#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:43:04 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143388 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220675.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_7220675
loop_
_publ_author_name
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Structural diversity of five coordination polymers based on
 2,6-bis(3,5-dicarboxyphenyl)pyridine ligand: solvothermal syntheses,
 structural characterizations, and magnetic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4669
_journal_paper_doi               10.1039/C5CE00522A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C33 H21 Fe2 N5 O9, 0.5(H4O2)'
_chemical_formula_sum            'C33 H23 Fe2 N5 O10'
_chemical_formula_weight         761.25
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2015-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.3660(10)
_cell_angle_beta                 95.2210(10)
_cell_angle_gamma                99.9140(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6476(6)
_cell_length_b                   10.2117(7)
_cell_length_c                   16.4488(11)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.63
_cell_volume                     1505.97(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7723
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.120
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0355 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.9382.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0331
_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)+(0.0518P)²+1.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4718
_reflns_number_total             5270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00522a2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7220675--7220679.cif.'
_cod_database_code               7220675
_shelxl_version_number           2013-4
_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_max   0.760
_shelx_estimated_absorpt_t_min   0.653
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.5) O2WA(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C16(H16), C18(H18),
 C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
C1 C 0.8732(2) 0.7596(2) 0.74848(15) 0.0233(5) Uani 1 1 d . .
C2 C 0.9899(2) 0.6789(2) 0.73849(14) 0.0210(5) Uani 1 1 d . .
C3 C 1.1294(2) 0.7507(2) 0.77022(15) 0.0213(5) Uani 1 1 d . .
H3 H 1.1499 0.8481 0.7924 0.026 Uiso 1 1 calc R .
C4 C 1.2385(2) 0.6779(2) 0.76910(15) 0.0209(5) Uani 1 1 d . .
C5 C 1.3898(2) 0.7546(3) 0.80114(16) 0.0255(5) Uani 1 1 d . .
C6 C 1.2065(2) 0.5314(2) 0.73713(15) 0.0227(5) Uani 1 1 d . .
H6 H 1.2795 0.4825 0.7367 0.027 Uiso 1 1 calc R .
C7 C 1.0668(2) 0.4576(2) 0.70591(15) 0.0222(5) Uani 1 1 d . .
C8 C 0.9587(2) 0.5326(2) 0.70597(15) 0.0231(5) Uani 1 1 d . .
H8 H 0.8653 0.4847 0.6842 0.028 Uiso 1 1 calc R .
C9 C 1.0327(2) 0.3013(2) 0.67452(15) 0.0219(5) Uani 1 1 d . .
C10 C 1.1125(3) 0.2241(3) 0.70879(16) 0.0266(5) Uani 1 1 d . .
H10 H 1.1908 0.2688 0.7514 0.032 Uiso 1 1 calc R .
C11 C 1.0734(3) 0.0797(3) 0.67831(17) 0.0306(6) Uani 1 1 d . .
H11 H 1.1246 0.0256 0.7005 0.037 Uiso 1 1 calc R .
C12 C 0.9575(3) 0.0164(3) 0.61462(17) 0.0293(5) Uani 1 1 d . .
H12 H 0.9292 -0.0808 0.5938 0.035 Uiso 1 1 calc R .
C13 C 0.8834(2) 0.0992(2) 0.58177(15) 0.0213(5) Uani 1 1 d . .
C15 C 0.7612(2) 0.0374(2) 0.50972(15) 0.0216(5) Uani 1 1 d . .
C16 C 0.6933(2) 0.1236(2) 0.47508(15) 0.0223(5) Uani 1 1 d . .
H16 H 0.7241 0.2205 0.4975 0.027 Uiso 1 1 calc R .
C17 C 0.5805(2) 0.0664(2) 0.40764(15) 0.0225(5) Uani 1 1 d . .
C18 C 0.5334(3) -0.0789(2) 0.37419(15) 0.0244(5) Uani 1 1 d . .
H18 H 0.4580 -0.1177 0.3290 0.029 Uiso 1 1 calc R .
