#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:34:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179413 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331018.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_4331018
loop_
_publ_author_name
'Fabrice Pointillart'
'Kevin Bernot'
'Giordano Poneti'
'Roberta Sessoli'
_publ_section_title
;
 Crystal Packing Effects on the Magnetic Slow Relaxation of
 Tb(III)-Nitronyl Nitroxide Radical Cyclic Dinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12218
_journal_page_last               12229
_journal_paper_doi               10.1021/ic301394x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64 H58 Dy2 F36 N4 O22 P2'
_chemical_formula_weight         2306.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.0003(12)
_cell_angle_beta                 104.4781(12)
_cell_angle_gamma                105.2316(12)
_cell_formula_units_Z            2
_cell_length_a                   12.6338(3)
_cell_length_b                   18.8107(5)
_cell_length_c                   20.4124(5)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.25
_cell_volume                     4307.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66998
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         19219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+11.8804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                14869
_reflns_number_total             19219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301394x_si_002_4.cif
_cod_data_source_block           (3)
_cod_original_cell_volume        4307.1(3)
_cod_database_code               4331018
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.9398(6) 0.8825(4) 0.3564(4) 0.0566(17) Uani 1 1 d . . .
H5C H 0.8570 0.8605 0.3342 0.085 Uiso 1 1 calc R . .
H5B H 0.9590 0.9312 0.3921 0.085 Uiso 1 1 calc R . .
H5A H 0.9675 0.8478 0.3783 0.085 Uiso 1 1 calc R . .
C9 C 0.8935(5) 1.0500(3) 0.1741(3) 0.0357(12) Uani 1 1 d . . .
H9 H 0.8488 1.0471 0.2039 0.043 Uiso 1 1 calc R . .
C19 C 0.6817(4) 0.9228(3) -0.0007(3) 0.0287(10) Uani 1 1 d . . .
C3 C 0.9585(5) 0.8267(3) 0.2318(3) 0.0379(12) Uani 1 1 d . . .
C13 C 1.0155(4) 0.9992(3) 0.1154(3) 0.0311(10) Uani 1 1 d . . .
H13 H 1.0496 0.9618 0.1050 0.037 Uiso 1 1 calc R . .
C16 C 1.1329(6) 0.7855(4) 0.0469(4) 0.0562(18) Uani 1 1 d . . .
H16A H 1.1419 0.7385 0.0216 0.067 Uiso 1 1 calc R . .
H16B H 1.0663 0.7709 0.0628 0.067 Uiso 1 1 calc R . .
C46 C 0.5813(6) 0.7614(5) 0.4030(4) 0.0593(18) Uani 1 1 d . A .
H46A H 0.5311 0.7330 0.4243 0.071 Uiso 1 1 calc R . .
H46B H 0.6480 0.8003 0.4409 0.071 Uiso 1 1 calc R . .
C28 C 0.8976(8) 0.5628(4) 0.0320(5) 0.065(2) Uani 1 1 d . . .
C23 C 0.5689(8) 0.5573(4) -0.2006(4) 0.060(2) Uani 1 1 d . . .
C24 C 0.5723(6) 0.6257(3) -0.1409(3) 0.0496(15) Uani 1 1 d . . .
C51 C 0.2658(5) 0.9205(4) 0.5721(3) 0.0415(13) Uani 1 1 d . . .
C50 C 0.2390(5) 0.9926(3) 0.5593(3) 0.0414(13) Uani 1 1 d . . .
C29 C 0.8167(6) 0.6087(4) 0.0369(4) 0.0504(15) Uani 1 1 d . . .
C32 C 0.5449(7) 0.5815(5) 0.0913(4) 0.066(2) Uani 1 1 d . . .
C26 C 0.4692(6) 0.7021(4) -0.0886(4) 0.0552(17) Uani 1 1 d . . .
C59 C -0.0334(7) 0.5843(4) 0.2965(4) 0.0617(19) Uani 1 1 d . . .
C36 C 0.6817(8) 0.7963(4) 0.7141(4) 0.074(3) Uani 1 1 d . . .
C27 C 0.3539(6) 0.7145(5) -0.0932(5) 0.072(2) Uani 1 1 d . . .
C52 C 0.2650(6) 0.9087(4) 0.6374(3) 0.0491(15) Uani 1 1 d . . .
H52 H 0.2443 0.9418 0.6691 0.059 Uiso 1 1 calc R . .
C6 C 1.1288(6) 0.9303(5) 0.3376(4) 0.0623(19) Uani 1 1 d . . .
H6B H 1.1661 0.9387 0.3031 0.093 Uiso 1 1 calc R . .
H6A H 1.1552 0.8952 0.3595 0.093 Uiso 1 1 calc R . .
H6C H 1.1476 0.9788 0.3734 0.093 Uiso 1 1 calc R . .
C53 C 0.2952(6) 0.8476(4) 0.6549(3) 0.0482(15) Uani 1 1 d . . .
C2 C 0.8386(6) 0.7672(4) 0.2164(4) 0.0561(17) Uani 1 1 d . . .
H3B H 0.7840 0.7937 0.2206 0.084 Uiso 1 1 calc R . .
H2B H 0.8436 0.7387 0.2500 0.084 Uiso 1 1 calc R . .
H2A H 0.8131 0.7321 0.1690 0.084 Uiso 1 1 calc R . .
C31 C 0.6428(6) 0.6165(4) 0.0631(4) 0.0505(15) Uani 1 1 d . . .
C25 C 0.4690(6) 0.6371(4) -0.1393(4) 0.0634(19) Uani 1 1 d . . .
