#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031590.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_7031590
loop_
_publ_author_name
'Hossain, Sakiat'
'Das, Sourav'
'Chakraborty, Amit'
'Lloret, Francesc'
'Cano, Joan'
'Pardo, Emilio'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 S-shaped decanuclear heterometallic [Ni8Ln2] complexes [Ln(iii) = Gd, Tb,
 Dy and Ho]: theoretical modeling of the magnetic properties of the
 gadolinium analogue.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10164
_journal_page_last               10174
_journal_paper_doi               10.1039/c4dt00465e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C100 H72 Dy2 N20 Ni8 O28, 2(Cl O4), 16(O)'
_chemical_formula_sum            'C100 H72 Cl2 Dy2 N20 Ni8 O52'
_chemical_formula_weight         3251.20
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 115.356(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   18.104(5)
_cell_length_b                   21.575(5)
_cell_length_c                   17.072(5)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.26
_cell_volume                     6026(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1727
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31306
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3236.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.570
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+14.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.3278
_reflns_number_gt                5052
_reflns_number_total             11114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00465e2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031590
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
C1 C 0.6758(13) 0.4114(8) 0.7949(13) 0.054(5) Uani 1 1 d .
C2 C 0.7364(12) 0.3940(8) 0.7764(12) 0.051(5) Uani 1 1 d .
H2 H 0.7897 0.4047 0.8136 0.061 Uiso 1 1 calc R
C3 C 0.7210(13) 0.3589(8) 0.6997(13) 0.055(5) Uani 1 1 d .
H3 H 0.7636 0.3495 0.6851 0.066 Uiso 1 1 calc R
C4 C 0.6429(12) 0.3391(8) 0.6479(12) 0.055(5) Uani 1 1 d .
H4 H 0.6328 0.3154 0.5989 0.065 Uiso 1 1 calc R
C5 C 0.5763(11) 0.3553(8) 0.6698(12) 0.049(5) Uani 1 1 d .
C6 C 0.5943(11) 0.3922(7) 0.7444(11) 0.040(3) Uani 1 1 d .
C7 C 0.4958(13) 0.3357(8) 0.6209(13) 0.057(5) Uani 1 1 d .
H7 H 0.4826 0.3110 0.5721 0.069 Uiso 1 1 calc R
C8 C 0.4359(12) 0.3537(9) 0.6464(12) 0.055(5) Uani 1 1 d .
H8 H 0.3820 0.3410 0.6156 0.066 Uiso 1 1 calc R
C9 C 0.4587(12) 0.3916(8) 0.7203(12) 0.050(5) Uani 1 1 d .
C10 C 0.3994(11) 0.4162(8) 0.7495(12) 0.047(5) Uani 1 1 d .
H10 H 0.3447 0.4045 0.7236 0.057 Uiso 1 1 calc R
C11 C 0.5213(11) 0.6104(8) 0.9070(12) 0.047(5) Uani 1 1 d .
H11 H 0.5710 0.6248 0.9103 0.057 Uiso 1 1 calc R
C12 C 0.4447(11) 0.6429(8) 0.8566(12) 0.045(5) Uani 1 1 d .
C13 C 0.4333(12) 0.6955(8) 0.8033(12) 0.052(5) Uani 1 1 d .
H13 H 0.4775 0.7159 0.8007 0.062 Uiso 1 1 calc R
C14 C 0.3543(12) 0.7152(9) 0.7553(13) 0.056(5) Uani 1 1 d .
H14 H 0.3452 0.7487 0.7180 0.067 Uiso 1 1 calc R
C15 C 0.2881(12) 0.6872(8) 0.7606(12) 0.050(5) Uani 1 1 d .
C16 C 0.3066(11) 0.6368(8) 0.8199(12) 0.045(4) Uani 1 1 d .
C17 C 0.2454(11) 0.6034(9) 0.8307(11) 0.048(5) Uani 1 1 d .
C18 C 0.1640(14) 0.6213(10) 0.7824(13) 0.066(6) Uani 1 1 d .
H18 H 0.1221 0.6010 0.7898 0.079 Uiso 1 1 calc R
C19 C 0.1458(12) 0.6705(10) 0.7221(13) 0.059(5) Uani 1 1 d .
