#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:02:31 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232570.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_7232570
loop_
_publ_author_name
'Milašinović, Valentina'
'Molčanov, Krešimir'
_publ_section_title
;
 Nitranilic acid as a basis for construction of coordination polymers:
 from discrete monomers to 3D networks
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2962
_journal_paper_doi               10.1039/C9CE00209J
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C18 N6 Na2 O24, 2(C30 H24 Fe N6), C10 H9 N2, 4(H2 O), H2 O0.94'
_chemical_formula_sum            'C88 H65.5 Fe2 N20 Na2 O28.94'
_chemical_formula_weight         2025.34
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-05T11:28:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.71760(10)
_cell_length_b                   28.5764(2)
_cell_length_c                   13.34970(10)
_cell_measurement_reflns_used    16683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.271
_cell_measurement_theta_min      3.362
_cell_volume                     4400.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25935
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.418
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.44555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details
;
 Flack x determined using 4436 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0032(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         14190
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0921P)²+0.3181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                13836
_reflns_number_total             14190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00209j2.cif
_cod_data_source_block           s176_prizma
_cod_depositor_comments
'Adding full bibliography for 7232565--7232570.cif.'
_cod_database_code               7232570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Na1 0.53415(18) 0.42642(18) 0.23814(13) 0.0575(4) Uani d 1 . . Na
Na2 0.49468(13) 0.61879(18) -0.28006(11) 0.0483(3) Uani d 1 . . Na
O1C 0.6039(3) 0.5949(2) -0.1144(3) 0.0650(8) Uani d 1 . . O
O2C 0.4174(3) 0.5511(2) -0.2071(2) 0.0573(7) Uani d 1 . . O
O3C 0.4536(3) 0.4422(2) 0.0628(3) 0.0663(8) Uani d 1 . . O
O4C 0.6411(3) 0.4849(2) 0.1535(2) 0.0635(8) Uani d 1 . . O
O5C 0.2993(6) 0.4696(3) -0.2188(4) 0.1067(19) Uani d 1 . . O
O6C 0.2525(4) 0.4552(3) -0.0741(4) 0.0877(13) Uani d 1 . . O
O7C 0.7381(6) 0.5762(3) 0.1665(4) 0.117(2) Uani d 1 . . O
O8C 0.8018(5) 0.5825(3) 0.0304(4) 0.118(2) Uani d 1 . . O
N1C 0.3222(4) 0.4708(2) -0.1270(3) 0.0582(9) Uani d 1 . . N
N2C 0.7310(4) 0.5680(2) 0.0769(3) 0.0621(10) Uani d 1 . . N
C1C 0.5743(3) 0.5598(2) -0.0713(3) 0.0477(8) Uani d 1 . . C
C2C 0.4649(3) 0.5338(2) -0.1262(3) 0.0461(7) Uani d 1 . . C
C3C 0.4272(4) 0.4937(2) -0.0781(3) 0.0488(8) Uani d 1 . . C
C4C 0.4829(3) 0.4766(2) 0.0187(3) 0.0476(8) Uani d 1 . . C
C5C 0.5937(3) 0.5025(2) 0.0727(3) 0.0473(8) Uani d 1 . . C
C6C 0.6302(4) 0.5426(2) 0.0253(3) 0.0504(8) Uani d 1 . . C
O1A 0.5464(3) 0.5616(2) 0.6006(2) 0.0586(7) Uani d 1 . . O
O2A 0.3859(3) 0.6263(2) 0.5483(3) 0.0659(9) Uani d 1 . . O
O3A 0.2721(5) 0.5548(2) 0.2315(3) 0.0861(14) Uani d 1 . . O
O4A 0.4241(5) 0.4876(3) 0.2827(3) 0.0925(16) Uani d 1 . . O
O5A 0.2799(13) 0.6560(5) 0.2670(8) 0.085(3) Uani d 0.458(14) A 1 O
O5A1 0.281(3) 0.6681(5) 0.342(3) 0.250(19) Uani d 0.542(14) A 2 O
O6A 0.1937(16) 0.6488(7) 0.3849(9) 0.105(7) Uani d 0.458(14) A 1 O
O6A1 0.1462(15) 0.6225(10) 0.357(2) 0.202(14) Uani d 0.542(14) A 2 O
O7A 0.5963(6) 0.4542(3) 0.4164(4) 0.108(2) Uani d 1 . . O
O8A 0.6825(9) 0.5022(5) 0.5178(10) 0.101(5) Uani d 0.458(14) A 1 O
O8A1 0.5979(10) 0.4710(4) 0.5678(6) 0.099(4) Uani d 0.542(14) A 2 O
N1A 0.2514(6) 0.6325(3) 0.3511(4) 0.094(2) Uani d 1 . . N
N2A 0.5801(5) 0.4849(3) 0.4722(4) 0.0866(18) Uani d 1 . . N
C1A 0.4878(3) 0.5573(2) 0.5155(3) 0.0452(7) Uani d 1 . . C
C2A 0.3968(3) 0.5964(2) 0.4840(3) 0.0472(8) Uani d 1 . . C
C3A 0.3347(4) 0.5952(2) 0.3830(3) 0.0576(10) Uani d 1 . . C
C4A 0.3373(4) 0.5585(2) 0.3153(3) 0.0571(10) Uani d 1 . . C
C5A 0.4252(4) 0.5186(2) 0.3469(3) 0.0554(9) Uani d 1 . . C