H25 H 0.3990 0.6017 -0.1718 0.076 Uiso 1 1 calc R . .
C54 C 0.2980(9) 0.8399(5) 0.7287(4) 0.071(2) Uani 1 1 d . . .
C21 C 0.6469(4) 0.8824(3) 0.0988(3) 0.0279(10) Uani 1 1 d . . .
C22 C 0.5959(5) 0.8911(3) 0.1595(3) 0.0389(12) Uani 1 1 d . . .
C1 C 1.0460(7) 0.7862(5) 0.2257(4) 0.065(2) Uani 1 1 d . . .
H1C H 1.1206 0.8240 0.2358 0.098 Uiso 1 1 calc R . .
H1A H 1.0217 0.7512 0.1784 0.098 Uiso 1 1 calc R . .
H1B H 1.0514 0.7576 0.2593 0.098 Uiso 1 1 calc R . .
C12 C 1.0297(4) 1.0589(3) 0.0855(3) 0.0303(10) Uani 1 1 d . . .
H12 H 1.0761 1.0629 0.0567 0.036 Uiso 1 1 calc R . .
C10 C 0.9049(5) 1.1075(3) 0.1425(3) 0.0348(11) Uani 1 1 d . . .
H10 H 0.8663 1.1428 0.1503 0.042 Uiso 1 1 calc R . .
C11 C 1.0261(4) 0.8866(3) -0.0989(3) 0.0297(10) Uani 1 1 d . . .
C40 C 0.5781(4) 0.9489(3) 0.6557(2) 0.0278(10) Uani 1 1 d . . .
C14 C 0.9257(9) 0.6645(6) -0.1462(7) 0.116(4) Uani 1 1 d . . .
H14A H 0.8523 0.6655 -0.1745 0.140 Uiso 1 1 calc R . .
H14B H 0.9120 0.6483 -0.1063 0.140 Uiso 1 1 calc R . .
C34 C 0.6451(11) 0.7124(7) 0.5876(5) 0.111(4) Uani 1 1 d . . .
H34C H 0.7113 0.7515 0.5874 0.167 Uiso 1 1 calc R . .
H34B H 0.5880 0.6914 0.5410 0.167 Uiso 1 1 calc R . .
H34A H 0.6688 0.6717 0.6010 0.167 Uiso 1 1 calc R . .
C47 C 0.6190(11) 0.7088(8) 0.3583(7) 0.145(6) Uani 1 1 d . . .
H47A H 0.6606 0.6841 0.3865 0.217 Uiso 1 1 calc R . .
H47B H 0.6690 0.7372 0.3375 0.217 Uiso 1 1 calc R . .
H47C H 0.5525 0.6701 0.3211 0.217 Uiso 1 1 calc R . .
C33 C 0.4900(7) 0.6861(5) 0.6410(6) 0.108(4) Uani 1 1 d . . .
H33C H 0.4579 0.7090 0.6747 0.163 Uiso 1 1 calc R . .
H33A H 0.5135 0.6454 0.6543 0.163 Uiso 1 1 calc R . .
H33B H 0.4323 0.6651 0.5945 0.163 Uiso 1 1 calc R . .
C20 C 0.6305(4) 0.9257(3) 0.0525(3) 0.0320(11) Uani 1 1 d . . .
H20 H 0.5849 0.9569 0.0571 0.038 Uiso 1 1 calc R . .
C55 C -0.0748(11) 0.7427(11) 0.5228(10) 0.129(5) Uani 1 1 d . . .
C37 C 0.6906(13) 0.7717(5) 0.7740(5) 0.135(6) Uani 1 1 d . . .
H37C H 0.7505 0.8112 0.8143 0.203 Uiso 1 1 calc R . .
H37A H 0.7094 0.7249 0.7659 0.203 Uiso 1 1 calc R . .
H37B H 0.6179 0.7619 0.7830 0.203 Uiso 1 1 calc R . .
C39 C 0.5942(4) 0.8770(3) 0.6638(3) 0.0293(10) Uani 1 1 d . . .
C41 C 0.5795(4) 0.9669(3) 0.5930(3) 0.0297(10) Uani 1 1 d . . .
H41 H 0.5778 0.9297 0.5537 0.036 Uiso 1 1 calc R . .
C8 C 0.9495(4) 0.9955(3) 0.1613(3) 0.0304(10) Uani 1 1 d . . .
C44 C 0.5749(5) 1.0759(3) 0.7093(3) 0.0336(11) Uani 1 1 d . . .
H44 H 0.5707 1.1120 0.7471 0.040 Uiso 1 1 calc R . .
C38 C 0.8139(8) 0.8143(6) 0.7095(7) 0.115(4) Uani 1 1 d . . .
H38A H 0.8172 0.8319 0.6692 0.173 Uiso 1 1 calc R . .
H38C H 0.8335 0.7679 0.7045 0.173 Uiso 1 1 calc R . .
H38B H 0.8680 0.8537 0.7522 0.173 Uiso 1 1 calc R . .
C30 C 0.7230(7) 0.5782(4) 0.0588(4) 0.0585(18) Uani 1 1 d . . .
H30 H 0.7141 0.5325 0.0705 0.070 Uiso 1 1 calc R . .
C18 C 0.6627(5) 0.9747(3) -0.0473(3) 0.0385(12) Uani 1 1 d . . .
C42 C 0.5834(4) 1.0400(3) 0.5896(3) 0.0303(10) Uani 1 1 d . . .
H42 H 0.5867 1.0527 0.5485 0.036 Uiso 1 1 calc R . .
