#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:46:48 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345362.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_4345362
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 Er2 Fe4 N16 O24'
_chemical_formula_weight         2091.32
_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                117.314(8)
_cell_angle_beta                 101.602(9)
_cell_angle_gamma                96.385(9)
_cell_formula_units_Z            1
_cell_length_a                   12.343(7)
_cell_length_b                   14.249(8)
_cell_length_c                   14.469(8)
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.34
_cell_volume                     2153(2)
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1323
_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            21177
_diffrn_reflns_theta_full        24.32
_diffrn_reflns_theta_max         24.32
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.084
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0548
_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)+(0.0041P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                5757
_reflns_number_total             7001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02100_si_007.cif
_cod_data_source_block           sb447rsn
_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               4345362
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
Er1 Er 1.01478(3) 0.24400(2) 0.30499(2) 0.01577(14) Uani 1 1 d . . .
Fe1 Fe 0.81775(9) 0.37695(8) 0.25734(8) 0.0165(3) Uani 1 1 d . . .
Fe2 Fe 1.19566(9) 0.38225(8) 0.56042(8) 0.0175(3) Uani 1 1 d . . .
C1 C 0.8100(6) 0.1647(6) 0.3928(6) 0.0209(17) Uani 1 1 d . . .
H1A H 0.8547 0.2091 0.4701 0.025 Uiso 1 1 calc R . .
H1B H 0.7461 0.1120 0.3874 0.025 Uiso 1 1 calc R . .
C2 C 0.7626(6) 0.2386(6) 0.3529(6) 0.0226(17) Uani 1 1 d . . .
H2A H 0.7008 0.1944 0.2841 0.027 Uiso 1 1 calc R . .
H2B H 0.7306 0.2906 0.4073 0.027 Uiso 1 1 calc R . .
C3 C 0.9616(6) 0.0655(6) 0.3881(6) 0.0201(17) Uani 1 1 d . . .
H3A H 1.0038 0.0199 0.3402 0.024 Uiso 1 1 calc R . .
H3B H 0.9165 0.0200 0.4086 0.024 Uiso 1 1 calc R . .
C4 C 1.0459(6) 0.1609(6) 0.4903(6) 0.0231(17) Uani 1 1 d . . .
H4A H 1.0093 0.1892 0.5495 0.028 Uiso 1 1 calc R . .
H4B H 1.1126 0.1364 0.5142 0.028 Uiso 1 1 calc R . .
C5 C 0.8118(6) 0.0132(6) 0.2206(6) 0.0218(17) Uani 1 1 d . . .
H5A H 0.7393 0.0314 0.1989 0.026 Uiso 1 1 calc R . .
H5B H 0.7937 -0.0529 0.2266 0.026 Uiso 1 1 calc R . .
C6 C 0.8739(6) -0.0093(6) 0.1339(6) 0.0224(17) Uani 1 1 d . . .
H6A H 0.9414 -0.0368 0.1502 0.027 Uiso 1 1 calc R . .
H6B H 0.8229 -0.0652 0.0619 0.027 Uiso 1 1 calc R . .
C7 C 1.0778(6) 0.2619(6) 0.0999(6) 0.0202(16) Uani 1 1 d . . .
H7A H 1.0402 0.1837 0.0538 0.024 Uiso 1 1 calc R . .
H7B H 1.1242 0.2827 0.0609 0.024 Uiso 1 1 calc R . .
C8 C 0.9868(6) 0.3294(6) 0.1216(6) 0.0221(17) Uani 1 1 d . . .
H8A H 1.0208 0.4062 0.1460 0.027 Uiso 1 1 calc R . .
H8B H 0.9240 0.3009 0.0542 0.027 Uiso 1 1 calc R . .
C9 C 1.2180(6) 0.3964(6) 0.2741(5) 0.0207(17) Uani 1 1 d . . .
H9A H 1.1693 0.4451 0.2680 0.025 Uiso 1 1 calc R . .
H9B H 1.2842 0.4078 0.2484 0.025 Uiso 1 1 calc R . .
C10 C 1.2596(6) 0.4250(6) 0.3933(6) 0.0227(17) Uani 1 1 d . . .
H10A H 1.3247 0.3926 0.4038 0.027 Uiso 1 1 calc R . .
H10B H 1.2851 0.5048 0.4406 0.027 Uiso 1 1 calc R . .