C6A 0.4957(4) 0.5210(2) 0.4445(3) 0.0532(9) Uani d 1 . . C
O1B 0.5925(3) 0.1875(2) 0.2151(3) 0.0635(8) Uani d 1 . . O
O2B 0.4116(3) 0.1923(2) 0.3048(3) 0.0549(6) Uani d 1 . . O
O3B 0.4284(3) 0.3574(2) 0.2935(3) 0.0599(7) Uani d 1 . . O
O4B 0.5908(5) 0.3520(2) 0.1866(6) 0.110(2) Uani d 1 . . O
O5B 0.3106(6) 0.2491(3) 0.4263(5) 0.108(2) Uani d 1 . . O
O6B 0.2415(3) 0.3082(2) 0.3374(4) 0.0892(13) Uani d 1 . . O
O7B 0.7718(4) 0.3019(2) 0.1561(5) 0.0913(14) Uani d 1 . . O
O8B 0.7284(4) 0.2329(2) 0.1078(4) 0.0901(14) Uani d 1 . . O
N1B 0.3152(4) 0.2779(2) 0.3601(4) 0.0611(9) Uani d 1 . . N
N2B 0.7028(4) 0.2678(2) 0.1465(3) 0.0608(9) Uani d 1 . . N
C1B 0.5572(3) 0.2272(2) 0.2272(3) 0.0443(7) Uani d 1 . . C
C2B 0.4519(3) 0.2300(2) 0.2836(2) 0.0413(7) Uani d 1 . . C
C3B 0.4095(3) 0.2749(2) 0.3034(3) 0.0448(7) Uani d 1 . . C
C4B 0.4567(3) 0.3175(2) 0.2747(3) 0.0439(7) Uani d 1 . . C
C5B 0.5583(4) 0.3142(2) 0.2150(3) 0.0543(9) Uani d 1 . . C
C6B 0.6032(4) 0.2697(2) 0.1967(3) 0.0486(8) Uani d 1 . . C
Fe1 -0.05957(4) 0.31589(17) -0.20192(3) 0.03341(12) Uani d 1 . . Fe
N3 0.0820(3) 0.3307(2) -0.1036(2) 0.0434(6) Uani d 1 . . N
N4 -0.1324(3) 0.3463(2) -0.0963(2) 0.0416(6) Uani d 1 . . N
N5 -0.2053(2) 0.3065(2) -0.3001(2) 0.0411(6) Uani d 1 . . N
N6 -0.0621(3) 0.3757(2) -0.2743(2) 0.0431(6) Uani d 1 . . N
N7 -0.0581(2) 0.2522(2) -0.1462(2) 0.0401(6) Uani d 1 . . N
N8 0.0197(2) 0.2838(2) -0.3014(2) 0.0379(6) Uani d 1 . . N
C7 0.1911(3) 0.3215(3) -0.1140(3) 0.0548(9) Uani d 1 . . C
H7 0.204034 0.306123 -0.172426 0.066 Uiso calc 1 . . H
C8 0.2855(4) 0.3338(3) -0.0414(4) 0.0659(12) Uani d 1 . . C
H8 0.360561 0.327823 -0.051909 0.079 Uiso calc 1 . . H
C9 0.2666(5) 0.3551(3) 0.0466(4) 0.0707(14) Uani d 1 . . C
H9 0.328638 0.363226 0.097016 0.085 Uiso calc 1 . . H
C10 0.1558(5) 0.3640(2) 0.0590(4) 0.0631(11) Uani d 1 . . C
H10 0.141639 0.378064 0.118507 0.076 Uiso calc 1 . . H
C11 0.0641(3) 0.3521(2) -0.0174(3) 0.0462(8) Uani d 1 . . C
C12 -0.0589(4) 0.3623(2) -0.0147(3) 0.0467(8) Uani d 1 . . C
C13 -0.0974(5) 0.3875(2) 0.0616(3) 0.0622(11) Uani d 1 . . C
H13 -0.044618 0.399013 0.116232 0.075 Uiso calc 1 . . H
C14 -0.2136(5) 0.3953(2) 0.0562(4) 0.0656(12) Uani d 1 . . C
H14 -0.240606 0.41162 0.107663 0.079 Uiso calc 1 . . H
C15 -0.2898(4) 0.3787(2) -0.0262(4) 0.0605(10) Uani d 1 . . C
H15 -0.369093 0.38363 -0.031549 0.073 Uiso calc 1 . . H
C16 -0.2463(4) 0.3544(2) -0.1011(3) 0.0519(8) Uani d 1 . . C
H16 -0.297918 0.343329 -0.156996 0.062 Uiso calc 1 . . H
C17 -0.2734(3) 0.2687(2) -0.3086(3) 0.0528(9) Uani d 1 . . C
H17 -0.255651 0.244615 -0.261587 0.063 Uiso calc 1 . . H
C18 -0.3692(4) 0.2641(3) -0.3847(4) 0.0695(14) Uani d 1 . . C
H18 -0.414973 0.237379 -0.388436 0.083 Uiso calc 1 . . H
C19 -0.3960(4) 0.2991(3) -0.4541(4) 0.0795(18) Uani d 1 . . C
H19 -0.460283 0.296472 -0.505663 0.095 Uiso calc 1 . . H
C20 -0.3262(4) 0.3389(3) -0.4470(4) 0.0687(13) Uani d 1 . . C
H20 -0.342816 0.363251 -0.493342 0.082 Uiso calc 1 . . H
C21 -0.2313(3) 0.3411(2) -0.3690(3) 0.0468(8) Uani d 1 . . C
C22 -0.1492(3) 0.3805(2) -0.3551(3) 0.0480(8) Uani d 1 . . C
C23 -0.1553(5) 0.4184(3) -0.4201(4) 0.0682(12) Uani d 1 . . C
H23 -0.215652 0.421025 -0.475152 0.082 Uiso calc 1 . . H
C24 -0.0696(7) 0.4525(3) -0.4017(6) 0.0859(18) Uani d 1 . . C
H24 -0.070835 0.477919 -0.445263 0.103 Uiso calc 1 . . H
C25 0.0150(6) 0.4482(3) -0.3202(5) 0.0753(14) Uani d 1 . . C
H25 0.071693 0.471226 -0.306005 0.09 Uiso calc 1 . . H
C26 0.0179(4) 0.4096(2) -0.2572(4) 0.0544(9) Uani d 1 . . C
H26 0.077299 0.407029 -0.20132 0.065 Uiso calc 1 . . H
C27 -0.0994(3) 0.2388(2) -0.0626(3) 0.0494(8) Uani d 1 . . C
H27 -0.134344 0.261037 -0.02697 0.059 Uiso calc 1 . . H
C28 -0.0914(5) 0.1933(3) -0.0282(4) 0.0642(11) Uani d 1 . . C
H28 -0.122337 0.184982 0.028891 0.077 Uiso calc 1 . . H
C29 -0.0375(5) 0.1602(2) -0.0784(4) 0.0689(12) Uani d 1 . . C
H29 -0.029677 0.12953 -0.05505 0.083 Uiso calc 1 . . H
C30 0.0044(4) 0.1736(2) -0.1638(4) 0.0586(10) Uani d 1 . . C
H30 0.041448 0.151898 -0.199032 0.07 Uiso calc 1 . . H
C31 -0.0085(3) 0.2195(2) -0.1975(3) 0.0438(7) Uani d 1 . . C
C32 0.0292(3) 0.2371(2) -0.2895(3) 0.0427(7) Uani d 1 . . C