C7 C 0.9501(4) 0.9388(3) 0.2004(3) 0.0306(10) Uani 1 1 d . . .
C35 C 0.5941(5) 0.7474(3) 0.6399(3) 0.0398(12) Uani 1 1 d . . .
C45 C 0.5738(5) 1.0038(3) 0.7139(3) 0.0351(11) Uani 1 1 d . . .
H45 H 0.5702 0.9914 0.7551 0.042 Uiso 1 1 calc R . .
C15 C 0.9499(12) 0.6071(6) -0.1866(8) 0.159(7) Uani 1 1 d . . .
H15C H 0.8872 0.5591 -0.2002 0.239 Uiso 1 1 calc R . .
H15A H 1.0204 0.6024 -0.1597 0.239 Uiso 1 1 calc R . .
H15B H 0.9592 0.6193 -0.2285 0.239 Uiso 1 1 calc R . .
C49 C 0.2734(14) 0.6432(6) 0.1864(5) 0.147(6) Uani 1 1 d . . .
H49B H 0.2457 0.5877 0.1742 0.221 Uiso 1 1 calc R . .
H49A H 0.3495 0.6604 0.1826 0.221 Uiso 1 1 calc R . .
H49C H 0.2215 0.6591 0.1544 0.221 Uiso 1 1 calc R . .
C43 C 0.4177(4) 0.9051(3) 0.3520(3) 0.0296(10) Uani 1 1 d . . .
C17 C 1.2375(7) 0.8300(6) 0.1088(5) 0.097(3) Uani 1 1 d . . .
H17B H 1.2494 0.7991 0.1397 0.145 Uiso 1 1 calc R . .
H17C H 1.2280 0.8762 0.1341 0.145 Uiso 1 1 calc R . .
H17A H 1.3034 0.8437 0.0930 0.145 Uiso 1 1 calc R . .
C48 C 0.2782(8) 0.6754(4) 0.2549(4) 0.074(2) Uani 1 1 d . A .
H48B H 0.3288 0.6575 0.2865 0.089 Uiso 1 1 calc R . .
H48A H 0.2011 0.6566 0.2583 0.089 Uiso 1 1 calc R . .
C4 C 0.9966(5) 0.8955(3) 0.3007(3) 0.0388(12) Uani 1 1 d . . .
N1 N 0.9463(3) 0.8670(2) 0.1759(2) 0.0288(9) Uani 1 1 d . . .
N2 N 0.9644(4) 0.9559(3) 0.2717(2) 0.0383(10) Uani 1 1 d . . .
N3 N 0.5516(4) 0.8078(2) 0.6149(2) 0.0303(9) Uani 1 1 d . . .
N4 N 0.6666(4) 0.8732(3) 0.7237(2) 0.0404(11) Uani 1 1 d . . .
O1 O 0.9262(3) 0.8296(2) 0.10904(18) 0.0318(8) Uani 1 1 d . . .
O3 O 0.7425(3) 0.8825(2) -0.01553(18) 0.0313(7) Uani 1 1 d . . .
O4 O 0.7038(3) 0.8368(2) 0.09925(18) 0.0293(7) Uani 1 1 d . . .
O5 O 0.6740(3) 0.6669(2) -0.10161(19) 0.0370(8) Uani 1 1 d . . .
O6 O 0.5561(3) 0.7526(2) -0.0444(2) 0.0404(9) Uani 1 1 d . . .
O7 O 0.8434(3) 0.6706(2) 0.0224(2) 0.0359(8) Uani 1 1 d . . .
O8 O 0.6407(3) 0.6762(2) 0.0472(2) 0.0398(9) Uani 1 1 d . . .
O2 O 0.8950(3) 0.7962(2) -0.04246(19) 0.0332(8) Uani 1 1 d . . .
O10 O 0.9971(6) 0.7372(3) -0.1194(3) 0.0801(19) Uani 1 1 d . . .
O11 O 1.1133(4) 0.8305(3) 0.0004(3) 0.0675(15) Uani 1 1 d . . .
O12 O 0.4826(3) 0.7905(2) 0.54986(18) 0.0321(8) Uani 1 1 d . . .
O14 O 0.2861(3) 0.8808(2) 0.52143(19) 0.0361(8) Uani 1 1 d . . .
O15 O 0.3188(3) 0.7971(2) 0.61735(19) 0.0389(9) Uani 1 1 d . . .
O16 O 0.1012(4) 0.7543(3) 0.5048(2) 0.0559(12) Uani 1 1 d . . .
O17 O 0.1299(3) 0.6778(2) 0.3840(2) 0.0417(9) Uani 1 1 d . . .
O18 O 0.2076(4) 0.6456(3) 0.5323(2) 0.0524(11) Uani 1 1 d . . .
O19 O 0.3310(3) 0.6428(2) 0.4408(2) 0.0398(9) Uani 1 1 d . . .
O13 O 0.3575(3) 0.7936(2) 0.41295(18) 0.0345(8) Uani 1 1 d . . .
O20 O 0.7273(4) 0.9303(3) 0.7791(2) 0.0598(13) Uani 1 1 d . . .
O21 O 0.5196(5) 0.7979(3) 0.3602(4) 0.087(2) Uani 1 1 d . . .
O22 O 0.3188(6) 0.7583(2) 0.2793(2) 0.0711(16) Uani 1 1 d . . .
O9 O 0.9706(5) 1.0210(3) 0.3116(2) 0.0582(12) Uani 1 1 d . . .