C11 C 1.2310(6) 0.2059(6) 0.1857(6) 0.0216(17) Uani 1 1 d U . .
H11A H 1.2996 0.2390 0.2489 0.026 Uiso 1 1 calc R . .
H11B H 1.2556 0.1945 0.1210 0.026 Uiso 1 1 calc R . .
C12 C 1.1735(7) 0.0972(6) 0.1688(6) 0.0231(17) Uani 1 1 d . . .
H12A H 1.1101 0.0596 0.1008 0.028 Uiso 1 1 calc R . .
H12B H 1.2287 0.0507 0.1625 0.028 Uiso 1 1 calc R . .
C13 C 0.8048(6) 0.5634(6) 0.2075(5) 0.0197(17) Uani 1 1 d . . .
C14 C 0.8018(7) 0.6043(6) 0.1262(6) 0.0291(19) Uani 1 1 d . . .
C15 C 0.8412(10) 0.7269(7) 0.1837(7) 0.052(3) Uani 1 1 d . . .
H15A H 0.7888 0.7599 0.2250 0.079 Uiso 1 1 calc R . .
H15B H 0.8424 0.7505 0.1300 0.079 Uiso 1 1 calc R . .
H15C H 0.9178 0.7497 0.2333 0.079 Uiso 1 1 calc R . .
C16 C 0.6768(10) 0.5737(10) 0.0587(10) 0.075(4) Uani 1 1 d . . .
H16A H 0.6332 0.6176 0.1047 0.113 Uiso 1 1 calc R . .
H16B H 0.6445 0.4966 0.0307 0.113 Uiso 1 1 calc R . .
H16C H 0.6732 0.5876 -0.0021 0.113 Uiso 1 1 calc R . .
C17 C 0.8761(12) 0.5507(9) 0.0539(10) 0.086(5) Uani 1 1 d . . .
H17A H 0.8686 0.5711 -0.0028 0.129 Uiso 1 1 calc R . .
H17B H 0.8518 0.4716 0.0203 0.129 Uiso 1 1 calc R . .
H17C H 0.9557 0.5751 0.0979 0.129 Uiso 1 1 calc R . .
C18 C 0.6644(7) 0.1753(6) 0.0465(6) 0.0243(18) Uani 1 1 d . . .
C19 C 0.5553(6) 0.1590(6) -0.0384(6) 0.0256(18) Uani 1 1 d . . .
C20 C 0.4519(7) 0.1594(8) 0.0064(7) 0.042(2) Uani 1 1 d . . .
H20A H 0.4367 0.0948 0.0142 0.063 Uiso 1 1 calc R . .
H20B H 0.3851 0.1587 -0.0440 0.063 Uiso 1 1 calc R . .
H20C H 0.4681 0.2248 0.0773 0.063 Uiso 1 1 calc R . .
C21 C 0.5718(8) 0.2542(7) -0.0611(7) 0.044(2) Uani 1 1 d . . .
H21A H 0.5774 0.3221 0.0047 0.066 Uiso 1 1 calc R . .
H21B H 0.5068 0.2427 -0.1198 0.066 Uiso 1 1 calc R . .
H21C H 0.6418 0.2585 -0.0826 0.066 Uiso 1 1 calc R . .
C22 C 0.5354(7) 0.0513(7) -0.1472(6) 0.034(2) Uani 1 1 d . . .
H22A H 0.6037 0.0504 -0.1720 0.051 Uiso 1 1 calc R . .
H22B H 0.4707 0.0469 -0.2021 0.051 Uiso 1 1 calc R . .
H22C H 0.5193 -0.0108 -0.1357 0.051 Uiso 1 1 calc R . .
C23 C 1.3673(6) 0.2403(6) 0.5035(6) 0.0209(17) Uani 1 1 d . A .
C24 C 1.4831(7) 0.2326(6) 0.5581(7) 0.033(2) Uani 1 1 d D . .
C25 C 1.5207(9) 0.1350(9) 0.4834(9) 0.065(3) Uani 1 1 d . A .
H25A H 1.5974 0.1362 0.5198 0.097 Uiso 1 1 calc R . .
H25B H 1.5213 0.1372 0.4168 0.097 Uiso 1 1 calc R . .
H25C H 1.4679 0.0684 0.4652 0.097 Uiso 1 1 calc R . .
