#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/59/2105949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105949
loop_
_publ_author_name
'Merkens, Carina'
'Truong, Khai-Nghi'
'Englert, Ulli'
_publ_section_title
;
 3-(4-Pyridyl)-acetylacetone -- a fully featured substituted pyridine and
 a flexible linker for complex materials
;
_journal_coeditor_code           BM5063
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              705
_journal_page_last               713
_journal_paper_doi               10.1107/S2052520614006210
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety
'C60 H60 Cd Cl2 Fe2 N6 O12, 6(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C66 H96 Cd Cl2 Fe2 N6 O24'
_chemical_formula_weight         1652.50
_chemical_name_common            4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.809(2)
_cell_angle_beta                 109.675(2)
_cell_angle_gamma                104.825(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1351(13)
_cell_length_b                   13.2343(14)
_cell_length_c                   13.8728(15)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.32
_cell_volume                     2011.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.610
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.919
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0498P)²+4.8255P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                6746
_reflns_number_total             8416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5063sup1.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C66 H96 Cd Cl2 Fe2 N6 O24 '
_cod_database_code               2105949
_cod_database_fobs_code          2105949
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           20.13
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.5000 1.0000 0.0000 0.01625(11) Uani d 1
Fe Fe1 0.04526(5) 0.39589(4) 0.25295(4) 0.01632(13) Uani d 1
Cl Cl1 0.66071(9) 1.03831(7) 0.18977(7) 0.0242(2) Uani d 1
O O1 -0.1302(2) 0.3878(2) 0.20690(19) 0.0203(5) Uani d 1
O O2 0.0389(2) 0.3848(2) 0.39246(19) 0.0194(5) Uani d 1
O O3 0.0580(2) 0.41432(19) 0.11412(18) 0.0179(5) Uani d 1
O O4 0.1003(2) 0.55232(19) 0.27828(19) 0.0209(6) Uani d 1
O O5 -0.0013(2) 0.24041(19) 0.2114(2) 0.0202(5) Uani d 1
O O6 0.2166(2) 0.38829(19) 0.30313(19) 0.0202(5) Uani d 1
N N1 -0.4459(3) 0.3006(3) 0.5008(3) 0.0297(8) Uani d 1
N N2 0.4054(3) 0.8368(2) 0.0417(2) 0.0190(6) Uani d 1
