#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:36:46 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175972 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223525.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_7223525
loop_
_publ_author_name
'Griffiths, Kieran'
'Dokorou, Vassiliki N.'
'Spencer, John'
'Abdul-Sada, Alaa'
'Vargas, Alfredo'
'Kostakis, George E.'
_publ_section_title
;
 Isoskeletal Schiff base polynuclear coordination clusters: synthetic and
 theoretical aspects
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              704
_journal_paper_doi               10.1039/C5CE02109J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C74 H86 Dy2 N10 Ni2 O18, 2(C F3 O3 S), 2(C3 H7 N O)'
_chemical_formula_sum            'C82 H100 Dy2 F6 N12 Ni2 O26 S2'
_chemical_formula_weight         2290.27
_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_date             2015-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.993(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6632(4)
_cell_length_b                   18.8674(3)
_cell_length_c                   15.7017(3)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9660
_cell_measurement_theta_min      3.7630
_cell_volume                     4638.98(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -42.00   24.00   1.0000    7.7450
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   77.0000   60.0000 66

  2 omega  -37.00   44.00   1.0000    7.7450
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   77.0000 -180.0000 81

  3 omega  -20.00   26.00   1.0000    7.7450
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   77.0000  -30.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0247390000
_diffrn_orient_matrix_UB_12      -0.0185588000
_diffrn_orient_matrix_UB_13      0.0215678000
_diffrn_orient_matrix_UB_21      0.0293711000
_diffrn_orient_matrix_UB_22      -0.0286367000
_diffrn_orient_matrix_UB_23      0.0091623000
_diffrn_orient_matrix_UB_31      0.0240724000
_diffrn_orient_matrix_UB_32      0.0157714000
_diffrn_orient_matrix_UB_33      0.0419494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17646
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.381
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+10.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7897
_reflns_number_total             9384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02109j2.cif
_cod_data_source_block           12_CCDC_1406228
_cod_depositor_comments
'Adding full bibliography for 7223506--7223525.cif.'
_cod_original_cell_volume        4638.96(19)
_cod_database_code               7223525
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C80 H60 N12 O16 Ni2 Dy2'
_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.
;
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) = Uanis(C36)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C32(H32), C35(H35), C38(H38)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy1 Dy 0.67939(2) 0.51451(2) 0.64866(2) 0.02314(7) Uani 1 1 d .
Ni1 Ni 0.54067(3) 0.52207(2) 0.42614(3) 0.02074(12) Uani 1 1 d .
O1 O 0.8143(3) 0.5645(2) 0.9533(2) 0.0572(11) Uani 1 1 d .
O2 O 0.7445(2) 0.50744(16) 0.7942(2) 0.0335(7) Uani 1 1 d .
O3 O 0.56571(17) 0.45188(14) 0.53395(17) 0.0219(6) Uani 1 1 d .
O4 O 0.67434(19) 0.64707(15) 0.67785(19) 0.0303(7) Uani 1 1 d .
O5 O 0.62050(17) 0.58397(14) 0.52353(18) 0.0248(6) Uani 1 1 d .
O6 O 0.44702(18) 0.47749(14) 0.31618(18) 0.0237(6) Uani 1 1 d .
O7 O 0.63153(18) 0.47052(15) 0.38589(19) 0.0288(6) Uani 1 1 d .
O8 O 0.75641(18) 0.44514(16) 0.57891(19) 0.0316(7) Uani 1 1 d .
O9 O 0.81395(19) 0.57108(18) 0.6682(2) 0.0384(8) Uani 1 1 d .
N1 N 0.6659(2) 0.38939(17) 0.6896(2) 0.0235(7) Uani 1 1 d .
N2 N 0.5337(2) 0.59879(18) 0.3350(2) 0.0246(7) Uani 1 1 d .
N3 N 0.6774(3) 0.4501(3) 0.2694(3) 0.0491(11) Uani 1 1 d .
N4 N 0.8319(2) 0.4099(2) 0.4921(3) 0.0354(9) Uani 1 1 d .
N5 N 0.9335(3) 0.6315(3) 0.7445(4) 0.0681(16) Uani 1 1 d .
