#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:13:39 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345068.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_4345068
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            'C56 H110 Cl4 Dy2 Fe4 N16 O24'
_chemical_formula_weight         2081.80
_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                117.466(3)
_cell_angle_beta                 101.585(4)
_cell_angle_gamma                96.297(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2651(17)
_cell_length_b                   14.122(2)
_cell_length_c                   14.379(2)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.35
_cell_volume                     2105.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0790
_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            22355
_diffrn_reflns_theta_full        24.67
_diffrn_reflns_theta_max         24.67
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+2.2103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5918
_reflns_number_total             7099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02100_si_006.cif
_cod_data_source_block           sb438rn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345065--4345072.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345068
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 0.98512(2) 0.25503(2) 0.19411(2) 0.00998(9) Uani 1 1 d . . .
Fe1 Fe 0.80268(7) 0.11819(6) -0.06109(6) 0.01159(19) Uani 1 1 d . . .
Fe2 Fe 1.18364(7) 0.12321(6) 0.24346(6) 0.01096(19) Uani 1 1 d . . .
C1 C 0.9217(5) 0.2360(5) 0.3985(4) 0.0152(13) Uani 1 1 d . . .
H1A H 0.8753 0.2143 0.4375 0.018 Uiso 1 1 calc R . .
H1B H 0.9597 0.3148 0.4460 0.018 Uiso 1 1 calc R . .
C2 C 1.0122(5) 0.1687(5) 0.3760(5) 0.0149(13) Uani 1 1 d . . .
H2A H 1.0746 0.1964 0.4441 0.018 Uiso 1 1 calc R . .
H2B H 0.9776 0.0909 0.3498 0.018 Uiso 1 1 calc R . .
C3 C 0.7808(5) 0.1017(5) 0.2242(5) 0.0167(14) Uani 1 1 d . . .
H3A H 0.7149 0.0891 0.2504 0.020 Uiso 1 1 calc R . .
H3B H 0.8306 0.0525 0.2286 0.020 Uiso 1 1 calc R . .
C4 C 0.7380(5) 0.0754(5) 0.1062(5) 0.0156(13) Uani 1 1 d . . .
H4A H 0.7109 -0.0050 0.0576 0.019 Uiso 1 1 calc R . .
H4B H 0.6730 0.1094 0.0979 0.019 Uiso 1 1 calc R . .
C5 C 0.7685(5) 0.2940(4) 0.3153(5) 0.0159(14) Uani 1 1 d . . .
H5A H 0.7451 0.3058 0.3812 0.019 Uiso 1 1 calc R . .
H5B H 0.6987 0.2605 0.2524 0.019 Uiso 1 1 calc R . .
C6 C 1.0396(5) 0.4337(4) 0.1108(5) 0.0158(13) Uani 1 1 d . . .
H6A H 1.0853 0.4797 0.0906 0.019 Uiso 1 1 calc R . .
H6B H 0.9966 0.4797 0.1586 0.019 Uiso 1 1 calc R . .
C7 C 0.9551(5) 0.3372(4) 0.0072(5) 0.0154(13) Uani 1 1 d . . .
H7A H 0.8891 0.3622 -0.0185 0.018 Uiso 1 1 calc R . .
H7B H 0.9931 0.3071 -0.0516 0.018 Uiso 1 1 calc R . .
C8 C 1.1908(5) 0.3348(5) 0.1061(5) 0.0149(13) Uani 1 1 d . . .
H8A H 1.2542 0.3881 0.1107 0.018 Uiso 1 1 calc R . .
H8B H 1.1456 0.2888 0.0284 0.018 Uiso 1 1 calc R . .
C9 C 1.2395(5) 0.2627(5) 0.1478(5) 0.0144(13) Uani 1 1 d . . .
H9A H 1.2735 0.2110 0.0942 0.017 Uiso 1 1 calc R . .
