani 1 1 d . . .
H4 H 0.3400 0.5400 0.2147 0.029 Uiso 1 1 calc R . .
C5 C 0.31408(14) 0.6507(2) 0.24284(8) 0.0240(5) Uani 1 1 d . . .
H5 H 0.3372 0.6905 0.2273 0.029 Uiso 1 1 calc R . .
C6 C 0.27845(14) 0.68174(17) 0.27312(8) 0.0203(5) Uani 1 1 d . . .
H6 H 0.2770 0.7431 0.2783 0.024 Uiso 1 1 calc R . .
C7 C 0.25795(13) 0.68143(16) 0.37806(7) 0.0168(5) Uani 1 1 d . . .
C8 C 0.23159(14) 0.6917(2) 0.41420(8) 0.0252(5) Uani 1 1 d . . .
H8 H 0.1838 0.6868 0.4158 0.030 Uiso 1 1 calc R . .
C9 C 0.27539(16) 0.7090(2) 0.44783(9) 0.0319(7) Uani 1 1 d . . .
H9 H 0.2573 0.7166 0.4724 0.038 Uiso 1 1 calc R . .
C10 C 0.34570(15) 0.7152(2) 0.44595(8) 0.0278(6) Uani 1 1 d . . .
H10 H 0.3754 0.7276 0.4691 0.033 Uiso 1 1 calc R . .
C11 C 0.37186(15) 0.7033(2) 0.41021(8) 0.0265(6) Uani 1 1 d . . .
H11 H 0.4197 0.7071 0.4088 0.032 Uiso 1 1 calc R . .
C12 C 0.32838(14) 0.68588(19) 0.37622(8) 0.0233(5) Uani 1 1 d . . .
H12 H 0.3467 0.6770 0.3518 0.028 Uiso 1 1 calc R . .
C13 C 0.16181(13) 0.76541(16) 0.31961(7) 0.0172(5) Uani 1 1 d . . .
C14 C 0.18690(14) 0.84485(18) 0.33513(9) 0.0243(5) Uani 1 1 d . . .
H14 H 0.2248 0.8453 0.3548 0.029 Uiso 1 1 calc R . .
C15 C 0.15685(15) 0.92358(19) 0.32210(10) 0.0286(6) Uani 1 1 d . . .
H15 H 0.1738 0.9777 0.3331 0.034 Uiso 1 1 calc R . .
C16 C 0.10181(15) 0.9233(2) 0.29292(9) 0.0279(6) Uani 1 1 d . . .
H16 H 0.0816 0.9771 0.2836 0.033 Uiso 1 1 calc R . .
C17 C 0.07678(15) 0.8443(2) 0.27758(9) 0.0283(6) Uani 1 1 d . . .
H17 H 0.0396 0.8441 0.2575 0.034 Uiso 1 1 calc R . .
C18 C 0.10536(14) 0.76511(19) 0.29120(8) 0.0231(5) Uani 1 1 d . . .
H18 H 0.0866 0.7110 0.2812 0.028 Uiso 1 1 calc R . .
C19 C 0.00006(13) 0.79624(18) 0.41302(8) 0.0207(5) Uani 1 1 d . . .
C20 C -0.01702(17) 0.8182(2) 0.45047(9) 0.0294(6) Uani 1 1 d . . .
H20 H -0.0516 0.7862 0.4618 0.035 Uiso 1 1 calc R . .
C21 C 0.01634(19) 0.8870(2) 0.47138(10) 0.0375(8) Uani 1 1 d . . .
H21 H 0.0047 0.9015 0.4970 0.045 Uiso 1 1 calc R . .
C22 C 0.06599(19) 0.9341(2) 0.45513(11) 0.0410(8) Uani 1 1 d . . .
H22 H 0.0888 0.9807 0.4696 0.049 Uiso 1 1 calc R . .
C23 C 0.08286(18) 0.9138(2) 0.41785(12) 0.0411(8) Uani 1 1 d . . .
H23 H 0.1168 0.9471 0.4066 0.049 Uiso 1 1 calc R . .
C24 C 0.05022(16) 0.8446(2) 0.39664(10) 0.0325(7) Uani 1 1 d . . .
H24 H 0.0622 0.8305 0.3711 0.039 Uiso 1 1 calc R . .
C25 C -0.08071(13) 0.76835(17) 0.34026(8) 0.0185(5) Uani 1 1 d . . .
C26 C -0.10771(14) 0.85300(18) 0.34327(8) 0.0217(5) Uani 1 1 d . . .
H26 H -0.1114 0.8780 0.3685 0.026 Uiso 1 1 calc R . .
C27 C -0.12907(14) 0.90039(18) 0.30933(9) 0.0245(5) Uani 1 1 d . . .
