#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302433.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_4302433
loop_
_publ_author_name
'Jean-Pascal Sutter'
'Sébastien Dhers'
'Jean-Pierre Costes'
'Carine Duhayon'
'Laure Vendier'
'Raghunathan Rajamani'
'S. Ramasesha'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       jean-pascal.sutter@lcc-toulouse.fr
_publ_contact_author_name        'J.-P. Sutter'
_publ_section_title
;
Hetero-Metallic {3d-4f-5d} Complexes: Preparation and Magnetic Behavior of
Trinuclear [(LMe2Ni-Ln){W(CN)8}] Compounds (Ln = Gd, Tb, Dy, Ho, Er, Y;
LMe2= Schiff base) and Variable SMM Characteristics for the Tb Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5820
_journal_page_last               5828
_journal_paper_doi               10.1021/ic900003m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H59 Dy N15 Ni O9 W, H2 O'
_chemical_formula_sum            'C44 H61 Dy N15 Ni O10 W'
_chemical_formula_weight         1365.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8310(6)
_cell_length_b                   26.5384(16)
_cell_length_c                   19.7450(11)
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    180
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     5928.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.723
_diffrn_measured_fraction_theta_max 0.648
_diffrn_measurement_device       'Bruker Apex2'
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76096
_diffrn_reflns_theta_full        29.339
_diffrn_reflns_theta_max         31.890
_diffrn_reflns_theta_min         1.323
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.17
_refine_diff_density_min         -3.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000675
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.72 -2.28 2.52 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0708
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0690
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                8984
_reflns_number_total             13218
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0778
_oxford_reflns_number_all        13186
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic900003m_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C44 H61Dy1 N15 Ni1 O10 W1'
_cod_database_code               4302433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
W1 W 0.69181(3) 0.366469(15) 0.72176(2) 0.0219 1.0000 Uani . . . . . . .
Ni1 Ni 1.07414(11) 0.26328(5) 0.84767(7) 0.0244 1.0000 Uani . . . . . . .
Dy1 Dy 0.94170(5) 0.14899(2) 0.84645(3) 0.0332 1.0000 Uani . . . . . . .
C1 C 0.8398(8) 0.3140(3) 0.7531(5) 0.0213 1.0000 Uani . . . . . . .
C2 C 0.6833(12) 0.3277(5) 0.6233(6) 0.0421 1.0000 Uani . . . . . . .
C3 C 0.6093(12) 0.2956(5) 0.7285(7) 0.0413 1.0000 Uani . . . . . . .
C4 C 0.5299(11) 0.3795(4) 0.7474(7) 0.0356 1.0000 Uani . . . . . . .
C5 C 0.5804(12) 0.4089(7) 0.6355(8) 0.0534 1.0000 Uani . . . . . . .
C6 C 0.7066(10) 0.4417(5) 0.7617(7) 0.0381 1.0000 Uani . . . . . . .
C7 C 0.7474(10) 0.3602(4) 0.8367(6) 0.0351 1.0000 Uani . . . . . . .
C8 C 0.8338(9) 0.4026(4) 0.6920(5) 0.0294 1.0000 Uani . . . . . . .
C9 C 0.9036(18) 0.1108(6) 1.0135(8) 0.0644 1.0000 Uani . . . . . . .
C10 C 0.9668(10) 0.1945(5) 1.0120(7) 0.0402 1.0000 Uani . . . . . . .
C11 C 0.9688(13) 0.2044(6) 1.0828(7) 0.0478 1.0000 Uani . . . . . . .
C12 C 0.9972(12) 0.2506(6) 1.1126(6) 0.0458 1.0000 Uani . . . . . . .
C13 C 1.0237(12) 0.2896(5) 1.0730(6) 0.0423 1.0000 Uani . . . . . . .
C14 C 1.0262(11) 0.2811(5) 1.0034(6) 0.0379 1.0000 Uani . . . . . . .
C15 C 0.9935(10) 0.2352(4) 0.9717(5) 0.0309 1.0000 Uani . . . . . . .
C16 C 1.0539(11) 0.3247(4) 0.9662(6) 0.0349 1.0000 Uani . . . . . . .
C17 C 1.0914(10) 0.3754(4) 0.8780(6) 0.0336 1.0000 Uani . . . . . . .
C18 C 1.1972(11) 0.3772(5) 0.8470(6) 0.0383 1.0000 Uani . . . . . . .
C19 C 1.1768(10) 0.3458(4) 0.7802(6) 0.0339 1.0000 Uani . . . . . . .
C20 C 1.2363(9) 0.2637(4) 0.7627(6) 0.0331 1.0000 Uani . . . . . . .