F10 F 0.3301(8) 0.7104(9) -0.0376(6) 0.232(6) Uani 1 1 d . . .
F6 F 0.5299(4) 0.8233(2) 0.1589(2) 0.0599(10) Uani 1 1 d . . .
F4 F 0.5312(3) 0.9370(2) 0.1580(2) 0.0554(10) Uani 1 1 d . . .
F21 F 0.2672(4) 1.0484(2) 0.62031(18) 0.0572(10) Uani 1 1 d . . .
F1 F 0.6414(4) 1.0370(2) -0.0158(2) 0.0624(11) Uani 1 1 d . . .
F3 F 0.7538(3) 1.0001(2) -0.0673(2) 0.0530(9) Uani 1 1 d . . .
F5 F 0.6812(3) 0.9217(3) 0.22229(17) 0.0588(10) Uani 1 1 d . . .
F19 F 0.2957(4) 1.0218(2) 0.5202(2) 0.0634(11) Uani 1 1 d . . .
F20 F 0.1260(4) 0.9738(3) 0.5268(3) 0.0783(14) Uani 1 1 d . . .
F8 F 0.6163(6) 0.5830(2) -0.2458(2) 0.0910(17) Uani 1 1 d . . .
F2 F 0.5725(4) 0.9352(3) -0.1061(2) 0.0876(16) Uani 1 1 d . . .
F7 F 0.6285(5) 0.5167(3) -0.1760(3) 0.0803(14) Uani 1 1 d . . .
F9 F 0.4638(5) 0.5083(3) -0.2361(3) 0.1040(19) Uani 1 1 d . . .
F12 F 0.2690(6) 0.6685(6) -0.1435(6) 0.238(7) Uani 1 1 d . . .
F11 F 0.3559(6) 0.7826(5) -0.0960(5) 0.153(3) Uani 1 1 d . . .
F17 F 0.5737(5) 0.6248(3) 0.1599(3) 0.106(2) Uani 1 1 d . . .
F16 F 0.5236(5) 0.5095(3) 0.0845(3) 0.0861(15) Uani 1 1 d . . .
F18 F 0.4479(5) 0.5925(3) 0.0603(3) 0.0953(17) Uani 1 1 d . . .
F13 F 1.0048(5) 0.6050(4) 0.0654(5) 0.139(3) Uani 1 1 d . . .
F14 F 0.8961(9) 0.5373(5) -0.0324(4) 0.164(4) Uani 1 1 d . . .
F15 F 0.8788(6) 0.5029(4) 0.0516(5) 0.153(3) Uani 1 1 d . . .
F27 F -0.0401(9) 0.7570(13) 0.5863(7) 0.327(12) Uani 1 1 d . A .
F26 F -0.0987(11) 0.7947(7) 0.5094(9) 0.228(6) Uani 1 1 d . A .
F25 F -0.1716(7) 0.6828(7) 0.5049(7) 0.200(5) Uani 1 1 d . A .
F30 F -0.1280(10) 0.5749(11) 0.2960(8) 0.292(9) Uani 1 1 d . A .
F28 F -0.0242(6) 0.6089(4) 0.2432(3) 0.123(3) Uani 1 1 d . A .
F29 F -0.0345(15) 0.5202(5) 0.2840(4) 0.260(8) Uani 1 1 d . A .
F34 F 0.2799(10) 0.4468(3) 0.3703(4) 0.163(4) Uani 1 1 d . . .
F23 F 0.3121(6) 0.9018(4) 0.7766(3) 0.109(2) Uani 1 1 d . . .
F24 F 0.4043(7) 0.8340(6) 0.7603(3) 0.157(4) Uani 1 1 d . . .
F22 F 0.2237(8) 0.7837(6) 0.7268(3) 0.229(6) Uani 1 1 d . . .
F33 F 0.2285(8) 0.5783(6) 0.6438(5) 0.202(5) Uani 1 1 d . . .
F32 F 0.0575(10) 0.5397(9) 0.5892(9) 0.232(6) Uani 1 1 d . . .
F31 F 0.143(2) 0.4796(11) 0.5591(9) 0.319(10) Uani 1 1 d . . .
P1 P 1.00055(12) 0.80827(8) -0.06282(7) 0.0316(3) Uani 1 1 d . . .
P2 P 0.40253(13) 0.80937(8) 0.35594(7) 0.0339(3) Uani 1 1 d . A .
Dy1 Dy 0.753493(19) 0.766418(13) 0.008384(11) 0.02570(7) Uani 1 1 d . . .
Dy2 Dy 0.28109(2) 0.750420(14) 0.493476(12) 0.02959(7) Uani 1 1 d . A .