C19 C 0.5992(3) -0.1660(2) 0.40827(15) 0.0234(5) Uani 1 1 d . .
C20 C 0.7121(2) -0.1073(2) 0.47579(15) 0.0237(5) Uani 1 1 d . .
H20 H 0.7556 -0.1657 0.4987 0.028 Uiso 1 1 calc R .
C21 C 0.5479(3) -0.3224(2) 0.37504(16) 0.0295(6) Uani 1 1 d . .
C22 C 0.5064(2) 0.1573(2) 0.36893(15) 0.0228(5) Uani 1 1 d . .
C23 C 0.8021(3) 0.7248(3) 0.91944(17) 0.0318(6) Uani 1 1 d . .
H23 H 0.7893 0.6519 0.8677 0.038 Uiso 1 1 calc R .
C24 C 0.7921(4) 0.9149(4) 1.0135(2) 0.0575(10) Uani 1 1 d . .
H24 H 0.7704 1.0015 1.0397 0.069 Uiso 1 1 calc R .
C25 C 0.8696(4) 0.8489(4) 1.0540(2) 0.0602(10) Uani 1 1 d . .
H25 H 0.9103 0.8802 1.1117 0.072 Uiso 1 1 calc R .
C26 C 0.9433(3) 0.6138(3) 0.99903(16) 0.0291(5) Uani 1 1 d . .
C27 C 0.9119(3) 0.5487(3) 1.05951(17) 0.0339(6) Uani 1 1 d . .
H27 H 0.8531 0.5817 1.0993 0.041 Uiso 1 1 calc R .
C28 C 0.9691(3) 0.4335(3) 1.06011(17) 0.0350(6) Uani 1 1 d . .
H28 H 0.9486 0.3882 1.1003 0.042 Uiso 1 1 calc R .
C29 C 0.7185(3) 1.3015(3) 0.84436(17) 0.0316(6) Uani 1 1 d . .
H29 H 0.7417 1.3772 0.8242 0.038 Uiso 1 1 calc R .
C30 C 0.7613(3) 1.1793(3) 0.81895(17) 0.0303(6) Uani 1 1 d . .
H30 H 0.8208 1.1562 0.7778 0.036 Uiso 1 1 calc R .
C31 C 0.6273(3) 1.1646(3) 0.91457(17) 0.0316(6) Uani 1 1 d . .
H31 H 0.5757 1.1312 0.9520 0.038 Uiso 1 1 calc R .
C32 C 0.5648(3) 1.3978(2) 0.95364(17) 0.0279(5) Uani 1 1 d . .
C33 C 0.5151(3) 1.4877(3) 0.91480(17) 0.0325(6) Uani 1 1 d . .
H33 H 0.5250 1.4792 0.8578 0.039 Uiso 1 1 calc R .
C34 C 0.5491(3) 1.4103(3) 1.03835(17) 0.0334(6) Uani 1 1 d . .
H34 H 0.5822 1.3493 1.0637 0.040 Uiso 1 1 calc R .
Fe1 Fe 0.66423(3) 0.87299(3) 0.81218(2) 0.02019(11) Uani 1 1 d . .
Fe2 Fe 0.55310(4) 0.58221(3) 0.65468(2) 0.02509(11) Uani 1 1 d . .
N1 N 0.7496(2) 0.8371(2) 0.92844(14) 0.0295(5) Uani 1 1 d . .
N2 N 0.8764(2) 0.7259(2) 0.99262(14) 0.0316(5) Uani 1 1 d . .
N3 N 0.6332(2) 1.2929(2) 0.90624(14) 0.0280(5) Uani 1 1 d . .
N4 N 0.7035(2) 1.0932(2) 0.86316(14) 0.0279(5) Uani 1 1 d . .
N5 N 0.9210(2) 0.24049(19) 0.61152(13) 0.0234(4) Uani 1 1 d . .
O1 O 0.74473(16) 0.68887(18) 0.73344(11) 0.0277(4) Uani 1 1 d . .