C21 C 1.2342(9) 0.2085(4) 0.7571(6) 0.0316 1.0000 Uani . . . . . . .
C22 C 1.1482(10) 0.1778(4) 0.7734(6) 0.0303 1.0000 Uani . . . . . . .
C23 C 1.3182(11) 0.1861(5) 0.7289(6) 0.0391 1.0000 Uani . . . . . . .
C24 C 1.3153(13) 0.1370(5) 0.7133(8) 0.0491 1.0000 Uani . . . . . . .
C25 C 1.2282(12) 0.1065(5) 0.7264(7) 0.0430 1.0000 Uani . . . . . . .
C26 C 1.1471(10) 0.1266(4) 0.7559(6) 0.0333 1.0000 Uani . . . . . . .
C27 C 1.0491(16) 0.0483(5) 0.7565(9) 0.0558 1.0000 Uani . . . . . . .
C28 C 1.2019(13) 0.4333(5) 0.8234(9) 0.0495 1.0000 Uani . . . . . . .
C29 C 1.3129(12) 0.3622(6) 0.9004(7) 0.0473 1.0000 Uani . . . . . . .
C30 C 1.2466(13) 0.2099(6) 0.9713(8) 0.0507 1.0000 Uani . . . . . . .
C31 C 1.394(3) 0.2573(10) 1.0611(15) 0.1022 1.0000 Uani . . . . . . .
C32 C 1.312(3) 0.1740(10) 1.0858(16) 0.1009 1.0000 Uani . . . . . . .
C33 C 1.1405(13) 0.0603(6) 0.9309(9) 0.0509 1.0000 Uani . . . . . . .
C34 C 1.331(3) 0.0773(11) 0.9236(16) 0.1084 1.0000 Uani . . . . . . .
C35 C 1.289(3) -0.0038(10) 0.9708(15) 0.1018 1.0000 Uani . . . . . . .
C36 C 0.7515(11) 0.0603(4) 0.8202(7) 0.0373 1.0000 Uani . . . . . . .
C37 C 0.5678(16) 0.0147(7) 0.7849(10) 0.0656 1.0000 Uani . . . . . . .
C38 C 0.7568(17) -0.0229(7) 0.8555(10) 0.0638 1.0000 Uani . . . . . . .
C39 C 0.784(2) 0.1741(9) 0.6829(12) 0.0786 1.0000 Uani . . . . . . .
C40 C 0.816(3) 0.1093(12) 0.6014(18) 0.1186 1.0000 Uani . . . . . . .
C41 C 0.701(3) 0.1750(11) 0.5476(16) 0.1123 1.0000 Uani . . . . . . .
C42 C 0.7088(11) 0.2092(5) 0.8700(6) 0.0384 1.0000 Uani . . . . . . .
C43 C 0.5543(14) 0.1614(6) 0.8968(9) 0.0563 1.0000 Uani . . . . . . .
C44 C 0.5573(15) 0.2547(6) 0.9023(8) 0.0530 1.0000 Uani . . . . . . .
N1 N 0.9164(7) 0.2866(3) 0.7742(4) 0.0240 1.0000 Uani . . . . . . .
N2 N 0.6810(13) 0.3099(5) 0.5729(6) 0.0555 1.0000 Uani . . . . . . .
N3 N 0.5688(11) 0.2549(4) 0.7293(7) 0.0489 1.0000 Uani . . . . . . .
N4 N 0.4424(10) 0.3880(5) 0.7590(8) 0.0575 1.0000 Uani . . . . . . .
N5 N 0.5181(16) 0.4321(8) 0.5905(8) 0.0864 1.0000 Uani . . . . . . .
N6 N 0.7151(13) 0.4829(4) 0.7826(10) 0.0661 1.0000 Uani . . . . . . .
N7 N 0.7764(11) 0.3563(4) 0.8968(7) 0.0499 1.0000 Uani . . . . . . .
N8 N 0.9084(9) 0.4223(4) 0.6756(5) 0.0416 1.0000 Uani . . . . . . .
N9 N 1.0720(8) 0.3253(3) 0.9056(5) 0.0326 1.0000 Uani . . . . . . .
N10 N 1.1737(8) 0.2916(3) 0.7905(5) 0.0311 1.0000 Uani . . . . . . .
N11 N 1.3137(12) 0.2112(5) 1.0357(8) 0.0556 1.0000 Uani . . . . . . .
N12 N 1.2505(11) 0.0458(4) 0.9398(7) 0.0475 1.0000 Uani . . . . . . .
N13 N 0.6957(11) 0.0196(4) 0.8212(6) 0.0469 1.0000 Uani . . . . . . .