C1 C 0.8392(4) 0.6003(4) 1.0368(4) 0.0676(18) Uani 1 1 d .
H1A H 0.8388 0.6515 1.0263 0.101 Uiso 1 1 calc GR
H1B H 0.8968 0.5853 1.0740 0.101 Uiso 1 1 calc GR
H1C H 0.7992 0.5890 1.0684 0.101 Uiso 1 1 calc GR
C2 C 0.7937(3) 0.4942(3) 0.9522(3) 0.0385(11) Uani 1 1 d .
C3 C 0.8064(3) 0.4526(3) 1.0277(3) 0.0442(12) Uani 1 1 d .
H3 H 0.8342 0.4718 1.0863 0.053 Uiso 1 1 calc R
C4 C 0.7787(3) 0.3820(3) 1.0187(3) 0.0405(11) Uani 1 1 d .
H4 H 0.7871 0.3536 1.0710 0.049 Uiso 1 1 calc R
C5 C 0.7394(3) 0.3544(3) 0.9342(3) 0.0348(10) Uani 1 1 d .
H5 H 0.7203 0.3066 0.9285 0.042 Uiso 1 1 calc R
C6 C 0.7265(3) 0.3951(2) 0.8552(3) 0.0272(9) Uani 1 1 d .
C7 C 0.7547(3) 0.4657(2) 0.8636(3) 0.0299(9) Uani 1 1 d .
C8 C 0.6841(3) 0.3616(2) 0.7692(3) 0.0273(9) Uani 1 1 d .
H8 H 0.6678 0.3136 0.7711 0.033 Uiso 1 1 calc R
C9 C 0.6297(3) 0.3463(2) 0.6116(3) 0.0238(8) Uani 1 1 d .
C10 C 0.6441(3) 0.2735(2) 0.6095(3) 0.0288(9) Uani 1 1 d .
H10 H 0.6771 0.2497 0.6633 0.035 Uiso 1 1 calc R
C11 C 0.6106(3) 0.2360(2) 0.5298(3) 0.0321(10) Uani 1 1 d .
H11 H 0.6198 0.1864 0.5293 0.038 Uiso 1 1 calc R
C12 C 0.5634(3) 0.2703(2) 0.4503(3) 0.0308(9) Uani 1 1 d .
H12 H 0.5408 0.2443 0.3955 0.037 Uiso 1 1 calc R
C13 C 0.5493(3) 0.3427(2) 0.4512(3) 0.0265(9) Uani 1 1 d .
H13 H 0.5174 0.3663 0.3966 0.032 Uiso 1 1 calc R
C14 C 0.5813(3) 0.3810(2) 0.5310(3) 0.0235(8) Uani 1 1 d .
C15 C 0.7094(4) 0.6794(3) 0.7656(3) 0.0534(15) Uani 1 1 d .
H15A H 0.7235 0.6426 0.8125 0.080 Uiso 1 1 calc GR
H15B H 0.6674 0.7121 0.7749 0.080 Uiso 1 1 calc GR
H15C H 0.7613 0.7057 0.7694 0.080 Uiso 1 1 calc GR
C16 C 0.6564(3) 0.6909(2) 0.6035(3) 0.0271(9) Uani 1 1 d .
C17 C 0.6650(3) 0.7636(2) 0.6080(3) 0.0334(10) Uani 1 1 d .
H17 H 0.6882 0.7869 0.6648 0.040 Uiso 1 1 calc R
C18 C 0.6390(3) 0.8023(2) 0.5272(3) 0.0387(11) Uani 1 1 d .
H18 H 0.6449 0.8524 0.5291 0.046 Uiso 1 1 calc R
C19 C 0.6050(3) 0.7688(2) 0.4452(3) 0.0344(10) Uani 1 1 d .
H19 H 0.5870 0.7962 0.3912 0.041 Uiso 1 1 calc R
C20 C 0.5962(3) 0.6943(2) 0.4394(3) 0.0288(9) Uani 1 1 d .
C21 C 0.6240(3) 0.6544(2) 0.5202(3) 0.0257(9) Uani 1 1 d .