H9B H 1.3005 0.3089 0.2176 0.017 Uiso 1 1 calc R . .
C10 C 1.1878(5) 0.4864(5) 0.2783(5) 0.0157(13) Uani 1 1 d . . .
H10A H 1.2066 0.5529 0.2722 0.019 Uiso 1 1 calc R . .
H10B H 1.2604 0.4676 0.3005 0.019 Uiso 1 1 calc R . .
C11 C 1.1254(5) 0.5099(4) 0.3648(5) 0.0149(13) Uani 1 1 d . . .
H11A H 1.1763 0.5674 0.4371 0.018 Uiso 1 1 calc R . .
H11B H 1.0573 0.5370 0.3475 0.018 Uiso 1 1 calc R . .
C12 C 0.6311(5) 0.2598(5) -0.0044(5) 0.0177(14) Uani 1 1 d . A .
C13 C 0.5159(5) 0.2697(5) -0.0585(5) 0.0263(16) Uani 1 1 d D . .
C14 C 0.4773(6) 0.3647(7) 0.0169(6) 0.053(2) Uani 1 1 d . A .
H14A H 0.5290 0.4331 0.0360 0.080 Uiso 1 1 calc RD . .
H14B H 0.4779 0.3611 0.0834 0.080 Uiso 1 1 calc R . .
H14C H 0.3995 0.3627 -0.0190 0.080 Uiso 1 1 calc R . .
C15 C 0.5061(15) 0.2454(17) -0.1753(9) 0.050(4) Uani 0.544(17) 1 d PDU A 1
H15A H 0.4261 0.2351 -0.2130 0.076 Uiso 0.544(17) 1 calc PR A 1
H15B H 0.5323 0.1786 -0.2142 0.076 Uiso 0.544(17) 1 calc PR A 1
H15C H 0.5535 0.3071 -0.1736 0.076 Uiso 0.544(17) 1 calc PR A 1
C15' C 0.5497(17) 0.3161(18) -0.1285(17) 0.051(4) Uani 0.456(17) 1 d PDU A 2
H15D H 0.5708 0.2595 -0.1893 0.077 Uiso 0.456(17) 1 calc PR A 2
H15F H 0.6151 0.3793 -0.0837 0.077 Uiso 0.456(17) 1 calc PRD A 2
H15G H 0.4850 0.3392 -0.1576 0.077 Uiso 0.456(17) 1 calc PR A 2
C16 C 0.4264(8) 0.1704(8) -0.0757(10) 0.064(3) Uani 0.794(4) 1 d PDU A 1
H16A H 0.4382 0.1016 -0.1309 0.097 Uiso 0.794(4) 1 calc PR A 1
H16B H 0.3488 0.1775 -0.1004 0.097 Uiso 0.794(4) 1 calc PR A 1
H16C H 0.4364 0.1701 -0.0065 0.097 Uiso 0.794(4) 1 calc PR A 1
C16' C 0.440(3) 0.162(2) -0.164(2) 0.052(5) Uani 0.206(4) 1 d PDU A 2
H16D H 0.4455 0.0990 -0.1538 0.079 Uiso 0.206(4) 1 calc PR A 2
H16E H 0.4670 0.1531 -0.2269 0.079 Uiso 0.206(4) 1 calc PR A 2
H16F H 0.3602 0.1684 -0.1776 0.079 Uiso 0.206(4) 1 calc PR A 2
C17 C 1.3365(5) 0.3255(5) 0.4532(5) 0.0154(13) Uani 1 1 d . . .
C18 C 1.4456(5) 0.3422(5) 0.5396(5) 0.0205(15) Uani 1 1 d . . .
C19 C 1.4651(5) 0.4497(5) 0.6469(5) 0.0273(16) Uani 1 1 d . . .
H19A H 1.5285 0.4535 0.7032 0.041 Uiso 1 1 calc R . .
H19B H 1.3954 0.4521 0.6706 0.041 Uiso 1 1 calc R . .