N14 N 0.7523(18) 0.1562(7) 0.6159(12) 0.0886 1.0000 Uani . . . . . . .
N15 N 0.6136(10) 0.2080(5) 0.8899(6) 0.0472 1.0000 Uani . . . . . . .
O1 O 0.9437(9) 0.1510(3) 0.9787(5) 0.0443 1.0000 Uani . . . . . . .
O2 O 0.9883(8) 0.2239(3) 0.9053(4) 0.0360 1.0000 Uani . . . . . . .
O3 O 1.0698(7) 0.1940(3) 0.8036(4) 0.0325 1.0000 Uani . . . . . . .
O4 O 1.0561(8) 0.1001(3) 0.7702(5) 0.0396 1.0000 Uani . . . . . . .
O5 O 1.2404(8) 0.2435(4) 0.9263(5) 0.0444 1.0000 Uani . . . . . . .
O6 O 1.1042(9) 0.1038(3) 0.9180(5) 0.0493 1.0000 Uani . . . . . . .
O7 O 0.8556(9) 0.0698(3) 0.8448(6) 0.0469 1.0000 Uani . . . . . . .
O8 O 0.8289(10) 0.1508(4) 0.7337(6) 0.0560 1.0000 Uani . . . . . . .
O9 O 0.7573(9) 0.1717(4) 0.8558(6) 0.0494 1.0000 Uani . . . . . . .
O10 O 0.423(2) 0.4887(10) 0.0769(10) 0.0613 0.5000 Uani . . . . . . .
O11 O 0.416(3) 0.5387(11) 0.0714(15) 0.0985 0.5000 Uani . . . . . . .
H91 H 0.9083 0.0800 0.9890 0.0951 1.0000 Uiso R . . . . . .
H92 H 0.9549 0.1086 1.0613 0.0950 1.0000 Uiso R . . . . . .
H93 H 0.8237 0.1160 1.0142 0.0951 1.0000 Uiso R . . . . . .
H111 H 0.9518 0.1785 1.1100 0.0590 1.0000 Uiso R . . . . . .
H121 H 1.0009 0.2556 1.1597 0.0490 1.0000 Uiso R . . . . . .
H131 H 1.0363 0.3219 1.0921 0.0499 1.0000 Uiso R . . . . . .
H161 H 1.0570 0.3558 0.9889 0.0389 1.0000 Uiso R . . . . . .
H171 H 1.1023 0.3998 0.9158 0.0402 1.0000 Uiso R . . . . . .
H172 H 1.0213 0.3838 0.8401 0.0401 1.0000 Uiso R . . . . . .
H201 H 1.2895 0.2797 0.7433 0.0350 1.0000 Uiso R . . . . . .
H231 H 1.3769 0.2059 0.7198 0.0490 1.0000 Uiso R . . . . . .
H241 H 1.3726 0.1229 0.6957 0.0591 1.0000 Uiso R . . . . . .
H251 H 1.2291 0.0721 0.7175 0.0500 1.0000 Uiso R . . . . . .
H271 H 1.0334 0.0310 0.7974 0.0960 1.0000 Uiso R . . . . . .
H272 H 1.1244 0.0362 0.7498 0.0960 1.0000 Uiso R . . . . . .
H273 H 0.9828 0.0430 0.7127 0.0961 1.0000 Uiso R . . . . . .
H281 H 1.2395 0.4344 0.7865 0.0811 1.0000 Uiso R . . . . . .
H282 H 1.2450 0.4542 0.8621 0.0810 1.0000 Uiso R . . . . . .
H283 H 1.1222 0.4456 0.8055 0.0810 1.0000 Uiso R . . . . . .
H291 H 1.3759 0.3678 0.8798 0.0620 1.0000 Uiso R . . . . . .
H292 H 1.3249 0.3828 0.9417 0.0621 1.0000 Uiso R . . . . . .
H293 H 1.3123 0.3273 0.9132 0.0619 1.0000 Uiso R . . . . . .
H301 H 1.1979 0.1820 0.9579 0.0560 1.0000 Uiso R . . . . . .
H311 H 1.4695 0.2453 1.0899 0.1480 1.0000 Uiso R . . . . . .
H312 H 1.4043 0.2758 1.0217 0.1480 1.0000 Uiso R . . . . . .
H313 H 1.3593 0.2787 1.0888 0.1480 1.0000 Uiso R . . . . . .
H331 H 1.0845 0.0356 0.9316 0.0590 1.0000 Uiso R . . . . . .
H351 H 1.3566 -0.0001 1.0116 0.1470 1.0000 Uiso R . . . . . .
H352 H 1.2251 -0.0185 0.9849 0.1470 1.0000 Uiso R . . . . . .