C33 0.0694(4) 0.2092(2) -0.3599(4) 0.0582(10) Uani d 1 . . C
H33 0.073141 0.176866 -0.351241 0.07 Uiso calc 1 . . H
C34 0.1042(4) 0.2298(3) -0.4441(4) 0.0645(12) Uani d 1 . . C
H34 0.133396 0.211524 -0.491475 0.077 Uiso calc 1 . . H
C35 0.0950(4) 0.2771(3) -0.4560(3) 0.0585(10) Uani d 1 . . C
H35 0.117226 0.291544 -0.512019 0.07 Uiso calc 1 . . H
C36 0.0524(3) 0.3034(2) -0.3838(3) 0.0481(8) Uani d 1 . . C
H36 0.046006 0.335696 -0.392366 0.058 Uiso calc 1 . . H
Fe2 0.98868(4) 0.61404(17) 0.70336(3) 0.03357(12) Uani d 1 . . Fe
N9 1.0631(3) 0.5730(2) 0.6146(2) 0.0397(6) Uani d 1 . . N
N10 0.8672(2) 0.6167(2) 0.5806(2) 0.0412(6) Uani d 1 . . N
N11 0.9164(3) 0.5602(2) 0.7613(2) 0.0403(6) Uani d 1 . . N
N12 1.1100(2) 0.60292(19) 0.8232(2) 0.0383(6) Uani d 1 . . N
N13 0.9128(3) 0.6604(2) 0.7809(2) 0.0393(6) Uani d 1 . . N
N14 1.0622(3) 0.6714(2) 0.6623(2) 0.0394(5) Uani d 1 . . N
C37 1.1668(3) 0.5521(2) 0.6384(3) 0.0466(7) Uani d 1 . . C
H37 1.210351 0.557154 0.702786 0.056 Uiso calc 1 . . H
C38 1.2119(4) 0.5235(2) 0.5716(4) 0.0599(10) Uani d 1 . . C
H38 1.283345 0.509038 0.591189 0.072 Uiso calc 1 . . H
C39 1.148767 0.516809 0.474872 0.0700(13) Uani d 1 . . C
H39 1.177045 0.497609 0.428557 0.084 Uiso calc 1 . . H
C40 1.0436(5) 0.5390(3) 0.4483(4) 0.0656(12) Uani d 1 . . C
H40 1.000989 0.535575 0.383044 0.079 Uiso calc 1 . . H
C41 1.0011(4) 0.5665(2) 0.5198(3) 0.0464(7) Uani d 1 . . C
C42 0.8891(3) 0.5907(2) 0.5014(3) 0.0451(7) Uani d 1 . . C
C43 0.8088(4) 0.5874(3) 0.4109(3) 0.0613(11) Uani d 1 . . C
H43 0.824976 0.569305 0.357226 0.074 Uiso calc 1 . . H
C44 0.7052(4) 0.6112(3) 0.4023(4) 0.0701(13) Uani d 1 . . C
H44 0.650225 0.609029 0.343108 0.084 Uiso calc 1 . . H
C45 0.6839(4) 0.6385(3) 0.4828(4) 0.0601(10) Uani d 1 . . C
H45 0.615274 0.655365 0.47782 0.072 Uiso calc 1 . . H
C46 0.7662(3) 0.6402(2) 0.5706(3) 0.0481(8) Uani d 1 . . C
H46 0.751252 0.658226 0.624868 0.058 Uiso calc 1 . . H
C47 0.8132(3) 0.5409(2) 0.7253(3) 0.0490(8) Uani d 1 . . C
H47 0.770739 0.552208 0.664672 0.059 Uiso calc 1 . . H
C48 0.7673(4) 0.5047(2) 0.7749(4) 0.0636(11) Uani d 1 . . C
H48 0.695284 0.492049 0.748236 0.076 Uiso calc 1 . . H
C49 0.8302(5) 0.4879(3) 0.8641(4) 0.0721(14) Uani d 1 . . C
H49 0.800731 0.463792 0.898803 0.086 Uiso calc 1 . . H
C50 0.9362(5) 0.5068(2) 0.9018(4) 0.0616(11) Uani d 1 . . C
H50 0.980234 0.495046 0.961256 0.074 Uiso calc 1 . . H
C51 0.9774(3) 0.5435(2) 0.8505(3) 0.0443(7) Uani d 1 . . C
C52 1.0877(3) 0.5681(2) 0.8852(3) 0.0430(7) Uani d 1 . . C
C53 1.1644(4) 0.5573(2) 0.9741(3) 0.0533(9) Uani d 1 . . C
H53 1.147157 0.533219 1.015966 0.064 Uiso calc 1 . . H
C54 1.2654(4) 0.5821(3) 0.9997(3) 0.0615(11) Uani d 1 . . C
H54 1.316246 0.575671 1.059781 0.074 Uiso calc 1 . . H
C55 1.2904(3) 0.6167(3) 0.9348(3) 0.0545(9) Uani d 1 . . C
H55 1.35957 0.633309 0.949305 0.065 Uiso calc 1 . . H
C56 1.2105(3) 0.6263(2) 0.8473(3) 0.0455(7) Uani d 1 . . C
H56 1.227198 0.649869 0.803941 0.055 Uiso calc 1 . . H
C57 0.8357(3) 0.6511(2) 0.8428(3) 0.0468(8) Uani d 1 . . C
H57 0.813167 0.620238 0.850312 0.056 Uiso calc 1 . . H
C58 0.7894(4) 0.6860(3) 0.8953(3) 0.0572(9) Uani d 1 . . C
H58 0.735667 0.678654 0.936559 0.069 Uiso calc 1 . . H
C59 0.8235(5) 0.7316(3) 0.8860(4) 0.0626(11) Uani d 1 . . C
H59 0.794495 0.755417 0.921765 0.075 Uiso calc 1 . . H
C60 0.9017(4) 0.7413(2) 0.8225(3) 0.0553(9) Uani d 1 . . C
H60 0.925555 0.771971 0.814865 0.066 Uiso calc 1 . . H
C61 0.9442(3) 0.7054(2) 0.7704(3) 0.0423(7) Uani d 1 . . C
C62 1.0289(3) 0.7120(2) 0.7010(3) 0.0427(7) Uani d 1 . . C
C63 1.0706(4) 0.7548(2) 0.6774(4) 0.0571(9) Uani d 1 . . C
H63 1.043699 0.782106 0.703254 0.069 Uiso calc 1 . . H
C64 1.1534(5) 0.7570(2) 0.6147(4) 0.0643(11) Uani d 1 . . C
H64 1.183425 0.78563 0.598789 0.077 Uiso calc 1 . . H
C65 1.1899(4) 0.7161(3) 0.5767(4) 0.0600(10) Uani d 1 . . C
H65 1.245708 0.716508 0.535031 0.072 Uiso calc 1 . . H
C66 1.1424(3) 0.6741(2) 0.6012(3) 0.0488(8) Uani d 1 . . C
H66 1.16675 0.646595 0.574368 0.059 Uiso calc 1 . . H
N15 0.3464(5) 0.2380(4) -0.2422(6) 0.110(2) Uani d 1 . . N
C76 0.3549(6) 0.3183(5) -0.3597(6) 0.108(3) Uani d 1 . . C