N N3 0.3676(3) 0.0662(2) 0.0592(2) 0.0202(7) Uani d 1
C C1 -0.3358(4) 0.3574(4) 0.1891(3) 0.0301(9) Uani d 1
H H1A -0.3399 0.3819 0.1224 0.045 Uiso calc 1
H H1B -0.3699 0.3997 0.2244 0.045 Uiso calc 1
H H1C -0.3830 0.2831 0.1780 0.045 Uiso calc 1
C C2 -0.2051(4) 0.3690(3) 0.2544(3) 0.0208(8) Uani d 1
C C3 -0.1727(3) 0.3581(3) 0.3599(3) 0.0187(7) Uani d 1
C C4 -0.0521(3) 0.3649(3) 0.4234(3) 0.0188(8) Uani d 1
C C5 -0.0220(4) 0.3478(3) 0.5346(3) 0.0253(8) Uani d 1
H H5A 0.0665 0.3621 0.5681 0.038 Uiso calc 1
H H5B -0.0621 0.2747 0.5390 0.038 Uiso calc 1
H H5C -0.0508 0.3955 0.5694 0.038 Uiso calc 1
C C6 -0.2693(3) 0.3375(3) 0.4073(3) 0.0210(8) Uani d 1
C C7 -0.3505(4) 0.2385(3) 0.3943(3) 0.0264(9) Uani d 1
H H7 -0.3475 0.1813 0.3531 0.032 Uiso calc 1
C C8 -0.4360(4) 0.2240(3) 0.4421(3) 0.0304(9) Uani d 1
H H8 -0.4907 0.1557 0.4324 0.037 Uiso calc 1
C C9 -0.3676(4) 0.3957(3) 0.5136(3) 0.0284(9) Uani d 1
H H9 -0.3725 0.4513 0.5556 0.034 Uiso calc 1
C C10 -0.2797(4) 0.4172(3) 0.4689(3) 0.0249(8) Uani d 1
H H10 -0.2263 0.4864 0.4801 0.030 Uiso calc 1
C C11 0.1586(4) 0.4620(3) -0.0029(3) 0.0209(8) Uani d 1
H H11A 0.1041 0.3928 -0.0384 0.031 Uiso calc 1
H H11B 0.2435 0.4603 0.0173 0.031 Uiso calc 1
H H11C 0.1451 0.5155 -0.0494 0.031 Uiso calc 1
C C12 0.1324(3) 0.4885(3) 0.0912(3) 0.0163(7) Uani d 1
C C13 0.1878(3) 0.5892(3) 0.1493(3) 0.0191(8) Uani d 1
C C14 0.1625(3) 0.6173(3) 0.2368(3) 0.0200(8) Uani d 1
C C15 0.2056(4) 0.7299(3) 0.2846(3) 0.0327(10) Uani d 1
H H15A 0.1835 0.7352 0.3459 0.049 Uiso calc 1
H H15B 0.1671 0.7727 0.2346 0.049 Uiso calc 1
H H15C 0.2945 0.7557 0.3044 0.049 Uiso calc 1
C C16 0.2647(3) 0.6728(3) 0.1107(3) 0.0189(8) Uani d 1
C C17 0.2112(4) 0.7224(3) 0.0283(3) 0.0221(8) Uani d 1
H H17 0.1251 0.7019 -0.0055 0.027 Uiso calc 1
C C18 0.2842(4) 0.8022(3) -0.0045(3) 0.0218(8) Uani d 1
H H18 0.2462 0.8336 -0.0625 0.026 Uiso calc 1
C C19 0.4569(4) 0.7887(3) 0.1207(3) 0.0224(8) Uani d 1
H H19 0.5432 0.8116 0.1537 0.027 Uiso calc 1
C C20 0.3913(4) 0.7069(3) 0.1570(3) 0.0220(8) Uani d 1
H H20 0.4323 0.6745 0.2128 0.026 Uiso calc 1
C C21 -0.0097(4) 0.0817(3) 0.1240(4) 0.0325(10) Uani d 1
H H21A -0.0873 0.0591 0.1353 0.049 Uiso calc 1
H H21B 0.0382 0.0323 0.1496 0.049 Uiso calc 1
H H21C -0.0256 0.0829 0.0500 0.049 Uiso calc 1
C C22 0.0605(4) 0.1903(3) 0.1808(3) 0.0203(8) Uani d 1
C C23 0.1848(3) 0.2323(3) 0.1958(3) 0.0203(8) Uani d 1