H353 H 1.3082 -0.0252 0.9368 0.1470 1.0000 Uiso R . . . . . .
H361 H 0.7042 0.0868 0.7974 0.0410 1.0000 Uiso R . . . . . .
H371 H 0.5269 -0.0020 0.8140 0.0930 1.0000 Uiso R . . . . . .
H372 H 0.5369 0.0482 0.7740 0.0930 1.0000 Uiso R . . . . . .
H373 H 0.5572 -0.0039 0.7417 0.0931 1.0000 Uiso R . . . . . .
H381 H 0.7292 -0.0527 0.8283 0.0911 1.0000 Uiso R . . . . . .
H382 H 0.7440 -0.0257 0.9010 0.0910 1.0000 Uiso R . . . . . .
H383 H 0.8397 -0.0185 0.8615 0.0909 1.0000 Uiso R . . . . . .
H391 H 0.7654 0.2077 0.6879 0.0960 1.0000 Uiso R . . . . . .
H401 H 0.8545 0.1167 0.5658 0.1801 1.0000 Uiso R . . . . . .
H402 H 0.8753 0.1009 0.6449 0.1801 1.0000 Uiso R . . . . . .
H403 H 0.7637 0.0811 0.5866 0.1800 1.0000 Uiso R . . . . . .
H411 H 0.7151 0.1552 0.5103 0.1700 1.0000 Uiso R . . . . . .
H412 H 0.7315 0.2084 0.5464 0.1700 1.0000 Uiso R . . . . . .
H413 H 0.6173 0.1769 0.5413 0.1700 1.0000 Uiso R . . . . . .
H421 H 0.7406 0.2401 0.8637 0.0410 1.0000 Uiso R . . . . . .
H431 H 0.5730 0.1576 0.9535 0.0950 1.0000 Uiso R . . . . . .
H432 H 0.5956 0.1323 0.8740 0.0950 1.0000 Uiso R . . . . . .
H433 H 0.4603 0.1657 0.8700 0.0949 1.0000 Uiso R . . . . . .
H321 H 1.3694 0.1894 1.1401 0.1460 1.0000 Uiso R . . . . . .
H322 H 1.3479 0.1374 1.0691 0.1459 1.0000 Uiso R . . . . . .
H40 H 1.2121 0.1717 1.0817 0.1460 1.0000 Uiso R . . . . . .
H344 H 1.2868 0.1069 0.9038 0.1257 1.0000 Uiso R . . . . . .
H345 H 1.3928 0.0863 0.9653 0.1257 1.0000 Uiso R . . . . . .
H346 H 1.3640 0.0624 0.8895 0.1257 1.0000 Uiso R . . . . . .
H441 H 0.6012 0.2838 0.8939 0.0736 1.0000 Uiso R . . . . . .
H442 H 0.5542 0.2553 0.9509 0.0736 1.0000 Uiso R . . . . . .
H443 H 0.4776 0.2558 0.8703 0.0736 1.0000 Uiso R . . . . . .
H191 H 1.2400 0.3529 0.7594 0.0435 1.0000 Uiso R . . . . . .
H192 H 1.1018 0.3558 0.7475 0.0435 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . W1 . C2 . 77.0(5) yes
C1 . W1 . C3 . 76.4(4) yes
C2 . W1 . C3 . 74.7(5) yes
C1 . W1 . C4 . 137.2(4) yes
C2 . W1 . C4 . 118.4(5) yes
C3 . W1 . C4 . 70.9(4) yes
C1 . W1 . C5 . 144.8(4) yes
C2 . W1 . C5 . 71.4(6) yes
C3 . W1 . C5 . 109.0(6) yes
C4 . W1 . C5 . 73.7(5) yes
C1 . W1 . C6 . 121.3(4) yes
C2 . W1 . C6 . 138.6(5) yes
C3 . W1 . C6 . 142.0(4) yes
C4 . W1 . C6 . 75.2(4) yes
C5 . W1 . C6 . 76.5(6) yes
C1 . W1 . C7 . 71.5(4) yes
C2 . W1 . C7 . 144.7(5) yes
C3 . W1 . C7 . 82.7(5) yes
C4 . W1 . C7 . 77.6(4) yes
C5 . W1 . C7 . 142.8(5) yes
C1 . W1 . C8 . 74.7(4) yes
C2 . W1 . C8 . 78.7(4) yes
C3 . W1 . C8 . 144.3(4) yes
C4 . W1 . C8 . 144.2(4) yes
C5 . W1 . C8 . 84.1(5) yes
C6 . W1 . C7 . 73.7(4) yes
C6 . W1 . C8 . 72.5(4) yes
C7 . W1 . C8 . 107.2(4) yes
N1 . Ni1 . N9 . 89.7(4) yes
N1 . Ni1 . N10 . 92.9(3) yes
N9 . Ni1 . N10 . 96.9(4) yes
N1 . Ni1 . O2 . 92.9(3) yes
