#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:47:04 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345363.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_4345363
loop_
_publ_author_name
'Botezat, Olga'
'van Leusen, Jan'
'Kravtsov, Victor Ch'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino
 Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1814
_journal_page_last               1822
_journal_paper_doi               10.1021/acs.inorgchem.6b02100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C58 H118 Dy2 Fe4 N16 O26'
_chemical_formula_weight         2004.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.359(2)
_cell_angle_beta                 97.806(2)
_cell_angle_gamma                101.110(2)
_cell_formula_units_Z            1
_cell_length_a                   12.402(3)
_cell_length_b                   13.8712(17)
_cell_length_c                   14.0060(17)
_cell_measurement_reflns_used    8698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.10
_cell_volume                     2050.2(6)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.718
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0165P)²+22.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                6677
_reflns_number_total             7203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02100_si_002.cif
_cod_data_source_block           sb438a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.00619(3) 0.31044(3) 0.23945(3) 0.01927(11) Uani 1 1 d . . .
Fe1 Fe -0.19277(9) 0.25210(8) 0.36453(8) 0.0210(2) Uani 1 1 d . . .
Fe2 Fe 0.19740(9) 0.56650(9) 0.39103(8) 0.0212(2) Uani 1 1 d . B .
C1 C -0.0410(7) 0.4194(6) 0.0745(6) 0.0262(16) Uani 1 1 d U . .
H1A H -0.0843 0.4472 0.0323 0.031 Uiso 1 1 calc R . .
H1B H 0.0000 0.3717 0.0263 0.031 Uiso 1 1 calc R . .
C2 C 0.0443(7) 0.5187(6) 0.1753(6) 0.0264(16) Uani 1 1 d U . .
H2A H 0.1104 0.5479 0.1535 0.032 Uiso 1 1 calc R . .
H2B H 0.0087 0.5797 0.2095 0.032 Uiso 1 1 calc R . .
C3 C -0.1915(7) 0.4179(6) 0.1697(6) 0.0248(16) Uani 1 1 d U . .
H3A H -0.2531 0.4201 0.1183 0.030 Uiso 1 1 calc R . .
H3B H -0.1442 0.4960 0.2202 0.030 Uiso 1 1 calc R . .
C4 C -0.2427(6) 0.3681(6) 0.2355(6) 0.0253(16) Uani 1 1 d U . .
H4A H -0.2731 0.4227 0.2906 0.030 Uiso 1 1 calc R . .
H4B H -0.3060 0.2996 0.1860 0.030 Uiso 1 1 calc R . .
C5 C -0.1924(7) 0.2472(6) 0.0097(6) 0.0276(17) Uani 1 1 d U . .
H5A H -0.2087 0.2610 -0.0536 0.033 Uiso 1 1 calc R . .
H5B H -0.2656 0.2236 0.0251 0.033 Uiso 1 1 calc R . .
C6 C -0.1356(7) 0.1537(6) -0.0203(6) 0.0295(17) Uani 1 1 d U . .
H6A H -0.1891 0.0828 -0.0808 0.035 Uiso 1 1 calc R . .
H6B H -0.0682 0.1721 -0.0464 0.035 Uiso 1 1 calc R . .
C7 C 0.2027(7) 0.2574(6) 0.3842(6) 0.0278(17) Uani 1 1 d U . .
H7A H 0.2665 0.2267 0.3940 0.033 Uiso 1 1 calc R . .
H7B H 0.1525 0.2475 0.4304 0.033 Uiso 1 1 calc R . .
C8 C 0.2487(7) 0.3812(6) 0.4219(6) 0.0287(17) Uani 1 1 d U . .
H8A H 0.2740 0.4237 0.5033 0.034 Uiso 1 1 calc R . .
H8B H 0.3149 0.3938 0.3922 0.034 Uiso 1 1 calc R . .
C9 C 0.2175(7) 0.1798(7) 0.1954(6) 0.0306(17) Uani 1 1 d U . .
H9A H 0.2398 0.1106 0.1800 0.037 Uiso 1 1 calc R . .
H9B H 0.2870 0.2442 0.2327 0.037 Uiso 1 1 calc R . .
C10 C 0.1593(7) 0.1717(7) 0.0867(7) 0.0324(18) Uani 1 1 d U . .
