#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342237.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_4342237
loop_
_publ_author_name
'Hu, Kong-Qiu'
'Jiang, Xiang'
'Wu, Shu-Qi'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Slow Magnetization Relaxation in Ni(II)Dy(III)Fe(III) Molecular Cycles.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1206
_journal_page_last               1208
_journal_paper_doi               10.1021/ic502874n
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C108 H158 Dy2 Fe2 N24 Ni4 O34'
_chemical_formula_weight         3008.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.893(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.931(6)
_cell_length_b                   22.959(7)
_cell_length_c                   19.285(7)
_cell_measurement_reflns_used    25628
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.0181
_cell_measurement_theta_min      2.0758
_cell_volume                     7210(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXL-93
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61233
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.642
_refine_diff_density_min         -3.058
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00087(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         15705
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0852
_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)+(0.1241P)²+19.1870P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13012
_reflns_number_total             15705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502874n_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342236--4342237.cif.
;
_cod_original_cell_volume        7209(4)
_cod_database_code               4342237
#BEGIN Tags that were not found in dictionaries:
_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   0.454
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.99510(2) 0.49892(2) 0.28932(2) 0.04175(14) Uani 1 1 d . . .
Ni1 Ni 0.78130(5) 0.53721(4) 0.23872(5) 0.0467(2) Uani 1 1 d . . .
Ni2 Ni 1.20945(6) 0.46312(4) 0.33980(5) 0.0551(3) Uani 1 1 d . . .
Fe1 Fe 0.70870(6) 0.65654(4) 0.43248(5) 0.0446(2) Uani 1 1 d . . .
C1 C 0.7445(4) 0.6034(3) 0.3682(4) 0.0463(14) Uani 1 1 d . . .
C2 C 0.8173(4) 0.6908(3) 0.4579(4) 0.0466(14) Uani 1 1 d . . .
C3 C 0.7481(4) 0.6039(3) 0.5136(4) 0.0489(15) Uani 1 1 d . . .
C4 C 0.6003(5) 0.6194(3) 0.4055(4) 0.0591(18) Uani 1 1 d . . .
C5 C 0.6741(5) 0.7104(3) 0.4978(4) 0.0563(17) Uani 1 1 d . . .
C6 C 0.6738(5) 0.7115(3) 0.3519(4) 0.0576(18) Uani 1 1 d . . .
C7 C 1.1545(5) 0.5874(3) 0.3518(4) 0.0528(17) Uani 1 1 d . . .
C8 C 1.0871(5) 0.3949(3) 0.2202(4) 0.0518(16) Uani 1 1 d . . .
C9 C 1.0073(5) 0.3913(3) 0.1711(4) 0.0489(16) Uani 1 1 d . . .
C10 C 0.9871(6) 0.3475(3) 0.1202(5) 0.064(2) Uani 1 1 d . . .
H10A H 0.9340 0.3466 0.0872 0.076 Uiso 1 1 calc R U .
C11 C 0.9052(4) 0.6024(3) 0.1782(3) 0.0465(15) Uani 1 1 d . . .
C12 C 1.0910(5) 0.6281(3) 0.3460(4) 0.0523(16) Uani 1 1 d . . .
C13 C 1.0059(5) 0.6511(3) 0.1278(4) 0.0518(16) Uani 1 1 d . . .
H13A H 1.0596 0.6524 0.1215 0.062 Uiso 1 1 calc R U .
C14 C 0.9488(5) 0.6950(3) 0.0985(5) 0.062(2) Uani 1 1 d . . .
H14A H 0.9633 0.7259 0.0716 0.074 Uiso 1 1 calc R U .
C15 C 0.8712(5) 0.6930(3) 0.1091(4) 0.060(2) Uani 1 1 d . . .
H15A H 0.8332 0.7233 0.0903 0.072 Uiso 1 1 calc R U .
C16 C 0.8469(5) 0.6459(3) 0.1481(4) 0.0513(16) Uani 1 1 d . . .
C17 C 0.7610(5) 0.6448(3) 0.1498(4) 0.0571(18) Uani 1 1 d . . .