N9 . Ni1 . O2 . 90.6(3) yes
N10 . Ni1 . O2 . 170.5(4) yes
N1 . Ni1 . O3 . 93.7(3) yes
N9 . Ni1 . O3 . 169.8(3) yes
N10 . Ni1 . O3 . 92.5(3) yes
O2 . Ni1 . O3 . 79.6(3) yes
N1 . Ni1 . O5 . 176.6(4) yes
N9 . Ni1 . O5 . 87.2(4) yes
N10 . Ni1 . O5 . 86.3(4) yes
O2 . Ni1 . O5 . 88.4(3) yes
O3 . Ni1 . O5 . 89.5(4) yes
O1 . Dy1 . O2 . 62.8(3) yes
O1 . Dy1 . O3 . 123.3(3) yes
O2 . Dy1 . O3 . 69.2(2) yes
O1 . Dy1 . O4 . 136.5(3) yes
O2 . Dy1 . O4 . 129.0(3) yes
O3 . Dy1 . O4 . 62.5(2) yes
O1 . Dy1 . O6 . 69.1(3) yes
O2 . Dy1 . O6 . 96.0(3) yes
O3 . Dy1 . O6 . 88.5(3) yes
O4 . Dy1 . O6 . 68.1(3) yes
O1 . Dy1 . O7 . 84.8(3) yes
O2 . Dy1 . O7 . 146.1(3) yes
O3 . Dy1 . O7 . 143.4(3) yes
O4 . Dy1 . O7 . 81.0(3) yes
O6 . Dy1 . O7 . 80.0(4) yes
O1 . Dy1 . O8 . 145.6(4) yes
O2 . Dy1 . O8 . 118.2(4) yes
O3 . Dy1 . O8 . 83.5(4) yes
O4 . Dy1 . O8 . 72.5(4) yes
O6 . Dy1 . O8 . 138.9(4) yes
O1 . Dy1 . O9 . 69.4(3) yes
O2 . Dy1 . O9 . 80.0(3) yes
O3 . Dy1 . O9 . 129.5(3) yes
O4 . Dy1 . O9 . 145.4(3) yes
O6 . Dy1 . O9 . 134.9(3) yes
O7 . Dy1 . O8 . 82.8(4) yes
O7 . Dy1 . O9 . 79.5(3) yes
O8 . Dy1 . O9 . 76.8(4) yes
W1 . C1 . N1 . 175.2(7) yes
W1 . C2 . N2 . 177.1(12) yes
W1 . C3 . N3 . 175.0(11) yes
W1 . C4 . N4 . 177.2(12) yes
W1 . C5 . N5 . 177.7(13) yes
W1 . C6 . N6 . 179.0(11) yes
W1 . C7 . N7 . 179.1(11) yes
W1 . C8 . N8 . 179.1(11) yes
O1 . C9 . H91 . 108.6 no
O1 . C9 . H92 . 108.3 no
H91 . C9 . H92 . 109.2 no
O1 . C9 . H93 . 111.7 no
H91 . C9 . H93 . 109.4 no
H92 . C9 . H93 . 109.6 no
C11 . C10 . C15 . 117.8(12) yes
C11 . C10 . O1 . 126.6(11) yes
C15 . C10 . O1 . 115.5(10) yes
C10 . C11 . C12 . 121.7(11) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 119.0 no
C11 . C12 . C13 . 119.9(10) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 120.4 no
C12 . C13 . C14 . 120.3(12) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.5(10) yes
C13 . C14 . C16 . 115.9(11) yes
C15 . C14 . C16 . 123.4(9) yes
C10 . C15 . C14 . 119.7(10) yes
C10 . C15 . O2 . 115.2(10) yes
C14 . C15 . O2 . 125.1(9) yes
C14 . C16 . N9 . 127.3(10) yes
C14 . C16 . H161 . 116.3 no
N9 . C16 . H161 . 116.3 no
C18 . C17 . N9 . 113.9(9) yes
C18 . C17 . H171 . 110.1 no
N9 . C17 . H171 . 108.5 no
C18 . C17 . H172 . 107.2 no
N9 . C17 . H172 . 107.6 no
H171 . C17 . H172 . 109.4 no
C17 . C18 . C19 . 112.7(9) yes
C17 . C18 . C28 . 104.4(10) yes
C19 . C18 . C28 . 105.9(10) yes
C17 . C18 . C29 . 112.8(10) yes
C19 . C18 . C29 . 110.0(11) yes
C28 . C18 . C29 . 110.6(10) yes
C18 . C19 . N10 . 115.2(10) yes
C18 . C19 . H191 . 108.3 no
N10 . C19 . H191 . 107.8 no
C18 . C19 . H192 . 108.0 no
N10 . C19 . H192 . 108.0 no
H191 . C19 . H192 . 109.5 no
C21 . C20 . N10 . 127.7(9) yes
C21 . C20 . H201 . 115.0 no
N10 . C20 . H201 . 117.3 no