H10A H 0.2136 0.1669 0.0403 0.039 Uiso 1 1 calc R . .
H10B H 0.0942 0.1031 0.0459 0.039 Uiso 1 1 calc R . .
C11 C 0.0585(7) 0.0863(6) 0.2413(7) 0.0313(13) Uani 1 1 d U . .
H11A H 0.1014 0.0411 0.2599 0.038 Uiso 1 1 calc R . .
H11B H 0.0221 0.0436 0.1613 0.038 Uiso 1 1 calc R . .
C12 C -0.0341(7) 0.1044(6) 0.3052(7) 0.0313(13) Uani 1 1 d U . .
H12A H -0.0990 0.0355 0.2694 0.038 Uiso 1 1 calc R . .
H12B H -0.0033 0.1205 0.3815 0.038 Uiso 1 1 calc R . .
C13 C -0.3395(8) 0.0434(7) 0.1585(8) 0.040(2) Uani 1 1 d U A .
C14 C -0.4395(8) -0.0529(8) 0.1412(8) 0.050(2) Uani 1 1 d DU . .
C15 C -0.5421(10) -0.0067(11) 0.1697(13) 0.094(4) Uani 1 1 d U A .
H15A H -0.6042 -0.0662 0.1641 0.141 Uiso 1 1 calc R . .
H15B H -0.5678 0.0190 0.1181 0.141 Uiso 1 1 calc R . .
H15C H -0.5190 0.0564 0.2450 0.141 Uiso 1 1 calc R . .
C16 C -0.412(2) -0.074(2) 0.2421(18) 0.086(6) Uani 0.66(3) 1 d PDU A 1
H16A H -0.4767 -0.1313 0.2369 0.129 Uiso 0.66(3) 1 calc PR A 1
H16B H -0.3997 -0.0039 0.3106 0.129 Uiso 0.66(3) 1 calc PR A 1
H16C H -0.3442 -0.0997 0.2418 0.129 Uiso 0.66(3) 1 calc PR A 1
C16' C -0.371(3) -0.115(4) 0.186(4) 0.082(6) Uani 0.34(3) 1 d PDU A 2
H16D H -0.4100 -0.1959 0.1457 0.122 Uiso 0.34(3) 1 calc PR A 2
H16E H -0.3671 -0.0865 0.2645 0.122 Uiso 0.34(3) 1 calc PR A 2
H16F H -0.2944 -0.1020 0.1752 0.122 Uiso 0.34(3) 1 calc PRD A 2
C17 C -0.4689(10) -0.1521(10) 0.0268(10) 0.079(4) Uani 1 1 d U A .
H17A H -0.4069 -0.1871 0.0181 0.118 Uiso 1 1 calc RD . .
H17B H -0.4800 -0.1264 -0.0278 0.118 Uiso 1 1 calc R . .
H17C H -0.5389 -0.2069 0.0158 0.118 Uiso 1 1 calc R . .
C18 C -0.2125(6) 0.1903(7) 0.5457(6) 0.0269(16) Uani 1 1 d U . .
C19 C -0.2230(8) 0.0994(7) 0.5807(7) 0.040(2) Uani 1 1 d U . .
C20 C -0.1944(12) 0.1507(9) 0.7049(8) 0.069(3) Uani 1 1 d U . .
H20A H -0.2065 0.0908 0.7249 0.104 Uiso 1 1 calc R . .
H20B H -0.2434 0.1985 0.7344 0.104 Uiso 1 1 calc R . .
H20C H -0.1148 0.1960 0.7358 0.104 Uiso 1 1 calc R . .
C21 C -0.3503(11) 0.0314(12) 0.5360(13) 0.094(4) Uani 1 1 d U . .
H21A H -0.3708 -0.0052 0.4554 0.140 Uiso 1 1 calc R . .
H21B H -0.3969 0.0822 0.5649 0.140 Uiso 1 1 calc R . .
H21C H -0.3637 -0.0257 0.5596 0.140 Uiso 1 1 calc R . .
C22 C -0.1546(12) 0.0217(10) 0.5298(10) 0.071(4) Uani 1 1 d U . .
H22A H -0.1800 -0.0139 0.4494 0.107 Uiso 1 1 calc R . .
H22B H -0.1647 -0.0361 0.5526 0.107 Uiso 1 1 calc R . .