C22 C 0.5575(3) 0.6638(2) 0.3510(3) 0.0278(9) Uani 1 1 d .
H22 H 0.5488 0.6940 0.3002 0.033 Uiso 1 1 calc R
C23 C 0.5000(3) 0.5698(2) 0.2466(3) 0.0251(9) Uani 1 1 d .
C24 C 0.5123(3) 0.5987(2) 0.1701(3) 0.0311(10) Uani 1 1 d .
H24 H 0.5437 0.6414 0.1749 0.037 Uiso 1 1 calc R
C25 C 0.4789(3) 0.5651(3) 0.0875(3) 0.0347(10) Uani 1 1 d .
H25 H 0.4866 0.5850 0.0353 0.042 Uiso 1 1 calc R
C26 C 0.4342(3) 0.5022(2) 0.0808(3) 0.0341(10) Uani 1 1 d .
H26 H 0.4098 0.4798 0.0235 0.041 Uiso 1 1 calc R
C27 C 0.4248(3) 0.4718(2) 0.1571(3) 0.0305(9) Uani 1 1 d .
H27 H 0.3962 0.4276 0.1521 0.037 Uiso 1 1 calc R
C28 C 0.4566(3) 0.5050(2) 0.2414(3) 0.0265(9) Uani 1 1 d .
C29 C 0.6653(3) 0.4906(3) 0.3317(3) 0.0327(10) Uani 1 1 d .
H29 H 0.6838 0.5385 0.3352 0.039 Uiso 1 1 calc R
C30 C 0.6457(5) 0.3784(4) 0.2568(5) 0.081(2) Uani 1 1 d .
H30A H 0.6936 0.3455 0.2681 0.121 Uiso 1 1 calc GR
H30B H 0.6063 0.3725 0.1945 0.121 Uiso 1 1 calc GR
H30C H 0.6155 0.3686 0.2992 0.121 Uiso 1 1 calc GR
C31 C 0.7168(5) 0.4770(5) 0.2067(4) 0.088(3) Uani 1 1 d .
H31A H 0.7322 0.5269 0.2204 0.132 Uiso 1 1 calc GR
H31B H 0.6765 0.4729 0.1445 0.132 Uiso 1 1 calc GR
H31C H 0.7683 0.4495 0.2127 0.132 Uiso 1 1 calc GR
C32 C 0.8035(3) 0.4583(3) 0.5346(3) 0.0322(10) Uani 1 1 d .
H32 H 0.8199 0.5062 0.5312 0.039 Uiso 1 1 calc R
C33 C 0.8059(4) 0.3365(3) 0.4914(4) 0.0572(16) Uani 1 1 d .
H33A H 0.8486 0.3107 0.5404 0.086 Uiso 1 1 calc GR
H33B H 0.8009 0.3149 0.4331 0.086 Uiso 1 1 calc GR
H33C H 0.7505 0.3343 0.5003 0.086 Uiso 1 1 calc GR
C34 C 0.8911(3) 0.4272(3) 0.4439(4) 0.0480(13) Uani 1 1 d .
H34A H 0.8974 0.4788 0.4420 0.072 Uiso 1 1 calc GR
H34B H 0.8685 0.4087 0.3819 0.072 Uiso 1 1 calc GR
H34C H 0.9469 0.4058 0.4756 0.072 Uiso 1 1 calc GR
C35 C 0.8691(3) 0.5921(3) 0.7385(4) 0.0506(13) Uani 1 1 d .
H35 H 0.8630 0.5777 0.7940 0.061 Uiso 1 1 calc R
C36 C 0.9957(6) 0.6552(6) 0.8284(6) 0.123(3) Uani 1 1 d .
H36A H 0.9929 0.7069 0.8325 0.185 Uiso 1 1 calc GR
H36B H 1.0530 0.6412 0.8305 0.185 Uiso 1 1 calc GR
H36C H 0.9835 0.6336 0.8795 0.185 Uiso 1 1 calc GR
C37 C 0.9348(6) 0.6660(6) 0.6588(6) 0.123(3) Uani 1 1 d .