H17A H 0.7281 0.6771 0.1285 0.069 Uiso 1 1 calc R U .
C18 C 0.8953(5) 0.3711(3) 0.3043(4) 0.0558(18) Uani 1 1 d . . .
C19 C 0.8782(6) 0.3122(3) 0.3037(5) 0.068(2) Uani 1 1 d . . .
H19A H 0.9216 0.2849 0.3197 0.082 Uiso 1 1 calc R U .
C20 C 0.8330(5) 0.4127(3) 0.2794(4) 0.0496(16) Uani 1 1 d . . .
C21 C 1.0359(6) 0.3591(3) 0.3757(5) 0.073(2) Uani 1 1 d . . .
H21A H 1.0115 0.3405 0.4107 0.110 Uiso 1 1 calc R U .
H21B H 1.0822 0.3836 0.4013 0.110 Uiso 1 1 calc R U .
H21C H 1.0554 0.3291 0.3482 0.110 Uiso 1 1 calc R U .
C22 C 0.9541(5) 0.6385(3) 0.3569(5) 0.067(2) Uani 1 1 d . . .
H22A H 0.9781 0.6537 0.4056 0.100 Uiso 1 1 calc R U .
H22B H 0.9060 0.6146 0.3565 0.100 Uiso 1 1 calc R U .
H22C H 0.9374 0.6710 0.3232 0.100 Uiso 1 1 calc R U .
C23 C 0.9836(4) 0.6064(2) 0.1656(3) 0.0417(14) Uani 1 1 d . . .
C24 C 0.6366(5) 0.6157(4) 0.1704(5) 0.067(2) Uani 1 1 d . . .
H24A H 0.6162 0.6476 0.1355 0.081 Uiso 1 1 calc R U .
H24B H 0.6305 0.6283 0.2178 0.081 Uiso 1 1 calc R U .
C25 C 0.5845(5) 0.5616(5) 0.1460(5) 0.076(3) Uani 1 1 d . . .
C26 C 0.5972(5) 0.5152(5) 0.2057(6) 0.074(2) Uani 1 1 d . . .
H26A H 0.5911 0.5338 0.2502 0.089 Uiso 1 1 calc R U .
H26B H 0.5539 0.4852 0.1908 0.089 Uiso 1 1 calc R U .
C27 C 0.5977(7) 0.5347(6) 0.0755(6) 0.097(3) Uani 1 1 d . . .
H27A H 0.6552 0.5227 0.0843 0.145 Uiso 1 1 calc R U .
H27B H 0.5845 0.5638 0.0369 0.145 Uiso 1 1 calc R U .
H27C H 0.5619 0.5008 0.0612 0.145 Uiso 1 1 calc R U .
C28 C 0.6789(5) 0.4315(4) 0.2304(4) 0.064(2) Uani 1 1 d . . .
H28A H 0.6267 0.4131 0.2204 0.077 Uiso 1 1 calc R U .
C29 C 0.7513(5) 0.3928(3) 0.2544(4) 0.0604(19) Uani 1 1 d . . .
C30 C 0.7346(6) 0.3327(4) 0.2558(5) 0.071(2) Uani 1 1 d . . .
H30A H 0.6793 0.3197 0.2401 0.086 Uiso 1 1 calc R U .
C31 C 0.7962(7) 0.2924(4) 0.2791(5) 0.081(3) Uani 1 1 d . . .
H31A H 0.7839 0.2520 0.2788 0.098 Uiso 1 1 calc R U .
C32 C 0.8804(5) 0.4413(4) 0.1197(5) 0.070(2) Uani 1 1 d . . .
H32A H 0.8935 0.4376 0.0735 0.104 Uiso 1 1 calc R U .
H32B H 0.8544 0.4792 0.1219 0.104 Uiso 1 1 calc R U .
H32C H 0.8426 0.4101 0.1242 0.104 Uiso 1 1 calc R U .
C33 C 1.0441(6) 0.3049(3) 0.1171(6) 0.071(2) Uani 1 1 d . . .
H33A H 1.0297 0.2738 0.0836 0.086 Uiso 1 1 calc R U .