H22C H -0.0742 0.0641 0.5540 0.107 Uiso 1 1 calc R . .
C23 C 0.3571(8) 0.5140(8) 0.2402(8) 0.042(2) Uani 1 1 d U B .
C24 C 0.4735(8) 0.5718(9) 0.2361(7) 0.064(3) Uani 1 1 d DU . .
C25 C 0.5632(14) 0.566(2) 0.3216(18) 0.090(4) Uani 0.621(19) 1 d PDU B 1
H25A H 0.5507 0.6057 0.3951 0.135 Uiso 0.621(19) 1 calc PR B 1
H25B H 0.6396 0.6013 0.3215 0.135 Uiso 0.621(19) 1 calc PR B 1
H25C H 0.5555 0.4874 0.3018 0.135 Uiso 0.621(19) 1 calc PR B 1
C26 C 0.497(3) 0.7010(13) 0.309(3) 0.090(5) Uani 0.400(19) 1 d PDU B 1
H26A H 0.4422 0.7271 0.2766 0.136 Uiso 0.400(19) 1 calc PR B 1
H26B H 0.5742 0.7394 0.3134 0.136 Uiso 0.400(19) 1 calc PR B 1
H26C H 0.4897 0.7178 0.3833 0.136 Uiso 0.400(19) 1 calc PR B 1
C27 C 0.484(5) 0.551(6) 0.119(2) 0.088(4) Uani 0.22(2) 1 d PDU B 1
H27A H 0.5263 0.4953 0.0907 0.132 Uiso 0.22(2) 1 calc PR B 1
H27B H 0.5244 0.6211 0.1236 0.132 Uiso 0.22(2) 1 calc PR B 1
H27C H 0.4081 0.5219 0.0696 0.132 Uiso 0.22(2) 1 calc PR B 1
C25' C 0.542(3) 0.671(3) 0.3519(19) 0.091(5) Uani 0.379(19) 1 d PDU B 2
H25D H 0.5716 0.7378 0.3457 0.137 Uiso 0.379(19) 1 calc PR B 2
H25E H 0.6057 0.6501 0.3804 0.137 Uiso 0.379(19) 1 calc PR B 2
H25F H 0.4924 0.6857 0.4023 0.137 Uiso 0.379(19) 1 calc PR B 2
C26' C 0.4451(19) 0.630(2) 0.167(2) 0.089(4) Uani 0.600(19) 1 d PDU B 2
H26D H 0.3971 0.5731 0.0935 0.133 Uiso 0.600(19) 1 calc PR B 2
H26E H 0.5157 0.6684 0.1588 0.133 Uiso 0.600(19) 1 calc PR B 2
H26F H 0.4049 0.6845 0.2036 0.133 Uiso 0.600(19) 1 calc PR B 2
C27' C 0.5149(15) 0.4802(14) 0.1478(15) 0.092(4) Uani 0.78(2) 1 d PDU B 2
H27D H 0.5216 0.4228 0.1691 0.138 Uiso 0.78(2) 1 calc PR B 2
H27E H 0.5890 0.5149 0.1427 0.138 Uiso 0.78(2) 1 calc PR B 2
H27F H 0.4599 0.4454 0.0762 0.138 Uiso 0.78(2) 1 calc PR B 2
C28 C 0.159(2) 0.228(2) 0.7462(14) 0.114(8) Uani 0.59(2) 1 d PDU C 1
H28A H 0.1505 0.1525 0.7377 0.170 Uiso 0.59(2) 1 calc PR C 1
H28B H 0.2181 0.2444 0.7111 0.170 Uiso 0.59(2) 1 calc PR C 1
H28C H 0.0871 0.2313 0.7114 0.170 Uiso 0.59(2) 1 calc PR C 1
C28' C 0.130(3) 0.222(2) 0.841(3) 0.114(8) Uani 0.41(2) 1 d PDU C 2
H28D H 0.1352 0.1577 0.7756 0.171 Uiso 0.41(2) 1 calc PR C 2
H28E H 0.0536 0.2313 0.8299 0.171 Uiso 0.41(2) 1 calc PR C 2
H28F H 0.1456 0.2106 0.9051 0.171 Uiso 0.41(2) 1 calc PR C 2
C29 C 0.1924(18) 0.3110(12) 0.8643(18) 0.142(8) Uani 0.59(2) 1 d PDU C 1
H29A H 0.2722 0.3098 0.8802 0.170 Uiso 0.59(2) 1 calc PRD C 1
H29B H 0.1528 0.2629 0.8913 0.170 Uiso 0.59(2) 1 calc PRD C 1
C29' C 0.2140(2) 0.3245(2) 0.8610(2) 0.142(8) Uani 0.41(2) 1 d PDU C 2
H29C H 0.1997 0.3363 0.7963 0.170 Uiso 0.41(2) 1 calc PR C 2
H29D H 0.2915 0.3162 0.8726 0.170 Uiso 0.41(2) 1 calc PR C 2
O1 O 0.0804(2) 0.4831(2) 0.2521(2) 0.0235(11) Uani 1 1 d R . .