H19C H 1.4838 0.5120 0.6354 0.041 Uiso 1 1 calc R . .
C20 C 1.5489(5) 0.3412(6) 0.4953(5) 0.0341(18) Uani 1 1 d . . .
H20A H 1.5661 0.4076 0.4898 0.051 Uiso 1 1 calc R . .
H20B H 1.5316 0.2763 0.4228 0.051 Uiso 1 1 calc R . .
H20C H 1.6151 0.3393 0.5449 0.051 Uiso 1 1 calc R . .
C21 C 1.4278(6) 0.2449(6) 0.5600(6) 0.0385(19) Uani 1 1 d . . .
H21A H 1.4183 0.1765 0.4921 0.058 Uiso 1 1 calc R . .
H21B H 1.3592 0.2426 0.5847 0.058 Uiso 1 1 calc R . .
H21C H 1.4945 0.2536 0.6163 0.058 Uiso 1 1 calc R . .
C22 C 1.1973(5) -0.0637(5) 0.2922(5) 0.0142(13) Uani 1 1 d . . .
C23 C 1.1990(6) -0.1040(5) 0.3748(5) 0.0243(16) Uani 1 1 d . . .
C24 C 1.1584(8) -0.2277(5) 0.3162(6) 0.051(2) Uani 1 1 d . . .
H24A H 1.0781 -0.2493 0.2733 0.076 Uiso 1 1 calc R . .
H24B H 1.1657 -0.2526 0.3700 0.076 Uiso 1 1 calc R . .
H24C H 1.2052 -0.2612 0.2674 0.076 Uiso 1 1 calc R . .
C25 C 1.1250(9) -0.0495(7) 0.4471(7) 0.074(3) Uani 1 1 d . . .
H25A H 1.0443 -0.0793 0.4045 0.111 Uiso 1 1 calc R . .
H25B H 1.1448 0.0298 0.4751 0.111 Uiso 1 1 calc R . .
H25C H 1.1381 -0.0638 0.5085 0.111 Uiso 1 1 calc R . .
C27 C 1.3227(7) -0.0707(8) 0.4424(7) 0.076(3) Uani 1 1 d . . .
H27A H 1.3285 -0.0937 0.4977 0.114 Uiso 1 1 calc R . .
H27B H 1.3498 0.0091 0.4787 0.114 Uiso 1 1 calc R . .
H27C H 1.3697 -0.1061 0.3947 0.114 Uiso 1 1 calc R . .
C28 C 0.8258(5) 0.4032(5) 0.3316(5) 0.0163(14) Uani 1 1 d . . .
H28A H 0.7701 0.4500 0.3382 0.020 Uiso 1 1 calc R . .
H28B H 0.8898 0.4413 0.3999 0.020 Uiso 1 1 calc R . .
C29 C 0.2358(6) 0.4007(5) 0.7927(5) 0.0341(18) Uani 1 1 d D . .
H29A H 0.2661 0.4774 0.8121 0.041 Uiso 1 1 calc R A 1
H29B H 0.3011 0.3651 0.7910 0.041 Uiso 1 1 calc R A 1
N1 N 0.8463(4) 0.2184(4) 0.2952(4) 0.0124(11) Uani 1 1 d . . .
N2 N 1.1170(4) 0.3946(4) 0.1709(4) 0.0126(11) Uani 1 1 d . . .
N3 N 0.9270(4) 0.0247(4) -0.1063(4) 0.0121(11) Uani 1 1 d . . .
N4 N 1.0120(5) 0.0657(4) -0.1194(4) 0.0217(12) Uani 1 1 d . . .
N5 N 1.0909(5) 0.1054(4) -0.1323(5) 0.0352(15) Uani 1 1 d . . .
N6 N 0.7027(4) -0.0449(4) -0.1583(4) 0.0135(11) Uani 1 1 d . . .