C34 C 1.1227(7) 0.3086(3) 0.1639(6) 0.080(3) Uani 1 1 d . . .
H34A H 1.1623 0.2802 0.1607 0.095 Uiso 1 1 calc R U .
C35 C 1.1459(5) 0.3537(3) 0.2168(5) 0.062(2) Uani 1 1 d . . .
C36 C 1.2319(6) 0.3562(4) 0.2587(5) 0.069(2) Uani 1 1 d . . .
H36A H 1.2658 0.3251 0.2514 0.083 Uiso 1 1 calc R U .
C37 C 1.3072(6) 0.5716(5) 0.3760(5) 0.077(3) Uani 1 1 d . . .
H37A H 1.3589 0.5907 0.3887 0.093 Uiso 1 1 calc R U .
C38 C 1.2355(5) 0.6088(4) 0.3637(5) 0.064(2) Uani 1 1 d . . .
C39 C 1.2470(7) 0.6702(4) 0.3669(6) 0.083(3) Uani 1 1 d . . .
H39A H 1.3010 0.6851 0.3739 0.099 Uiso 1 1 calc R U .
C40 C 1.1045(6) 0.6879(3) 0.3498(5) 0.067(2) Uani 1 1 d . . .
H40A H 1.0599 0.7141 0.3451 0.081 Uiso 1 1 calc R U .
C41 C 1.1099(5) 0.5545(4) 0.1728(5) 0.063(2) Uani 1 1 d . . .
H41A H 1.0966 0.5610 0.1206 0.094 Uiso 1 1 calc R U .
H41B H 1.1335 0.5155 0.1841 0.094 Uiso 1 1 calc R U .
H41C H 1.1498 0.5837 0.1977 0.094 Uiso 1 1 calc R U .
C42 C 0.4927(6) 0.5813(6) 0.1326(8) 0.110(4) Uani 1 1 d . . .
H42A H 0.4850 0.5982 0.1770 0.165 Uiso 1 1 calc R U .
H42B H 0.4565 0.5475 0.1185 0.165 Uiso 1 1 calc R U .
H42C H 0.4794 0.6105 0.0940 0.165 Uiso 1 1 calc R U .
C43 C 1.3564(6) 0.3872(5) 0.3409(7) 0.092(3) Uani 1 1 d . . .
H43A H 1.3781 0.3563 0.3153 0.110 Uiso 1 1 calc R U .
H43B H 1.3628 0.3738 0.3909 0.110 Uiso 1 1 calc R U .
C44 C 1.3918(6) 0.4887(6) 0.3988(9) 0.114(5) Uani 1 1 d . . .
H44A H 1.3960 0.4689 0.4453 0.137 Uiso 1 1 calc R U .
H44B H 1.4340 0.5197 0.4073 0.137 Uiso 1 1 calc R U .
C45 C 1.4079(6) 0.4434(6) 0.3428(8) 0.108(5) Uani 1 1 d . . .
C46 C 1.3949(8) 0.4717(6) 0.2698(9) 0.132(6) Uani 1 1 d . . .
H46A H 1.4276 0.5075 0.2749 0.199 Uiso 1 1 calc R U .
H46B H 1.3366 0.4813 0.2500 0.199 Uiso 1 1 calc R U .
H46C H 1.4120 0.4449 0.2372 0.199 Uiso 1 1 calc R U .
C47 C 1.4996(7) 0.4251(7) 0.3734(12) 0.173(9) Uani 1 1 d . . .
H47A H 1.5348 0.4595 0.3773 0.260 Uiso 1 1 calc R U .
H47B H 1.5140 0.3966 0.3410 0.260 Uiso 1 1 calc R U .
H47C H 1.5076 0.4076 0.4212 0.260 Uiso 1 1 calc R U .
C48 C 1.1842(7) 0.7088(4) 0.3606(5) 0.080(3) Uani 1 1 d . . .
H48A H 1.1947 0.7495 0.3634 0.097 Uiso 1 1 calc R U .