O2 O -0.1562(2) 0.3410(2) 0.2900(2) 0.0219(11) Uani 1 1 d R . .
O3 O -0.1017(2) 0.1394(2) 0.0733(2) 0.0269(12) Uani 1 1 d R . .
H3C H -0.1631 0.1007 0.0763 0.032 Uiso 1 1 d R . .
O4 O 0.1627(4) 0.4197(4) 0.3843(4) 0.0221(11) Uani 1 1 d . . .
O5 O 0.1204(5) 0.2685(4) 0.1097(4) 0.0286(12) Uani 1 1 d . . .
H5C H 0.1763 0.3270 0.1308 0.034 Uiso 1 1 d R . .
O6 O -0.0707(4) 0.1943(4) 0.3070(4) 0.0256(11) Uani 1 1 d . . .
O7 O -0.3244(5) 0.1359(4) 0.2466(5) 0.0341(13) Uani 1 1 d . . .
O8 O -0.2845(5) 0.0216(6) 0.0854(5) 0.0485(16) Uani 1 1 d . . .
O9 O -0.2068(4) 0.1610(4) 0.4473(4) 0.0263(12) Uani 1 1 d . . .
O10 O 0.2122(4) 0.7133(4) 0.3838(4) 0.0259(11) Uani 1 1 d . . .
O11 O 0.3361(5) 0.5551(5) 0.3348(4) 0.0335(13) Uani 1 1 d . . .
O12 O 0.2911(5) 0.4331(6) 0.1526(5) 0.0472(16) Uani 1 1 d . . .
O13 O 0.2044(10) 0.4243(7) 0.9623(6) 0.128(4) Uani 1 1 d D . .
H13D H 0.2367 0.4193 1.0127 0.153 Uiso 1 1 d RD C .
N1 N -0.1209(5) 0.3515(5) 0.1063(5) 0.0239(13) Uani 1 1 d . . .
N2 N 0.1383(5) 0.1947(5) 0.2676(5) 0.0254(14) Uani 1 1 d . . .
N3 N 0.0768(5) 0.6156(5) 0.4857(5) 0.0194(12) Uani 1 1 d . . .
N4 N -0.0046(6) 0.6346(5) 0.4458(5) 0.0274(14) Uani 1 1 d . B .
N5 N -0.0813(7) 0.6536(7) 0.4092(6) 0.0436(19) Uani 1 1 d . . .
N6 N 0.2980(5) 0.6566(5) 0.5525(5) 0.0231(13) Uani 1 1 d . . .
N7 N 0.4023(8) 0.6828(9) 0.5845(8) 0.076(2) Uani 1 1 d . B .
N8 N 0.4955(7) 0.7055(9) 0.6147(8) 0.076(2) Uani 1 1 d . . .
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'
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
O2 Dy1 O4 111.24(14) . .
O2 Dy1 O1 97.46(10) . .
O4 Dy1 O1 67.42(14) . .
O2 Dy1 O6 67.34(14) . .
O4 Dy1 O6 97.16(18) . .
O1 Dy1 O6 153.66(14) . .
O2 Dy1 O5 152.54(14) . .
O4 Dy1 O5 91.89(18) . .
O1 Dy1 O5 77.37(14) . .
O6 Dy1 O5 126.06(17) . .
O2 Dy1 O3 90.97(10) . .
O4 Dy1 O3 153.21(13) . .
O1 Dy1 O3 126.17(12) . .
O6 Dy1 O3 77.19(14) . .
O5 Dy1 O3 71.77(15) . .