H37A H 0.8934 0.6424 0.6065 0.185 Uiso 1 1 calc GR
H37B H 0.9921 0.6618 0.6550 0.185 Uiso 1 1 calc GR
H37C H 0.9197 0.7161 0.6591 0.185 Uiso 1 1 calc GR
S1 S 0.84293(14) 0.65991(11) 0.38119(14) 0.0808(5) Uani 1 1 d .
F1 F 0.8980(4) 0.5784(4) 0.2834(4) 0.148(2) Uani 1 1 d .
F2 F 0.8859(4) 0.6850(4) 0.2439(4) 0.139(2) Uani 1 1 d .
F3 F 0.9883(4) 0.6533(4) 0.3583(4) 0.155(3) Uani 1 1 d .
O11 O 0.8695(4) 0.6065(3) 0.4465(4) 0.1072(19) Uani 1 1 d .
O12 O 0.8641(4) 0.7302(3) 0.4152(4) 0.1037(19) Uani 1 1 d .
O13 O 0.7582(3) 0.6501(3) 0.3170(4) 0.0934(16) Uani 1 1 d .
C41 C 0.8928(6) 0.6409(4) 0.3185(5) 0.090(3) Uani 1 1 d .
O10 O 0.8359(3) 0.2147(3) 0.7758(3) 0.0798(14) Uani 1 1 d .
N6 N 0.9045(3) 0.3197(3) 0.8160(3) 0.0584(13) Uani 1 1 d .
C38 C 0.8538(4) 0.2740(4) 0.7591(4) 0.0630(17) Uani 1 1 d .
H38 H 0.8286 0.2893 0.6981 0.076 Uiso 1 1 calc R
C39 C 0.9427(4) 0.3014(5) 0.9126(4) 0.084(2) Uani 1 1 d .
H39A H 0.9186 0.3319 0.9482 0.127 Uiso 1 1 calc GR
H39B H 1.0046 0.3082 0.9324 0.127 Uiso 1 1 calc GR
H39C H 0.9302 0.2517 0.9215 0.127 Uiso 1 1 calc GR
C40 C 0.9172(4) 0.3908(4) 0.7898(5) 0.078(2) Uani 1 1 d .
H40A H 0.8810 0.3988 0.7267 0.117 Uiso 1 1 calc GR
H40B H 0.9773 0.3972 0.7957 0.117 Uiso 1 1 calc GR
H40C H 0.9022 0.4247 0.8291 0.117 Uiso 1 1 calc GR
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'
Dy Dy -0.1892 4.4098 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 Dy1 Ni1 169.21(8) . .
O2 Dy1 O3 137.10(10) . .
O2 Dy1 O4 84.63(10) . .
O2 Dy1 O5 148.50(10) . .
O2 Dy1 O6 85.55(11) . 3_666
O2 Dy1 O8 107.47(11) . .
O2 Dy1 O9 77.57(11) . .
O2 Dy1 N1 74.06(11) . .
O3 Dy1 Ni1 36.02(6) . .
O3 Dy1 O4 123.06(9) . .
O3 Dy1 N1 67.15(10) . .
O4 Dy1 Ni1 95.12(7) . .
O5 Dy1 Ni1 33.76(7) . .
O5 Dy1 O3 69.18(9) . .
O5 Dy1 O4 63.97(9) . .
O5 Dy1 O6 90.53(9) . 3_666
O5 Dy1 O8 93.50(10) . .
O5 Dy1 O9 87.87(11) . .
O5 Dy1 N1 136.00(10) . .
O6 Dy1 Ni1 83.82(7) 3_666 .
O6 Dy1 O3 70.85(9) 3_666 .
O6 Dy1 O4 78.94(9) 3_666 .
O6 Dy1 O9 144.08(10) 3_666 .
O6 Dy1 N1 80.34(10) 3_666 .
O8 Dy1 Ni1 80.54(7) . .
O8 Dy1 O3 78.18(9) . .
O8 Dy1 O4 133.41(10) . .
O8 Dy1 O6 144.97(10) . 3_666
O8 Dy1 O9 70.91(11) . .
O8 Dy1 N1 72.72(10) . .
O9 Dy1 Ni1 112.40(8) . .