C C24 0.2557(3) 0.3292(3) 0.2559(3) 0.0200(8) Uani d 1
C C25 0.3877(4) 0.3725(3) 0.2671(3) 0.0271(9) Uani d 1
H H25A 0.3926 0.4073 0.2068 0.041 Uiso calc 1
H H25B 0.4254 0.3147 0.2723 0.041 Uiso calc 1
H H25C 0.4308 0.4236 0.3297 0.041 Uiso calc 1
C C26 0.2444(4) 0.1708(3) 0.1471(3) 0.0216(8) Uani d 1
C C27 0.3045(4) 0.1011(3) 0.1989(3) 0.0274(9) Uani d 1
H H27 0.3039 0.0876 0.2656 0.033 Uiso calc 1
C C28 0.3647(4) 0.0517(3) 0.1535(3) 0.0282(9) Uani d 1
H H28 0.4062 0.0051 0.1907 0.034 Uiso calc 1
C C29 0.3046(4) 0.1279(3) 0.0069(3) 0.0236(8) Uani d 1
H H29 0.3021 0.1359 -0.0616 0.028 Uiso calc 1
C C30 0.2425(4) 0.1812(3) 0.0473(3) 0.0254(9) Uani d 1
H H30 0.1987 0.2247 0.0070 0.031 Uiso calc 1
O O7 0.5547(3) 0.9488(3) 0.3692(2) 0.0441(8) Uani d 1
H H7D 0.5713 0.8912 0.3786 0.066 Uiso d 1
H H7E 0.5921 0.9728 0.3299 0.066 Uiso d 1
O O8 0.3377(4) 0.9766(3) 0.4157(3) 0.0560(10) Uani d 1
H H8D 0.3583 0.9891 0.4837 0.084 Uiso d 1
H H8E 0.3892 0.9665 0.3877 0.084 Uiso d 1
O O9 0.0765(6) 0.9115(5) 0.3225(5) 0.133(3) Uani d 1
H H9D 0.1535 0.9307 0.3500 0.199 Uiso d 1
H H9E 0.0234 0.9379 0.3297 0.199 Uiso d 1
C C31 0.7300(6) 0.7744(6) 0.4712(5) 0.076(2) Uani d 1
H H31A 0.7890 0.8078 0.4397 0.114 Uiso calc 1
H H31B 0.7406 0.7055 0.4887 0.114 Uiso calc 1
H H31C 0.7433 0.8193 0.5340 0.114 Uiso calc 1
O O10 0.6090(3) 0.7609(3) 0.3999(2) 0.0360(7) Uani d 1
H H10D 0.5633 0.7402 0.4321 0.054 Uiso d 1
O O11 -0.0971(6) 0.9975(5) 0.3463(5) 0.1045(18) Uani d 1
H H11D -0.1606 1.0082 0.3052 0.157 Uiso d 1
C C32 -0.0730(7) 1.0923(6) 0.4115(6) 0.086(2) Uani d 1
H H32A -0.0059 1.0955 0.4763 0.130 Uiso calc 1
H H32B -0.1462 1.0932 0.4262 0.130 Uiso calc 1
H H32C -0.0502 1.1532 0.3767 0.130 Uiso calc 1
O O12 -0.1019(6) 0.7605(5) 0.1721(5) 0.117(2) Uiso d 1
H H12D -0.0541 0.8153 0.2124 0.175 Uiso d 1
C C33 -0.1876(9) 0.6941(8) 0.2100(8) 0.122(3) Uiso d 1
H H33A -0.1542 0.6385 0.2425 0.183 Uiso calc 1
H H33B -0.2644 0.6622 0.1524 0.183 Uiso calc 1
H H33C -0.2028 0.7364 0.2609 0.183 Uiso calc 1
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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Cd1 N2 2_675 . 180.0
N2 Cd1 N3 2_675 2_665 85.20(10)
N2 Cd1 N3 . 2_665 94.80(10)
N2 Cd1 N3 2_675 1_565 94.80(10)
N2 Cd1 N3 . 1_565 85.20(10)
N3 Cd1 N3 2_665 1_565 180.0
N2 Cd1 Cl1 2_675 2_675 87.95(8)
N2 Cd1 Cl1 . 2_675 92.05(8)
N3 Cd1 Cl1 2_665 2_675 89.60(8)
N3 Cd1 Cl1 1_565 2_675 90.40(8)
N2 Cd1 Cl1 2_675 . 92.05(8)
N2 Cd1 Cl1 . . 87.95(8)