H19 H 0.0918 0.6805 0.6862 0.071 Uiso 1 1 calc R
C20 C 0.2092(13) 0.7037(9) 0.7171(14) 0.061(5) Uani 1 1 d .
H20 H 0.1966 0.7388 0.6822 0.074 Uiso 1 1 calc R
C21 C 0.4162(11) 0.6548(8) 1.0519(11) 0.044(4) Uani 1 1 d .
C22 C 0.4889(12) 0.6857(9) 1.0768(11) 0.054(5) Uani 1 1 d .
H22 H 0.5350 0.6631 1.0836 0.065 Uiso 1 1 calc R
C23 C 0.4970(13) 0.7488(8) 1.0922(12) 0.054(4) Uani 1 1 d .
H23 H 0.5479 0.7677 1.1110 0.065 Uiso 1 1 calc R
C24 C 0.4293(13) 0.7830(8) 1.0793(12) 0.054(4) Uani 1 1 d .
H24 H 0.4344 0.8256 1.0884 0.065 Uiso 1 1 calc R
C25 C 0.3536(12) 0.7558(7) 1.0531(11) 0.044(4) Uani 1 1 d .
C26 C 0.3478(12) 0.6927(8) 1.0389(11) 0.047(5) Uani 1 1 d .
C27 C 0.2808(14) 0.7855(9) 1.0376(13) 0.059(5) Uani 1 1 d .
H27 H 0.2811 0.8281 1.0457 0.071 Uiso 1 1 calc R
C28 C 0.2108(13) 0.7549(9) 1.0116(12) 0.057(5) Uani 1 1 d .
H28 H 0.1626 0.7764 0.9998 0.069 Uiso 1 1 calc R
C29 C 0.2092(12) 0.6901(8) 1.0017(11) 0.044(4) Uani 1 1 d .
C30 C 0.1362(12) 0.6513(9) 0.9741(12) 0.052(5) Uani 1 1 d .
H30 H 0.0844 0.6674 0.9603 0.062 Uiso 1 1 calc R
C31 C 0.4690(11) 0.4511(7) 1.2834(13) 0.043(4) Uani 1 1 d .
C32 C 0.5497(13) 0.4520(8) 1.3368(13) 0.057(5) Uani 1 1 d .
H32 H 0.5877 0.4575 1.3142 0.068 Uiso 1 1 calc R
C33 C 0.5767(14) 0.4446(8) 1.4279(15) 0.065(6) Uani 1 1 d .
H33 H 0.6325 0.4436 1.4632 0.078 Uiso 1 1 calc R
C34 C 0.5233(15) 0.4387(10) 1.4655(16) 0.073(6) Uani 1 1 d .
H34 H 0.5429 0.4356 1.5254 0.088 Uiso 1 1 calc R
C35 C 0.4383(13) 0.4375(8) 1.4122(15) 0.059(6) Uani 1 1 d .
C36 C 0.4146(12) 0.4428(8) 1.3217(13) 0.050(5) Uani 1 1 d .
C37 C 0.3741(14) 0.4336(9) 1.4392(15) 0.065(6) Uani 1 1 d .
H37 H 0.3871 0.4291 1.4978 0.079 Uiso 1 1 calc R
C38 C 0.2965(13) 0.4363(9) 1.3825(14) 0.060(5) Uani 1 1 d .
H38 H 0.2553 0.4338 1.4013 0.072 Uiso 1 1 calc R
C39 C 0.2765(12) 0.4430(8) 1.2937(14) 0.055(5) Uani 1 1 d .
C40 C 0.1982(12) 0.4433(8) 1.2235(13) 0.053(3) Uani 1 1 d .
H40 H 0.1522 0.4375 1.2337 0.063 Uiso 1 1 calc R
C41 C 0.1318(14) 0.3012(10) 0.9313(16) 0.069(5) Uani 1 1 d .
C42 C 0.1629(14) 0.2408(9) 0.9589(19) 0.084(8) Uani 1 1 d .