O9 Dy1 O3 140.10(9) . .
O9 Dy1 O4 68.19(10) . .
O9 Dy1 N1 123.58(11) . .
N1 Dy1 Ni1 102.25(8) . .
N1 Dy1 O4 151.24(10) . .
O3 Ni1 Dy1 43.45(7) . .
O3 Ni1 Dy1 92.76(7) 3_666 .
O3 Ni1 O3 82.11(11) . 3_666
O5 Ni1 Dy1 38.95(8) . .
O5 Ni1 O3 81.65(11) . .
O5 Ni1 O3 92.45(11) . 3_666
O5 Ni1 O6 168.58(11) . .
O5 Ni1 O7 98.14(12) . .
O6 Ni1 Dy1 151.16(7) . .
O6 Ni1 O3 107.76(10) . .
O6 Ni1 O3 82.71(10) . 3_666
O6 Ni1 O7 88.62(11) . .
O7 Ni1 Dy1 89.04(8) . .
O7 Ni1 O3 165.17(11) . 3_666
O7 Ni1 O3 89.16(10) . .
N2 Ni1 Dy1 127.06(10) . .
N2 Ni1 O3 170.45(13) . .
N2 Ni1 O3 101.06(12) . 3_666
N2 Ni1 O5 89.17(12) . .
N2 Ni1 O6 81.66(12) . .
N2 Ni1 O7 89.50(12) . .
C2 O1 C1 118.0(4) . .
C7 O2 Dy1 142.1(3) . .
Ni1 O3 Dy1 100.53(10) . .
Ni1 O3 Dy1 100.73(10) 3_666 .
Ni1 O3 Ni1 97.89(11) . 3_666
C14 O3 Dy1 113.1(2) . .
C14 O3 Ni1 115.0(2) . 3_666
C14 O3 Ni1 125.7(2) . .
C15 O4 Dy1 124.2(3) . .
C16 O4 Dy1 116.6(2) . .
C16 O4 C15 117.2(3) . .
Ni1 O5 Dy1 107.29(11) . .
C21 O5 Dy1 126.5(2) . .
C21 O5 Ni1 125.0(3) . .
Ni1 O6 Dy1 104.95(10) . 3_666
C28 O6 Dy1 124.3(2) . 3_666
C28 O6 Ni1 106.9(2) . .
C29 O7 Ni1 128.5(3) . .
C32 O8 Dy1 134.6(3) . .
C35 O9 Dy1 129.2(3) . .
C8 N1 Dy1 128.7(3) . .
C8 N1 C9 119.5(3) . .
C9 N1 Dy1 111.7(2) . .
C22 N2 Ni1 127.4(3) . .
C22 N2 C23 123.5(3) . .
C23 N2 Ni1 109.1(3) . .
C29 N3 C30 120.5(5) . .
C29 N3 C31 121.6(6) . .
C30 N3 C31 117.8(5) . .
C32 N4 C33 120.6(4) . .
C32 N4 C34 122.0(4) . .
C33 N4 C34 117.4(4) . .
C35 N5 C36 124.6(6) . .
C35 N5 C37 117.0(6) . .
C36 N5 C37 117.3(6) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.3(4) . .
O1 C2 C7 114.0(4) . .
C3 C2 C7 120.7(5) . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.5(5) . .
C4 C3 H3 119.8 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.6(4) . .
C6 C5 H5 119.2 . .
C5 C6 C8 117.8(4) . .
C7 C6 C5 119.2(4) . .
C7 C6 C8 123.0(4) . .
O2 C7 C2 118.2(4) . .
O2 C7 C6 123.3(4) . .
C6 C7 C2 118.4(4) . .
N1 C8 C6 127.5(4) . .
N1 C8 H8 116.3 . .
C6 C8 H8 116.3 . .
C10 C9 N1 123.9(4) . .
C10 C9 C14 119.1(4) . .
C14 C9 N1 116.9(3) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(4) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.5(4) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.7(4) . .
C13 C12 H12 120.1 . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
O3 C14 C9 118.8(3) . .
O3 C14 C13 121.5(4) . .