C26 C 1.445(2) 0.182(2) 0.626(2) 0.054(5) Uani 0.384(13) 1 d PDU A 1
H26A H 1.3877 0.1137 0.5775 0.080 Uiso 0.384(13) 1 calc PR A 1
H26B H 1.4120 0.2330 0.6794 0.080 Uiso 0.384(13) 1 calc PR A 1
H26C H 1.5109 0.1682 0.6641 0.080 Uiso 0.384(13) 1 calc PR A 1
C27 C 1.5644(18) 0.3431(14) 0.6500(19) 0.057(4) Uani 0.384(13) 1 d PDU A 1
H27A H 1.6312 0.3293 0.6870 0.085 Uiso 0.384(13) 1 calc PR A 1
H27B H 1.5242 0.3829 0.7023 0.085 Uiso 0.384(13) 1 calc PR A 1
H27C H 1.5888 0.3866 0.6182 0.085 Uiso 0.384(13) 1 calc PR A 1
C26' C 1.4926(14) 0.2535(16) 0.6748(10) 0.056(4) Uani 0.616(13) 1 d PDU A 2
H26D H 1.4524 0.1882 0.6714 0.084 Uiso 0.616(13) 1 calc PR A 2
H26E H 1.4584 0.3142 0.7120 0.084 Uiso 0.616(13) 1 calc PR A 2
H26F H 1.5729 0.2714 0.7148 0.084 Uiso 0.616(13) 1 calc PR A 2
C27' C 1.5701(11) 0.3268(11) 0.5647(13) 0.047(4) Uani 0.616(13) 1 d PDU A 2
H27D H 1.6469 0.3311 0.6037 0.071 Uiso 0.616(13) 1 calc PR A 2
H27E H 1.5491 0.3960 0.6034 0.071 Uiso 0.616(13) 1 calc PR A 2
H27F H 1.5684 0.3120 0.4912 0.071 Uiso 0.616(13) 1 calc PR A 2
C28 C 0.7624(8) 0.0985(7) 0.7049(7) 0.045(2) Uani 1 1 d D . .
H28A H 0.7320 0.0226 0.6858 0.054 Uiso 1 1 calc R B 1
H28B H 0.6977 0.1340 0.7064 0.054 Uiso 1 1 calc R B 1
N1 N 0.8833(5) 0.1051(4) 0.3282(4) 0.0174(13) Uani 1 1 d . . .
N2 N 1.1524(5) 0.2815(5) 0.2045(5) 0.0197(14) Uani 1 1 d . . .
N3 N 0.9292(5) 0.5243(5) 0.3937(5) 0.0190(14) Uani 1 1 d . . .
N4 N 1.0137(6) 0.5664(5) 0.3808(5) 0.0269(16) Uani 1 1 d . . .
N5 N 1.0916(6) 0.6061(5) 0.3682(6) 0.0372(18) Uani 1 1 d . . .
N6 N 0.7040(5) 0.4546(5) 0.3431(5) 0.0185(13) Uani 1 1 d . . .
N7 N 0.6015(6) 0.4251(5) 0.3134(6) 0.0353(18) Uani 1 1 d U . .
N8 N 0.5046(7) 0.3966(7) 0.2868(8) 0.080(4) Uani 1 1 d . . .
O1 O 0.8512(4) 0.2959(4) 0.3361(4) 0.0186(11) Uani 1 1 d . . .
O2 O 1.0816(4) 0.2447(4) 0.4668(4) 0.0178(11) Uani 1 1 d . . .
O3 O 0.9091(4) 0.0906(4) 0.1327(4) 0.0217(12) Uani 1 1 d . . .
H3 H 0.8565 0.1002 0.0911 0.026 Uiso 1 1 d R . .
O4 O 0.9440(4) 0.3224(4) 0.2041(4) 0.0190(11) Uani 1 1 d . . .
O5 O 1.1675(4) 0.3833(4) 0.4218(4) 0.0200(11) Uani 1 1 d . . .
O6 O 1.1302(4) 0.1151(4) 0.2605(4) 0.0228(12) Uani 1 1 d . . .
H6 H 1.1876 0.1230 0.3240 0.027 Uiso 1 1 d R . .
O7 O 0.8066(4) 0.4651(4) 0.1764(4) 0.0207(11) Uani 1 1 d . . .
O8 O 0.7987(4) 0.6316(4) 0.3029(4) 0.0219(12) Uani 1 1 d . . .