H42 H 0.2037 0.2329 1.0140 0.101 Uiso 1 1 calc R
C43 C 0.1261(18) 0.1918(11) 0.895(2) 0.095(10) Uani 1 1 d .
H43 H 0.1431 0.1512 0.9102 0.114 Uiso 1 1 calc R
C44 C 0.0669(17) 0.2034(12) 0.811(2) 0.089(9) Uani 1 1 d .
H44 H 0.0478 0.1706 0.7723 0.107 Uiso 1 1 calc R
C45 C 0.0356(16) 0.2618(12) 0.784(2) 0.084(7) Uani 1 1 d .
C46 C 0.0688(14) 0.3115(10) 0.8443(16) 0.069(5) Uani 1 1 d .
C47 C -0.0264(16) 0.2791(15) 0.7054(19) 0.094(8) Uani 1 1 d .
H47 H -0.0506 0.2478 0.6649 0.113 Uiso 1 1 calc R
C48 C -0.0550(16) 0.3366(14) 0.6823(18) 0.093(8) Uani 1 1 d .
H48 H -0.0962 0.3462 0.6281 0.111 Uiso 1 1 calc R
C49 C -0.0162(13) 0.3819(11) 0.7488(17) 0.069(4) Uani 1 1 d .
C50 C -0.0406(15) 0.4488(10) 0.7292(14) 0.073(6) Uani 1 1 d .
H50 H -0.0808 0.4621 0.6764 0.088 Uiso 1 1 calc R
Cl13 Cl 0.1886(7) 0.5121(6) 0.5212(8) 0.178(4) Uani 1 1 d DU
Dy1 Dy 0.11065(6) 0.44759(4) 0.93791(6) 0.0502(3) Uani 1 1 d .
N1 N 0.5337(9) 0.4100(6) 0.7648(9) 0.040(3) Uani 1 1 d .
N2 N 0.4276(9) 0.4554(6) 0.8143(10) 0.048(4) Uani 1 1 d .
N3 N 0.3816(9) 0.6156(6) 0.8626(9) 0.040(3) Uani 1 1 d .
N4 N 0.5167(8) 0.5616(6) 0.9458(10) 0.044(4) Uani 1 1 d .
N5 N 0.2777(9) 0.6615(6) 1.0159(9) 0.043(4) Uani 1 1 d .
N6 N 0.1496(9) 0.5927(7) 0.9706(9) 0.047(4) Uani 1 1 d .
N7 N 0.3349(10) 0.4453(7) 1.2693(11) 0.055(4) Uani 1 1 d .
N8 N 0.1896(10) 0.4517(6) 1.1447(11) 0.053(3) Uani 1 1 d .
N9 N 0.0430(11) 0.3685(8) 0.8254(13) 0.069(4) Uani 1 1 d .
N10 N -0.0012(9) 0.4854(7) 0.7915(11) 0.059(4) Uani 1 1 d .
Ni1 Ni 0.40180(14) 0.54142(9) 0.93599(15) 0.0409(6) Uani 1 1 d .
Ni2 Ni 0.44763(14) 0.53200(10) 1.13806(15) 0.0436(6) Uani 1 1 d .
Ni3 Ni 0.30262(14) 0.45499(10) 1.14162(16) 0.0462(6) Uani 1 1 d .
Ni4 Ni 0.26848(14) 0.56799(9) 1.00695(15) 0.0426(6) Uani 1 1 d .
O1 O 0.1672(8) 0.4611(5) 0.8355(9) 0.057(3) Uani 1 1 d .
H1A H 0.2118 0.4381 0.8499 0.085 Uiso 1 1 d R
H1B H 0.1320 0.4499 0.7825 0.085 Uiso 1 1 d R
O2 O -0.0221(9) 0.4414(6) 0.9355(9) 0.069(4) Uani 1 1 d .
H2A H -0.0197 0.4301 0.9873 0.104 Uiso 1 1 d R
H2B H -0.0482 0.4779 0.9219 0.104 Uiso 1 1 d R
O3 O -0.0206(9) 0.5475(7) 0.7754(10) 0.075(4) Uani 1 1 d U
O4 O 0.1597(8) 0.3507(6) 0.9798(10) 0.070(4) Uani 1 1 d .