H27 H -0.1486 0.9571 0.3114 0.029 Uiso 1 1 calc R . .
C28 C -0.12186(14) 0.8650(2) 0.27256(9) 0.0259(6) Uani 1 1 d . . .
H28 H -0.1343 0.8985 0.2494 0.031 Uiso 1 1 calc R . .
C29 C -0.09635(15) 0.7802(2) 0.26959(9) 0.0278(6) Uani 1 1 d . . .
H29 H -0.0928 0.7554 0.2443 0.033 Uiso 1 1 calc R . .
C30 C -0.07606(14) 0.73152(19) 0.30319(8) 0.0236(5) Uani 1 1 d . . .
H30 H -0.0591 0.6735 0.3009 0.028 Uiso 1 1 calc R . .
C31 C -0.10565(15) 0.66850(19) 0.41270(10) 0.0272(6) Uani 1 1 d . . .
C32 C -0.08571(18) 0.6013(2) 0.43898(9) 0.0318(6) Uani 1 1 d . . .
H32 H -0.0426 0.5738 0.4378 0.038 Uiso 1 1 calc R . .
C33 C -0.1274(2) 0.5737(2) 0.46674(10) 0.0419(8) Uani 1 1 d . . .
H33 H -0.1138 0.5257 0.4836 0.050 Uiso 1 1 calc R . .
C34 C -0.1867(2) 0.6142(3) 0.47001(13) 0.0511(10) Uani 1 1 d . . .
H34 H -0.2144 0.5958 0.4897 0.061 Uiso 1 1 calc R . .
C35 C -0.2082(2) 0.6822(3) 0.44522(15) 0.0622(13) Uani 1 1 d . . .
H35 H -0.2508 0.7102 0.4475 0.075 Uiso 1 1 calc R . .
C36 C -0.16660(19) 0.7096(3) 0.41667(13) 0.0533(11) Uani 1 1 d . . .
H36 H -0.1807 0.7573 0.3998 0.064 Uiso 1 1 calc R . .
C37 C -0.16818(13) 0.43476(17) 0.34797(8) 0.0202(5) Uani 1 1 d . . .
C38 C -0.1764(2) 0.4515(4) 0.30826(12) 0.0594(13) Uani 1 1 d . . .
H38 H -0.1439 0.4303 0.2918 0.071 Uiso 1 1 calc R . .
C39 C -0.2325(3) 0.4995(4) 0.29222(13) 0.0723(17) Uani 1 1 d . . .
H39 H -0.2366 0.5130 0.2649 0.087 Uiso 1 1 calc R . .
C40 C -0.28112(18) 0.5273(2) 0.31426(12) 0.0396(8) Uani 1 1 d . . .
H40 H -0.3208 0.5562 0.3024 0.047 Uiso 1 1 calc R . .
C41 C -0.2721(2) 0.5130(3) 0.35507(15) 0.0574(12) Uani 1 1 d . . .
H41 H -0.3049 0.5347 0.3713 0.069 Uiso 1 1 calc R . .
C42 C -0.2152(2) 0.4669(3) 0.37205(12) 0.0487(10) Uani 1 1 d . . .
H42 H -0.2087 0.4576 0.3997 0.058 Uiso 1 1 calc R . .
C43 C -0.10860(13) 0.33657(16) 0.41664(8) 0.0179(5) Uani 1 1 d . . .
C44 C -0.16090(16) 0.27707(19) 0.42199(8) 0.0270(6) Uani 1 1 d . . .
H44 H -0.1902 0.2572 0.3999 0.032 Uiso 1 1 calc R . .
C4' C 0.1584(7) 0.1943(9) 0.4405(4) 0.045(3) Uani 0.50 1 d P A 1
C46 C -0.12748(16) 0.2755(2) 0.49167(9) 0.0303(6) Uani 1 1 d . . .
H46 H -0.1341 0.2551 0.5173 0.036 Uiso 1 1 calc R . .
C47 C -0.07539(17) 0.3333(2) 0.48675(9) 0.0334(7) Uani 1 1 d . . .
H47 H -0.0460 0.3524 0.5090 0.040 Uiso 1 1 calc R . .
C48 C -0.06554(15) 0.3640(2) 0.44920(8) 0.0267(6) Uani 1 1 d . . .
H48 H -0.0293 0.4037 0.4459 0.032 Uiso 1 1 calc R . .
C49 C -0.08576(13) 0.28022(16) 0.33801(7) 0.0173(5) Uani 1 1 d . . .
C50 C -0.14297(14) 0.23331(18) 0.32184(8) 0.0203(5) Uani 1 1 d . . .
H50 H -0.1876 0.2540 0.3249 0.024 Uiso 1 1 calc R . .
C51 C -0.13404(16) 0.15605(18) 0.30116(8) 0.0250(5) Uani 1 1 d . . .