O2 Dy1 N1 67.62(15) . .
O4 Dy1 N1 132.96(18) . .
O1 Dy1 N1 66.28(15) . .
O6 Dy1 N1 121.65(19) . .
O5 Dy1 N1 85.92(18) . .
O3 Dy1 N1 68.50(15) . .
O2 Dy1 N2 133.29(15) . .
O4 Dy1 N2 67.44(18) . .
O1 Dy1 N2 121.14(16) . .
O6 Dy1 N2 66.65(18) . .
O5 Dy1 N2 68.46(18) . .
O3 Dy1 N2 86.56(15) . .
N1 Dy1 N2 149.04(19) . .
O2 Dy1 Fe2 103.10(8) . .
O4 Dy1 Fe2 33.88(12) . .
O1 Dy1 Fe2 34.00(7) . .
O6 Dy1 Fe2 125.70(13) . .
O5 Dy1 Fe2 87.71(13) . .
O3 Dy1 Fe2 156.33(7) . .
N1 Dy1 Fe2 99.12(13) . .
N2 Dy1 Fe2 96.99(14) . .
O2 Dy1 Fe1 34.01(7) . .
O4 Dy1 Fe1 102.42(12) . .
O1 Dy1 Fe1 125.74(7) . .
O6 Dy1 Fe1 33.91(12) . .
O5 Dy1 Fe1 156.10(13) . .
O3 Dy1 Fe1 87.51(7) . .
N1 Dy1 Fe1 97.68(13) . .
N2 Dy1 Fe1 99.30(13) . .
Fe2 Dy1 Fe1 114.77(3) . .
O6 Fe1 O2 81.26(16) . .
O6 Fe1 O7 99.5(2) . .
O2 Fe1 O7 96.63(19) . .
O6 Fe1 O9 92.0(2) . .
O2 Fe1 O9 171.86(18) . .
O7 Fe1 O9 88.9(2) . .
O6 Fe1 N6 168.6(2) . 2_566
O2 Fe1 N6 94.87(18) . 2_566
O7 Fe1 N6 91.6(2) . 2_566
O9 Fe1 N6 90.9(2) . 2_566
O6 Fe1 N3 92.3(2) . 2_566
O2 Fe1 N3 89.99(18) . 2_566
O7 Fe1 N3 167.2(2) . 2_566
O9 Fe1 N3 85.7(2) . 2_566
N6 Fe1 N3 76.9(2) 2_566 2_566
O6 Fe1 Dy1 41.68(14) . .
O2 Fe1 Dy1 40.33(8) . .
O7 Fe1 Dy1 106.65(17) . .
O9 Fe1 Dy1 132.18(15) . .
N6 Fe1 Dy1 132.08(16) 2_566 .
N3 Fe1 Dy1 85.45(15) 2_566 .
O1 Fe2 O4 81.61(17) . .
O1 Fe2 O11 100.11(19) . .
O4 Fe2 O11 96.3(2) . .
O1 Fe2 O10 91.11(17) . .
O4 Fe2 O10 172.1(2) . .
O11 Fe2 O10 87.9(2) . .
O1 Fe2 N6 169.72(19) . .
O4 Fe2 N6 96.4(2) . .
O11 Fe2 N6 90.1(2) . .
O10 Fe2 N6 90.2(2) . .
O1 Fe2 N3 92.82(18) . .
O4 Fe2 N3 91.5(2) . .
O11 Fe2 N3 165.7(2) . .
O10 Fe2 N3 85.8(2) . .
N6 Fe2 N3 77.1(2) . .
O1 Fe2 Dy1 41.43(8) . .
O4 Fe2 Dy1 40.78(14) . .
O11 Fe2 Dy1 106.27(17) . .
O10 Fe2 Dy1 131.57(15) . .
N6 Fe2 Dy1 134.43(16) . .
N3 Fe2 Dy1 87.41(16) . .
N1 C1 C2 111.2(6) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O1 C2 C1 109.0(6) . .
O1 C2 H2A 109.9 . .
C1 C2 H2A 109.9 . .
O1 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N1 C3 C4 111.3(6) . .
N1 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N1 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O2 C4 C3 108.8(6) . .
O2 C4 H4A 109.9 . .
C3 C4 H4A 109.9 . .
O2 C4 H4B 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
N1 C5 C6 111.7(6) . .