F36 F 0.3312(15) 0.5386(6) 0.3254(6) 0.138(6) Uani 0.585(7) 1 d P A 1
F35 F 0.457(3) 0.534(2) 0.411(2) 0.207(17) Uani 0.585(7) 1 d P A 1
C64 C 0.355(2) 0.5241(11) 0.3848(12) 0.072(6) Uani 0.585(7) 1 d P A 1
C61 C 0.2080(13) 0.5762(8) 0.5234(7) 0.072(4) Uani 0.585(7) 1 d P A 1
C63 C 0.3064(14) 0.5716(8) 0.4358(8) 0.060(4) Uani 0.585(7) 1 d P A 1
C56 C -0.0015(11) 0.7148(9) 0.4760(9) 0.068(4) Uani 0.585(7) 1 d P A 1
C58 C 0.0200(9) 0.6463(6) 0.3694(6) 0.047(3) Uani 0.585(7) 1 d P A 1
C57 C -0.0487(10) 0.6602(8) 0.4102(7) 0.069(4) Uani 0.585(7) 1 d P A 1
H57 H -0.1278 0.6321 0.3930 0.083 Uiso 0.585(7) 1 calc PR A 1
C62 C 0.2558 0.5412 0.4792 0.082(5) Uani 0.585(7) 1 d P A 1
H62 H 0.2538 0.4912 0.4784 0.098 Uiso 0.585(7) 1 calc PR A 1
C56A C 0.138(2) 0.6344(11) 0.5645(11) 0.077(6) Uani 0.415(7) 1 d P A 2
C57A C 0.0483(19) 0.6660(18) 0.5636(14) 0.106(9) Uani 0.415(7) 1 d P A 2
H57A H -0.0059 0.6478 0.5848 0.127 Uiso 0.415(7) 1 calc PR A 2
C63A C 0.0933(12) 0.6066(8) 0.3538(6) 0.037(3) Uani 0.415(7) 1 d P A 2
C62A C 0.1447(14) 0.5516(8) 0.3634(8) 0.047(4) Uani 0.415(7) 1 d P A 2
H62A H 0.1024 0.4991 0.3419 0.056 Uiso 0.415(7) 1 calc PR A 2
C58A C 0.0374(18) 0.7256(15) 0.5312(14) 0.079(6) Uani 0.415(7) 1 d P A 2
C61A C 0.2617(17) 0.5760(9) 0.4062(10) 0.041(4) Uani 0.415(7) 1 d P A 2
C64A C 0.319(2) 0.5140(10) 0.4087(11) 0.050(5) Uani 0.415(7) 1 d P A 2
F35A F 0.3540(16) 0.5117(7) 0.4750(7) 0.113(6) Uani 0.415(7) 1 d P A 2
F36A F 0.429(3) 0.5414(15) 0.395(2) 0.122(13) Uani 0.415(7) 1 d P A 2
C60 C 0.1529(17) 0.5468(12) 0.5811(11) 0.216(14) Uani 1 1 d . A 2
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'
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'
F F 0.0171 0.0103 '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'
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
C10 C9 C8 120.0(5) . .
O3 C19 C20 128.0(5) . .
O3 C19 C18 115.0(4) . .
C20 C19 C18 117.0(4) . .
N1 C3 C1 108.5(5) . .
N1 C3 C2 107.0(4) . .
C1 C3 C2 110.4(6) . .
N1 C3 C4 101.3(4) . .
C1 C3 C4 115.4(5) . .
C2 C3 C4 113.4(5) . .
C12 C13 C8 119.7(5) . .
O11 C16 C17 110.4(6) . .
O21 C46 C47 108.9(7) . .
F15 C28 F14 103.6(8) . .
F15 C28 F13 107.3(8) . .
F14 C28 F13 103.0(8) . .
F15 C28 C29 117.5(7) . .
F14 C28 C29 111.8(7) . .
F13 C28 C29 112.2(6) . .
F7 C23 F9 105.7(6) . .
F7 C23 F8 105.9(7) . .
F9 C23 F8 109.0(6) . .
F7 C23 C24 112.1(6) . .
F9 C23 C24 113.1(7) . .
F8 C23 C24 110.7(5) . .
O5 C24 C25 128.6(6) . .
O5 C24 C23 112.5(6) . .
C25 C24 C23 118.8(6) . .
O14 C51 C52 129.3(6) . .
O14 C51 C50 114.0(5) . .
C52 C51 C50 116.6(5) . .
F19 C50 F20 108.8(5) . .
F19 C50 F21 107.6(5) . .
F20 C50 F21 107.2(5) . .
F19 C50 C51 111.9(4) . .
F20 C50 C51 109.6(5) . .
F21 C50 C51 111.6(5) . .
O7 C29 C30 127.7(6) . .
O7 C29 C28 115.6(6) . .
C30 C29 C28 116.6(6) . .
F16 C32 F18 109.2(7) . .
F16 C32 F17 112.0(7) . .
F18 C32 F17 102.4(7) . .
F16 C32 C31 114.2(7) . .
F18 C32 C31 110.9(6) . .
F17 C32 C31 107.6(6) . .
O6 C26 C25 125.0(7) . .
O6 C26 C27 116.9(6) . .
C25 C26 C27 117.8(6) . .
F30 C59 F29 100.0(12) . .
F30 C59 F28 106.6(9) . .
F29 C59 F28 109.6(9) . .
F30 C59 C58 94.0(12) . .
F29 C59 C58 126.3(8) . .
F28 C59 C58 115.4(7) . .
F30 C59 C63A 138.3(11) . .
F29 C59 C63A 86.0(10) . .
F28 C59 C63A 110.1(7) . .
C58 C59 C63A 52.3(7) . .
C37 C36 N4 114.1(7) . .
C37 C36 C35 123.5(8) . .
N4 C36 C35 103.3(5) . .
C37 C36 C38 102.7(9) . .
N4 C36 C38 102.6(7) . .
C35 C36 C38 108.7(7) . .
F12 C27 F10 106.3(11) . .
F12 C27 F11 105.9(10) . .
F10 C27 F11 104.6(10) . .
F12 C27 C26 116.3(8) . .
F10 C27 C26 109.8(8) . .
F11 C27 C26 113.1(7) . .
C53 C52 C51 120.3(5) . .
O15 C53 C52 127.4(5) . .
O15 C53 C54 114.8(6) . .
C52 C53 C54 117.8(5) . .
O8 C31 C30 127.7(6) . .