N3 Cd1 Cl1 2_665 . 90.40(8)
N3 Cd1 Cl1 1_565 . 89.60(8)
Cl1 Cd1 Cl1 2_675 . 180.0
O2 Fe1 O1 . . 86.53(10)
O2 Fe1 O4 . . 92.33(10)
O1 Fe1 O4 . . 94.13(11)
O2 Fe1 O6 . . 90.75(11)
O1 Fe1 O6 . . 173.81(10)
O4 Fe1 O6 . . 91.54(11)
O2 Fe1 O5 . . 95.20(10)
O1 Fe1 O5 . . 88.89(11)
O4 Fe1 O5 . . 172.05(10)
O6 Fe1 O5 . . 85.82(10)
O2 Fe1 O3 . . 177.07(10)
O1 Fe1 O3 . . 94.87(10)
O4 Fe1 O3 . . 85.01(10)
O6 Fe1 O3 . . 88.11(10)
O5 Fe1 O3 . . 87.41(10)
C2 O1 Fe1 . . 131.1(2)
C4 O2 Fe1 . . 130.8(2)
C12 O3 Fe1 . . 127.5(2)
C14 O4 Fe1 . . 129.2(2)
C22 O5 Fe1 . . 126.2(2)
C24 O6 Fe1 . . 123.4(2)
C9 N1 C8 . . 116.9(3)
C18 N2 C19 . . 117.2(3)
C18 N2 Cd1 . . 115.7(2)
C19 N2 Cd1 . . 125.6(2)
C29 N3 C28 . . 117.5(3)
C29 N3 Cd1 . 1_545 122.3(2)
C28 N3 Cd1 . 1_545 119.9(3)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
O1 C2 C3 . . 124.3(4)
O1 C2 C1 . . 115.3(3)
C3 C2 C1 . . 120.4(3)
C2 C3 C4 . . 122.4(3)
C2 C3 C6 . . 119.3(3)
C4 C3 C6 . . 118.3(3)
O2 C4 C3 . . 124.1(3)
O2 C4 C5 . . 115.0(3)
C3 C4 C5 . . 120.8(3)
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C7 C6 C10 . . 116.8(3)
C7 C6 C3 . . 122.0(3)
C10 C6 C3 . . 121.2(3)
C8 C7 C6 . . 119.3(4)
C8 C7 H7 . . 120.4
C6 C7 H7 . . 120.4
N1 C8 C7 . . 123.8(4)
N1 C8 H8 . . 118.1
C7 C8 H8 . . 118.1
N1 C9 C10 . . 123.2(4)
N1 C9 H9 . . 118.4
C10 C9 H9 . . 118.4
C9 C10 C6 . . 120.1(4)
C9 C10 H10 . . 120.0
C6 C10 H10 . . 120.0
C12 C11 H11A . . 109.5
C12 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C12 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
O3 C12 C13 . . 123.6(3)
O3 C12 C11 . . 115.5(3)
C13 C12 C11 . . 120.9(3)
C12 C13 C14 . . 122.1(3)
C12 C13 C16 . . 119.2(3)
C14 C13 C16 . . 118.3(3)
O4 C14 C13 . . 124.1(3)
O4 C14 C15 . . 115.9(3)
C13 C14 C15 . . 120.0(3)
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
C17 C16 C20 . . 117.2(3)
C17 C16 C13 . . 120.5(3)
C20 C16 C13 . . 122.2(3)
C16 C17 C18 . . 119.6(4)
C16 C17 H17 . . 120.2
C18 C17 H17 . . 120.2
N2 C18 C17 . . 123.1(4)
N2 C18 H18 . . 118.4
C17 C18 H18 . . 118.4
N2 C19 C20 . . 123.5(4)
N2 C19 H19 . . 118.3
C20 C19 H19 . . 118.3
C19 C20 C16 . . 119.3(3)
C19 C20 H20 . . 120.3
C16 C20 H20 . . 120.3
C22 C21 H21A . . 109.5
C22 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C22 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O5 C22 C23 . . 123.7(3)
O5 C22 C21 . . 115.3(3)
C23 C22 C21 . . 120.9(3)
C24 C23 C22 . . 122.5(3)
C24 C23 C26 . . 118.5(3)
C22 C23 C26 . . 119.0(3)