O2 O 0.89901(19) 0.88899(18) 0.77888(12) 0.0334(4) Uani 1 1 d . .
O3 O 1.4183(2) 0.8766(2) 0.85031(16) 0.0496(6) Uani 1 1 d . .
O4 O 1.48816(17) 0.68961(19) 0.77694(11) 0.0280(4) Uani 1 1 d . .
O5 O 0.5425(2) 0.28962(17) 0.40167(11) 0.0308(4) Uani 1 1 d . .
O6 O 0.4122(2) 0.09632(18) 0.30521(12) 0.0383(5) Uani 1 1 d . .
O7 O 0.4448(3) -0.37878(19) 0.31596(14) 0.0504(6) Uani 1 1 d . .
O8 O 0.6106(2) -0.39757(17) 0.40851(12) 0.0340(4) Uani 1 1 d . .
O1W O 0.6706(2) 0.5108(3) 0.55258(14) 0.0574(6) Uani 1 1 d . .
H1WA H 0.7228 0.5943 0.5598 0.069 Uiso 1 1 d R .
H1WB H 0.6265 0.4358 0.5103 0.069 Uiso 1 1 d R .
O2W O 0.8969(12) 0.6337(11) 0.5114(7) 0.136(3) Uiso 0.5 1 d . P
O2WA O 0.9888(14) 0.6245(12) 0.5275(8) 0.153(4) Uiso 0.5 1 d . P
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 117.4(2) . .
O2 C1 C2 121.7(2) . .
O2 C1 O1 120.5(2) . .
C3 C2 C1 118.9(2) . .
C3 C2 C8 119.9(2) . .
C8 C2 C1 120.9(2) . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.4(2) . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.8(2) . .
C3 C4 C6 119.5(2) . .
C6 C4 C5 119.7(2) . .
O3 C5 C4 120.8(2) . .
O3 C5 O4 121.1(2) . .
O4 C5 C4 118.1(2) . .
C4 C6 H6 119.6 . .
C7 C6 C4 120.9(2) . .
C7 C6 H6 119.6 . .
C6 C7 C8 118.9(2) . .
C6 C7 C9 120.7(2) . .
C8 C7 C9 120.4(2) . .
C2 C8 H8 119.8 . .
C7 C8 C2 120.5(2) . .
C7 C8 H8 119.8 . .
C10 C9 C7 121.5(2) . .
N5 C9 C7 116.1(2) . .
N5 C9 C10 122.4(2) . .
C9 C10 H10 120.7 . .
C11 C10 C9 118.6(2) . .
C11 C10 H10 120.7 . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.3(2) . .
C12 C11 H11 120.3 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.4(2) . .
C13 C12 H12 120.3 . .
C12 C13 C15 122.2(2) . .
N5 C13 C12 121.6(2) . .
N5 C13 C15 116.2(2) . .
C16 C15 C13 120.8(2) . .
C20 C15 C13 120.7(2) . .
C20 C15 C16 118.5(2) . .
C15 C16 H16 119.5 . .
C17 C16 C15 120.9(2) . .
C17 C16 H16 119.5 . .
C16 C17 C18 119.7(2) . .
C16 C17 C22 121.8(2) . .
C18 C17 C22 118.5(2) . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.1(2) . .
C19 C18 H18 119.9 . .
C18 C19 C20 119.6(2) . .
C18 C19 C21 121.0(2) . .
C20 C19 C21 119.3(2) . .
C15 C20 H20 119.4 . .
C19 C20 C15 121.2(2) . .
C19 C20 H20 119.4 . .
O7 C21 C19 121.2(2) . .
O7 C21 O8 119.9(2) . .
O8 C21 C19 118.8(2) . .
O5 C22 C17 119.3(2) . .
O6 C22 C17 117.1(2) . .
O6 C22 O5 123.5(2) . .
N1 C23 H23 123.6 . .
N1 C23 N2 112.9(2) . .
N2 C23 H23 123.6 . .
C25 C24 H24 124.6 . .