O8 C31 C32 115.4(6) . .
C30 C31 C32 116.9(6) . .
C24 C25 C26 120.4(6) . .
F22 C54 F23 114.0(8) . .
F22 C54 F24 107.7(9) . .
F23 C54 F24 95.4(8) . .
F22 C54 C53 113.9(8) . .
F23 C54 C53 116.2(6) . .
F24 C54 C53 107.5(6) . .
O4 C21 C20 127.8(4) . .
O4 C21 C22 113.0(4) . .
C20 C21 C22 119.1(4) . .
F6 C22 F5 107.1(5) . .
F6 C22 F4 107.1(5) . .
F5 C22 F4 106.9(5) . .
F6 C22 C21 111.6(5) . .
F5 C22 C21 110.2(4) . .
F4 C22 C21 113.6(4) . .
C13 C12 C11 119.9(5) . 2_775
C9 C10 C11 120.5(5) . 2_775
C10 C11 C12 119.9(5) 2_775 2_775
C10 C11 P1 121.6(4) 2_775 .
C12 C11 P1 118.5(4) 2_775 .
C41 C40 C45 120.1(5) . .
C41 C40 C39 119.8(4) . .
C45 C40 C39 119.7(4) . .
O10 C14 C15 122.9(10) . .
C21 C20 C19 120.6(4) . .
F26 C55 F27 109(2) . .
F26 C55 F25 109.2(13) . .
F27 C55 F25 101.2(15) . .
F26 C55 C58A 129.8(17) . .
F27 C55 C58A 80.4(15) . .
F25 C55 C58A 117.2(17) . .
F26 C55 C56 110.4(15) . .
F27 C55 C56 120.3(14) . .
F25 C55 C56 105.9(14) . .
C58A C55 C56 39.8(10) . .
N3 C39 N4 108.9(4) . .
N3 C39 C40 127.6(4) . .
N4 C39 C40 123.3(5) . .
C42 C41 C40 119.8(5) . .
C9 C8 C13 119.9(5) . .
C9 C8 C7 121.3(4) . .
C13 C8 C7 118.5(5) . .
C45 C44 C43 120.2(5) . 2_676
C29 C30 C31 119.9(6) . .
F3 C18 F2 107.1(5) . .
F3 C18 F1 106.7(5) . .
F2 C18 F1 106.8(5) . .
F3 C18 C19 111.9(4) . .
F2 C18 C19 110.1(5) . .
F1 C18 C19 113.9(5) . .
C41 C42 C43 119.9(5) . 2_676
N1 C7 N2 108.8(4) . .
N1 C7 C8 127.1(4) . .
N2 C7 C8 123.8(5) . .
C34 C35 C33 110.0(8) . .
C34 C35 N3 107.9(5) . .
C33 C35 N3 107.4(5) . .
C34 C35 C36 115.2(7) . .
C33 C35 C36 114.1(7) . .
N3 C35 C36 101.4(4) . .
C44 C45 C40 119.5(5) . .
C44 C43 C42 120.4(5) 2_676 2_676
C44 C43 P2 120.9(4) 2_676 .
C42 C43 P2 118.7(4) 2_676 .
C49 C48 O22 114.6(8) . .
N2 C4 C5 110.3(5) . .
N2 C4 C6 105.0(5) . .
C5 C4 C6 108.4(5) . .
N2 C4 C3 101.6(4) . .
C5 C4 C3 117.2(5) . .
C6 C4 C3 113.6(5) . .
O1 N1 C7 125.6(4) . .
O1 N1 C3 120.8(4) . .
C7 N1 C3 113.5(4) . .
O9 N2 C7 124.8(5) . .
O9 N2 C4 122.7(4) . .
C7 N2 C4 111.4(4) . .
O12 N3 C39 125.9(4) . .
O12 N3 C35 120.6(4) . .
C39 N3 C35 113.5(4) . .
O20 N4 C39 125.2(5) . .
O20 N4 C36 121.7(5) . .
C39 N4 C36 112.5(5) . .
N1 O1 Dy1 133.2(3) . .
C19 O3 Dy1 130.5(3) . .
C21 O4 Dy1 131.2(3) . .
C24 O5 Dy1 133.9(4) . .
C26 O6 Dy1 136.9(4) . .
C29 O7 Dy1 135.2(4) . .
C31 O8 Dy1 138.0(4) . .
P1 O2 Dy1 166.5(2) . .
C14 O10 P1 132.6(6) . .
C16 O11 P1 124.5(4) . .
N3 O12 Dy2 135.8(3) . .
C51 O14 Dy2 130.0(4) . .
C53 O15 Dy2 133.1(4) . .
C58A O16 C56 52.6(12) . .
C58A O16 Dy2 136.3(13) . .
C56 O16 Dy2 137.5(7) . .
C63A O17 C58 66.4(8) . .
C63A O17 Dy2 128.5(7) . .
C58 O17 Dy2 131.7(6) . .
C56A O18 C61 90.2(11) . .
C56A O18 Dy2 131.4(10) . .
C61 O18 Dy2 137.9(7) . .
C61A O19 C63 34.9(8) . .
C61A O19 Dy2 125.8(8) . .
C63 O19 Dy2 137.9(8) . .
P2 O13 Dy2 171.7(2) . .
C46 O21 P2 129.6(4) . .
C48 O22 P2 124.4(5) . .
C55 F27 C58A 57.5(12) . .
C64A F34 C64 32.5(10) . .
O2 P1 O10 113.5(3) . .
O2 P1 O11 113.8(3) . .