N1 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
O3 C6 C5 110.2(6) . .
O3 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
O3 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N2 C7 C8 111.5(6) . .
N2 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O4 C8 C7 109.5(6) . .
O4 C8 H8A 109.8 . .
C7 C8 H8A 109.8 . .
O4 C8 H8B 109.8 . .
C7 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
N2 C9 C10 109.5(6) . .
N2 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N2 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
O5 C10 C9 109.6(6) . .
O5 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O5 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N2 C11 C12 111.7(6) . .
N2 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
O6 C12 C11 109.4(6) . .
O6 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
O6 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
O8 C13 O7 129.0(8) . .
O8 C13 C14 116.9(8) . .
O7 C13 C14 114.1(8) . .
C17 C14 C13 112.0(8) . .
C17 C14 C15 112.7(10) . .
C13 C14 C15 109.0(9) . .
C17 C14 C16 118.1(13) . .
C13 C14 C16 106.9(10) . .
C15 C14 C16 96.8(14) . .
C17 C14 C16' 89(2) . .
C13 C14 C16' 99.0(16) . .
C15 C14 C16' 133(2) . .
C16 C14 C16' 37.7(17) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
C14 C16' H16D 109.5 . .
C14 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C14 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O10 C18 O9 125.8(7) 2_566 .
O10 C18 C19 117.5(7) 2_566 .
O9 C18 C19 116.8(7) . .
C22 C19 C20 112.3(9) . .
C22 C19 C18 111.8(7) . .
C20 C19 C18 111.2(7) . .
C22 C19 C21 108.4(10) . .
C20 C19 C21 107.5(9) . .
C18 C19 C21 105.4(8) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O12 C23 O11 126.0(8) . .
O12 C23 C24 118.8(8) . .
O11 C23 C24 115.1(8) . .
C23 C24 C25 106.3(10) . .
C23 C24 C27 115(2) . .
C25 C24 C27 125(3) . .
C23 C24 C26' 104.0(10) . .
C25 C24 C26' 147.7(14) . .
C27 C24 C26' 47(3) . .
C23 C24 C25' 111.3(15) . .
C25 C24 C25' 53.6(18) . .
C27 C24 C25' 130(3) . .
C26' C24 C25' 105(2) . .
C23 C24 C26 108.1(14) . .
C25 C24 C26 92.2(18) . .
C27 C24 C26 107(3) . .
C26' C24 C26 67.9(19) . .
C25' C24 C26 39(2) . .
C23 C24 C27' 107.6(9) . .
C25 C24 C27' 85.1(14) . .
C27 C24 C27' 50(3) . .
C26' C24 C27' 96.2(13) . .
C25' C24 C27' 129.2(18) . .
C26 C24 C27' 143.6(16) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
C24 C25' H25D 109.5 . .
C24 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C24 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C24 C26' H26D 109.5 . .
C24 C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
C24 C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
C24 C27' H27D 109.5 . .
C24 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C24 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29' C28' H28D 109.5 . .
C29' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C29' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C28 C29 O13 154(3) . .
C28 C29 H29A 97.9 . .
O13 C29 H29A 97.9 . .
C28 C29 H29B 97.9 . .
O13 C29 H29B 97.9 . .
H29A C29 H29B 103.7 . .
C28' C29' O13 108.9(16) . .
C28' C29' H29C 109.9 . .
O13 C29' H29C 109.9 . .
C28' C29' H29D 109.9 . .
O13 C29' H29D 109.9 . .
H29C C29' H29D 108.3 . .
C2 O1 Fe2 129.1(4) . .
C2 O1 Dy1 126.3(4) . .
Fe2 O1 Dy1 104.57(12) . .
C4 O2 Fe1 121.6(3) . .
C4 O2 Dy1 126.2(3) . .
Fe1 O2 Dy1 105.66(12) . .
C6 O3 Dy1 114.8(3) . .
C6 O3 H3C 104.3 . .
Dy1 O3 H3C 117.6 . .
C8 O4 Fe2 121.5(4) . .
C8 O4 Dy1 126.0(4) . .
Fe2 O4 Dy1 105.3(2) . .
C10 O5 Dy1 115.7(4) . .
C10 O5 H5C 111.1 . .
Dy1 O5 H5C 109.1 . .