H76 0.312262 0.293044 -0.390227 0.13 Uiso calc 0.5 . . H
C67 0.3467(8) 0.1972(4) -0.1933(9) 0.119(3) Uani d 1 . . C
H67 0.28853 0.175613 -0.215971 0.143 Uiso calc 1 . . H
C68 0.4291(10) 0.1861(5) -0.1117(11) 0.140(4) Uani d 1 . . C
H68 0.426199 0.15779 -0.077758 0.168 Uiso calc 1 . . H
C69 0.5171(11) 0.2177(5) -0.0804(11) 0.144(5) Uani d 1 . . C
H69 0.576586 0.210175 -0.027114 0.173 Uiso calc 1 . . H
C70 0.5169(8) 0.2603(4) -0.1277(9) 0.119(3) Uani d 1 . . C
H70 0.572426 0.282855 -0.10435 0.142 Uiso calc 1 . . H
C71 0.4316(5) 0.2686(4) -0.2112(5) 0.0857(19) Uani d 1 . . C
C72 0.4260(4) 0.3135(4) -0.2644(5) 0.0840(18) Uani d 1 . . C
N16 0.4908(6) 0.3482(4) -0.2209(7) 0.109(2) Uani d 1 . . N
C73 0.4830(10) 0.3896(5) -0.2703(11) 0.137(4) Uani d 1 . . C
H73 0.526354 0.414355 -0.238302 0.165 Uiso calc 1 . . H
C74 0.4184(11) 0.3979(6) -0.3610(12) 0.149(5) Uani d 1 . . C
H74 0.418453 0.42679 -0.392985 0.179 Uiso calc 1 . . H
C75 0.3496(10) 0.3600(7) -0.4059(10) 0.140(5) Uani d 1 . . C
H75 0.300311 0.364243 -0.467899 0.168 Uiso calc 1 . . H
O9 0.8558(7) 0.4768(4) 0.2811(8) 0.168(4) Uani d 1 . . O
H9A 0.808 0.4527 0.303 0.202 Uiso d 1 . . H
H9B 0.9082 0.4659 0.258801 0.202 Uiso d 1 . . H
O10 1.2225(6) 0.4671(3) 0.1371(5) 0.1095(18) Uani d 1 . . O
H10A 1.148598 0.471395 0.164432 0.131 Uiso d 1 . . H
H10B 1.278563 0.470528 0.204431 0.131 Uiso d 1 . . H
O11 0.2263(8) 0.4124(3) 0.3270(8) 0.152(4) Uani d 1 . . O
H11A 0.29566 0.395622 0.358212 0.183 Uiso d 1 . . H
H11B 0.215152 0.390924 0.269403 0.183 Uiso d 1 . . H
O12 1.0359(15) 0.5178(10) 0.1840(11) 0.40(3) Uani d 0.94(4) . . O
H12A 1.07972 0.54369 0.219481 0.479 Uiso d 1 . . H
H12B 1.046(4) 0.5024(16) 0.250(3) 0.479 Uiso d 1 . . H
O13 0.7829(18) 0.3835(5) 0.3260(8) 0.231(7) Uani d 1 . . O
H13A 0.790874 0.365058 0.271008 0.277 Uiso d 1 . . H
H13B 0.767024 0.361917 0.377045 0.277 Uiso d 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
O4A Na1 O4B 162.3(2) . .
O4A Na1 O3C 88.14(16) . .
O4B Na1 O3C 88.1(2) . .
O4A Na1 O4C 87.5(2) . .
O4B Na1 O4C 106.48(15) . .
O3C Na1 O4C 64.77(12) . .
O4A Na1 O7A 66.20(14) . .
O4B Na1 O7A 120.9(2) . .
O3C Na1 O7A 150.18(17) . .
O4C Na1 O7A 97.7(2) . .
O4A Na1 O3B 101.08(19) . .
O4B Na1 O3B 63.74(13) . .
O3C Na1 O3B 107.69(14) . .
O4C Na1 O3B 168.64(14) . .
O7A Na1 O3B 92.6(2) . .
O2C Na2 O2B 164.30(13) . 2_655
O2C Na2 O2A 106.22(14) . 1_554
O2B Na2 O2A 88.32(14) 2_655 1_554
O2C Na2 O1A 83.10(14) . 1_554
O2B Na2 O1A 108.83(13) 2_655 1_554
O2A Na2 O1A 65.84(11) 1_554 1_554
O2C Na2 O1B 106.96(13) . 2_655
O2B Na2 O1B 65.07(11) 2_655 2_655
O2A Na2 O1B 94.66(14) 1_554 2_655
O1A Na2 O1B 160.19(14) 1_554 2_655
O2C Na2 O1C 65.53(11) . .
O2B Na2 O1C 100.79(13) 2_655 .
O2A Na2 O1C 168.82(15) 1_554 .
O1A Na2 O1C 104.69(14) 1_554 .
O1B Na2 O1C 95.07(15) 2_655 .
C1C O1C Na2 120.1(3) . .
C2C O2C Na2 122.2(3) . .
C4C O3C Na1 121.5(3) . .
C5C O4C Na1 119.2(3) . .
O5C N1C O6C 120.8(5) . .
O5C N1C C3C 119.4(5) . .
O6C N1C C3C 119.6(4) . .
O8C N2C O7C 120.9(5) . .
O8C N2C C6C 120.5(4) . .
O7C N2C C6C 118.5(5) . .
O1C C1C C6C 125.4(4) . .
O1C C1C C2C 116.4(3) . .
C6C C1C C2C 118.3(4) . .
O2C C2C C3C 126.3(4) . .
O2C C2C C1C 115.7(4) . .
C3C C2C C1C 118.0(3) . .
C2C C3C C4C 123.8(4) . .
C2C C3C N1C 117.9(3) . .
C4C C3C N1C 118.2(4) . .
O3C C4C C3C 126.0(4) . .
O3C C4C C5C 116.1(3) . .
C3C C4C C5C 117.9(4) . .
O4C C5C C6C 126.8(4) . .
O4C C5C C4C 115.1(4) . .
C6C C5C C4C 118.2(3) . .
C5C C6C C1C 123.9(4) . .
C5C C6C N2C 118.5(3) . .
C1C C6C N2C 117.6(4) . .
C1A O1A Na2 120.7(3) . 1_556
C2A O2A Na2 119.7(3) . 1_556
C5A O4A Na1 141.7(4) . .
N2A O7A Na1 141.4(4) . .
O5A1 N1A O6A1 123(2) . .
O6A N1A O5A 114.5(13) . .
O6A N1A C3A 133.3(11) . .
O5A1 N1A C3A 120.5(16) . .
O6A1 N1A C3A 115.0(10) . .
O5A N1A C3A 110.1(8) . .
O7A N2A O8A1 111.5(6) . .
O7A N2A O8A 109.2(7) . .
O7A N2A C6A 123.4(4) . .
O8A1 N2A C6A 116.9(6) . .
O8A N2A C6A 112.0(7) . .
O1A C1A C6A 126.9(4) . .
O1A C1A C2A 115.2(4) . .
C6A C1A C2A 117.9(3) . .
O2A C2A C3A 125.5(4) . .
O2A C2A C1A 117.3(3) . .
C3A C2A C1A 117.1(3) . .
C4A C3A C2A 124.9(4) . .
C4A C3A N1A 116.8(4) . .
C2A C3A N1A 117.9(4) . .
O3A C4A C3A 124.7(5) . .
O3A C4A C5A 117.2(4) . .
C3A C4A C5A 118.0(4) . .