C49 C 1.2869(10) 0.6519(7) 0.5656(6) 0.062(4) Uani 0.594(15) 1 d . . P
C49A C 1.2084(14) 0.6454(10) 0.5445(11) 0.064(6) Uani 0.406(15) 1 d . . P
C50 C 1.269(3) 0.5409(11) 0.5638(18) 0.163(15) Uani 0.594(15) 1 d . . P
C50A C 1.3036(16) 0.5646(14) 0.5694(16) 0.076(7) Uani 0.406(15) 1 d . U P
C51 C 1.1591(8) 0.5461(7) 0.5333(8) 0.067(4) Uani 0.594(15) 1 d . . P
C51A C 1.1436(14) 0.6163(8) 0.5305(10) 0.058(5) Uani 0.406(15) 1 d . . P
C52 C 1.1475(8) 0.4239(5) 0.0344(9) 0.119(5) Uani 1 1 d D . .
C53 C 1.2708(9) 0.3669(5) 0.0614(8) 0.134(5) Uani 1 1 d D . .
H53A H 1.2290 0.3363 0.0492 0.200 Uiso 1 1 calc R U .
H53B H 1.3041 0.3619 0.1113 0.200 Uiso 1 1 calc R U .
H53C H 1.3062 0.3645 0.0289 0.200 Uiso 1 1 calc R U .
C54 C 1.2774(11) 0.4747(6) 0.0665(12) 0.187(10) Uani 1 1 d D . .
N1 N 0.7659(4) 0.5745(3) 0.3285(3) 0.0533(14) Uani 1 1 d . . .
N2 N 0.8847(4) 0.7084(2) 0.4742(3) 0.0481(13) Uani 1 1 d . . .
N3 N 0.7734(4) 0.5742(3) 0.5639(4) 0.0581(15) Uani 1 1 d . . .
N4 N 0.5357(5) 0.6002(4) 0.3883(6) 0.102(3) Uani 1 1 d . . .
N5 N 0.6532(4) 0.7414(3) 0.5373(4) 0.073(2) Uani 1 1 d . . .
N6 N 0.6519(5) 0.7440(3) 0.3045(4) 0.076(2) Uani 1 1 d . . .
N7 N 1.2674(4) 0.3957(3) 0.3046(4) 0.069(2) Uani 1 1 d . . .
N8 N 1.3089(5) 0.5151(4) 0.3717(5) 0.075(2) Uani 1 1 d . . .
N9 N 0.6782(4) 0.4867(3) 0.2215(4) 0.0585(16) Uani 1 1 d . . .
N10 N 0.7256(4) 0.6054(3) 0.1767(3) 0.0537(14) Uani 1 1 d . . .
N11 N 1.2209(5) 0.5912(6) 0.5496(4) 0.099(3) Uani 1 1 d . . .
N12 N 1.2312(8) 0.4231(4) 0.0537(5) 0.122(4) Uani 1 1 d D . .
O1 O 1.1008(3) 0.4399(2) 0.2691(3) 0.0497(11) Uani 1 1 d . . .
O2 O 1.1350(3) 0.5308(2) 0.3447(3) 0.0505(11) Uani 1 1 d . . .
O3 O 1.0138(3) 0.60360(19) 0.3356(3) 0.0510(11) Uani 1 1 d . . .
O4 O 0.9551(3) 0.43697(19) 0.1781(3) 0.0503(11) Uani 1 1 d . . .
O5 O 0.8894(3) 0.55799(17) 0.2178(2) 0.0428(10) Uani 1 1 d . . .
O6 O 0.8553(3) 0.46868(19) 0.2787(3) 0.0489(11) Uani 1 1 d . . .
O7 O 0.9750(3) 0.39475(19) 0.3271(3) 0.0520(12) Uani 1 1 d . . .
O8 O 1.0355(3) 0.55933(18) 0.1964(3) 0.0459(10) Uani 1 1 d . . .
O9 O 1.1054(13) 0.4667(10) 0.0240(14) 0.210(19) Uani 0.46(3) 1 d D . P
O9A O 1.2441(16) 0.5251(10) 0.0622(14) 0.176(13) Uani 0.54(3) 1 d . . P
O10 O 1.0850(4) 0.5693(3) 0.5182(3) 0.0714(16) Uani 1 1 d . . .