N7 N 0.6004(5) -0.0738(5) -0.1899(6) 0.0540(15) Uani 1 1 d . . .
N8 N 0.5037(5) -0.1024(5) -0.2168(6) 0.0540(15) Uani 1 1 d . . .
O1 O 1.0565(3) 0.1768(3) 0.2960(3) 0.0126(9) Uani 1 1 d . . .
O2 O 0.8283(3) 0.1163(3) 0.0763(3) 0.0135(9) Uani 1 1 d . . .
O3 O 0.8684(3) 0.3857(3) 0.2403(3) 0.0154(9) Uani 1 1 d . . .
H3D H 0.8143 0.3626 0.1811 0.023 Uiso 1 1 d R . .
O4 O 0.9172(3) 0.2552(3) 0.0319(3) 0.0130(9) Uani 1 1 d . . .
O5 O 1.1515(3) 0.2033(3) 0.1643(3) 0.0129(9) Uani 1 1 d . . .
O6 O 1.0908(3) 0.4107(3) 0.3677(3) 0.0139(9) Uani 1 1 d . . .
H6D H 1.1499 0.3923 0.3923 0.021 Uiso 1 1 d R . .
O7 O 0.6607(3) 0.1713(3) -0.0573(3) 0.0176(9) Uani 1 1 d . . .
O8 O 0.6875(4) 0.3371(3) 0.0874(3) 0.0260(11) Uani 1 1 d . . .
O9 O 1.3152(3) 0.2370(3) 0.3614(3) 0.0168(9) Uani 1 1 d . . .
O10 O 1.2775(4) 0.3952(3) 0.4750(3) 0.0248(11) Uani 1 1 d . . .
O11 O 1.1941(3) 0.0350(3) 0.3236(3) 0.0137(9) Uani 1 1 d . . .
O12 O 1.2016(3) -0.1317(3) 0.1977(3) 0.0156(9) Uani 1 1 d . . .
Cl2 Cl 0.17944(17) 0.40271(18) 0.89446(16) 0.0471(5) Uani 1 1 d . A .
Cl1 Cl 0.1414(2) 0.3340(2) 0.66319(18) 0.0421(8) Uani 0.794(4) 1 d PDU A 1
Cl1' Cl 0.1950(11) 0.2652(8) 0.6830(8) 0.069(3) Uani 0.206(4) 1 d PDU A 2
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'
Cl Cl 0.1484 0.1585 '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 O5 111.39(13) . .
O2 Dy1 O1 97.89(13) . .
O5 Dy1 O1 67.41(13) . .
O2 Dy1 O4 66.80(13) . .
O5 Dy1 O4 97.25(13) . .
O1 Dy1 O4 153.62(13) . .
O2 Dy1 O3 90.98(13) . .
O5 Dy1 O3 152.87(13) . .
O1 Dy1 O3 126.36(13) . .
O4 Dy1 O3 77.05(13) . .
O2 Dy1 O6 153.64(13) . .
O5 Dy1 O6 90.58(13) . .
O1 Dy1 O6 76.66(13) . .
O4 Dy1 O6 126.59(13) . .
O3 Dy1 O6 72.91(13) . .
O2 Dy1 N2 132.26(14) . .
O5 Dy1 N2 67.87(13) . .
O1 Dy1 N2 121.86(14) . .
O4 Dy1 N2 66.08(14) . .
O3 Dy1 N2 85.85(13) . .
O6 Dy1 N2 68.62(13) . .
O2 Dy1 N1 67.83(14) . .
O5 Dy1 N1 133.24(14) . .
O1 Dy1 N1 66.55(13) . .
O4 Dy1 N1 121.33(14) . .
O3 Dy1 N1 68.55(13) . .
O6 Dy1 N1 86.63(13) . .
N2 Dy1 N1 148.94(14) . .
O2 Dy1 Fe2 103.64(9) . .
O5 Dy1 Fe2 34.06(9) . .