O9 O 0.6861(4) 0.2631(4) 0.1390(4) 0.0238(12) Uani 1 1 d . . .
O10 O 0.7227(5) 0.1070(4) 0.0250(4) 0.0308(13) Uani 1 1 d . . .
O11 O 1.3390(4) 0.3312(4) 0.5569(4) 0.0251(12) Uani 1 1 d . . .
O12 O 1.3104(5) 0.1631(4) 0.4151(4) 0.0344(14) Uani 1 1 d . . .
Cl1 Cl 0.8199(2) 0.0969(2) 0.6039(2) 0.0543(7) Uani 1 1 d . C .
Cl2 Cl 0.8585(3) 0.1655(3) 0.8348(2) 0.0520(10) Uani 0.806(6) 1 d PDU C 1
Cl2' Cl 0.8054(13) 0.2319(7) 0.8132(9) 0.066(4) Uani 0.194(6) 1 d PDU C 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'
Er Er -0.2586 4.9576 '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
O5 Er1 O1 109.79(17) . .
O5 Er1 O4 96.83(17) . .
O1 Er1 O4 67.67(17) . .
O5 Er1 O2 67.18(17) . .
O1 Er1 O2 96.41(16) . .
O4 Er1 O2 152.98(17) . .
O5 Er1 O6 92.18(17) . .
O1 Er1 O6 152.87(18) . .
O4 Er1 O6 126.88(17) . .
O2 Er1 O6 77.14(16) . .
O5 Er1 O3 154.37(17) . .
O1 Er1 O3 90.89(17) . .
O4 Er1 O3 76.68(17) . .
O2 Er1 O3 127.03(17) . .
O6 Er1 O3 73.32(17) . .
O5 Er1 N1 132.50(17) . .
O1 Er1 N1 67.97(17) . .
O4 Er1 N1 122.01(17) . .
O2 Er1 N1 66.09(17) . .
O6 Er1 N1 85.54(18) . .
O3 Er1 N1 68.64(17) . .
O5 Er1 N2 68.14(18) . .
O1 Er1 N2 133.15(17) . .
O4 Er1 N2 66.29(17) . .
O2 Er1 N2 121.73(17) . .
O6 Er1 N2 69.19(18) . .
O3 Er1 N2 86.76(18) . .
N1 Er1 N2 149.13(18) . .
O5 Er1 Fe1 102.01(13) . .
O1 Er1 Fe1 34.28(12) . .
O4 Er1 Fe1 33.81(12) . .
O2 Er1 Fe1 125.32(12) . .
O6 Er1 Fe1 156.73(12) . .
O3 Er1 Fe1 86.42(12) . .
N1 Er1 Fe1 97.85(13) . .
N2 Er1 Fe1 98.93(13) . .
O5 Er1 Fe2 33.90(12) . .
O1 Er1 Fe2 101.07(12) . .
O4 Er1 Fe2 124.96(12) . .
O2 Er1 Fe2 33.86(12) . .
O6 Er1 Fe2 88.21(12) . .
O3 Er1 Fe2 157.96(12) . .
N1 Er1 Fe2 98.62(13) . .
N2 Er1 Fe2 98.02(14) . .
Fe1 Er1 Fe2 113.80(4) . .
O4 Fe1 O1 81.1(2) . .
O4 Fe1 O9 100.5(2) . .
O1 Fe1 O9 96.2(2) . .
O4 Fe1 O7 92.1(2) . .
O1 Fe1 O7 172.1(2) . .
O9 Fe1 O7 88.9(2) . .
O4 Fe1 N6 169.4(2) . .
O1 Fe1 N6 95.1(2) . .
O9 Fe1 N6 89.7(2) . .
O7 Fe1 N6 90.9(2) . .
O4 Fe1 N3 92.9(2) . .
O1 Fe1 N3 90.8(2) . .
O9 Fe1 N3 165.6(2) . .
O7 Fe1 N3 85.6(2) . .
N6 Fe1 N3 77.2(2) . .
O4 Fe1 Er1 41.09(14) . .
O1 Fe1 Er1 40.49(14) . .
O9 Fe1 Er1 106.13(15) . .
O7 Fe1 Er1 132.10(14) . .
N6 Fe1 Er1 133.11(16) . .
N3 Fe1 Er1 87.31(16) . .