O4A C5A C6A 127.6(4) . .
O4A C5A C4A 114.5(4) . .
C6A C5A C4A 117.9(4) . .
C5A C6A C1A 123.7(4) . .
C5A C6A N2A 117.8(4) . .
C1A C6A N2A 118.5(4) . .
C1B O1B Na2 121.6(3) . 2_645
C2B O2B Na2 121.8(2) . 2_645
C4B O3B Na1 120.4(3) . .
C5B O4B Na1 125.7(3) . .
O5B N1B O6B 122.7(5) . .
O5B N1B C3B 118.4(5) . .
O6B N1B C3B 118.9(5) . .
O8B N2B O7B 119.2(4) . .
O8B N2B C6B 121.3(5) . .
O7B N2B C6B 118.7(5) . .
O1B C1B C6B 126.8(4) . .
O1B C1B C2B 115.2(4) . .
C6B C1B C2B 118.0(3) . .
O2B C2B C3B 126.1(3) . .
O2B C2B C1B 115.8(3) . .
C3B C2B C1B 118.1(3) . .
C4B C3B C2B 124.1(3) . .
C4B C3B N1B 117.5(4) . .
C2B C3B N1B 118.4(4) . .
O3B C4B C3B 127.6(3) . .
O3B C4B C5B 115.0(4) . .
C3B C4B C5B 117.3(4) . .
O4B C5B C6B 126.4(4) . .
O4B C5B C4B 114.4(4) . .
C6B C5B C4B 119.2(4) . .
C5B C6B C1B 123.3(4) . .
C5B C6B N2B 118.0(4) . .
C1B C6B N2B 118.7(4) . .
N6 Fe1 N7 172.80(12) . .
N6 Fe1 N3 94.55(13) . .
N7 Fe1 N3 89.77(13) . .
N6 Fe1 N4 89.80(13) . .
N7 Fe1 N4 96.55(13) . .
N3 Fe1 N4 81.31(13) . .
N6 Fe1 N8 92.39(13) . .
N7 Fe1 N8 81.42(13) . .
N3 Fe1 N8 96.15(13) . .
N4 Fe1 N8 176.78(13) . .
N6 Fe1 N5 81.71(14) . .
N7 Fe1 N5 94.23(13) . .
N3 Fe1 N5 175.34(14) . .
N4 Fe1 N5 95.83(12) . .
N8 Fe1 N5 86.82(11) . .
C7 N3 C11 118.2(3) . .
C7 N3 Fe1 126.6(3) . .
C11 N3 Fe1 115.2(3) . .
C16 N4 C12 118.0(3) . .
C16 N4 Fe1 126.3(3) . .
C12 N4 Fe1 115.6(3) . .
C17 N5 C21 118.4(3) . .
C17 N5 Fe1 126.8(3) . .
C21 N5 Fe1 114.6(3) . .
C26 N6 C22 118.0(4) . .
C26 N6 Fe1 126.6(3) . .
C22 N6 Fe1 115.1(3) . .
C27 N7 C31 118.3(4) . .
C27 N7 Fe1 126.5(3) . .
C31 N7 Fe1 115.2(2) . .
C32 N8 C36 118.6(3) . .
C32 N8 Fe1 114.8(2) . .
C36 N8 Fe1 126.2(3) . .
N3 C7 C8 122.6(5) . .
N3 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C9 C8 C7 118.8(5) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 119.7(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
N3 C11 C10 121.4(4) . .
N3 C11 C12 114.0(3) . .
C10 C11 C12 124.5(4) . .
N4 C12 C13 121.7(4) . .
N4 C12 C11 113.8(3) . .
C13 C12 C11 124.4(4) . .
C14 C13 C12 119.7(4) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 119.1(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C16 118.8(4) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
N4 C16 C15 122.7(4) . .
N4 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
N5 C17 C18 122.4(5) . .
N5 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C19 C18 C17 119.4(5) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 119.3(4) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 C20 C19 118.2(5) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
N5 C21 C20 122.3(5) . .
N5 C21 C22 114.3(3) . .
C20 C21 C22 123.4(4) . .
N6 C22 C23 121.8(4) . .
N6 C22 C21 114.1(4) . .
C23 C22 C21 124.1(4) . .
C22 C23 C24 118.8(5) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 119.2(5) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 120.0(5) . .
C24 C25 H25 120 . .
C26 C25 H25 120 . .
N6 C26 C25 122.1(5) . .
N6 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
N7 C27 C28 122.0(4) . .
N7 C27 H27 119 . .
C28 C27 H27 119 . .
C29 C28 C27 119.8(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C30 C29 C28 118.4(5) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
C29 C30 C31 119.8(5) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
N7 C31 C30 121.6(4) . .
N7 C31 C32 114.0(3) . .
C30 C31 C32 124.4(4) . .
N8 C32 C33 121.7(4) . .
N8 C32 C31 114.1(3) . .
C33 C32 C31 124.2(4) . .
C32 C33 C34 119.3(5) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C35 C34 C33 119.0(4) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C34 C35 C36 119.3(4) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
N8 C36 C35 122.1(4) . .
N8 C36 H36 119 . .
C35 C36 H36 119 . .
N12 Fe2 N14 94.09(12) . .
N12 Fe2 N10 172.89(13) . .
N14 Fe2 N10 91.35(13) . .
N12 Fe2 N9 93.41(12) . .
N14 Fe2 N9 93.83(13) . .
N10 Fe2 N9 81.64(13) . .
N12 Fe2 N11 81.65(12) . .
N14 Fe2 N11 172.90(12) . .
N10 Fe2 N11 93.38(13) . .
N9 Fe2 N11 92.11(12) . .
N12 Fe2 N13 90.55(12) . .
N14 Fe2 N13 81.24(13) . .
N10 Fe2 N13 94.81(13) . .
N9 Fe2 N13 173.88(13) . .
N11 Fe2 N13 93.08(13) . .
C37 N9 C41 118.4(3) . .
C37 N9 Fe2 126.8(3) . .
C41 N9 Fe2 114.8(3) . .
C46 N10 C42 118.7(3) . .
C46 N10 Fe2 126.4(3) . .
C42 N10 Fe2 114.8(3) . .
C47 N11 C51 118.2(3) . .
C47 N11 Fe2 126.9(3) . .
C51 N11 Fe2 114.8(3) . .
C56 N12 C52 118.4(3) . .
C56 N12 Fe2 126.3(3) . .
C52 N12 Fe2 115.3(2) . .
C61 N13 C57 118.3(3) . .
C61 N13 Fe2 115.2(2) . .
C57 N13 Fe2 126.5(3) . .
C66 N14 C62 117.3(3) . .
C66 N14 Fe2 126.8(3) . .
C62 N14 Fe2 115.9(2) . .
N9 C37 C38 122.9(4) . .
N9 C37 H37 118.6 . .
C38 C37 H37 118.6 . .