C12 O6 Fe1 129.7(5) . .
C12 O6 Dy1 125.9(4) . .
Fe1 O6 Dy1 104.4(2) . .
C13 O7 Fe1 135.9(6) . .
C18 O9 Fe1 130.6(5) . .
C18 O10 Fe2 131.5(5) 2_566 .
C23 O11 Fe2 135.8(6) . .
C29' O13 C29 12.0(8) . .
C29' O13 H13D 103.9 . .
C29 O13 H13D 102.4 . .
C5 N1 C1 111.4(6) . .
C5 N1 C3 110.8(6) . .
C1 N1 C3 110.6(6) . .
C5 N1 Dy1 111.3(4) . .
C1 N1 Dy1 105.5(4) . .
C3 N1 Dy1 107.0(4) . .
C7 N2 C9 110.0(6) . .
C7 N2 C11 111.7(6) . .
C9 N2 C11 112.4(6) . .
C7 N2 Dy1 107.1(4) . .
C9 N2 Dy1 111.2(4) . .
C11 N2 Dy1 104.2(4) . .
N4 N3 Fe1 118.7(5) . 2_566
N4 N3 Fe2 118.3(5) . .
Fe1 N3 Fe2 98.5(2) 2_566 .
N5 N4 N3 179.2(8) . .
N7 N6 Fe2 128.3(6) . .
N7 N6 Fe1 125.3(6) . 2_566
Fe2 N6 Fe1 101.6(3) . 2_566
N8 N7 N6 178.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.277(3) .
Dy1 O4 2.290(5) .
Dy1 O1 2.312(3) .
Dy1 O6 2.326(5) .
Dy1 O5 2.392(5) .
Dy1 O3 2.422(3) .
Dy1 N1 2.604(6) .
Dy1 N2 2.611(6) .
Dy1 Fe2 3.3818(12) .
Dy1 Fe1 3.3876(11) .
Fe1 O6 1.951(5) .
Fe1 O2 1.968(3) .
Fe1 O7 1.970(6) .
Fe1 O9 2.061(5) .
Fe1 N6 2.097(6) 2_566
Fe1 N3 2.140(6) 2_566
Fe2 O1 1.954(3) .
Fe2 O4 1.955(5) .
Fe2 O11 1.992(5) .
Fe2 O10 2.058(5) .
Fe2 N6 2.087(6) .
Fe2 N3 2.142(6) .
C1 N1 1.483(9) .
C1 C2 1.522(11) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.423(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.484(9) .
C3 C4 1.512(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.437(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.467(10) .
C5 C6 1.518(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.432(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.476(10) .
C7 C8 1.513(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.420(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.481(10) .
C9 C10 1.539(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.431(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.488(10) .
C11 C12 1.541(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.399(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O8 1.265(11) .
C13 O7 1.281(10) .
C13 C14 1.541(12) .
C14 C17 1.511(15) .
C14 C15 1.554(16) .
C14 C16 1.571(18) .
C14 C16' 1.571(18) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O10 1.260(9) 2_566
C18 O9 1.268(9) .
C18 C19 1.532(10) .
C19 C22 1.490(13) .
C19 C20 1.515(13) .
C19 C21 1.552(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O12 1.258(11) .
C23 O11 1.275(10) .
C23 C24 1.532(13) .
C24 C25 1.560(10) .
C24 C27 1.560(10) .
C24 C26' 1.560(10) .
C24 C25' 1.560(10) .
C24 C26 1.560(10) .
C24 C27' 1.560(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26' H26D 0.9800 .
C26' H26E 0.9800 .
C26' H26F 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28 C29 1.474(13) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28' C29' 1.473(14) .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29 O13 1.522(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29' O13 1.521(6) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
O3 H3C 0.8601 .
O5 H5C 0.8599 .
O10 C18 1.260(9) 2_566
O13 H13D 0.8000 .
N3 N4 1.217(9) .
N3 Fe1 2.140(6) 2_566
N4 N5 1.149(9) .
N6 N7 1.235(10) .
N6 Fe1 2.097(6) 2_566
N7 N8 1.105(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5C O12 0.86 1.72 2.575(8) 171.0 .
O3 H3C O8 0.86 1.74 2.599(7) 178.1 .
O13 H13D O12 0.80 1.90 2.675(12) 164.7 1_556