O1W O 0.9984(4) 0.49928(19) 0.4129(3) 0.0596(15) Uani 1 1 d . . .
O2W O 0.472(3) 0.7686(16) 0.206(3) 0.30(2) Uani 0.5 1 d . . P
O3W O 0.4055(12) 0.6716(10) 0.2621(11) 0.276(9) Uani 1 1 d . U .
O4WA O 0.318(3) 0.706(2) 0.127(3) 0.21(3) Uani 0.33(3) 1 d . U P
O4W O 0.2814(15) 0.6309(12) 0.1550(15) 0.221(14) Uani 0.67(3) 1 d . U P
O5W O 0.3834(19) 0.6566(11) -0.0467(13) 0.201(10) Uani 0.5 1 d . U P
O6W O 0.4932(13) 0.6365(12) -0.1002(12) 0.236(11) Uani 0.72(2) 1 d . U P
O6WA O 0.520(2) 0.6596(13) -0.2100(19) 0.119(13) Uani 0.28(2) 1 d . U P
O7W O 0.5633(8) 0.7513(6) 0.1492(7) 0.089(5) Uani 0.55(2) 1 d . . P
O7WA O 0.493(2) 0.7499(13) 0.0619(19) 0.191(14) Uani 0.45(2) 1 d . U P
O8W O 0.829(2) 0.2858(12) -0.0374(16) 0.127(13) Uani 0.31(2) 1 d . U P
O8WA O 0.8284(12) 0.3494(7) -0.0409(9) 0.153(8) Uani 0.69(2) 1 d . . P
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O1 Dy1 O5 136.02(16) . .
O1 Dy1 O1W 111.00(19) . .
O5 Dy1 O1W 112.98(19) . .
O1 Dy1 O6 126.08(16) . .
O5 Dy1 O6 63.18(15) . .
O1W Dy1 O6 80.8(2) . .
O1 Dy1 O2 63.50(17) . .
O5 Dy1 O2 125.09(15) . .
O1W Dy1 O2 78.8(2) . .
O6 Dy1 O2 159.50(17) . .
O1 Dy1 O8 80.33(15) . .
O5 Dy1 O8 64.93(15) . .
O1W Dy1 O8 141.47(16) . .
O6 Dy1 O8 123.37(16) . .
O2 Dy1 O8 73.96(16) . .
O1 Dy1 O4 64.69(16) . .
O5 Dy1 O4 80.91(15) . .
O1W Dy1 O4 142.10(16) . .
O6 Dy1 O4 74.68(16) . .
O2 Dy1 O4 123.34(17) . .
O8 Dy1 O4 76.38(16) . .
O1 Dy1 O7 71.06(17) . .
O5 Dy1 O7 124.44(16) . .
O1W Dy1 O7 71.55(16) . .
O6 Dy1 O7 63.34(16) . .
O2 Dy1 O7 110.31(16) . .
O8 Dy1 O7 143.89(16) . .
O4 Dy1 O7 71.75(16) . .
O1 Dy1 O3 124.82(17) . .
O5 Dy1 O3 70.50(15) . .
O1W Dy1 O3 71.24(16) . .
O6 Dy1 O3 108.95(16) . .
O2 Dy1 O3 63.24(16) . .
O8 Dy1 O3 72.37(16) . .
O4 Dy1 O3 144.27(15) . .
O7 Dy1 O3 142.76(17) . .
N1 Ni1 O6 102.5(2) . .
N1 Ni1 O5 114.0(2) . .
O6 Ni1 O5 76.20(18) . .
N1 Ni1 N10 91.7(3) . .
O6 Ni1 N10 163.3(2) . .
O5 Ni1 N10 90.0(2) . .
N1 Ni1 N9 94.3(3) . .
O6 Ni1 N9 91.9(3) . .
O5 Ni1 N9 150.9(2) . .
N10 Ni1 N9 95.9(3) . .
N3 Ni2 N8 94.2(3) 3_766 .
N3 Ni2 O2 102.8(2) 3_766 .
N8 Ni2 O2 90.6(3) . .
N3 Ni2 O1 112.7(2) 3_766 .