C37 C38 C39 118.9(4) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C40 C39 C38 119.0(3) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C39 C40 C41 119.6(4) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
N9 C41 C40 121.2(4) . .
N9 C41 C42 114.2(3) . .
C40 C41 C42 124.6(4) . .
N10 C42 C43 121.4(4) . .
N10 C42 C41 114.5(3) . .
C43 C42 C41 124.1(4) . .
C44 C43 C42 119.2(5) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C43 C44 C45 119.3(4) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
C46 C45 C44 119.0(4) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
N10 C46 C45 122.4(4) . .
N10 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
N11 C47 C48 122.4(4) . .
N11 C47 H47 118.8 . .
C48 C47 H47 118.8 . .
C49 C48 C47 118.8(4) . .
C49 C48 H48 120.6 . .
C47 C48 H48 120.6 . .
C50 C49 C48 119.8(4) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C49 C50 C51 119.3(4) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
N11 C51 C50 121.4(4) . .
N11 C51 C52 113.8(3) . .
C50 C51 C52 124.7(4) . .
N12 C52 C53 121.5(4) . .
N12 C52 C51 114.4(3) . .
C53 C52 C51 124.1(4) . .
C54 C53 C52 119.8(4) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C55 118.9(4) . .
C53 C54 H54 120.5 . .
C55 C54 H54 120.5 . .
C54 C55 C56 118.9(4) . .
C54 C55 H55 120.5 . .
C56 C55 H55 120.5 . .
N12 C56 C55 122.4(4) . .
N12 C56 H56 118.8 . .
C55 C56 H56 118.8 . .
N13 C57 C58 122.0(4) . .
N13 C57 H57 119 . .
C58 C57 H57 119 . .
C59 C58 C57 119.4(4) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C60 118.8(4) . .
C58 C59 H59 120.6 . .
C60 C59 H59 120.6 . .
C59 C60 C61 119.7(4) . .
C59 C60 H60 120.2 . .
C61 C60 H60 120.2 . .
N13 C61 C60 121.8(4) . .
N13 C61 C62 114.3(3) . .
C60 C61 C62 123.9(4) . .
N14 C62 C63 122.5(4) . .
N14 C62 C61 113.4(3) . .
C63 C62 C61 124.1(4) . .
C62 C63 C64 119.5(4) . .
C62 C63 H63 120.3 . .
C64 C63 H63 120.3 . .
C65 C64 C63 118.7(4) . .
C65 C64 H64 120.6 . .
C63 C64 H64 120.6 . .
C64 C65 C66 119.1(4) . .
C64 C65 H65 120.5 . .
C66 C65 H65 120.5 . .
N14 C66 C65 122.9(4) . .
N14 C66 H66 118.6 . .
C65 C66 H66 118.6 . .
C71 N15 C67 118.8(7) . .
C75 C76 C72 118.6(12) . .
C75 C76 H76 120.7 . .
C72 C76 H76 120.7 . .
N15 C67 C68 122.4(9) . .
N15 C67 H67 118.8 . .
C68 C67 H67 118.8 . .
C67 C68 C69 118.4(12) . .
C67 C68 H68 120.8 . .
C69 C68 H68 120.8 . .
C70 C69 C68 120.1(10) . .
C70 C69 H69 119.9 . .
C68 C69 H69 119.9 . .
C69 C70 C71 117.8(9) . .
C69 C70 H70 121.1 . .
C71 C70 H70 121.1 . .
N15 C71 C70 122.3(9) . .
N15 C71 C72 117.1(7) . .
C70 C71 C72 120.4(8) . .
N16 C72 C76 122.1(10) . .
N16 C72 C71 118.1(6) . .
C76 C72 C71 119.8(8) . .
C72 N16 C73 117.3(9) . .
C74 C73 N16 125.4(15) . .
C74 C73 H73 117.3 . .
N16 C73 H73 117.3 . .
C73 C74 C75 116.1(13) . .
C73 C74 H74 122 . .
C75 C74 H74 122 . .
C76 C75 C74 120.5(10) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na1 O4A . 2.312(5)
Na1 O4B . 2.366(5)
Na1 O3C . 2.407(4)
Na1 O4C . 2.477(4)
Na1 O7A . 2.492(5)
Na1 O3B . 2.508(4)
Na2 O2C . 2.413(4)
Na2 O2B 2_655 2.421(4)
Na2 O2A 1_554 2.428(3)
Na2 O1A 1_554 2.432(4)
Na2 O1B 2_655 2.441(4)
Na2 O1C . 2.450(3)
O1C C1C . 1.236(6)
O2C C2C . 1.227(5)
O3C C4C . 1.226(6)
O4C C5C . 1.230(5)
O5C N1C . 1.208(6)
O6C N1C . 1.252(7)
O7C N2C . 1.207(7)
O8C N2C . 1.195(7)
N1C C3C . 1.444(5)
N2C C6C . 1.452(6)
C1C C6C . 1.426(5)
C1C C2C . 1.551(5)
C2C C3C . 1.423(6)
C3C C4C . 1.428(5)
C4C C5C . 1.557(6)
C5C C6C . 1.413(6)
O1A C1A . 1.226(5)
O2A C2A . 1.233(5)
O3A C4A . 1.243(6)
O4A C5A . 1.230(6)
O5A N1A . 1.399(13)
O5A1 N1A . 1.087(17)
O6A N1A . 0.992(15)
O6A1 N1A . 1.281(18)
O7A N2A . 1.189(7)
O8A N2A . 1.341(13)
O8A1 N2A . 1.318(10)
N1A C3A . 1.456(7)
N2A C6A . 1.432(6)
C1A C6A . 1.418(6)
C1A C2A . 1.551(6)
C2A C3A . 1.415(5)
C3A C4A . 1.389(6)
C4A C5A . 1.547(6)
C5A C6A . 1.417(6)
O1B C1B . 1.227(5)
O2B C2B . 1.228(5)
O3B C4B . 1.227(5)
O4B C5B . 1.228(6)
O5B N1B . 1.216(7)
O6B N1B . 1.222(7)
O7B N2B . 1.259(7)
O8B N2B . 1.185(7)
N1B C3B . 1.447(5)
N2B C6B . 1.445(5)
C1B C6B . 1.417(6)
C1B C2B . 1.557(5)
C2B C3B . 1.419(6)
C3B C4B . 1.417(6)
C4B C5B . 1.547(5)
C5B C6B . 1.414(6)
Fe1 N6 . 1.962(3)
Fe1 N7 . 1.966(3)
Fe1 N3 . 1.972(3)
Fe1 N4 . 1.973(3)
Fe1 N8 . 1.974(3)
Fe1 N5 . 1.981(3)
N3 C7 . 1.336(5)
N3 C11 . 1.352(5)
N4 C16 . 1.344(5)
N4 C12 . 1.345(5)
N5 C17 . 1.334(5)
N5 C21 . 1.348(5)
N6 C26 . 1.338(5)
N6 C22 . 1.355(5)
N7 C27 . 1.347(5)
N7 C31 . 1.348(5)
N8 C32 . 1.347(5)
N8 C36 . 1.348(5)