H51 H -0.1728 0.1235 0.2905 0.030 Uiso 1 1 calc R . .
C52 C -0.06907(16) 0.12624(19) 0.29598(9) 0.0274(6) Uani 1 1 d . . .
H52 H -0.0633 0.0735 0.2818 0.033 Uiso 1 1 calc R . .
C53 C -0.01250(16) 0.1737(2) 0.31162(10) 0.0318(7) Uani 1 1 d . . .
H53 H 0.0321 0.1536 0.3079 0.038 Uiso 1 1 calc R . .
C54 C -0.02051(14) 0.25067(18) 0.33275(9) 0.0251(6) Uani 1 1 d . . .
H54 H 0.0184 0.2828 0.3435 0.030 Uiso 1 1 calc R . .
C55 C 0.27449(13) 0.46885(17) 0.09947(7) 0.0182(5) Uani 1 1 d . . .
C56 C 0.24674(14) 0.43129(19) 0.06415(8) 0.0238(5) Uani 1 1 d . . .
H56 H 0.2735 0.3925 0.0502 0.029 Uiso 1 1 calc R . .
C57 C 0.18001(16) 0.4505(2) 0.04936(9) 0.0312(6) Uani 1 1 d . . .
H57 H 0.1609 0.4246 0.0254 0.037 Uiso 1 1 calc R . .
C58 C 0.14139(15) 0.5073(2) 0.06965(9) 0.0281(6) Uani 1 1 d . . .
H58 H 0.0957 0.5202 0.0596 0.034 Uiso 1 1 calc R . .
C59 C 0.16903(14) 0.5455(2) 0.10448(9) 0.0263(6) Uani 1 1 d . . .
H59 H 0.1424 0.5851 0.1181 0.032 Uiso 1 1 calc R . .
C60 C 0.23518(14) 0.5263(2) 0.11964(9) 0.0259(6) Uani 1 1 d . . .
H60 H 0.2538 0.5522 0.1437 0.031 Uiso 1 1 calc R . .
C61 C 0.35350(12) 0.37828(16) 0.16346(7) 0.0158(4) Uani 1 1 d . . .
C62 C 0.29683(14) 0.32390(18) 0.16642(8) 0.0227(5) Uani 1 1 d . . .
H62 H 0.2591 0.3259 0.1466 0.027 Uiso 1 1 calc R . .
C63 C 0.29574(15) 0.26711(19) 0.19822(9) 0.0263(6) Uani 1 1 d . . .
H63 H 0.2572 0.2305 0.2004 0.032 Uiso 1 1 calc R . .
C64 C 0.35122(15) 0.26385(18) 0.22696(8) 0.0233(5) Uani 1 1 d . . .
H64 H 0.3510 0.2238 0.2483 0.028 Uiso 1 1 calc R . .
C65 C 0.40690(14) 0.31872(18) 0.22456(8) 0.0218(5) Uani 1 1 d . . .
H65 H 0.4443 0.3169 0.2445 0.026 Uiso 1 1 calc R . .
C66 C 0.40820(13) 0.37642(17) 0.19297(7) 0.0187(5) Uani 1 1 d . . .
H66 H 0.4462 0.4144 0.1915 0.022 Uiso 1 1 calc R . .
C67 C 0.40407(13) 0.38395(18) 0.08711(7) 0.0207(5) Uani 1 1 d . . .
C68 C 0.38718(16) 0.2964(2) 0.07927(9) 0.0284(6) Uani 1 1 d . . .
H68 H 0.3531 0.2688 0.0928 0.034 Uiso 1 1 calc R . .
C69 C 0.41999(18) 0.2491(2) 0.05177(10) 0.0354(7) Uani 1 1 d . . .
H69 H 0.4074 0.1898 0.0460 0.042 Uiso 1 1 calc R . .
C70 C 0.47089(16) 0.2885(2) 0.03283(9) 0.0350(7) Uani 1 1 d . . .
H70 H 0.4933 0.2561 0.0141 0.042 Uiso 1 1 calc R . .
C71 C 0.48927(16) 0.3751(3) 0.04105(9) 0.0353(7) Uani 1 1 d . . .
H71 H 0.5247 0.4017 0.0283 0.042 Uiso 1 1 calc R . .
C72 C 0.45557(14) 0.4230(2) 0.06811(8) 0.0274(6) Uani 1 1 d . . .
H72 H 0.4678 0.4825 0.0736 0.033 Uiso 1 1 calc R . .
C73 C 0.59304(13) 0.47553(17) 0.16936(8) 0.0188(5) Uani 1 1 d . . .
C74 C 0.58189(15) 0.39115(18) 0.15410(9) 0.0247(5) Uani 1 1 d . . .