C13 C14 C9 119.7(4) . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 C21 113.3(4) . .
C17 C16 O4 124.5(4) . .
C17 C16 C21 122.2(4) . .
C16 C17 H17 120.7 . .
C16 C17 C18 118.6(4) . .
C18 C17 H17 120.7 . .
C17 C18 H18 119.6 . .
C19 C18 C17 120.8(4) . .
C19 C18 H18 119.6 . .
C18 C19 H19 119.4 . .
C18 C19 C20 121.3(4) . .
C20 C19 H19 119.4 . .
C19 C20 C22 117.6(4) . .
C21 C20 C19 118.6(4) . .
C21 C20 C22 123.7(4) . .
O5 C21 C16 117.3(4) . .
O5 C21 C20 124.3(4) . .
C20 C21 C16 118.4(4) . .
N2 C22 C20 125.3(4) . .
N2 C22 H22 117.3 . .
C20 C22 H22 117.3 . .
C24 C23 N2 124.5(4) . .
C24 C23 C28 120.8(4) . .
C28 C23 N2 114.5(3) . .
C23 C24 H24 120.0 . .
C25 C24 C23 119.9(4) . .
C25 C24 H24 120.0 . .
C24 C25 H25 120.0 . .
C24 C25 C26 120.0(4) . .
C26 C25 H25 120.0 . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.3(4) . .
C27 C26 H26 119.8 . .
C26 C27 H27 119.5 . .
C26 C27 C28 121.1(4) . .
C28 C27 H27 119.5 . .
O6 C28 C23 119.8(4) . .
O6 C28 C27 122.3(4) . .
C27 C28 C23 117.8(4) . .
O7 C29 N3 124.1(5) . .
O7 C29 H29 117.9 . .
N3 C29 H29 117.9 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O8 C32 N4 123.7(4) . .
O8 C32 H32 118.2 . .
N4 C32 H32 118.2 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C34 H34A 109.5 . .
N4 C34 H34B 109.5 . .
N4 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O9 C35 N5 126.8(6) . .
O9 C35 H35 116.6 . .
N5 C35 H35 116.6 . .
N5 C36 H36A 109.5 . .
N5 C36 H36B 109.5 . .
N5 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 H37A 109.5 . .
N5 C37 H37B 109.5 . .
N5 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O11 S1 O12 114.8(4) . .
O11 S1 O13 114.3(4) . .
O11 S1 C41 101.4(4) . .
O12 S1 O13 116.0(4) . .
O12 S1 C41 109.8(4) . .
O13 S1 C41 97.9(4) . .
F1 C41 S1 127.2(8) . .
F1 C41 F2 100.4(7) . .
F1 C41 F3 95.8(7) . .
F2 C41 S1 119.2(6) . .
F2 C41 F3 91.7(7) . .
F3 C41 S1 115.0(6) . .
C38 N6 C39 119.8(6) . .
C38 N6 C40 122.5(6) . .
C40 N6 C39 117.3(6) . .
O10 C38 N6 127.3(6) . .
O10 C38 H38 116.4 . .
N6 C38 H38 116.4 . .
N6 C39 H39A 109.5 . .
N6 C39 H39B 109.5 . .
N6 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N6 C40 H40A 109.5 . .
N6 C40 H40B 109.5 . .
N6 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Ni1 3.4710(5) .
Dy1 O2 2.172(3) .
Dy1 O3 2.428(3) .
Dy1 O4 2.549(3) .
Dy1 O5 2.285(3) .
Dy1 O6 2.358(3) 3_666
Dy1 O8 2.350(3) .
Dy1 O9 2.406(3) .
Dy1 N1 2.477(3) .
Ni1 O3 2.076(3) .
Ni1 O3 2.130(3) 3_666
Ni1 O5 2.020(3) .
Ni1 O6 2.069(3) .
Ni1 O7 2.072(3) .
Ni1 N2 2.011(3) .
O1 C1 1.406(6) .
O1 C2 1.369(6) .
O2 C7 1.308(5) .
O3 Ni1 2.130(3) 3_666
O3 C14 1.366(5) .
O4 C15 1.436(5) .