C7 C8 . 1.383(6)
C7 H7 . 0.93
C8 C9 . 1.375(9)
C8 H8 . 0.93
C9 C10 . 1.361(9)
C9 H9 . 0.93
C10 C11 . 1.388(6)
C10 H10 . 0.93
C11 C12 . 1.476(6)
C12 C13 . 1.387(6)
C13 C14 . 1.369(8)
C13 H13 . 0.93
C14 C15 . 1.374(8)
C14 H14 . 0.93
C15 C16 . 1.386(6)
C15 H15 . 0.93
C16 H16 . 0.93
C17 C18 . 1.382(6)
C17 H17 . 0.93
C18 C19 . 1.361(10)
C18 H18 . 0.93
C19 C20 . 1.394(10)
C19 H19 . 0.93
C20 C21 . 1.385(6)
C20 H20 . 0.93
C21 C22 . 1.472(6)
C22 C23 . 1.382(7)
C23 C24 . 1.389(10)
C23 H23 . 0.93
C24 C25 . 1.343(10)
C24 H24 . 0.93
C25 C26 . 1.385(7)
C25 H25 . 0.93
C26 H26 . 0.93
C27 C28 . 1.377(7)
C27 H27 . 0.93
C28 C29 . 1.375(9)
C28 H28 . 0.93
C29 C30 . 1.373(8)
C29 H29 . 0.93
C30 C31 . 1.386(6)
C30 H30 . 0.93
C31 C32 . 1.466(5)
C32 C33 . 1.377(6)
C33 C34 . 1.392(8)
C33 H33 . 0.93
C34 C35 . 1.365(9)
C34 H34 . 0.93
C35 C36 . 1.383(6)
C35 H35 . 0.93
C36 H36 . 0.93
Fe2 N12 . 1.970(3)
Fe2 N14 . 1.975(3)
Fe2 N10 . 1.975(3)
Fe2 N9 . 1.975(3)
Fe2 N11 . 1.979(3)
Fe2 N13 . 1.985(3)
N9 C37 . 1.341(5)
N9 C41 . 1.357(5)
N10 C46 . 1.347(5)
N10 C42 . 1.353(5)
N11 C47 . 1.339(5)
N11 C51 . 1.364(5)
N12 C56 . 1.344(5)
N12 C52 . 1.349(5)
N13 C61 . 1.350(5)
N13 C57 . 1.354(5)
N14 C66 . 1.350(5)
N14 C62 . 1.355(5)
C37 C38 . 1.382(6)
C37 H37 . 0.93
C38 C39 . 1.384(6)
C38 H38 . 0.93
C39 C40 . 1.376(6)
C39 H39 . 0.93
C40 C41 . 1.395(6)
C40 H40 . 0.93
C41 C42 . 1.465(6)
C42 C43 . 1.398(5)
C43 C44 . 1.379(8)
C43 H43 . 0.93
C44 C45 . 1.384(9)
C44 H44 . 0.93
C45 C46 . 1.383(6)
C45 H45 . 0.93
C46 H46 . 0.93
C47 C48 . 1.387(6)
C47 H47 . 0.93
C48 C49 . 1.372(8)
C48 H48 . 0.93
C49 C50 . 1.366(8)
C49 H49 . 0.93
C50 C51 . 1.385(6)
C50 H50 . 0.93
C51 C52 . 1.473(6)
C52 C53 . 1.392(5)
C53 C54 . 1.370(7)
C53 H53 . 0.93
C54 C55 . 1.380(8)
C54 H54 . 0.93
C55 C56 . 1.390(5)
C55 H55 . 0.93
C56 H56 . 0.93
C57 C58 . 1.383(6)
C57 H57 . 0.93
C58 C59 . 1.376(8)
C58 H58 . 0.93
C59 C60 . 1.380(7)
C59 H59 . 0.93
C60 C61 . 1.382(6)
C60 H60 . 0.93
C61 C62 . 1.484(5)
C62 C63 . 1.374(6)
C63 C64 . 1.389(8)
C63 H63 . 0.93
C64 C65 . 1.373(8)
C64 H64 . 0.93
C65 C66 . 1.385(6)
C65 H65 . 0.93
C66 H66 . 0.93
N15 C71 . 1.336(11)
N15 C67 . 1.336(15)
C76 C75 . 1.34(2)
C76 C72 . 1.400(10)
C76 H76 . 0.93
C67 C68 . 1.361(16)
C67 H67 . 0.93
C68 C69 . 1.380(15)
C68 H68 . 0.93
C69 C70 . 1.370(16)
C69 H69 . 0.93
C70 C71 . 1.381(11)
C70 H70 . 0.93
C71 C72 . 1.463(13)
C72 N16 . 1.320(12)
N16 C73 . 1.350(15)
C73 C74 . 1.333(18)
C73 H73 . 0.93
C74 C75 . 1.42(2)
C74 H74 . 0.93
C75 H75 . 0.93
O9 H9A . 0.97
O9 H9B . 0.79
O10 H10A . 1.00
O10 H10B . 1.02
O11 H11A . 0.97
O11 H11B . 0.97
O12 H12A . 0.97
O12 H12B . 0.98
O13 H13A . 0.92
O13 H13B . 0.96
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
_geom_hbond_publ_flag
C7 H7 N8 0.93 2.59 3.113(5) 115.7 . yes
C16 H16 N5 0.93 2.58 3.100(5) 115.7 . yes
C17 H17 O5A^a 0.93 2.55 3.271(14) 134.9 2_545 yes
C17 H17 N7 0.93 2.55 3.061(5) 114.6 . yes
C23 H23 O7A 0.93 2.59 3.473(7) 157.7 1_454 yes
C23 H23 O8A^a 0.93 2.6 3.080(11) 112.4 1_454 yes
C26 H26 N3 0.93 2.54 3.052(6) 115.2 . yes
C27 H27 N4 0.93 2.61 3.119(6) 115.1 . yes
C28 H28 O8B 0.93 2.59 3.221(7) 125.9 1_455 yes
C36 H36 N6 0.93 2.47 2.982(5) 114.8 . yes
C37 H37 O2C 0.93 2.52 3.279(5) 139.2 1_656 yes
C37 H37 N12 0.93 2.52 3.034(5) 115.3 . yes
C40 H40 O9 0.93 2.6 3.355(8) 138.8 . yes
C43 H43 O7A 0.93 2.58 3.239(6) 128.3 . yes
C46 H46 O2B 0.93 2.47 3.246(5) 141.1 2_656 yes
C46 H46 N13 0.93 2.56 3.078(5) 115.7 . yes
C47 H47 O1A 0.93 2.63 3.327(5) 132.1 . yes
C47 H47 O8A^a 0.93 2.5 3.122(11) 124.6 . yes
C47 H47 N10 0.93 2.53 3.042(5) 115.3 . yes
C48 H48 O8A1^b 0.93 2.55 3.254(10) 132.8 . yes
C53 H53 O10 0.93 2.54 3.364(8) 147.5 1_556 yes
C56 H56 O1B 0.93 2.42 3.123(5) 132 2_756 yes
C56 H56 O8B 0.93 2.66 3.162(7) 114.5 2_756 yes
C56 H56 N14 0.93 2.53 3.045(5) 115.1 . yes
C57 H57 O8C 0.93 2.66 3.258(8) 122.8 1_556 yes
C57 H57 N11 0.93 2.51 3.031(5) 115.3 . yes
C66 H66 O6A^a 0.93 2.6 3.136(12) 116.8 1_655 yes
C66 H66 N9 0.93 2.53 3.051(5) 115.4 . yes
C74 H74 O8A1^b 0.93 2.58 3.22(2) 126.4 1_554 yes
O9 H9B O12 0.792(11) 2.44(2) 2.91(2) 119.1(11) . yes
O10 H10A O12 1.005(7) 1.92(3) 2.78(2) 142.2(8) . yes
O10 H10B O4A 1.021(6) 1.901(5) 2.845(8) 152.3(5) 1_655 yes
O11 H11A O3B 0.973(9) 2.197(4) 2.941(8) 132.3(5) . yes
O12 H12A O3A 0.97(2) 2.254(6) 2.926(18) 125.2(12) 1_655 yes
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
_geom_torsion_site_symmetry_1
Na2 O1C C1C C6C -179.5(3) .