O2 Fe2 O5 80.4(2) . .
O2 Fe2 O11 101.2(2) . .
O5 Fe2 O11 97.5(2) . .
O2 Fe2 O8 92.4(2) . 2_766
O5 Fe2 O8 171.8(2) . 2_766
O11 Fe2 O8 87.7(2) . 2_766
O2 Fe2 N6 169.7(2) . 2_766
O5 Fe2 N6 95.2(2) . 2_766
O11 Fe2 N6 88.6(2) . 2_766
O8 Fe2 N6 91.3(2) 2_766 2_766
O2 Fe2 N3 93.7(2) . 2_766
O5 Fe2 N3 91.0(2) . 2_766
O11 Fe2 N3 163.9(2) . 2_766
O8 Fe2 N3 85.4(2) 2_766 2_766
N6 Fe2 N3 77.0(2) 2_766 2_766
O2 Fe2 Er1 41.16(14) . .
O5 Fe2 Er1 39.93(15) . .
O11 Fe2 Er1 108.20(15) . .
O8 Fe2 Er1 132.25(15) 2_766 .
N6 Fe2 Er1 132.45(16) 2_766 .
N3 Fe2 Er1 87.12(16) 2_766 .
N1 C1 C2 111.3(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 109.3(6) . .
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 110.8(6) . .
N1 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
O2 C4 C3 109.1(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 110.7(6) . .
N1 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
O3 C6 C5 109.0(6) . .
O3 C6 H6A 109.9 . .
C5 C6 H6A 109.9 . .
O3 C6 H6B 109.9 . .
C5 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N2 C7 C8 109.8(5) . .
N2 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
N2 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
O4 C8 C7 108.5(6) . .
O4 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
O4 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N2 C9 C10 111.0(6) . .
N2 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N2 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
O5 C10 C9 108.9(6) . .
O5 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
O5 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
N2 C11 C12 111.2(6) . .
N2 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
N2 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
O6 C12 C11 109.1(6) . .
O6 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
O6 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
O7 C13 O8 124.3(7) . .
O7 C13 C14 118.7(6) . .
O8 C13 C14 116.9(6) . .
C15 C14 C17 110.7(8) . .
C15 C14 C13 111.2(7) . .
C17 C14 C13 109.2(7) . .
C15 C14 C16 107.3(8) . .
C17 C14 C16 111.1(9) . .
C13 C14 C16 107.3(7) . .
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 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 124.8(7) . .
O10 C18 C19 120.8(7) . .
O9 C18 C19 114.4(6) . .
C21 C19 C18 107.5(7) . .
C21 C19 C20 109.4(7) . .
C18 C19 C20 110.2(6) . .
C21 C19 C22 108.1(7) . .
C18 C19 C22 111.1(6) . .
C20 C19 C22 110.6(7) . .
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 126.1(7) . .
O12 C23 C24 119.0(7) . .
O11 C23 C24 114.9(6) . .
C25 C24 C23 112.3(7) . .
C25 C24 C26' 117.7(9) . .
C23 C24 C26' 112.2(8) . .
C25 C24 C27 125.2(12) . .
C23 C24 C27 115.5(11) . .
C26' C24 C27 65.6(13) . .
C25 C24 C26 95.9(12) . .
C23 C24 C26 99.4(10) . .
C26' C24 C26 35.8(10) . .
C27 C24 C26 101.3(16) . .
C25 C24 C27' 100.2(9) . .
C23 C24 C27' 104.0(7) . .
C26' C24 C27' 108.7(10) . .
C27 C24 C27' 43.5(12) . .
C26 C24 C27' 143.8(13) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B 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 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 . .
Cl1 C28 Cl2 114.5(6) . .
Cl1 C28 Cl2' 106.8(7) . .
Cl2 C28 Cl2' 44.5(6) . .
Cl1 C28 H28A 108.6 . .
Cl2 C28 H28A 108.6 . .
Cl2' C28 H28A 142.8 . .
Cl1 C28 H28B 108.6 . .
Cl2 C28 H28B 108.6 . .
Cl2' C28 H28B 70.5 . .
H28A C28 H28B 107.6 . .
C1 N1 C5 110.2(5) . .
C1 N1 C3 111.4(5) . .
C5 N1 C3 111.1(5) . .
C1 N1 Er1 107.2(4) . .
C5 N1 Er1 111.2(4) . .