O4 C16 1.378(5) .
O5 C21 1.331(5) .
O6 Dy1 2.358(3) 3_666
O6 C28 1.343(5) .
O7 C29 1.230(5) .
O8 C32 1.239(5) .
O9 C35 1.235(6) .
N1 C8 1.291(5) .
N1 C9 1.422(5) .
N2 C22 1.287(5) .
N2 C23 1.417(5) .
N3 C29 1.309(6) .
N3 C30 1.440(8) .
N3 C31 1.450(7) .
N4 C32 1.312(6) .
N4 C33 1.451(6) .
N4 C34 1.470(5) .
N5 C35 1.283(7) .
N5 C36 1.442(9) .
N5 C37 1.501(11) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.376(7) .
C2 C7 1.425(6) .
C3 H3 0.9500 .
C3 C4 1.400(7) .
C4 H4 0.9500 .
C4 C5 1.366(7) .
C5 H5 0.9500 .
C5 C6 1.411(6) .
C6 C7 1.405(6) .
C6 C8 1.438(6) .
C8 H8 0.9500 .
C9 C10 1.396(6) .
C9 C14 1.408(6) .
C10 H10 0.9500 .
C10 C11 1.378(6) .
C11 H11 0.9500 .
C11 C12 1.386(6) .
C12 H12 0.9500 .
C12 C13 1.388(6) .
C13 H13 0.9500 .
C13 C14 1.385(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.378(6) .
C16 C21 1.413(6) .
C17 H17 0.9500 .
C17 C18 1.398(6) .
C18 H18 0.9500 .
C18 C19 1.371(6) .
C19 H19 0.9500 .
C19 C20 1.413(6) .
C20 C21 1.410(6) .
C20 C22 1.436(6) .
C22 H22 0.9500 .
C23 C24 1.397(5) .
C23 C28 1.408(6) .
C24 H24 0.9500 .
C24 C25 1.378(6) .
C25 H25 0.9500 .
C25 C26 1.386(7) .
C26 H26 0.9500 .
C26 C27 1.385(6) .
C27 H27 0.9500 .
C27 C28 1.394(6) .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
S1 O11 1.397(5) .
S1 O12 1.429(5) .
S1 O13 1.439(5) .
S1 C41 1.533(9) .
F1 C41 1.317(9) .
F2 C41 1.408(9) .
F3 C41 1.515(11) .
O10 C38 1.210(8) .
N6 C38 1.318(8) .
N6 C39 1.471(8) .
N6 C40 1.440(8) .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Dy1 O2 C7 C2 -167.4(3) .
Dy1 O2 C7 C6 10.3(7) .
Dy1 O3 C14 C9 30.9(4) .
Dy1 O3 C14 C13 -150.3(3) .
Dy1 O4 C16 C17 -168.6(3) .
Dy1 O4 C16 C21 14.0(4) .
Dy1 O5 C21 C16 -9.7(5) .
Dy1 O5 C21 C20 171.5(3) .
Dy1 O6 C28 C23 100.7(4) 3_666
Dy1 O6 C28 C27 -79.2(4) 3_666
Dy1 O8 C32 N4 -171.2(3) .
Dy1 O9 C35 N5 -168.5(5) .
Dy1 N1 C8 C6 -7.7(6) .
Dy1 N1 C9 C10 154.0(3) .
Dy1 N1 C9 C14 -21.9(4) .
Ni1 O3 C14 C9 154.4(3) .
Ni1 O3 C14 C9 -84.1(4) 3_666
Ni1 O3 C14 C13 -26.7(5) .
Ni1 O3 C14 C13 94.7(4) 3_666
Ni1 O5 C21 C16 155.9(3) .
Ni1 O5 C21 C20 -22.9(5) .
Ni1 O6 C28 C23 -21.5(4) .
Ni1 O6 C28 C27 158.6(3) .
Ni1 O7 C29 N3 -136.2(4) .
Ni1 N2 C22 C20 1.3(6) .
Ni1 N2 C23 C24 -157.2(3) .
Ni1 N2 C23 C28 18.5(4) .
O1 C2 C3 C4 176.5(5) .