H74 H 0.5789 0.3816 0.1264 0.030 Uiso 1 1 calc R . .
C75 C 0.57512(17) 0.32117(19) 0.17960(10) 0.0317(7) Uani 1 1 d . . .
H75 H 0.5667 0.2638 0.1692 0.038 Uiso 1 1 calc R . .
C76 C 0.58051(15) 0.3342(2) 0.21992(10) 0.0307(7) Uani 1 1 d . . .
H76 H 0.5774 0.2856 0.2371 0.037 Uiso 1 1 calc R . .
C77 C 0.59042(16) 0.4176(2) 0.23525(9) 0.0300(6) Uani 1 1 d . . .
H77 H 0.5934 0.4266 0.2630 0.036 Uiso 1 1 calc R . .
C78 C 0.59605(15) 0.48885(19) 0.20992(8) 0.0240(5) Uani 1 1 d . . .
H78 H 0.6020 0.5465 0.2204 0.029 Uiso 1 1 calc R . .
C79 C 0.66075(13) 0.64147(17) 0.16320(7) 0.0179(5) Uani 1 1 d . . .
C80 C 0.71971(14) 0.6107(2) 0.18548(8) 0.0250(5) Uani 1 1 d . . .
H80 H 0.7276 0.5493 0.1884 0.030 Uiso 1 1 calc R . .
C81 C 0.76648(15) 0.6702(2) 0.20328(9) 0.0304(6) Uani 1 1 d . . .
H81 H 0.8066 0.6497 0.2184 0.036 Uiso 1 1 calc R . .
C82 C 0.75453(15) 0.7600(2) 0.19899(8) 0.0301(6) Uani 1 1 d . . .
H82 H 0.7869 0.8007 0.2110 0.036 Uiso 1 1 calc R . .
C83 C 0.69591(17) 0.7903(2) 0.17745(8) 0.0290(6) Uani 1 1 d . . .
H83 H 0.6881 0.8518 0.1747 0.035 Uiso 1 1 calc R . .
C84 C 0.64826(14) 0.73129(18) 0.15975(8) 0.0218(5) Uani 1 1 d . . .
H84 H 0.6075 0.7521 0.1454 0.026 Uiso 1 1 calc R . .
C85 C 0.63994(12) 0.52742(16) 0.09489(7) 0.0163(4) Uani 1 1 d . . .
C86 C 0.69576(15) 0.4705(2) 0.09899(9) 0.0267(6) Uani 1 1 d . . .
H86 H 0.7140 0.4519 0.1245 0.032 Uiso 1 1 calc R . .
C87 C 0.72501(15) 0.4407(2) 0.06596(9) 0.0297(6) Uani 1 1 d . . .
H87 H 0.7629 0.4017 0.0690 0.036 Uiso 1 1 calc R . .
C88 C 0.69897(17) 0.4680(2) 0.02900(9) 0.0319(6) Uani 1 1 d . . .
H88 H 0.7187 0.4475 0.0064 0.038 Uiso 1 1 calc R . .
C89 C 0.6442(2) 0.5251(3) 0.02466(9) 0.0428(9) Uani 1 1 d . . .
H89 H 0.6268 0.5441 -0.0010 0.051 Uiso 1 1 calc R . .
C90 C 0.61415(16) 0.5552(2) 0.05730(8) 0.0286(6) Uani 1 1 d . . .
H90 H 0.5764 0.5944 0.0540 0.034 Uiso 1 1 calc R . .
C91 C 0.57309(13) 0.88962(17) 0.08889(7) 0.0186(5) Uani 1 1 d . . .
C92 C 0.62390(15) 0.95114(19) 0.10085(8) 0.0233(5) Uani 1 1 d . . .
H92 H 0.6133 1.0014 0.1156 0.028 Uiso 1 1 calc R . .
C93 C 0.69018(15) 0.9383(2) 0.09102(9) 0.0287(6) Uani 1 1 d . . .
H93 H 0.7248 0.9800 0.0990 0.034 Uiso 1 1 calc R . .
C94 C 0.70552(15) 0.8653(2) 0.06970(9) 0.0311(6) Uani 1 1 d . . .
H94 H 0.7510 0.8562 0.0637 0.037 Uiso 1 1 calc R . .
C95 C 0.65512(16) 0.8049(2) 0.05697(9) 0.0302(6) Uani 1 1 d . . .
H95 H 0.6659 0.7558 0.0416 0.036 Uiso 1 1 calc R . .
C96 C 0.58882(15) 0.81618(18) 0.06676(8) 0.0228(5) Uani 1 1 d . . .
H96 H 0.5544 0.7744 0.0585 0.027 Uiso 1 1 calc R . .
C97 C 0.48947(13) 0.98130(16) 0.14104(7) 0.0176(5) Uani 1 1 d . . .