C25 C24 N1 110.8(3) . .
N1 C24 H24 124.6 . .
C24 C25 H25 127.1 . .
C24 C25 N2 105.8(3) . .
N2 C25 H25 127.1 . .
C27 C26 C28 121.1(2) . 2_767
C27 C26 N2 120.1(2) . .
C28 C26 N2 118.7(2) 2_767 .
C26 C27 H27 120.5 . .
C26 C27 C28 119.0(3) . .
C28 C27 H27 120.5 . .
C26 C28 C27 119.8(2) 2_767 .
C26 C28 H28 120.1 2_767 .
C27 C28 H28 120.1 . .
C30 C29 H29 126.7 . .
C30 C29 N3 106.6(2) . .
N3 C29 H29 126.7 . .
C29 C30 H30 125.2 . .
C29 C30 N4 109.5(2) . .
N4 C30 H30 125.2 . .
N3 C31 H31 124.4 . .
N4 C31 H31 124.4 . .
N4 C31 N3 111.3(2) . .
C33 C32 N3 119.7(2) . .
C34 C32 C33 120.3(2) . .
C34 C32 N3 120.0(2) . .
C32 C33 H33 120.4 . .
C34 C33 C32 119.1(2) 2_687 .
C34 C33 H33 120.4 2_687 .
C32 C34 H34 119.7 . .
C33 C34 C32 120.6(2) 2_687 .
C33 C34 H34 119.7 2_687 .
N1 Fe1 O1 89.29(7) . .
N1 Fe1 O2 85.86(8) . .
N1 Fe1 O4 93.83(7) . 1_455
N4 Fe1 N1 96.59(8) . .
N4 Fe1 O1 145.01(7) . .
N4 Fe1 O2 89.41(7) . .
N4 Fe1 O4 140.40(7) . 1_455
N4 Fe1 O6 84.74(8) . 2_666
O1 Fe1 O2 56.54(6) . .
O4 Fe1 O1 72.94(6) 1_455 .
O4 Fe1 O2 129.48(6) 1_455 .
O6 Fe1 N1 177.26(8) 2_666 .
O6 Fe1 O1 88.26(7) 2_666 .
O6 Fe1 O2 91.77(7) 2_666 .
O6 Fe1 O4 86.61(7) 2_666 1_455
O1 Fe2 O4 76.41(6) . 1_455
O1 Fe2 O5 112.43(7) . 2_666
O1 Fe2 O7 94.62(7) . 2_656
O1 Fe2 O8 153.36(7) . 2_656
O1 Fe2 O1W 88.42(8) . .
O4 Fe2 O7 95.02(8) 1_455 2_656
O5 Fe2 O4 88.78(7) 2_666 1_455
O5 Fe2 O7 152.78(7) 2_666 2_656
O5 Fe2 O8 94.16(7) 2_666 2_656
O5 Fe2 O1W 95.20(9) 2_666 .
O8 Fe2 O4 106.92(7) 2_656 1_455
O8 Fe2 O7 58.94(7) 2_656 2_656
O1W Fe2 O4 164.69(8) . 1_455
O1W Fe2 O7 88.20(10) . 2_656
O1W Fe2 O8 87.57(9) . 2_656
C23 N1 C24 104.3(2) . .
C23 N1 Fe1 117.54(17) . .
C24 N1 Fe1 136.62(19) . .
C23 N2 C25 106.2(2) . .
C23 N2 C26 123.2(2) . .
C25 N2 C26 130.6(2) . .
C29 N3 C32 127.6(2) . .
C31 N3 C29 106.6(2) . .
C31 N3 C32 125.7(2) . .
C30 N4 Fe1 122.46(16) . .
C31 N4 C30 106.0(2) . .
C31 N4 Fe1 125.07(18) . .
C9 N5 C13 118.6(2) . .
C1 O1 Fe1 92.69(14) . .
C1 O1 Fe2 153.65(16) . .
Fe2 O1 Fe1 96.93(6) . .
C1 O2 Fe1 88.36(14) . .