O1 Dy1 Fe2 33.76(9) . .
O4 Dy1 Fe2 126.05(9) . .
O3 Dy1 Fe2 156.04(9) . .
O6 Dy1 Fe2 86.23(9) . .
N2 Dy1 Fe2 97.61(10) . .
N1 Dy1 Fe2 99.22(10) . .
O2 Dy1 Fe1 33.75(9) . .
O5 Dy1 Fe1 102.16(9) . .
O1 Dy1 Fe1 125.67(9) . .
O4 Dy1 Fe1 33.73(9) . .
O3 Dy1 Fe1 87.82(9) . .
O6 Dy1 Fe1 157.16(9) . .
N2 Dy1 Fe1 98.51(10) . .
N1 Dy1 Fe1 97.81(10) . .
Fe2 Dy1 Fe1 114.86(2) . .
O4 Fe1 O2 81.19(15) . .
O4 Fe1 O7 100.94(16) . .
O2 Fe1 O7 97.24(16) . .
O4 Fe1 O12 92.10(16) . 2_755
O2 Fe1 O12 172.25(16) . 2_755
O7 Fe1 O12 87.80(16) . 2_755
O4 Fe1 N6 169.51(17) . .
O2 Fe1 N6 94.90(17) . .
O7 Fe1 N6 89.18(17) . .
O12 Fe1 N6 91.05(17) 2_755 .
O4 Fe1 N3 93.26(17) . .
O2 Fe1 N3 91.22(16) . .
O7 Fe1 N3 164.40(17) . .
O12 Fe1 N3 85.27(16) 2_755 .
N6 Fe1 N3 77.02(17) . .
O4 Fe1 Dy1 41.48(11) . .
O2 Fe1 Dy1 40.58(11) . .
O7 Fe1 Dy1 108.57(11) . .
O12 Fe1 Dy1 132.07(11) 2_755 .
N6 Fe1 Dy1 132.38(13) . .
N3 Fe1 Dy1 86.35(12) . .
O1 Fe2 O5 81.77(15) . .
O1 Fe2 O9 101.20(16) . .
O5 Fe2 O9 96.23(16) . .
O1 Fe2 O11 91.80(15) . .
O5 Fe2 O11 172.30(16) . .
O9 Fe2 O11 89.15(16) . .
O1 Fe2 N6 169.10(17) . 2_755
O5 Fe2 N6 94.83(16) . 2_755
O9 Fe2 N6 89.44(17) . 2_755
O11 Fe2 N6 90.72(16) . 2_755
O1 Fe2 N3 92.68(17) . 2_755
O5 Fe2 N3 90.49(16) . 2_755
O9 Fe2 N3 165.30(17) . 2_755
O11 Fe2 N3 85.56(16) . 2_755
N6 Fe2 N3 76.94(18) 2_755 2_755
O1 Fe2 Dy1 41.26(11) . .
O5 Fe2 Dy1 41.05(11) . .
O9 Fe2 Dy1 106.70(11) . .
O11 Fe2 Dy1 131.92(11) . .
N6 Fe2 Dy1 133.21(13) 2_755 .
N3 Fe2 Dy1 86.93(12) 2_755 .
N1 C1 C2 110.5(4) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
O1 C2 C1 109.4(4) . .
O1 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
O1 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
N1 C3 C4 110.5(5) . .
N1 C3 H3A 109.6 . .
C4 C3 H3A 109.6 . .
N1 C3 H3B 109.6 . .
C4 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
O2 C4 C3 109.5(5) . .
O2 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
O2 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
N1 C5 C28 111.1(5) . .
N1 C5 H5A 109.4 . .
C28 C5 H5A 109.4 . .
N1 C5 H5B 109.4 . .
C28 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N2 C6 C7 111.0(4) . .
N2 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
N2 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
O4 C7 C6 108.6(4) . .
O4 C7 H7A 110.0 . .
C6 C7 H7A 110.0 . .