O5 O 0.3014(8) 0.3602(5) 1.1162(9) 0.060(4) Uani 1 1 d .
H5A H 0.3251 0.3403 1.1637 0.090 Uiso 1 1 d R
H5B H 0.2519 0.3481 1.0900 0.090 Uiso 1 1 d R
O6 O 0.3149(7) 0.5505(5) 1.1365(7) 0.047(3) Uani 1 1 d .
O7 O 0.4367(7) 0.4565(5) 1.1976(8) 0.046(3) Uani 1 1 d .
O8 O 0.2507(7) 0.4726(5) 1.0119(7) 0.046(3) Uani 1 1 d .
O9 O 0.0844(7) 0.5538(5) 0.9404(7) 0.049(3) Uani 1 1 d .
O10 O 0.1164(8) 0.4536(6) 1.0769(9) 0.060(4) Uani 1 1 d .
O11 O 0.4155(7) 0.4757(5) 1.0260(8) 0.050(3) Uani 1 1 d .
O12 O 0.2657(7) 0.5571(5) 0.8882(8) 0.048(3) Uani 1 1 d .
O13 O 0.3736(7) 0.4778(6) 0.8425(9) 0.057(4) Uani 1 1 d .
O15 O 0.3019(10) 0.3753(7) 0.8882(11) 0.111(6) Uani 1 1 d G
O17 O 0.3076(8) 0.2501(7) 0.3854(10) 0.242(19) Uani 1 1 d G
O20 O 0.9981(14) 0.6057(17) 0.4910(18) 0.33(3) Uani 1 1 d G
O18 O 0.2500(8) 0.2798(9) 0.2260(9) 0.232(17) Uani 1 1 d G
O19 O 0.2302(10) 0.1834(10) 0.1902(11) 0.36(3) Uani 1 1 d G
O21 O 0.1297(12) 0.4729(9) 0.4586(14) 0.164(9) Uani 1 1 d DU
O22 O 0.2575(13) 0.4772(12) 0.5634(19) 0.277(16) Uani 1 1 d DU
O23 O 0.156(2) 0.5301(15) 0.5782(19) 0.327(19) Uani 1 1 d DU
O24 O 0.2009(15) 0.5644(9) 0.4821(16) 0.180(10) Uani 1 1 d DU
O25 O 0.9259(11) 0.6748(9) 0.8887(12) 0.112(6) Uani 1 1 d G
O26 O 0.4080(7) 0.5924(4) 1.0412(7) 0.039(3) Uani 1 1 d .
O27 O 0.0114(13) 0.7302(9) 0.5045(15) 0.140(7) Uani 1 1 d GU
O28 O 0.1061(16) 0.4398(9) 0.6630(13) 0.27(2) Uani 1 1 d G
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'
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'
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
C2 C1 O6 124.1(19) . 3_667
C2 C1 C6 121.9(19) . .
O6 C1 C6 114.0(17) 3_667 .
C1 C2 C3 121(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.7(19) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.0(19) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C7 119.1(17) . .
C6 C5 C4 118.1(17) . .
C7 C5 C4 122.9(18) . .
N1 C6 C5 119.7(16) . .
N1 C6 C1 120.9(16) . .
C5 C6 C1 119.4(17) . .
C8 C7 C5 118.9(17) . .
C8 C7 H7 120.5 . .
C5 C7 H7 120.5 . .
C7 C8 C9 118.4(18) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
N1 C9 C8 122.2(18) . .
N1 C9 C10 115.1(15) . .
C8 C9 C10 122.6(18) . .
N2 C10 C9 116.4(16) . .
N2 C10 H10 121.8 . .
C9 C10 H10 121.8 . .
N4 C11 C12 116.7(17) . .
N4 C11 H11 121.6 . .
C12 C11 H11 121.6 . .
N3 C12 C13 120.9(17) . .
N3 C12 C11 111.8(16) . .
C13 C12 C11 127.2(16) . .
C14 C13 C12 117.3(17) . .
C14 C13 H13 121.3 . .
C12 C13 H13 121.3 . .
C15 C14 C13 122.4(19) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C20 C15 C14 126(2) . .