O1 C2 C7 O2 1.6(6) .
O1 C2 C7 C6 -176.2(4) .
O4 C16 C17 C18 -175.7(4) .
O4 C16 C21 O5 -4.3(5) .
O4 C16 C21 C20 174.5(3) .
N1 C9 C10 C11 -176.4(4) .
N1 C9 C14 O3 -5.5(5) .
N1 C9 C14 C13 175.6(3) .
N2 C23 C24 C25 178.0(4) .
N2 C23 C28 O6 2.7(5) .
N2 C23 C28 C27 -177.4(4) .
C1 O1 C2 C3 -9.5(8) .
C1 O1 C2 C7 169.2(5) .
C2 C3 C4 C5 0.6(8) .
C3 C2 C7 O2 -179.7(4) .
C3 C2 C7 C6 2.5(7) .
C3 C4 C5 C6 0.5(7) .
C4 C5 C6 C7 0.0(7) .
C4 C5 C6 C8 -179.7(4) .
C5 C6 C7 O2 -179.2(4) .
C5 C6 C7 C2 -1.5(6) .
C5 C6 C8 N1 179.6(4) .
C7 C2 C3 C4 -2.1(8) .
C7 C6 C8 N1 -0.1(7) .
C8 N1 C9 C10 -28.3(6) .
C8 N1 C9 C14 155.9(4) .
C8 C6 C7 O2 0.5(7) .
C8 C6 C7 C2 178.2(4) .
C9 N1 C8 C6 175.0(4) .
C9 C10 C11 C12 1.1(6) .
C10 C9 C14 O3 178.4(3) .
C10 C9 C14 C13 -0.5(6) .
C10 C11 C12 C13 -0.5(6) .
C11 C12 C13 C14 -0.6(6) .
C12 C13 C14 O3 -177.8(4) .
C12 C13 C14 C9 1.1(6) .
C14 C9 C10 C11 -0.6(6) .
C15 O4 C16 C17 -4.0(6) .
C15 O4 C16 C21 178.6(4) .
C16 C17 C18 C19 0.4(7) .
C17 C16 C21 O5 178.2(4) .
C17 C16 C21 C20 -2.9(6) .
C17 C18 C19 C20 -0.9(7) .
C18 C19 C20 C21 -0.6(7) .
C18 C19 C20 C22 178.1(4) .
C19 C20 C21 O5 -178.8(4) .
C19 C20 C21 C16 2.4(6) .
C19 C20 C22 N2 -169.4(4) .
C21 C16 C17 C18 1.5(6) .
C21 C20 C22 N2 9.2(7) .
C22 N2 C23 C24 20.8(6) .
C22 N2 C23 C28 -163.4(4) .
C22 C20 C21 O5 2.6(6) .
C22 C20 C21 C16 -176.2(4) .
C23 N2 C22 C20 -176.4(4) .
C23 C24 C25 C26 -0.8(6) .
C24 C23 C28 O6 178.6(4) .
C24 C23 C28 C27 -1.5(6) .
C24 C25 C26 C27 -1.8(7) .
C25 C26 C27 C28 2.9(7) .
C26 C27 C28 O6 178.7(4) .
C26 C27 C28 C23 -1.2(6) .
C28 C23 C24 C25 2.5(6) .
C30 N3 C29 O7 4.1(8) .
C31 N3 C29 O7 179.3(5) .
C33 N4 C32 O8 2.8(7) .
C34 N4 C32 O8 -176.9(4) .
C36 N5 C35 O9 179.3(7) .
C37 N5 C35 O9 11.4(10) .
O11 S1 C41 F1 49.4(9) .
O11 S1 C41 F2 -177.5(7) .
O11 S1 C41 F3 -70.2(7) .
O12 S1 C41 F1 171.2(8) .
O12 S1 C41 F2 -55.7(8) .
O12 S1 C41 F3 51.6(7) .
O13 S1 C41 F1 -67.5(8) .
O13 S1 C41 F2 65.7(8) .
O13 S1 C41 F3 173.0(6) .
C39 N6 C38 O10 -3.0(10) .
C40 N6 C38 O10 -176.0(6) .