C98 C 0.51780(16) 0.96545(19) 0.17959(8) 0.0251(6) Uani 1 1 d . . .
H98 H 0.5368 0.9095 0.1866 0.030 Uiso 1 1 calc R . .
C99 C 0.51824(16) 1.0318(2) 0.20775(8) 0.0269(6) Uani 1 1 d . . .
H99 H 0.5384 1.0216 0.2339 0.032 Uiso 1 1 calc R . .
C100 C 0.48935(16) 1.11278(19) 0.19766(8) 0.0275(6) Uani 1 1 d . . .
H100 H 0.4894 1.1578 0.2170 0.033 Uiso 1 1 calc R . .
C101 C 0.46058(18) 1.12840(19) 0.15970(9) 0.0321(7) Uani 1 1 d . . .
H101 H 0.4407 1.1840 0.1530 0.039 Uiso 1 1 calc R . .
C102 C 0.46052(16) 1.06304(18) 0.13116(8) 0.0255(6) Uani 1 1 d . . .
H102 H 0.4408 1.0741 0.1050 0.031 Uiso 1 1 calc R . .
C103 C 0.42653(13) 0.92134(16) 0.06582(7) 0.0173(5) Uani 1 1 d . . .
C104 C 0.44142(15) 0.97698(18) 0.03534(8) 0.0228(5) Uani 1 1 d . . .
H104 H 0.4864 0.9990 0.0346 0.027 Uiso 1 1 calc R . .
C105 C 0.38975(16) 1.0001(2) 0.00597(8) 0.0264(6) Uani 1 1 d . . .
H105 H 0.3996 1.0380 -0.0148 0.032 Uiso 1 1 calc R . .
C106 C 0.32436(15) 0.9677(2) 0.00713(8) 0.0270(6) Uani 1 1 d . . .
H106 H 0.2896 0.9827 -0.0132 0.032 Uiso 1 1 calc R . .
C107 C 0.30923(15) 0.9137(2) 0.03769(9) 0.0290(6) Uani 1 1 d . . .
H107 H 0.2640 0.8925 0.0386 0.035 Uiso 1 1 calc R . .
C108 C 0.36012(14) 0.89018(19) 0.06713(8) 0.0246(5) Uani 1 1 d . . .
H108 H 0.3497 0.8530 0.0881 0.030 Uiso 1 1 calc R . .
C1S' C 0.1616(18) 0.165(3) 0.4001(13) 0.074(10) Uani 0.50 1 d P A 1
H1S4 H 0.1609 0.2117 0.3818 0.111 Uiso 0.50 1 d P F 1
H1S5 H 0.1254 0.1215 0.3926 0.111 Uiso 0.50 1 d P G 1
H1S6 H 0.2068 0.1310 0.3991 0.111 Uiso 0.50 1 d P H 1
C2S' C 0.0932(11) 0.2538(13) 0.4387(6) 0.039(3) Uani 0.50 1 d P A 1
H2S4 H 0.0853 0.2718 0.4655 0.059 Uiso 0.50 1 calc PR A 1
H2S5 H 0.0536 0.2207 0.4268 0.059 Uiso 0.50 1 calc PR A 1
H2S6 H 0.0999 0.3060 0.4227 0.059 Uiso 0.50 1 calc PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
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
O1 Dy1 O3 176.95(7) . .
O1 Dy1 O2 86.17(7) . .
O3 Dy1 O2 92.56(7) . .
O1 Dy1 Cl2 87.43(5) . .
O3 Dy1 Cl2 93.94(5) . .
O2 Dy1 Cl2 173.22(5) . .
O1 Dy1 Cl1 92.04(6) . .
O3 Dy1 Cl1 90.65(6) . .
O2 Dy1 Cl1 86.74(5) . .
Cl2 Dy1 Cl1 91.26(3) . .
O1 Dy1 Cl3 89.81(6) . .
O3 Dy1 Cl3 87.39(6) . .
O2 Dy1 Cl3 89.24(5) . .
Cl2 Dy1 Cl3 92.97(3) . .
Cl1 Dy1 Cl3 175.45(2) . .
O6 Dy2 O5 90.80(7) . .
O6 Dy2 O4 175.69(7) . .
O5 Dy2 O4 85.12(7) . .
O6 Dy2 Cl5 91.35(5) . .
O5 Dy2 Cl5 175.66(5) . .
O4 Dy2 Cl5 92.81(5) . .
O6 Dy2 Cl4 87.51(5) . .
O5 Dy2 Cl4 83.42(5) . .
O4 Dy2 Cl4 93.41(5) . .
Cl5 Dy2 Cl4 92.91(3) . .
O6 Dy2 Cl6 87.72(5) . .
O5 Dy2 Cl6 84.74(5) . .