N8 Ni2 O1 152.1(3) . .
O2 Ni2 O1 76.86(19) . .
N3 Ni2 N7 91.3(3) 3_766 .
N8 Ni2 N7 96.5(4) . .
O2 Ni2 N7 163.8(3) . .
O1 Ni2 N7 90.3(3) . .
C2 Fe1 C3 87.4(3) . .
C2 Fe1 C1 88.6(3) . .
C3 Fe1 C1 91.4(3) . .
C2 Fe1 C4 178.0(3) . .
C3 Fe1 C4 91.9(3) . .
C1 Fe1 C4 89.5(3) . .
C2 Fe1 C6 89.9(3) . .
C3 Fe1 C6 177.4(3) . .
C1 Fe1 C6 88.8(3) . .
C4 Fe1 C6 90.7(3) . .
C2 Fe1 C5 90.6(3) . .
C3 Fe1 C5 88.4(3) . .
C1 Fe1 C5 179.3(3) . .
C4 Fe1 C5 91.2(3) . .
C6 Fe1 C5 91.4(3) . .
N1 C1 Fe1 176.6(6) . .
N2 C2 Fe1 176.3(6) . .
N3 C3 Fe1 177.2(6) . .
N4 C4 Fe1 176.8(9) . .
N5 C5 Fe1 178.6(7) . .
N6 C6 Fe1 178.9(8) . .
O2 C7 C12 118.4(7) . .
O2 C7 C38 123.6(7) . .
C12 C7 C38 118.0(7) . .
O1 C8 C35 123.7(7) . .
O1 C8 C9 116.9(6) . .
C35 C8 C9 119.4(7) . .
C10 C9 O4 124.9(7) . .
C10 C9 C8 121.4(7) . .
O4 C9 C8 113.6(6) . .
C9 C10 C33 120.3(9) . .
O5 C11 C16 123.1(7) . .
O5 C11 C23 119.2(6) . .
C16 C11 C23 117.7(6) . .
O3 C12 C40 122.9(8) . .
O3 C12 C7 114.4(6) . .
C40 C12 C7 122.7(8) . .
C23 C13 C14 119.5(7) . .
C15 C14 C13 119.6(7) . .
C14 C15 C16 121.3(7) . .
C11 C16 C15 118.7(7) . .
C11 C16 C17 124.4(7) . .
C15 C16 C17 116.8(6) . .
N10 C17 C16 127.1(7) . .
C19 C18 C20 121.7(8) . .
C19 C18 O7 124.2(8) . .
C20 C18 O7 114.1(6) . .
C18 C19 C31 120.1(9) . .
O6 C20 C18 117.9(6) . .
O6 C20 C29 124.0(7) . .
C18 C20 C29 118.0(6) . .
C13 C23 O8 124.4(6) . .
C13 C23 C11 123.2(6) . .
O8 C23 C11 112.4(5) . .
N10 C24 C25 112.4(7) . .
C24 C25 C26 112.5(7) . .
C24 C25 C27 112.5(8) . .
C26 C25 C27 110.6(9) . .
C24 C25 C42 106.2(9) . .
C26 C25 C42 104.6(8) . .
C27 C25 C42 110.0(9) . .
N9 C26 C25 113.3(8) . .
N9 C28 C29 127.9(7) . .
C30 C29 C20 119.6(8) . .
C30 C29 C28 116.1(8) . .
C20 C29 C28 124.2(7) . .
C31 C30 C29 121.8(8) . .
C30 C31 C19 118.8(7) . .
C10 C33 C34 118.9(8) . .
C33 C34 C35 122.2(8) . .
C8 C35 C34 117.8(9) . .
C8 C35 C36 124.6(8) . .
C34 C35 C36 117.3(8) . .
N7 C36 C35 127.7(7) . .
N8 C37 C38 127.6(8) . .
C7 C38 C39 117.8(9) . .
C7 C38 C37 123.6(8) . .
C39 C38 C37 118.6(8) . .
C48 C39 C38 123.1(9) . .
C12 C40 C48 119.1(9) . .
N7 C43 C45 113.1(8) . .
N8 C44 C45 110.6(11) . .