O10 P1 O11 106.6(4) . .
O2 P1 C11 112.2(2) . .
O10 P1 C11 106.0(3) . .
O11 P1 C11 103.9(2) . .
O13 P2 O21 114.9(3) . .
O13 P2 O22 113.7(3) . .
O21 P2 O22 105.3(4) . .
O13 P2 C43 112.3(2) . .
O21 P2 C43 107.3(3) . .
O22 P2 C43 102.2(2) . .
O2 Dy1 O8 148.04(12) . .
O2 Dy1 O4 134.30(12) . .
O8 Dy1 O4 73.08(13) . .
O2 Dy1 O5 78.21(13) . .
O8 Dy1 O5 84.18(13) . .
O4 Dy1 O5 142.94(13) . .
O2 Dy1 O3 76.96(12) . .
O8 Dy1 O3 134.23(12) . .
O4 Dy1 O3 72.18(11) . .
O5 Dy1 O3 107.15(12) . .
O2 Dy1 O6 124.59(14) . .
O8 Dy1 O6 72.34(14) . .
O4 Dy1 O6 74.75(13) . .
O5 Dy1 O6 70.58(13) . .
O3 Dy1 O6 70.46(13) . .
O2 Dy1 O1 77.09(13) . .
O8 Dy1 O1 102.55(13) . .
O4 Dy1 O1 72.82(12) . .
O5 Dy1 O1 142.11(12) . .
O3 Dy1 O1 94.68(12) . .
O6 Dy1 O1 147.18(12) . .
O2 Dy1 O7 78.33(12) . .
O8 Dy1 O7 71.17(13) . .
O4 Dy1 O7 123.07(12) . .
O5 Dy1 O7 73.64(13) . .
O3 Dy1 O7 154.47(12) . .
O6 Dy1 O7 130.60(13) . .
O1 Dy1 O7 73.56(13) . .
O13 Dy2 O18 147.72(14) . .
O13 Dy2 O12 76.26(13) . .
O18 Dy2 O12 103.67(15) . .
O13 Dy2 O16 124.30(16) . .
O18 Dy2 O16 73.33(18) . .
O12 Dy2 O16 146.41(14) . .
O13 Dy2 O15 135.38(14) . .
O18 Dy2 O15 71.59(15) . .
O12 Dy2 O15 72.12(13) . .
O16 Dy2 O15 75.39(15) . .
O13 Dy2 O14 77.57(12) . .
O18 Dy2 O14 134.29(14) . .
O12 Dy2 O14 91.01(13) . .
O16 Dy2 O14 71.07(15) . .
O15 Dy2 O14 72.41(13) . .
O13 Dy2 O17 78.02(14) . .
O18 Dy2 O17 84.98(15) . .
O12 Dy2 O17 143.36(13) . .
O16 Dy2 O17 70.22(15) . .
O15 Dy2 O17 142.73(14) . .
O14 Dy2 O17 108.40(13) . .
O13 Dy2 O19 78.65(13) . .
O18 Dy2 O19 70.15(15) . .
O12 Dy2 O19 76.79(13) . .
O16 Dy2 O19 129.47(15) . .
O15 Dy2 O19 122.18(13) . .
O14 Dy2 O19 155.27(13) . .
O17 Dy2 O19 72.90(14) . .
F35 C64 F36 113(3) . .
F35 C64 F34 114(2) . .
F36 C64 F34 105.5(19) . .
F35 C64 C63 113(3) . .
F36 C64 C63 108.9(16) . .
F34 C64 C63 101.2(17) . .
O18 C61 C62 124.1(9) . .
O19 C63 C62 122.0(12) . .
O19 C63 C64 115.5(14) . .
C62 C63 C64 121.9(13) . .
O16 C56 C57 125.8(12) . .
O16 C56 C55 109.5(13) . .
C57 C56 C55 124.4(12) . .
O17 C58 C57 129.0(11) . .
O17 C58 C59 110.9(9) . .
C57 C58 C59 120.0(10) . .
C56 C57 C58 120.5(11) . .
C61 C62 C63 126.6(8) . .
O18 C56A C57A 126.5(19) . .
O18 C56A C60 98.7(17) . .
C57A C56A C60 131.3(19) . .
C56A C57A C58A 122.6(18) . .
O17 C63A C62A 130.0(12) . .
O17 C63A C59 107.9(10) . .
C62A C63A C59 122.2(11) . .
C63A C62A C61A 119.2(13) . .
O16 C58A C57A 125(2) . .
O16 C58A C55 119(2) . .
C57A C58A C55 115.8(18) . .
O16 C58A F27 136(2) . .
C57A C58A F27 91.0(17) . .
C55 C58A F27 42.1(9) . .
O19 C61A C62A 129.8(14) . .
O19 C61A C64A 112.6(16) . .
C62A C61A C64A 117.5(15) . .
F34 C64A F35A 106.1(16) . .
F34 C64A F36A 101(2) . .
F35A C64A F36A 103(2) . .
F34 C64A C61A 127.1(19) . .
F35A C64A C61A 109.8(16) . .
F36A C64A C61A 107.4(19) . .
F31 C60 F32 100.1(12) . .
F31 C60 F33 110(2) . .
F32 C60 F33 106(2) . .
F31 C60 C56A 150.0(18) . .
F32 C60 C56A 82(2) . .
F33 C60 C56A 97.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C4 1.519(8) .
C9 C10 1.372(7) .
C9 C8 1.403(7) .
C19 O3 1.254(6) .
C19 C20 1.395(7) .
C19 C18 1.532(7) .