O4 Dy2 Cl6 90.50(5) . .
Cl5 Dy2 Cl6 99.11(4) . .
Cl4 Dy2 Cl6 167.17(2) . .
O1 P1 C1 111.31(11) . .
O1 P1 C7 110.60(11) . .
C1 P1 C7 109.13(12) . .
O1 P1 C13 111.02(12) . .
C1 P1 C13 106.86(12) . .
C7 P1 C13 107.79(12) . .
O2 P2 C31 111.62(12) . .
O2 P2 C25 110.48(12) . .
C31 P2 C25 112.61(13) . .
O2 P2 C19 113.03(12) . .
C31 P2 C19 104.75(14) . .
C25 P2 C19 104.03(12) . .
O3 P3 C37 113.04(12) . .
O3 P3 C43 108.94(12) . .
C37 P3 C43 108.75(12) . .
O3 P3 C49 111.32(11) . .
C37 P3 C49 107.42(12) . .
C43 P3 C49 107.18(12) . .
O4 P4 C61 110.24(11) . .
O4 P4 C55 112.20(12) . .
C61 P4 C55 107.27(12) . .
O4 P4 C67 111.41(12) . .
C61 P4 C67 106.60(12) . .
C55 P4 C67 108.87(12) . .
O5 P5 C85 108.01(11) . .
O5 P5 C79 111.31(11) . .
C85 P5 C79 107.91(12) . .
O5 P5 C73 115.51(11) . .
C85 P5 C73 107.62(12) . .
C79 P5 C73 106.19(12) . .
O6 P6 C103 111.74(12) . .
O6 P6 C97 110.66(11) . .
C103 P6 C97 106.96(12) . .
O6 P6 C91 109.10(11) . .
C103 P6 C91 110.59(12) . .
C97 P6 C91 107.71(12) . .
P1 O1 Dy1 174.91(12) . .
P2 O2 Dy1 167.47(12) . .
P3 O3 Dy1 164.94(13) . .
P4 O4 Dy2 158.16(12) . .
P5 O5 Dy2 153.70(11) . .
P6 O6 Dy2 159.25(12) . .
C2 C1 C6 120.0(2) . .
C2 C1 P1 119.26(19) . .
C6 C1 P1 120.74(19) . .
C3 C2 C1 119.3(2) . .
C4 C3 C2 120.1(3) . .
C46 C3' C44 119.7(3) . .
O1S C3S C2S 118(2) . .
O1S C3S C1S 116(2) . .
C2S C3S C1S 126(2) . .
C5 C4 C3 120.8(3) . .
C4 C5 C6 119.6(3) . .
C5 C6 C1 120.2(2) . .
C8 C7 C12 119.7(2) . .
C8 C7 P1 117.9(2) . .
C12 C7 P1 122.3(2) . .
C9 C8 C7 119.7(3) . .
C8 C9 C10 120.7(3) . .
C11 C10 C9 119.5(3) . .
C10 C11 C12 120.3(3) . .
C11 C12 C7 120.0(3) . .
C14 C13 C18 119.5(2) . .
C14 C13 P1 122.2(2) . .
C18 C13 P1 118.3(2) . .
C15 C14 C13 120.4(3) . .
C14 C15 C16 120.0(3) . .
C17 C16 C15 119.6(3) . .
C16 C17 C18 120.8(3) . .
C17 C18 C13 119.7(3) . .
C24 C19 C20 119.2(3) . .
C24 C19 P2 117.7(2) . .
C20 C19 P2 123.0(2) . .
C21 C20 C19 120.2(3) . .
C22 C21 C20 120.2(3) . .
C21 C22 C23 120.2(3) . .
C22 C23 C24 120.2(3) . .
C19 C24 C23 119.9(3) . .
C30 C25 C26 119.8(2) . .
C30 C25 P2 118.9(2) . .
C26 C25 P2 120.9(2) . .
C27 C26 C25 120.0(3) . .
C28 C27 C26 120.1(3) . .
C27 C28 C29 119.8(3) . .
C30 C29 C28 120.7(3) . .
C29 C30 C25 119.6(3) . .
C36 C31 C32 117.6(3) . .
C36 C31 P2 123.3(3) . .
C32 C31 P2 117.7(2) . .
C33 C32 C31 121.2(3) . .
C34 C33 C32 120.3(4) . .
C33 C34 C35 120.8(4) . .
C34 C35 C36 119.1(4) . .
C31 C36 C35 120.9(4) . .
C38 C37 C42 120.0(3) . .
C38 C37 P3 119.1(2) . .
C42 C37 P3 120.8(2) . .
C37 C38 C39 119.7(4) . .
C40 C39 C38 121.9(4) . .
C39 C40 C41 118.7(3) . .
C42 C41 C40 120.3(4) . .