C3 N1 Er1 105.5(4) . .
C7 N2 C9 112.2(6) . .
C7 N2 C11 111.0(5) . .
C9 N2 C11 110.5(5) . .
C7 N2 Er1 105.4(4) . .
C9 N2 Er1 107.5(4) . .
C11 N2 Er1 110.1(4) . .
N4 N3 Fe2 118.0(5) . 2_766
N4 N3 Fe1 118.3(5) . .
Fe2 N3 Fe1 99.0(2) 2_766 .
N5 N4 N3 179.2(8) . .
N7 N6 Fe1 126.3(5) . .
N7 N6 Fe2 127.4(5) . 2_766
Fe1 N6 Fe2 100.5(3) . 2_766
N8 N7 N6 178.7(11) . .
C2 O1 Fe1 121.1(4) . .
C2 O1 Er1 126.0(4) . .
Fe1 O1 Er1 105.2(2) . .
C4 O2 Fe2 128.7(4) . .
C4 O2 Er1 126.3(4) . .
Fe2 O2 Er1 105.0(2) . .
C6 O3 Er1 115.6(4) . .
C6 O3 H3 111.9 . .
Er1 O3 H3 118.3 . .
C8 O4 Fe1 128.7(4) . .
C8 O4 Er1 126.2(4) . .
Fe1 O4 Er1 105.1(2) . .
C10 O5 Fe2 120.4(4) . .
C10 O5 Er1 126.3(4) . .
Fe2 O5 Er1 106.2(2) . .
C12 O6 Er1 115.4(4) . .
C12 O6 H6 114.1 . .
Er1 O6 H6 114.3 . .
C13 O7 Fe1 132.3(4) . .
C13 O8 Fe2 131.5(5) . 2_766
C18 O9 Fe1 140.2(5) . .
C23 O11 Fe2 136.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.271(5) .
Er1 O1 2.285(5) .
Er1 O4 2.312(5) .
Er1 O2 2.315(5) .
Er1 O6 2.384(5) .
Er1 O3 2.398(5) .
Er1 N1 2.604(6) .
Er1 N2 2.606(6) .
Er1 Fe1 3.3952(16) .
Er1 Fe2 3.3978(19) .
Fe1 O4 1.957(5) .
Fe1 O1 1.982(5) .
Fe1 O9 1.987(5) .
Fe1 O7 2.071(5) .
Fe1 N6 2.126(6) .
Fe1 N3 2.158(6) .
Fe2 O2 1.960(5) .
Fe2 O5 1.973(5) .
Fe2 O11 1.988(5) .
Fe2 O8 2.065(5) 2_766
Fe2 N6 2.139(6) 2_766
Fe2 N3 2.155(6) 2_766
C1 N1 1.483(9) .
C1 C2 1.531(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.418(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.495(9) .
C3 C4 1.529(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.433(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.496(9) .
C5 C6 1.529(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.450(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.487(9) .
C7 C8 1.547(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.437(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.488(9) .
C9 C10 1.536(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.441(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.499(9) .
C11 C12 1.517(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.455(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O7 1.264(9) .
C13 O8 1.297(8) .
C13 C14 1.531(10) .
C14 C15 1.516(11) .
C14 C17 1.524(12) .
C14 C16 1.542(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O10 1.237(9) .
C18 O9 1.294(9) .
C18 C19 1.543(10) .
C19 C21 1.538(11) .
C19 C20 1.543(11) .
C19 C22 1.560(10) .
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 1.230(9) .
C23 O11 1.299(9) .
C23 C24 1.529(10) .
C24 C25 1.512(12) .
C24 C26' 1.551(11) .
C24 C27 1.564(12) .
C24 C26 1.572(12) .
C24 C27' 1.576(11) .
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 .
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 Cl1 1.741(10) .
C28 Cl2 1.748(9) .
C28 Cl2' 1.749(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
N3 N4 1.235(9) .
N3 Fe2 2.155(6) 2_766
N4 N5 1.150(9) .
N6 N7 1.208(9) .
N6 Fe2 2.139(6) 2_766
N7 N8 1.143(10) .
O3 H3 0.8609 .
O6 H6 0.9927 .
O8 Fe2 2.065(5) 2_766
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
O6 H6 O12 0.99 1.64 2.584(7) 158.3
O3 H3 O10 0.86 1.77 2.605(7) 162.6