O4 C7 H7B 110.0 . .
C6 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
N2 C8 C9 110.7(4) . .
N2 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
O5 C9 C8 109.9(4) . .
O5 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
O5 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N2 C10 C11 111.0(5) . .
N2 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N2 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
O6 C11 C10 109.2(4) . .
O6 C11 H11A 109.8 . .
C10 C11 H11A 109.8 . .
O6 C11 H11B 109.8 . .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
O8 C12 O7 125.3(6) . .
O8 C12 C13 118.5(5) . .
O7 C12 C13 116.2(5) . .
C14 C13 C12 112.7(6) . .
C14 C13 C15 120.4(9) . .
C12 C13 C15 111.9(8) . .
C14 C13 C15' 98.3(9) . .
C12 C13 C15' 101.5(9) . .
C15 C13 C15' 35.2(8) . .
C14 C13 C16' 127.6(15) . .
C12 C13 C16' 115.8(15) . .
C15 C13 C16' 55.4(18) . .
C15' C13 C16' 90.5(19) . .
C14 C13 C16 101.7(7) . .
C12 C13 C16 104.9(6) . .
C15 C13 C16 102.9(10) . .
C15' C13 C16 137.3(11) . .
C16' C13 C16 47.7(17) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
C13 C15' H15D 109.5 . .
C13 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
C13 C15' H15G 109.5 . .
H15D C15' H15G 109.5 . .
H15F C15' H15G 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C16' H16D 109.5 . .
C13 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C13 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
O10 C17 O9 125.3(6) . .
O10 C17 C18 120.4(5) . .
O9 C17 C18 114.2(5) . .
C20 C18 C21 108.9(6) . .
C20 C18 C19 110.4(5) . .
C21 C18 C19 109.5(5) . .
C20 C18 C17 109.9(5) . .
C21 C18 C17 106.9(5) . .
C19 C18 C17 111.1(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O11 C22 O12 124.7(5) . .
O11 C22 C23 117.8(5) . .
O12 C22 C23 117.5(5) . .
C25 C23 C24 110.8(6) . .
C25 C23 C27 110.3(7) . .
C24 C23 C27 109.3(6) . .
C25 C23 C22 109.7(5) . .
C24 C23 C22 110.5(5) . .
C27 C23 C22 106.1(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O3 C28 C5 109.7(4) . .
O3 C28 H28A 109.7 . .
C5 C28 H28A 109.7 . .
O3 C28 H28B 109.7 . .
C5 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
Cl1 C29 Cl2 115.3(4) . .
Cl1 C29 Cl1' 45.0(5) . .
Cl2 C29 Cl1' 107.6(6) . .
Cl1 C29 H29A 108.4 . .
Cl2 C29 H29A 108.4 . .
Cl1' C29 H29A 142.6 . .
Cl1 C29 H29B 108.4 . .
Cl2 C29 H29B 108.4 . .
Cl1' C29 H29B 69.7 . .
H29A C29 H29B 107.5 . .
C1 N1 C5 111.6(4) . .
C1 N1 C3 111.5(4) . .
C5 N1 C3 111.0(4) . .
C1 N1 Dy1 104.8(3) . .
C5 N1 Dy1 110.8(3) . .
C3 N1 Dy1 106.9(3) . .
C8 N2 C6 111.0(4) . .
C8 N2 C10 110.2(4) . .
C6 N2 C10 111.3(4) . .
C8 N2 Dy1 107.4(3) . .
C6 N2 Dy1 105.7(3) . .
C10 N2 Dy1 111.1(3) . .
N4 N3 Fe1 118.6(4) . .
N4 N3 Fe2 117.6(4) . 2_755
Fe1 N3 Fe2 99.11(19) . 2_755
N5 N4 N3 178.8(6) . .
N7 N6 Fe2 125.8(4) . 2_755
N7 N6 Fe1 127.2(4) . .