C46 C45 C43 113.5(13) . .
C46 C45 C47 110.2(11) . .
C43 C45 C47 106.3(10) . .
C46 C45 C44 110.2(11) . .
C43 C45 C44 111.3(9) . .
C47 C45 C44 105.0(13) . .
C39 C48 C40 119.3(8) . .
C49A C49 N11 45.7(12) . .
C49A C49 C50A 91.1(16) . .
N11 C49 C50A 45.4(9) . .
C51A C49A N11 66.9(14) . .
C51A C49A C49 154(3) . .
N11 C49A C49 87.3(19) . .
C50A C50 N11 80(3) . .
C50A C50 C51 132(4) . .
N11 C50 C51 52.0(17) . .
C50 C50A N11 68(4) . .
C50 C50A C49 126(5) . .
N11 C50A C49 57.9(13) . .
O10 C51 N11 110.4(12) . .
O10 C51 C51A 57.4(10) . .
N11 C51 C51A 53.1(10) . .
O10 C51 C50 159.5(14) . .
N11 C51 C50 49.6(9) . .
C51A C51 C50 102.7(13) . .
C49A C51A N11 57.0(15) . .
C49A C51A O10 164(2) . .
N11 C51A O10 106.9(14) . .
C49A C51A C51 113(2) . .
N11 C51A C51 56.5(10) . .
O10 C51A C51 50.5(8) . .
O9 C52 N12 125.6(15) . .
O9A C54 N12 122.5(16) . .
C1 N1 Ni1 164.2(6) . .
C3 N3 Ni2 162.4(6) . 3_766
C36 N7 C43 116.8(8) . .
C36 N7 Ni2 125.6(6) . .
C43 N7 Ni2 117.2(7) . .
C37 N8 C44 114.8(9) . .
C37 N8 Ni2 125.3(7) . .
C44 N8 Ni2 119.6(8) . .
C28 N9 C26 116.3(7) . .
C28 N9 Ni1 124.3(6) . .
C26 N9 Ni1 119.0(6) . .
C17 N10 C24 115.5(6) . .
C17 N10 Ni1 126.3(5) . .
C24 N10 Ni1 117.6(5) . .
C49A N11 C51A 56.2(13) . .
C49A N11 C50 155(2) . .
C51A N11 C50 149(2) . .
C49A N11 C51 126.5(14) . .
C51A N11 C51 70.4(11) . .
C50 N11 C51 78(2) . .
C49A N11 C50A 123.7(17) . .
C51A N11 C50A 179.5(16) . .
C50 N11 C50A 31.5(16) . .
C51 N11 C50A 109.8(16) . .
C49A N11 C49 47.0(12) . .
C51A N11 C49 103.1(13) . .
C50 N11 C49 108.2(19) . .
C51 N11 C49 173.4(12) . .
C50A N11 C49 76.8(13) . .
C52 N12 C54 121.6(8) . .
C52 N12 C53 117.3(8) . .
C54 N12 C53 121.0(10) . .
C8 O1 Ni2 127.5(4) . .
C8 O1 Dy1 123.4(4) . .
Ni2 O1 Dy1 109.0(2) . .
C7 O2 Ni2 127.7(5) . .
C7 O2 Dy1 121.4(4) . .
Ni2 O2 Dy1 107.1(2) . .
C12 O3 C22 116.3(5) . .
C12 O3 Dy1 117.0(4) . .
C22 O3 Dy1 126.6(4) . .
C9 O4 C32 114.6(5) . .
C9 O4 Dy1 118.5(4) . .
C32 O4 Dy1 126.8(4) . .
C11 O5 Ni1 128.3(4) . .
C11 O5 Dy1 122.0(4) . .
Ni1 O5 Dy1 109.13(18) . .
C20 O6 Ni1 127.0(5) . .
C20 O6 Dy1 123.1(4) . .
Ni1 O6 Dy1 107.33(19) . .
C18 O7 C21 115.9(6) . .
C18 O7 Dy1 117.7(4) . .
C21 O7 Dy1 126.1(5) . .
C23 O8 C41 114.6(5) . .