O6 C24 C23 . . 124.8(3)
O6 C24 C25 . . 114.7(3)
C23 C24 C25 . . 120.5(3)
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
C30 C26 C27 . . 116.7(4)
C30 C26 C23 . . 121.2(3)
C27 C26 C23 . . 122.1(3)
C28 C27 C26 . . 120.0(4)
C28 C27 H27 . . 120.0
C26 C27 H27 . . 120.0
N3 C28 C27 . . 122.9(4)
N3 C28 H28 . . 118.5
C27 C28 H28 . . 118.5
N3 C29 C30 . . 123.1(4)
N3 C29 H29 . . 118.4
C30 C29 H29 . . 118.4
C29 C30 C26 . . 119.6(4)
C29 C30 H30 . . 120.2
C26 C30 H30 . . 120.2
H7D O7 H7E . . 102.0
H8D O8 H8E . . 121.9
H9D O9 H9E . . 131.6
O10 C31 H31A . . 109.5
O10 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
O10 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C31 O10 H10D . . 106.0
C32 O11 H11D . . 90.8
O11 C32 H32A . . 109.5
O11 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
O11 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C33 O12 H12D . . 115.7
O12 C33 H33A . . 109.5
O12 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
O12 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N2 2_675 2.361(3)
Cd1 N2 . 2.361(3)
Cd1 N3 2_665 2.363(3)
Cd1 N3 1_565 2.363(3)
Cd1 Cl1 2_675 2.6351(9)
Cd1 Cl1 . 2.6351(9)
Fe1 O2 . 1.971(2)
Fe1 O1 . 1.979(3)
Fe1 O4 . 1.986(3)
Fe1 O6 . 1.989(3)
Fe1 O5 . 1.999(3)
Fe1 O3 . 2.001(2)
O1 C2 . 1.274(4)
O2 C4 . 1.284(4)
O3 C12 . 1.281(4)
O4 C14 . 1.278(4)
O5 C22 . 1.279(4)
O6 C24 . 1.277(4)
N1 C9 . 1.334(5)
N1 C8 . 1.334(5)
N2 C18 . 1.336(5)
N2 C19 . 1.336(5)
N3 C29 . 1.327(5)
N3 C28 . 1.340(5)
N3 Cd1 1_545 2.363(3)
C1 C2 . 1.503(6)
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
C2 C3 . 1.404(5)
C3 C4 . 1.408(5)
C3 C6 . 1.500(5)
C4 C5 . 1.501(5)
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C7 . 1.388(5)
C6 C10 . 1.393(5)
C7 C8 . 1.387(6)
C7 H7 . 0.9500
C8 H8 . 0.9500
C9 C10 . 1.380(5)
C9 H9 . 0.9500
C10 H10 . 0.9500
C11 C12 . 1.496(5)
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 C13 . 1.409(5)
C13 C14 . 1.410(5)
C13 C16 . 1.492(5)
C14 C15 . 1.497(5)
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C16 C17 . 1.387(5)
C16 C20 . 1.393(5)
C17 C18 . 1.390(5)
C17 H17 . 0.9500
C18 H18 . 0.9500
C19 C20 . 1.386(5)
C19 H19 . 0.9500
C20 H20 . 0.9500
C21 C22 . 1.505(5)
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
C22 C23 . 1.406(5)
C23 C24 . 1.402(5)
C23 C26 . 1.495(5)
C24 C25 . 1.508(5)
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 C30 . 1.389(5)
C26 C27 . 1.391(6)
C27 C28 . 1.373(6)
C27 H27 . 0.9500