C20 C15 C16 117.7(19) . .
C14 C15 C16 115.8(18) . .
N3 C16 C17 115.9(17) . .
N3 C16 C15 122.0(17) . .
C17 C16 C15 121.8(17) . .
O12 C17 C18 121.8(18) . .
O12 C17 C16 119.8(16) . .
C18 C17 C16 118.4(19) . .
C17 C18 C19 119(2) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 119.5(19) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C15 C20 C19 123(2) . .
C15 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
O26 C21 C22 124.0(17) . .
O26 C21 C26 120.8(15) . .
C22 C21 C26 115.2(17) . .
C21 C22 C23 123(2) . .
C21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C24 C23 C22 119.1(19) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 121.5(17) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 117.9(17) . .
C26 C25 C27 115.3(18) . .
C24 C25 C27 126.7(17) . .
N5 C26 C25 122.6(18) . .
N5 C26 C21 114.3(16) . .
C25 C26 C21 123.1(17) . .
C28 C27 C25 122.0(18) . .
C28 C27 H27 119.0 . .
C25 C27 H27 119.0 . .
C27 C28 C29 120.1(19) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
N5 C29 C28 118.4(17) . .
N5 C29 C30 116.3(15) . .
C28 C29 C30 125.3(18) . .
N6 C30 C29 114.4(16) . .
N6 C30 H30 122.8 . .
C29 C30 H30 122.8 . .
O7 C31 C32 125.6(17) . .
O7 C31 C36 117.2(16) . .
C32 C31 C36 117.2(18) . .
C31 C32 C33 120(2) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 123(2) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C33 C34 C35 119(2) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C35 C37 127(2) . .
C34 C35 C36 116(2) . .
C37 C35 C36 117(2) . .
N7 C36 C31 117.0(18) . .
N7 C36 C35 118.0(19) . .
C31 C36 C35 124.7(18) . .
C38 C37 C35 121(2) . .
C38 C37 H37 119.3 . .
C35 C37 H37 119.3 . .
C37 C38 C39 120(2) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
N7 C39 C38 118.8(19) . .
N7 C39 C40 113(2) . .
C38 C39 C40 128.1(19) . .
N8 C40 C39 120.7(19) . .
N8 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
O4 C41 C42 123(2) . .
O4 C41 C46 116(2) . .
C42 C41 C46 121(2) . .
C41 C42 C43 115(3) . .
C41 C42 H42 122.4 . .
C43 C42 H42 122.4 . .
C44 C43 C42 123(2) . .
C44 C43 H43 118.6 . .
C42 C43 H43 118.6 . .
C45 C44 C43 122(2) . .
C45 C44 H44 118.8 . .
C43 C44 H44 118.8 . .
C47 C45 C44 129(3) . .
C47 C45 C46 114(2) . .
C44 C45 C46 117(3) . .
N9 C46 C45 122(2) . .
N9 C46 C41 116(2) . .
C45 C46 C41 122(2) . .
C48 C47 C45 126(3) . .
C48 C47 H47 116.9 . .
C45 C47 H47 116.9 . .
C47 C48 C49 114(3) . .
C47 C48 H48 123.1 . .
C49 C48 H48 123.1 . .
N9 C49 C48 123(2) . .
N9 C49 C50 118(2) . .
C48 C49 C50 119(2) . .
N10 C50 C49 114(2) . .
N10 C50 H50 123.1 . .
C49 C50 H50 123.1 . .
O22 Cl13 O24 113.9(15) . .
O22 Cl13 O23 110.4(15) . .
O24 Cl13 O23 108.2(14) . .
O22 Cl13 O21 106.9(14) . .
O24 Cl13 O21 110.4(13) . .
O23 Cl13 O21 106.7(14) . .
O4 Dy1 O10 83.6(5) . .
O4 Dy1 O9 162.2(5) . .
O10 Dy1 O9 81.3(4) . .
O4 Dy1 O8 81.7(4) . .
O10 Dy1 O8 82.7(4) . .
O9 Dy1 O8 86.9(4) . .
O4 Dy1 O1 96.4(5) . .
O10 Dy1 O1 152.8(4) . .
O9 Dy1 O1 92.7(4) . .