C23 O8 Dy1 117.6(4) . .
C41 O8 Dy1 127.6(4) . .
C51 O10 C51A 72.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.362(5) .
Dy1 O5 2.365(4) .
Dy1 O1W 2.369(5) .
Dy1 O6 2.421(5) .
Dy1 O2 2.429(5) .
Dy1 O8 2.505(4) .
Dy1 O4 2.508(5) .
Dy1 O7 2.550(4) .
Dy1 O3 2.553(4) .
Ni1 N1 2.011(6) .
Ni1 O6 2.027(5) .
Ni1 O5 2.036(5) .
Ni1 N10 2.038(6) .
Ni1 N9 2.047(7) .
Ni2 N3 1.992(6) 3_766
Ni2 N8 2.018(8) .
Ni2 O2 2.019(5) .
Ni2 O1 2.038(5) .
Ni2 N7 2.046(8) .
Fe1 C2 1.936(7) .
Fe1 C3 1.944(7) .
Fe1 C1 1.952(7) .
Fe1 C4 1.961(8) .
Fe1 C6 1.963(8) .
Fe1 C5 1.966(8) .
C1 N1 1.143(9) .
C2 N2 1.170(9) .
C3 N3 1.168(9) .
C4 N4 1.141(11) .
C5 N5 1.164(10) .
C6 N6 1.159(10) .
C7 O2 1.339(8) .
C7 C12 1.405(11) .
C7 C38 1.415(10) .
C8 O1 1.374(8) .
C8 C35 1.387(10) .
C8 C9 1.423(11) .
C9 C10 1.381(10) .
C9 O4 1.402(8) .
C10 C33 1.386(12) .
C11 O5 1.343(8) .
C11 C16 1.412(9) .
C11 C23 1.418(10) .
C12 O3 1.385(9) .
C12 C40 1.390(10) .
C13 C23 1.370(9) .
C13 C14 1.405(10) .
C14 C15 1.384(12) .
C15 C16 1.440(10) .
C16 C17 1.464(11) .
C17 N10 1.273(10) .
C18 C19 1.382(10) .
C18 C20 1.407(11) .
C18 O7 1.408(9) .
C19 C31 1.412(13) .
C20 O6 1.341(8) .
C20 C29 1.411(10) .
C21 O7 1.442(9) .
C22 O3 1.436(9) .
C23 O8 1.415(7) .
C24 N10 1.497(10) .
C24 C25 1.521(14) .
C25 C26 1.539(14) .
C25 C27 1.564(15) .
C25 C42 1.570(12) .
C26 N9 1.474(12) .
C28 N9 1.277(11) .
C28 C29 1.482(13) .
C29 C30 1.409(11) .
C30 C31 1.374(14) .
C32 O4 1.449(9) .
C33 C34 1.391(14) .
C34 C35 1.432(13) .
C35 C36 1.460(13) .
C36 N7 1.294(12) .
C37 N8 1.300(13) .
C37 C38 1.449(13) .
C38 C39 1.424(13) .
C39 C48 1.363(15) .
C40 C48 1.394(13) .
C41 O8 1.458(9) .
C43 N7 1.490(11) .
C43 C45 1.551(16) .
C44 N8 1.486(13) .
C44 C45 1.58(2) .
C45 C46 1.511(18) .
C45 C47 1.560(14) .
C49 C49A 1.29(3) .
C49 N11 1.759(19) .
C49 C50A 2.02(4) .
C49A C51A 1.25(3) .
C49A N11 1.26(2) .
C50 C50A 0.78(4) .
C50 N11 1.40(3) .
C50 C51 1.79(5) .
C50A N11 1.48(3) .
C51 O10 1.320(16) .
C51 N11 1.443(16) .
C51 C51A 1.63(2) .
C51A N11 1.38(2) .
C51A O10 1.44(2) .
C52 O9 1.199(10) .
C52 N12 1.364(13) .
C53 N12 1.442(8) .
C54 O9A 1.28(3) .
C54 N12 1.403(8) .
N3 Ni2 1.992(6) 3_766
O7W O7WA 1.78(4) .
O8W O8WA 1.46(3) .