C28 H28 . 0.9500
C29 C30 . 1.382(5)
C29 H29 . 0.9500
C30 H30 . 0.9500
O7 H7D . 0.8400
O7 H7E . 0.8418
O8 H8D . 0.8880
O8 H8E . 0.8730
O9 H9D . 0.8455
O9 H9E . 0.8380
C31 O10 . 1.429(7)
C31 H31A . 0.9800
C31 H31B . 0.9800
C31 H31C . 0.9800
O10 H10D . 0.8242
O11 C32 . 1.428(8)
O11 H11D . 0.8400
C32 H32A . 0.9800
C32 H32B . 0.9800
C32 H32C . 0.9800
O12 C33 . 1.435(10)
O12 H12D . 0.8458
C33 H33A . 0.9800
C33 H33B . 0.9800
C33 H33C . 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_site_symmetry_1
_geom_torsion
Fe1 O1 C2 C3 . 6.1(5)
Fe1 O1 C2 C1 . -173.3(3)
O1 C2 C3 C4 . -1.4(6)
C1 C2 C3 C4 . 177.9(4)
O1 C2 C3 C6 . 179.1(3)
C1 C2 C3 C6 . -1.6(5)
Fe1 O2 C4 C3 . -7.9(5)
Fe1 O2 C4 C5 . 171.6(2)
C2 C3 C4 O2 . 2.4(6)
C6 C3 C4 O2 . -178.1(3)
C2 C3 C4 C5 . -177.1(3)
C6 C3 C4 C5 . 2.4(5)
C2 C3 C6 C7 . 77.8(5)
C4 C3 C6 C7 . -101.7(4)
C2 C3 C6 C10 . -103.7(4)
C4 C3 C6 C10 . 76.8(5)
C10 C6 C7 C8 . 0.0(6)
C3 C6 C7 C8 . 178.6(4)
C9 N1 C8 C7 . -0.4(6)
C6 C7 C8 N1 . 0.2(7)
C8 N1 C9 C10 . 0.5(6)
N1 C9 C10 C6 . -0.3(7)
C7 C6 C10 C9 . 0.1(6)
C3 C6 C10 C9 . -178.5(4)
Fe1 O3 C12 C13 . -24.3(5)
Fe1 O3 C12 C11 . 155.5(2)
O3 C12 C13 C14 . -1.8(6)
C11 C12 C13 C14 . 178.4(4)
O3 C12 C13 C16 . -174.8(3)
C11 C12 C13 C16 . 5.4(5)
Fe1 O4 C14 C13 . 11.4(6)
Fe1 O4 C14 C15 . -170.8(3)
C12 C13 C14 O4 . 8.7(6)
C16 C13 C14 O4 . -178.3(4)
C12 C13 C14 C15 . -169.1(4)
C16 C13 C14 C15 . 4.0(6)
C12 C13 C16 C17 . 74.5(5)
C14 C13 C16 C17 . -98.7(4)
C12 C13 C16 C20 . -107.6(4)
C14 C13 C16 C20 . 79.2(5)
C20 C16 C17 C18 . 0.2(5)
C13 C16 C17 C18 . 178.1(3)
C19 N2 C18 C17 . 2.4(5)
Cd1 N2 C18 C17 . -164.3(3)
C16 C17 C18 N2 . -2.1(6)
C18 N2 C19 C20 . -0.9(6)
Cd1 N2 C19 C20 . 164.3(3)
N2 C19 C20 C16 . -0.9(6)
C17 C16 C20 C19 . 1.2(5)
C13 C16 C20 C19 . -176.7(3)
Fe1 O5 C22 C23 . 16.6(5)
Fe1 O5 C22 C21 . -161.9(3)
O5 C22 C23 C24 . 7.2(6)
C21 C22 C23 C24 . -174.4(4)
O5 C22 C23 C26 . -173.7(3)
C21 C22 C23 C26 . 4.8(6)
Fe1 O6 C24 C23 . -30.7(5)
Fe1 O6 C24 C25 . 148.1(3)
C22 C23 C24 O6 . 0.6(6)
C26 C23 C24 O6 . -178.6(3)
C22 C23 C24 C25 . -178.2(4)
C26 C23 C24 C25 . 2.6(5)
C24 C23 C26 C30 . -93.1(5)
C22 C23 C26 C30 . 87.7(5)
C24 C23 C26 C27 . 86.7(5)
C22 C23 C26 C27 . -92.5(5)
C30 C26 C27 C28 . 4.1(6)
C23 C26 C27 C28 . -175.7(4)
C29 N3 C28 C27 . -2.9(6)
Cd1 N3 C28 C27 1_545 169.9(3)
C26 C27 C28 N3 . -0.9(7)
C28 N3 C29 C30 . 3.5(6)
Cd1 N3 C29 C30 1_545 -169.2(3)
N3 C29 C30 C26 . -0.2(6)
C27 C26 C30 C29 . -3.6(6)
C23 C26 C30 C29 . 176.2(4)