C37 C42 C41 119.2(4) . .
C48 C43 C44 119.2(3) . .
C48 C43 P3 119.4(2) . .
C44 C43 P3 121.4(2) . .
C3' C44 C43 120.4(3) . .
O1' C4' C1S' 131.4(19) . .
O1' C4' C2S' 123.6(13) . .
C1S' C4' C2S' 105(2) . .
C47 C46 C3' 120.4(3) . .
C46 C47 C48 120.1(3) . .
C43 C48 C47 120.1(3) . .
C54 C49 C50 120.1(2) . .
C54 C49 P3 118.4(2) . .
C50 C49 P3 121.4(2) . .
C51 C50 C49 119.5(3) . .
C52 C51 C50 120.5(3) . .
C51 C52 C53 119.7(3) . .
C52 C53 C54 120.5(3) . .
C49 C54 C53 119.6(3) . .
C56 C55 C60 119.7(2) . .
C56 C55 P4 123.3(2) . .
C60 C55 P4 117.0(2) . .
C57 C56 C55 120.0(3) . .
C58 C57 C56 119.9(3) . .
C59 C58 C57 120.3(3) . .
C60 C59 C58 120.3(3) . .
C59 C60 C55 119.8(3) . .
C66 C61 C62 119.8(2) . .
C66 C61 P4 118.40(19) . .
C62 C61 P4 121.7(2) . .
C63 C62 C61 120.0(3) . .
C62 C63 C64 119.9(3) . .
C65 C64 C63 120.3(3) . .
C64 C65 C66 120.2(3) . .
C65 C66 C61 119.7(2) . .
C72 C67 C68 119.4(3) . .
C72 C67 P4 119.7(2) . .
C68 C67 P4 120.9(2) . .
C67 C68 C69 120.4(3) . .
C70 C69 C68 119.9(3) . .
C69 C70 C71 120.2(3) . .
C70 C71 C72 119.9(3) . .
C67 C72 C71 120.2(3) . .
C78 C73 C74 119.6(2) . .
C78 C73 P5 120.0(2) . .
C74 C73 P5 120.4(2) . .
C75 C74 C73 119.6(3) . .
C76 C75 C74 120.6(3) . .
C77 C76 C75 120.2(3) . .
C76 C77 C78 119.8(3) . .
C73 C78 C77 120.2(3) . .
C84 C79 C80 120.2(2) . .
C84 C79 P5 118.43(19) . .
C80 C79 P5 121.3(2) . .
C81 C80 C79 119.7(3) . .
C80 C81 C82 119.9(3) . .
C83 C82 C81 120.5(3) . .
C82 C83 C84 120.3(3) . .
C83 C84 C79 119.5(3) . .
C90 C85 C86 119.3(2) . .
C90 C85 P5 119.3(2) . .
C86 C85 P5 121.5(2) . .
C87 C86 C85 120.6(3) . .
C88 C87 C86 119.8(3) . .
C87 C88 C89 120.1(3) . .
C88 C89 C90 120.9(3) . .
C89 C90 C85 119.4(3) . .
C92 C91 C96 120.0(3) . .
C92 C91 P6 122.2(2) . .
C96 C91 P6 117.5(2) . .
C93 C92 C91 119.7(3) . .
C94 C93 C92 120.1(3) . .
C93 C94 C95 120.7(3) . .
C94 C95 C96 120.1(3) . .
C95 C96 C91 119.5(3) . .
C98 C97 C102 119.7(2) . .
C98 C97 P6 118.6(2) . .
C102 C97 P6 121.7(2) . .
C99 C98 C97 119.8(3) . .
C100 C99 C98 120.0(3) . .
C101 C100 C99 120.3(3) . .
C100 C101 C102 120.3(3) . .
C101 C102 C97 119.8(3) . .
C104 C103 C108 120.0(2) . .
C104 C103 P6 121.6(2) . .
C108 C103 P6 118.28(19) . .
C103 C104 C105 119.5(3) . .
C106 C105 C104 120.1(3) . .
C105 C106 C107 120.4(3) . .
C106 C107 C108 120.1(3) . .
C107 C108 C103 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.2249(18) .
Dy1 O3 2.2351(18) .
Dy1 O2 2.2876(18) .
Dy1 Cl2 2.6139(7) .
Dy1 Cl1 2.6328(10) .
Dy1 Cl3 2.6342(10) .
Dy2 O6 2.2436(18) .
Dy2 O5 2.2577(17) .
Dy2 O4 2.2617(18) .
Dy2 Cl5 2.5991(8) .
Dy2 Cl4 2.6297(9) .
Dy2 Cl6 2.6470(9) .
P1 O1 1.4972(18) .
P1 C1 1.786(3) .
P1 C7 1.794(3) .
P1 C13 1.794(3) .