O8 Dy1 O1 70.4(4) . .
O4 Dy1 O2 102.0(5) . .
O10 Dy1 O2 68.1(5) . .
O9 Dy1 O2 81.1(5) . .
O8 Dy1 O2 149.7(4) . .
O1 Dy1 O2 137.4(5) . .
O4 Dy1 N9 66.7(6) . .
O10 Dy1 N9 128.4(5) . .
O9 Dy1 N9 130.8(5) . .
O8 Dy1 N9 129.5(5) . .
O1 Dy1 N9 74.9(5) . .
O2 Dy1 N9 77.7(5) . .
O4 Dy1 N10 129.5(5) . .
O10 Dy1 N10 129.9(5) . .
O9 Dy1 N10 68.1(5) . .
O8 Dy1 N10 131.5(4) . .
O1 Dy1 N10 70.0(5) . .
O2 Dy1 N10 68.7(5) . .
N9 Dy1 N10 62.8(6) . .
C9 N1 C6 121.7(15) . .
C9 N1 Ni2 116.2(12) . 3_667
C6 N1 Ni2 122.0(12) . 3_667
C10 N2 O13 116.9(14) . .
C10 N2 Ni2 112.5(13) . 3_667
O13 N2 Ni2 130.5(10) . 3_667
C16 N3 C12 121.4(16) . .
C16 N3 Ni1 120.0(12) . .
C12 N3 Ni1 118.6(13) . .
C11 N4 O11 115.0(14) . 3_667
C11 N4 Ni1 115.1(12) . .
O11 N4 Ni1 128.7(10) 3_667 .
C29 N5 C26 121.4(15) . .
C29 N5 Ni4 114.5(12) . .
C26 N5 Ni4 124.0(12) . .
C30 N6 O9 118.2(16) . .
C30 N6 Ni4 115.9(13) . .
O9 N6 Ni4 125.9(11) . .
C39 N7 C36 125.5(19) . .
C39 N7 Ni3 117.0(14) . .
C36 N7 Ni3 117.4(14) . .
C40 N8 O10 122.3(16) . .
C40 N8 Ni3 110.5(13) . .
O10 N8 Ni3 127.0(12) . .
C46 N9 C49 120(2) . .
C46 N9 Dy1 117.0(16) . .
C49 N9 Dy1 122.8(15) . .
C50 N10 O3 115.7(18) . .
C50 N10 Dy1 122.6(14) . .
O3 N10 Dy1 121.7(11) . .
N3 Ni1 O13 97.8(6) . .
N3 Ni1 O11 168.8(5) . .
O13 Ni1 O11 91.8(5) . .
N3 Ni1 N4 77.6(6) . .
O13 Ni1 N4 96.5(5) . .
O11 Ni1 N4 107.2(5) . .
N3 Ni1 O26 92.7(5) . .
O13 Ni1 O26 163.6(5) . .
O11 Ni1 O26 76.7(4) . .
N4 Ni1 O26 98.0(5) . .
N3 Ni1 O12 76.8(5) . .
O13 Ni1 O12 87.1(5) . .
O11 Ni1 O12 98.0(5) . .
N4 Ni1 O12 154.4(5) . .
O26 Ni1 O12 83.0(4) . .
O7 Ni2 O26 153.0(5) . .
O7 Ni2 N1 96.2(5) . 3_667
O26 Ni2 N1 98.9(5) . 3_667
O7 Ni2 N2 103.9(5) . 3_667
O26 Ni2 N2 100.7(5) . 3_667
N1 Ni2 N2 79.7(6) 3_667 3_667
O7 Ni2 O11 86.7(5) . .
O26 Ni2 O11 76.3(4) . .
N1 Ni2 O11 173.6(5) 3_667 .
N2 Ni2 O11 105.1(5) 3_667 .
N7 Ni3 O8 169.2(6) . .
N7 Ni3 N8 78.5(7) . .
O8 Ni3 N8 91.9(6) . .
N7 Ni3 O6 99.3(5) . .
O8 Ni3 O6 77.1(4) . .
N8 Ni3 O6 99.2(5) . .
N7 Ni3 O5 95.5(6) . .