Fe2 N6 Fe1 100.7(2) 2_755 .
N8 N7 N6 177.3(10) . .
C2 O1 Fe2 129.2(3) . .
C2 O1 Dy1 125.8(3) . .
Fe2 O1 Dy1 104.98(16) . .
C4 O2 Fe1 122.2(3) . .
C4 O2 Dy1 125.8(3) . .
Fe1 O2 Dy1 105.66(16) . .
C28 O3 Dy1 115.4(3) . .
C28 O3 H3D 112.5 . .
Dy1 O3 H3D 105.0 . .
C7 O4 Fe1 128.7(3) . .
C7 O4 Dy1 126.5(3) . .
Fe1 O4 Dy1 104.79(16) . .
C9 O5 Fe2 122.4(3) . .
C9 O5 Dy1 124.9(3) . .
Fe2 O5 Dy1 104.89(16) . .
C11 O6 Dy1 114.8(3) . .
C11 O6 H6D 110.2 . .
Dy1 O6 H6D 106.9 . .
C12 O7 Fe1 138.0(4) . .
C17 O9 Fe2 139.8(4) . .
C22 O11 Fe2 132.1(4) . .
C22 O12 Fe1 131.8(4) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.283(4) .
Dy1 O5 2.296(4) .
Dy1 O1 2.307(4) .
Dy1 O4 2.315(4) .
Dy1 O3 2.393(4) .
Dy1 O6 2.399(4) .
Dy1 N2 2.595(5) .
Dy1 N1 2.603(5) .
Dy1 Fe2 3.3788(9) .
Dy1 Fe1 3.3793(9) .
Fe1 O4 1.941(4) .
Fe1 O2 1.950(4) .
Fe1 O7 1.971(4) .
Fe1 O12 2.051(4) 2_755
Fe1 N6 2.118(5) .
Fe1 N3 2.131(5) .
Fe2 O1 1.944(4) .
Fe2 O5 1.958(4) .
Fe2 O9 1.970(4) .
Fe2 O11 2.048(4) .
Fe2 N6 2.108(5) 2_755
Fe2 N3 2.144(5) 2_755
C1 N1 1.477(7) .
C1 C2 1.527(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.412(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.493(7) .
C3 C4 1.519(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.423(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.479(7) .
C5 C28 1.513(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N2 1.478(7) .
C6 C7 1.532(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O4 1.419(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N2 1.477(7) .
C8 C9 1.519(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O5 1.419(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.479(7) .
C10 C11 1.516(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O6 1.442(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O8 1.246(7) .
C12 O7 1.267(7) .
C12 C13 1.524(8) .
C13 C14 1.484(9) .
C13 C15 1.526(10) .
C13 C15' 1.526(10) .
C13 C16' 1.571(11) .
C13 C16 1.571(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15' H15D 0.9800 .
C15' H15F 0.9800 .
C15' H15G 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 O10 1.246(7) .
C17 O9 1.281(7) .
C17 C18 1.545(8) .
C18 C20 1.526(8) .
C18 C21 1.533(9) .
C18 C19 1.535(8) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
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 O11 1.259(6) .
C22 O12 1.267(6) .
C22 C23 1.535(8) .
C23 C25 1.513(9) .
C23 C24 1.514(9) .
C23 C27 1.515(10) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 O3 1.436(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 Cl1 1.724(7) .
C29 Cl2 1.730(7) .
C29 Cl1' 1.757(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N3 N4 1.227(7) .
N3 Fe2 2.144(5) 2_755
N4 N5 1.155(7) .
N6 N7 1.198(7) .
N6 Fe2 2.108(5) 2_755
N7 N8 1.134(8) .
O3 H3D 0.8609 .
O6 H6D 0.8609 .
O12 Fe1 2.051(4) 2_755
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
O3 H3D O8 0.86 1.72 2.558(6) 164.4
O6 H6D O10 0.86 1.75 2.583(5) 162.7