P2 O2 1.4994(18) .
P2 C31 1.790(3) .
P2 C25 1.795(3) .
P2 C19 1.804(3) .
P3 O3 1.5076(18) .
P3 C37 1.795(3) .
P3 C43 1.796(3) .
P3 C49 1.798(3) .
P4 O4 1.5019(19) .
P4 C61 1.794(3) .
P4 C55 1.799(3) .
P4 C67 1.800(3) .
P5 O5 1.5003(18) .
P5 C85 1.792(3) .
P5 C79 1.793(3) .
P5 C73 1.799(3) .
P6 O6 1.5017(18) .
P6 C103 1.789(3) .
P6 C97 1.792(3) .
P6 C91 1.800(3) .
O1' C4' 1.227(17) .
O1S C3S 1.187(17) .
C1 C2 1.399(4) .
C1 C6 1.401(3) .
C1S C3S 1.62(3) .
C2 C3 1.395(4) .
C2S C3S 1.35(3) .
C3 C4 1.391(4) .
C3' C46 1.385(5) .
C3' C44 1.388(4) .
C4 C5 1.384(4) .
C5 C6 1.389(4) .
C7 C8 1.394(4) .
C7 C12 1.396(4) .
C8 C9 1.387(4) .
C9 C10 1.395(4) .
C10 C11 1.382(4) .
C11 C12 1.393(4) .
C13 C14 1.389(4) .
C13 C18 1.397(4) .
C14 C15 1.388(4) .
C15 C16 1.393(4) .
C16 C17 1.381(4) .
C17 C18 1.389(4) .
C19 C24 1.393(4) .
C19 C20 1.394(4) .
C20 C21 1.392(5) .
C21 C22 1.373(6) .
C22 C23 1.381(5) .
C23 C24 1.396(4) .
C25 C30 1.393(4) .
C25 C26 1.401(4) .
C26 C27 1.391(4) .
C27 C28 1.385(4) .
C28 C29 1.391(4) .
C29 C30 1.388(4) .
C31 C36 1.372(5) .
C31 C32 1.389(4) .
C32 C33 1.380(4) .
C33 C34 1.335(6) .
C34 C35 1.374(6) .
C35 C36 1.399(6) .
C37 C38 1.370(4) .
C37 C42 1.388(4) .
C38 C39 1.387(5) .
C39 C40 1.345(6) .
C40 C41 1.401(6) .
C41 C42 1.396(5) .
C43 C48 1.389(4) .
C43 C44 1.397(4) .
C4' C1S' 1.46(4) .
C4' C2S' 1.57(2) .
C46 C47 1.374(5) .
C47 C48 1.394(4) .
C49 C54 1.390(4) .
C49 C50 1.398(3) .
C50 C51 1.391(4) .
C51 C52 1.385(4) .
C52 C53 1.387(4) .
C53 C54 1.392(4) .
C55 C56 1.392(4) .
C55 C60 1.395(4) .
C56 C57 1.388(4) .
C57 C58 1.383(5) .
C58 C59 1.382(4) .
C59 C60 1.382(4) .
C61 C66 1.396(3) .
C61 C62 1.401(4) .
C62 C63 1.388(4) .
C63 C64 1.390(4) .
C64 C65 1.387(4) .
C65 C66 1.391(4) .
C67 C72 1.391(4) .
C67 C68 1.392(4) .
C68 C69 1.392(4) .
C69 C70 1.383(5) .
C70 C71 1.387(5) .
C71 C72 1.396(4) .
C73 C78 1.392(4) .
C73 C74 1.394(4) .
C74 C75 1.389(4) .
C75 C76 1.382(5) .
C76 C77 1.377(5) .
C77 C78 1.397(4) .
C79 C84 1.391(4) .
C79 C80 1.400(4) .
C80 C81 1.386(4) .
C81 C82 1.390(5) .
C82 C83 1.382(4) .
C83 C84 1.390(4) .
C85 C90 1.394(4) .
C85 C86 1.395(4) .
C86 C87 1.392(4) .
C87 C88 1.374(4) .
C88 C89 1.381(5) .
C89 C90 1.390(4) .
C91 C92 1.399(4) .
C91 C96 1.400(4) .
C92 C93 1.394(4) .
C93 C94 1.378(5) .
C94 C95 1.389(5) .
C95 C96 1.391(4) .
C97 C98 1.394(4) .
C97 C102 1.395(4) .
C98 C99 1.392(4) .
C99 C100 1.385(4) .
C100 C101 1.378(4) .
C101 C102 1.391(4) .
C103 C104 1.394(3) .
C103 C108 1.395(4) .
C104 C105 1.397(4) .
C105 C106 1.382(4) .
C106 C107 1.383(4) .
C107 C108 1.390(4) .