O8 Ni3 O5 89.9(5) . .
N8 Ni3 O5 92.8(5) . .
O6 Ni3 O5 162.5(5) . .
N7 Ni3 O7 77.0(6) . .
O8 Ni3 O7 112.3(5) . .
N8 Ni3 O7 155.5(6) . .
O6 Ni3 O7 83.4(4) . .
O5 Ni3 O7 91.0(5) . .
O12 Ni4 N5 99.1(5) . .
O12 Ni4 O6 152.8(5) . .
N5 Ni4 O6 96.9(5) . .
O12 Ni4 N6 99.0(5) . .
N5 Ni4 N6 78.7(6) . .
O6 Ni4 N6 105.7(5) . .
O12 Ni4 O8 89.3(5) . .
N5 Ni4 O8 170.8(5) . .
O6 Ni4 O8 76.9(4) . .
N6 Ni4 O8 96.3(5) . .
O12 Ni4 O26 80.8(4) . .
N5 Ni4 O26 73.6(5) . .
O6 Ni4 O26 82.8(4) . .
N6 Ni4 O26 151.9(5) . .
O8 Ni4 O26 111.8(4) . .
Dy1 O1 H1A 110.7 . .
Dy1 O1 H1B 111.6 . .
H1A O1 H1B 107.4 . .
Dy1 O2 H2A 111.9 . .
Dy1 O2 H2B 111.6 . .
H2A O2 H2B 106.9 . .
C41 O4 Dy1 124.0(15) . .
Ni3 O5 H5A 109.9 . .
Ni3 O5 H5B 109.0 . .
H5A O5 H5B 109.3 . .
C1 O6 Ni4 130.8(10) 3_667 .
C1 O6 Ni3 122.1(10) 3_667 .
Ni4 O6 Ni3 103.2(5) . .
C31 O7 Ni2 123.1(10) . .
C31 O7 Ni3 111.2(10) . .
Ni2 O7 Ni3 97.2(5) . .
Ni3 O8 Ni4 102.7(5) . .
Ni3 O8 Dy1 115.4(5) . .
Ni4 O8 Dy1 110.6(5) . .
N6 O9 Dy1 117.5(10) . .
N8 O10 Dy1 118.3(11) . .
N4 O11 Ni1 118.5(10) 3_667 .
N4 O11 Ni2 99.3(9) 3_667 .
Ni1 O11 Ni2 100.4(5) . .
C17 O12 Ni4 122.1(11) . .
C17 O12 Ni1 106.9(11) . .
Ni4 O12 Ni1 95.7(5) . .
N2 O13 Ni1 123.7(9) . .
C21 O26 Ni2 124.0(10) . .
C21 O26 Ni1 127.3(10) . .
Ni2 O26 Ni1 103.9(4) . .
C21 O26 Ni4 107.1(10) . .
Ni2 O26 Ni4 91.5(4) . .
Ni1 O26 Ni4 90.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.32(3) .
C1 O6 1.38(2) 3_667
C1 C6 1.42(2) .
C2 C3 1.43(3) .
C2 H2 0.9300 .
C3 C4 1.38(3) .
C3 H3 0.9300 .
C4 C5 1.45(3) .
C4 H4 0.9300 .
C5 C6 1.42(2) .
C5 C7 1.40(3) .
C6 N1 1.34(2) .
C7 C8 1.39(3) .
C7 H7 0.9300 .
C8 C9 1.41(2) .
C8 H8 0.9300 .
C9 N1 1.30(2) .
C9 C10 1.46(2) .
C10 N2 1.31(2) .
C10 H10 0.9300 .
C11 N4 1.26(2) .
C11 C12 1.46(2) .
C11 H11 0.9300 .
C12 N3 1.33(2) .
C12 C13 1.41(2) .
C13 C14 1.38(2) .
C13 H13 0.9300 .
C14 C15 1.38(3) .
C14 H14 0.9300 .
C15 C20 1.35(3) .
C15 C16 1.43(3) .
C16 N3 1.32(2) .
C16 C17 1.40(2) .
C17 O12 1.34(2) .
C17 C18 1.40(3) .
C18 C19 1.42(3) .