C20 . C21 . C22 . 123.7(9) yes
C20 . C21 . C23 . 117.0(9) yes
C22 . C21 . C23 . 119.1(10) yes
C21 . C22 . C26 . 117.3(9) yes
C21 . C22 . O3 . 124.5(9) yes
C26 . C22 . O3 . 118.2(9) yes
C21 . C23 . C24 . 122.1(11) yes
C21 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 118.5 no
C23 . C24 . C25 . 119.6(10) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.2(12) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 120.7 no
C22 . C26 . C25 . 121.7(10) yes
C22 . C26 . O4 . 113.3(8) yes
C25 . C26 . O4 . 125.0(10) yes
O4 . C27 . H271 . 108.2 no
O4 . C27 . H272 . 109.8 no
H271 . C27 . H272 . 110.4 no
O4 . C27 . H273 . 107.1 no
H271 . C27 . H273 . 110.9 no
H272 . C27 . H273 . 110.5 no
C18 . C28 . H281 . 108.5 no
C18 . C28 . H282 . 111.7 no
H281 . C28 . H282 . 109.4 no
C18 . C28 . H283 . 108.4 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.4 no
C18 . C29 . H291 . 108.7 no
C18 . C29 . H292 . 108.8 no
H291 . C29 . H292 . 109.5 no
C18 . C29 . H293 . 111.2 no
H291 . C29 . H293 . 109.0 no
H292 . C29 . H293 . 109.7 no
N11 . C30 . O5 . 125.0(15) yes
N11 . C30 . H301 . 117.2 no
O5 . C30 . H301 . 117.7 no
N11 . C31 . H311 . 108.1 no
N11 . C31 . H312 . 110.9 no
H311 . C31 . H312 . 109.2 no
N11 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.6 no
H312 . C31 . H313 . 109.6 no
N11 . C32 . H321 . 106.0 no
N11 . C32 . H322 . 107.9 no
H321 . C32 . H322 . 113.2 no
N11 . C32 . H40 . 102.3 no
H321 . C32 . H40 . 113.3 no
H322 . C32 . H40 . 113.2 no
N12 . C33 . O6 . 124.9(13) yes
N12 . C33 . H331 . 118.0 no
O6 . C33 . H331 . 117.0 no
N12 . C34 . H344 . 105.5 no
N12 . C34 . H345 . 111.2 no
H344 . C34 . H345 . 109.5 no
N12 . C34 . H346 . 111.6 no
H344 . C34 . H346 . 109.5 no
H345 . C34 . H346 . 109.5 no
N12 . C35 . H351 . 109.9 no
N12 . C35 . H352 . 108.3 no
H351 . C35 . H352 . 109.5 no
N12 . C35 . H353 . 110.3 no
H351 . C35 . H353 . 109.6 no
H352 . C35 . H353 . 109.3 no
N13 . C36 . O7 . 130.1(12) yes
N13 . C36 . H361 . 114.2 no
O7 . C36 . H361 . 115.7 no
N13 . C37 . H371 . 112.0 no
N13 . C37 . H372 . 107.2 no
H371 . C37 . H372 . 109.7 no
N13 . C37 . H373 . 109.0 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.3 no
N13 . C38 . H381 . 110.6 no
N13 . C38 . H382 . 108.5 no
H381 . C38 . H382 . 109.8 no
N13 . C38 . H383 . 109.1 no
H381 . C38 . H383 . 109.6 no
H382 . C38 . H383 . 109.2 no
N14 . C39 . O8 . 126(2) yes
N14 . C39 . H391 . 115.7 no
O8 . C39 . H391 . 118.6 no
N14 . C40 . H401 . 109.6 no
N14 . C40 . H402 . 107.0 no
H401 . C40 . H402 . 108.9 no
N14 . C40 . H403 . 112.4 no
H401 . C40 . H403 . 109.7 no
H402 . C40 . H403 . 109.2 no
N14 . C41 . H411 . 114.7 no
N14 . C41 . H412 . 106.8 no
H411 . C41 . H412 . 109.5 no
N14 . C41 . H413 . 106.7 no
H411 . C41 . H413 . 109.7 no
H412 . C41 . H413 . 109.3 no