C5 O4 Fe1 97.72(15) . 1_655
C5 O4 Fe2 137.00(16) . 1_655
Fe2 O4 Fe1 95.32(6) 1_655 1_655
C22 O5 Fe2 119.81(15) . 2_666
C22 O6 Fe1 138.02(16) . 2_666
C21 O7 Fe2 87.57(15) . 2_656
C21 O8 Fe2 92.42(15) . 2_656
Fe2 O1W H1WA 95.0 . .
Fe2 O1W H1WB 115.8 . .
H1WA O1W H1WB 138.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.499(3) .
C1 O1 1.284(3) .
C1 O2 1.236(3) .
C2 C3 1.387(3) .
C2 C8 1.396(3) .
C3 H3 0.9300 .
C3 C4 1.387(3) .
C4 C5 1.498(3) .
C4 C6 1.397(3) .
C5 O3 1.234(3) .
C5 O4 1.275(3) .
C6 H6 0.9300 .
C6 C7 1.394(3) .
C7 C8 1.395(3) .
C7 C9 1.490(3) .
C8 H8 0.9300 .
C9 C10 1.389(3) .
C9 N5 1.343(3) .
C10 H10 0.9300 .
C10 C11 1.378(4) .
C11 H11 0.9300 .
C11 C12 1.378(4) .
C12 H12 0.9300 .
C12 C13 1.389(3) .
C13 C15 1.495(3) .
C13 N5 1.349(3) .
C15 C16 1.399(3) .
C15 C20 1.392(3) .
C16 H16 0.9300 .
C16 C17 1.390(3) .
C17 C18 1.395(3) .
C17 C22 1.509(3) .
C18 H18 0.9300 .
C18 C19 1.391(3) .
C19 C20 1.392(3) .
C19 C21 1.500(3) .
C20 H20 0.9300 .
C21 O7 1.248(3) .
C21 O8 1.269(3) .
C22 O5 1.267(3) .
C22 O6 1.247(3) .
C23 H23 0.9300 .
C23 N1 1.306(3) .
C23 N2 1.340(3) .
C24 H24 0.9300 .
C24 C25 1.344(4) .
C24 N1 1.370(4) .
C25 H25 0.9300 .
C25 N2 1.373(4) .
C26 C27 1.380(4) .
C26 C28 1.380(4) 2_767
C26 N2 1.432(3) .
C27 H27 0.9300 .
C27 C28 1.385(4) .
C28 C26 1.380(4) 2_767
C28 H28 0.9300 .
C29 H29 0.9300 .
C29 C30 1.341(4) .
C29 N3 1.378(3) .
C30 H30 0.9300 .
C30 N4 1.378(3) .
C31 H31 0.9300 .
C31 N3 1.349(3) .
C31 N4 1.311(3) .
C32 C33 1.389(4) .
C32 C34 1.385(4) .
C32 N3 1.425(3) .
C33 H33 0.9300 .
C33 C34 1.375(4) 2_687
C34 C33 1.375(4) 2_687
C34 H34 0.9300 .
Fe1 N1 2.169(2) .
Fe1 N4 2.104(2) .
Fe1 O1 2.2468(17) .
Fe1 O2 2.3684(18) .
Fe1 O4 2.1922(17) 1_455
Fe1 O6 2.1335(18) 2_666
Fe2 O1 2.0763(16) .
Fe2 O4 2.1884(17) 1_455
Fe2 O5 2.0991(17) 2_666
Fe2 O7 2.2717(19) 2_656
Fe2 O8 2.1531(18) 2_656
Fe2 O1W 2.130(2) .
O4 Fe1 2.1922(17) 1_655
O4 Fe2 2.1884(17) 1_655
O5 Fe2 2.0990(17) 2_666
O6 Fe1 2.1335(18) 2_666
O7 Fe2 2.2717(19) 2_656
O8 Fe2 2.1530(18) 2_656
O1W H1WA 0.8812 .
O1W H1WB 0.8760 .
O2W O2WA 0.930(13) .