C18 H18 0.9300 .
C19 C20 1.39(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O26 1.357(19) .
C21 C22 1.37(2) .
C21 C26 1.42(2) .
C22 C23 1.38(2) .
C22 H22 0.9300 .
C23 C24 1.37(3) .
C23 H23 0.9300 .
C24 C25 1.38(3) .
C24 H24 0.9300 .
C25 C26 1.38(2) .
C25 C27 1.39(3) .
C26 N5 1.34(2) .
C27 C28 1.33(3) .
C27 H27 0.9300 .
C28 C29 1.41(2) .
C28 H28 0.9300 .
C29 N5 1.31(2) .
C29 C30 1.46(2) .
C30 N6 1.29(2) .
C30 H30 0.9300 .
C31 O7 1.33(2) .
C31 C32 1.35(3) .
C31 C36 1.41(3) .
C32 C33 1.42(3) .
C32 H32 0.9300 .
C33 C34 1.38(3) .
C33 H33 0.9300 .
C34 C35 1.41(3) .
C34 H34 0.9300 .
C35 C37 1.42(3) .
C35 C36 1.42(3) .
C36 N7 1.33(2) .
C37 C38 1.32(3) .
C37 H37 0.9300 .
C38 C39 1.41(3) .
C38 H38 0.9300 .
C39 N7 1.29(2) .
C39 C40 1.41(3) .
C40 N8 1.30(2) .
C40 H40 0.9300 .
C41 O4 1.31(2) .
C41 C42 1.42(3) .
C41 C46 1.45(3) .
C42 C43 1.46(3) .
C42 H42 0.9300 .
C43 C44 1.39(4) .
C43 H43 0.9300 .
C44 C45 1.38(3) .
C44 H44 0.9300 .
C45 C47 1.38(3) .
C45 C46 1.43(3) .
C46 N9 1.31(3) .
C47 C48 1.34(3) .
C47 H47 0.9300 .
C48 C49 1.43(3) .
C48 H48 0.9300 .
C49 N9 1.32(3) .
C49 C50 1.51(3) .
C50 N10 1.27(2) .
C50 H50 0.9300 .
Cl13 O22 1.368(15) .
Cl13 O24 1.377(14) .
Cl13 O23 1.391(16) .
Cl13 O21 1.420(14) .
Dy1 O4 2.265(14) .
Dy1 O10 2.334(14) .
Dy1 O9 2.344(12) .
Dy1 O8 2.360(12) .
Dy1 O1 2.391(12) .
Dy1 O2 2.391(14) .
Dy1 N9 2.467(18) .
Dy1 N10 2.585(17) .
N1 Ni2 1.987(14) 3_667
N2 O13 1.349(18) .
N2 Ni2 2.065(15) 3_667
N3 Ni1 1.968(14) .
N4 O11 1.372(17) 3_667
N4 Ni1 2.061(13) .
N5 Ni4 2.025(13) .
N6 O9 1.358(17) .
N6 Ni4 2.039(15) .
N7 Ni3 2.011(17) .
N8 O10 1.336(19) .
N8 Ni3 2.070(16) .
N10 O3 1.381(19) .
Ni1 O13 1.998(12) .
Ni1 O11 2.026(12) .
Ni1 O26 2.068(11) .
Ni1 O12 2.265(12) .
Ni2 O7 1.974(11) .
Ni2 O26 1.983(10) .
Ni2 N1 1.987(14) 3_667
Ni2 N2 2.065(15) 3_667
Ni2 O11 2.126(11) .
Ni3 O8 2.038(12) .
Ni3 O6 2.078(11) .
Ni3 O5 2.089(12) .
Ni3 O7 2.195(12) .
Ni4 O12 2.020(13) .
Ni4 O6 2.036(12) .
Ni4 O8 2.090(11) .
Ni4 O26 2.394(11) .
O1 H1A 0.8880 .
O1 H1B 0.8889 .
O2 H2A 0.8988 .
O2 H2B 0.8970 .
O5 H5A 0.8535 .
O5 H5B 0.8535 .
O6 C1 1.38(2) 3_667
O11 N4 1.372(17) 3_667