N15 . C42 . O9 . 124.0(12) yes
N15 . C42 . H421 . 118.9 no
O9 . C42 . H421 . 117.0 no
N15 . C43 . H431 . 102.7 no
N15 . C43 . H432 . 106.3 no
H431 . C43 . H432 . 112.5 no
N15 . C43 . H433 . 108.7 no
H431 . C43 . H433 . 112.7 no
H432 . C43 . H433 . 113.2 no
N15 . C44 . H441 . 110.6 no
N15 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 109.5 no
N15 . C44 . H443 . 108.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
Ni1 . N1 . C1 . 153.3(8) yes
C17 . N9 . C16 . 116.4(9) yes
C17 . N9 . Ni1 . 119.8(7) yes
C16 . N9 . Ni1 . 123.8(8) yes
C19 . N10 . C20 . 118.1(9) yes
C19 . N10 . Ni1 . 119.6(6) yes
C20 . N10 . Ni1 . 122.3(8) yes
C31 . N11 . C32 . 117.7(19) yes
C31 . N11 . C30 . 119.2(16) yes
C32 . N11 . C30 . 122.9(18) yes
C35 . N12 . C34 . 119.7(19) yes
C35 . N12 . C33 . 119.3(15) yes
C34 . N12 . C33 . 120.9(17) yes
C37 . N13 . C38 . 118.3(13) yes
C37 . N13 . C36 . 122.0(13) yes
C38 . N13 . C36 . 119.7(13) yes
C40 . N14 . C41 . 102(2) yes
C40 . N14 . C39 . 117(2) yes
C41 . N14 . C39 . 137(2) yes
C44 . N15 . C43 . 116.9(12) yes
C44 . N15 . C42 . 120.6(12) yes
C43 . N15 . C42 . 122.4(12) yes
Dy1 . O1 . C9 . 124.1(9) yes
Dy1 . O1 . C10 . 117.3(6) yes
C9 . O1 . C10 . 117.8(10) yes
C15 . O2 . Dy1 . 129.2(6) yes
C15 . O2 . Ni1 . 123.6(7) yes
Dy1 . O2 . Ni1 . 104.5(3) yes
C22 . O3 . Dy1 . 129.2(6) yes
C22 . O3 . Ni1 . 124.0(7) yes
Dy1 . O3 . Ni1 . 104.6(3) yes
Dy1 . O4 . C27 . 125.6(7) yes
Dy1 . O4 . C26 . 115.2(6) yes
C27 . O4 . C26 . 117.8(9) yes
Ni1 . O5 . C30 . 122.1(9) yes
Dy1 . O6 . C33 . 140.9(10) yes
Dy1 . O7 . C36 . 125.6(8) yes
C39 . O8 . Dy1 . 149.0(14) yes
Dy1 . O9 . C42 . 138.2(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . C1 . 2.181(9) yes
W1 . C2 . 2.176(12) yes
W1 . C3 . 2.141(12) yes
W1 . C4 . 2.148(11) yes
W1 . C5 . 2.144(13) yes
W1 . C6 . 2.136(13) yes
W1 . C7 . 2.176(12) yes
W1 . C8 . 2.160(9) yes
Ni1 . N1 . 2.094(9) yes
Ni1 . N9 . 2.010(9) yes
Ni1 . N10 . 2.001(8) yes
Ni1 . O2 . 2.023(6) yes
Ni1 . O3 . 2.028(7) yes
Ni1 . O5 . 2.184(9) yes
Dy1 . O1 . 2.605(8) yes
Dy1 . O2 . 2.287(8) yes
Dy1 . O3 . 2.279(6) yes
Dy1 . O4 . 2.641(7) yes
Dy1 . O6 . 2.354(10) yes
Dy1 . O7 . 2.331(8) yes
Dy1 . O8 . 2.236(12) yes
Dy1 . O9 . 2.322(10) yes
C1 . N1 . 1.141(12) yes
C2 . N2 . 1.095(16) yes
C3 . N3 . 1.184(17) yes
C4 . N4 . 1.146(15) yes
C5 . N5 . 1.152(19) yes
C6 . N6 . 1.161(17) yes
C7 . N7 . 1.141(17) yes
C8 . N8 . 1.151(13) yes
C9 . O1 . 1.424(15) yes
C9 . H91 . 0.959 no
C9 . H92 . 0.963 no
C9 . H93 . 0.959 no
C10 . C11 . 1.416(17) yes
C10 . C15 . 1.430(15) yes
C10 . O1 . 1.316(16) yes
C11 . C12 . 1.36(2) yes
C11 . H111 . 0.929 no
C12 . C13 . 1.387(19) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.401(15) yes
C13 . H131 . 0.932 no
C14 . C15 . 1.372(17) yes