C3 N1 1.505(6) .
C3 C1 1.513(8) .
C3 C2 1.536(9) .
C3 C4 1.550(8) .
C13 C12 1.386(7) .
C13 C8 1.404(7) .
C16 O11 1.426(7) .
C16 C17 1.466(11) .
C46 O21 1.432(8) .
C46 C47 1.449(12) .
C28 F15 1.264(8) .
C28 F14 1.286(10) .
C28 F13 1.288(10) .
C28 C29 1.509(9) .
C23 F7 1.299(9) .
C23 F9 1.310(9) .
C23 F8 1.330(8) .
C23 C24 1.543(9) .
C24 O5 1.256(8) .
C24 C25 1.383(10) .
C51 O14 1.256(6) .
C51 C52 1.402(8) .
C51 C50 1.542(8) .
C50 F19 1.315(7) .
C50 F20 1.326(7) .
C50 F21 1.331(6) .
C29 O7 1.248(7) .
C29 C30 1.396(10) .
C32 F16 1.279(9) .
C32 F18 1.323(10) .
C32 F17 1.353(9) .
C32 C31 1.547(9) .
C26 O6 1.221(8) .
C26 C25 1.412(10) .
C26 C27 1.518(10) .
C59 F30 1.158(11) .
C59 F29 1.171(10) .
C59 F28 1.294(9) .
C59 C58 1.527(14) .
C59 C63A 1.611(15) .
C36 C37 1.390(11) .
C36 N4 1.485(8) .
C36 C35 1.538(9) .
C36 C38 1.646(14) .
C27 F12 1.231(10) .
C27 F10 1.258(12) .
C27 F11 1.290(11) .
C52 C53 1.392(9) .
C6 C4 1.536(8) .
C53 O15 1.231(7) .
C53 C54 1.538(9) .
C31 O8 1.241(7) .
C31 C30 1.399(10) .
C54 F22 1.202(11) .
C54 F23 1.278(9) .
C54 F24 1.381(11) .
C21 O4 1.255(6) .
C21 C20 1.392(7) .
C21 C22 1.529(7) .
C22 F6 1.323(7) .
C22 F5 1.336(7) .
C22 F4 1.336(6) .
C12 C11 1.404(7) 2_775
C10 C11 1.395(7) 2_775
C11 C10 1.395(7) 2_775
C11 C12 1.404(7) 2_775
C11 P1 1.782(5) .
C40 C41 1.398(7) .
C40 C45 1.411(7) .
C40 C39 1.459(7) .
C14 O10 1.323(10) .
C14 C15 1.355(12) .
C34 C35 1.496(10) .
C33 C35 1.512(10) .
C55 F26 1.165(18) .
C55 F27 1.201(17) .
C55 F25 1.329(17) .
C55 C58A 1.51(2) .
C55 C56 1.588(18) .
C39 N3 1.326(6) .
C39 N4 1.360(6) .
C41 C42 1.382(7) .
C8 C7 1.469(7) .
C44 C45 1.377(7) .
C44 C43 1.394(7) 2_676
C18 F3 1.324(7) .
C18 F2 1.328(7) .
C18 F1 1.331(6) .
C42 C43 1.396(7) 2_676
C7 N1 1.315(7) .
C7 N2 1.371(6) .
C35 N3 1.513(6) .
C49 C48 1.373(12) .
C43 C44 1.394(7) 2_676
C43 C42 1.396(7) 2_676
C43 P2 1.782(5) .
C48 O22 1.430(8) .
C4 N2 1.493(7) .
N1 O1 1.313(5) .
N2 O9 1.280(6) .
N3 O12 1.306(5) .
N4 O20 1.268(6) .
O1 Dy1 2.386(3) .
O3 Dy1 2.373(3) .
O4 Dy1 2.346(3) .
O5 Dy1 2.356(4) .
O6 Dy1 2.374(4) .
O7 Dy1 2.401(3) .
O8 Dy1 2.331(4) .
O2 P1 1.471(4) .
O2 Dy1 2.291(3) .
O10 P1 1.541(5) .
O11 P1 1.547(5) .
O12 Dy2 2.347(4) .
O14 Dy2 2.370(4) .
O15 Dy2 2.360(4) .
O16 C58A 1.16(2) .
O16 C56 1.223(14) .
O16 Dy2 2.360(4) .
O17 C63A 1.246(14) .
O17 C58 1.283(11) .
O17 Dy2 2.373(4) .
O18 C56A 1.23(2) .
O18 C61 1.278(16) .
O18 Dy2 2.342(4) .
O19 C61A 1.248(18) .
O19 C63 1.267(15) .
O19 Dy2 2.385(4) .
O13 P2 1.471(4) .
O13 Dy2 2.297(3) .
O21 P2 1.535(5) .
O22 P2 1.566(5) .
F27 C58A 1.77(2) .
F34 C64A 1.220(18) .
F34 C64 1.43(2) .
F33 C60 1.286(16) .
F32 C60 1.23(3) .
F31 C60 1.21(3) .
F36 C64 1.28(2) .
F35 C64 1.21(5) .
C64 C63 1.56(3) .
C61 C62 1.352(17) .
C63 C62 1.356(16) .
C56 C57 1.37(2) .
C58 C57 1.379(17) .
C56A C57A 1.41(3) .
C56A C60 1.80(3) .
C57A C58A 1.44(4) .
C63A C62A 1.38(2) .
C62A C61A 1.41(3) .
C61A C64A 1.53(2) .
C64A F35A 1.33(2) .
C64A F36A 1.47(4) .