C14 . C16 . 1.459(16) yes
C15 . O2 . 1.329(12) yes
C16 . N9 . 1.276(14) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.547(14) yes
C17 . N9 . 1.479(14) yes
C17 . H171 . 0.968 no
C17 . H172 . 0.967 no
C18 . C19 . 1.519(15) yes
C18 . C28 . 1.567(17) yes
C18 . C29 . 1.516(19) yes
C19 . N10 . 1.453(15) yes
C19 . H191 . 0.970 no
C19 . H192 . 0.970 no
C20 . C21 . 1.468(16) yes
C20 . N10 . 1.280(14) yes
C20 . H201 . 0.930 no
C21 . C22 . 1.412(14) yes
C21 . C23 . 1.405(14) yes
C22 . C26 . 1.401(15) yes
C22 . O3 . 1.312(11) yes
C23 . C24 . 1.337(19) yes
C23 . H231 . 0.929 no
C24 . C25 . 1.392(19) yes
C24 . H241 . 0.926 no
C25 . C26 . 1.368(14) yes
C25 . H251 . 0.931 no
C26 . O4 . 1.382(13) yes
C27 . O4 . 1.400(14) yes
C27 . H271 . 0.992 no
C27 . H272 . 0.991 no
C27 . H273 . 0.993 no
C28 . H281 . 0.960 no
C28 . H282 . 0.959 no
C28 . H283 . 0.962 no
C29 . H291 . 0.958 no
C29 . H292 . 0.958 no
C29 . H293 . 0.962 no
C30 . N11 . 1.29(2) yes
C30 . O5 . 1.247(17) yes
C30 . H301 . 0.927 no
C31 . N11 . 1.54(3) yes
C31 . H311 . 0.963 no
C31 . H312 . 0.960 no
C31 . H313 . 0.959 no
C32 . N11 . 1.40(3) yes
C32 . H321 . 1.163 no
C32 . H322 . 1.149 no
C32 . H40 . 1.158 no
C33 . N12 . 1.319(18) yes
C33 . O6 . 1.233(17) yes
C33 . H331 . 0.935 no
C34 . N12 . 1.37(3) yes
C34 . H344 . 0.960 no
C34 . H345 . 0.960 no
C34 . H346 . 0.960 no
C35 . N12 . 1.47(3) yes
C35 . H351 . 0.961 no
C35 . H352 . 0.958 no
C35 . H353 . 0.959 no
C36 . N13 . 1.269(16) yes
C36 . O7 . 1.211(16) yes
C36 . H361 . 0.930 no
C37 . N13 . 1.48(2) yes
C37 . H371 . 0.961 no
C37 . H372 . 0.961 no
C37 . H373 . 0.961 no
C38 . N13 . 1.40(2) yes
C38 . H381 . 0.960 no
C38 . H382 . 0.957 no
C38 . H383 . 0.960 no
C39 . N14 . 1.35(3) yes
C39 . O8 . 1.17(2) yes
C39 . H391 . 0.932 no
C40 . N14 . 1.53(4) yes
C40 . H401 . 0.961 no
C40 . H402 . 0.962 no
C40 . H403 . 0.961 no
C41 . N14 . 1.40(3) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.962 no
C41 . H413 . 0.958 no
C42 . N15 . 1.298(15) yes
C42 . O9 . 1.221(16) yes
C42 . H421 . 0.927 no
C43 . N15 . 1.448(19) yes
C43 . H431 . 1.079 no
C43 . H432 . 1.080 no
C43 . H433 . 1.088 no
C44 . N15 . 1.461(18) yes
C44 . H441 . 0.970 no
C44 . H442 . 0.970 no
C44 . H443 . 0.970 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C23 . H231 . N3 1_655 165 0.93 2.58 3.48(2) yes
C25 . H251 . N6 3_746 164 0.93 2.46 3.36(2) yes
C27 . H272 . N6 3_746 164 0.99 2.59 3.56(2) yes
C29 . H293 . O5 . 161 0.96 2.42 3.34(2) yes
C30 . H301 . O6 . 169 0.93 2.38 3.29(2) yes
C35 . H353 . N5 3_746 142 0.96 2.54 3.35(2) yes
C41 . H411 . N7 4_554 153 0.96 2.57 3.45(2) yes
C43 . H431 . N2 4_555 147 1.08 2.49 3.44(2) yes
C34 . H345 . N5 4_655 151 0.96 2.53 3.40(2) yes
C19 . H191 . N4 1_655 155 0.97 2.57 3.47(2) yes