Na2 O1C C1C C2C -1.7(5) .
Na2 O2C C2C C3C -178.9(3) .
Na2 O2C C2C C1C 2.9(5) .
O1C C1C C2C O2C -0.7(6) .
C6C C1C C2C O2C 177.2(4) .
O1C C1C C2C C3C -179.1(4) .
C6C C1C C2C C3C -1.2(6) .
O2C C2C C3C C4C -176.7(4) .
C1C C2C C3C C4C 1.5(6) .
O2C C2C C3C N1C -1.1(7) .
C1C C2C C3C N1C 177.1(4) .
O5C N1C C3C C2C 34.6(7) .
O6C N1C C3C C2C -140.8(5) .
O5C N1C C3C C4C -149.5(6) .
O6C N1C C3C C4C 35.1(7) .
Na1 O3C C4C C3C -168.4(3) .
Na1 O3C C4C C5C 13.9(5) .
C2C C3C C4C O3C -179.9(4) .
N1C C3C C4C O3C 4.5(7) .
C2C C3C C4C C5C -2.3(6) .
N1C C3C C4c C5C -177.9(4) .
Na1 O4C C5C C6C 165.6(3) .
Na1 O4C C5C C4C -14.9(5) .
O3C C4C C5C O4C 1.1(6) .
C3C C4C C5C O4C -176.7(4) .
O3C C4C C5C C6C -179.3(4) .
C3C C4C C5C C6C 2.8(6) .
O4C C5C C6C C1C 176.7(4) .
C4C C5C C6C C1C -2.8(6) .
O4C C5C C6C N2C -2.8(7) .
C4C C5C C6C N2C 177.8(4) .
O1C C1C C6C C5C 179.7(4) .
C2C C1C C6C C5C 1.9(6) .
O1C C1C C6C N2C -0.8(7) .
C2C C1C C6C N2C -178.6(4) .
O8C N2C C6C C5C 138.2(7) .
O7C N2C C6C C5C -45.7(8) .
O8C N2C C6C C1C -41.3(8) .
O7C N2C C6C C1C 134.8(6) .
Na1 O7A N2A O8A1 151.7(9) .
Na1 O7A N2A O8A -130.4(10) .
Na1 O7A N2A C6A 4.3(15) .
Na2 O1A C1A C6A -169.1(3) 1_556
Na2 O1A C1A C2A 11.4(5) 1_556
Na2 O2A C2A C3A 176.8(4) 1_556
Na2 O2A C2A C1A -4.5(5) 1_556
O1A C1A C2A O2A -4.6(6) .
C6A C1A C2A O2A 175.9(4) .
O1A C1A C2A C3A 174.3(4) .
C6A C1A C2A C3A -5.3(6) .
O2A C2A C3A C4A -171.7(5) .
C1A C2A C3A C4A 9.6(7) .
O2A C2A C3A N1A 0.5(8) .
C1A C2A C3A N1A -178.2(5) .
O6A N1A C3A C4A 132.2(18) .
O5A1 N1A C3A C4A -118(3) .
O6A1 N1A C3A C4A 76.5(19) .
O5A N1A C3A C4A -65.3(9) .
O6A N1A C3A C2A -41(2) .
O5A1 N1A C3A C2A 69(3) .
O6A1 N1A C3A C2A -96.3(18) .
O5A N1A C3A C2A 121.8(8) .
C2A C3A C4A O3A 170.4(6) .
N1A C3A C4A O3A -1.9(10) .
C2A C3A C4A C5A -7.9(8) .
N1A C3A C4A C5A 179.8(5) .
Na1 O4A C5A C6A -18.3(12) .
Na1 O4A C5A C4A 162.5(6) .
O3A C4A C5A O4A 2.7(8) .
C3A C4A C5A O4A -178.8(6) .
O3A C4A C5A C6A -176.6(5) .
C3A C4A C5A C6A 1.9(7) .
O4A C5A C6A C1A -177.4(6) .
C4A C5A C6A C1A 1.8(7) .
O4A C5A C6A N2A 3.1(9) .
C4A C5A C6A N2A -177.7(5) .
O1A C1A C6A C5A -179.6(5) .
C2A C1A C6A C5A -0.1(7) .
O1A C1A C6A N2A 0.0(8) .
C2A C1A C6A N2A 179.4(5) .
O7A N2A C6A C5A 2.6(11) .
O8A1 N2A C6A C5A -143.2(8) .
O8A N2A C6A C5A 136.3(9) .
O7A N2A C6A C1A -177.0(7) .
O8A1 N2A C6A C1A 37.2(10) .
O8A N2A C6A C1A -43.3(10) .
Na2 O1B C1B C6B 177.4(3) 2_645
Na2 O1B C1B C2B -1.6(5) 2_645
Na2 O2B C2B C3B -174.2(3) 2_645
Na2 O2B C2B C1B 7.7(4) 2_645
O1B C1B C2B O2B -4.0(5) .
C6B C1B C2B O2B 177.0(3) .
O1B C1B C2B C3B 177.7(4) .
C6B C1B C2B C3B -1.3(5) .
O2B C2B C3B C4B -177.9(4) .
C1B C2B C3B C4B 0.2(5) .
O2B C2B C3B N1B 4.8(6) .
C1B C2B C3B N1B -177.1(3) .
O5B N1B C3B C4B -143.6(5) .
O6B N1B C3B C4B 39.0(6) .
O5B N1B C3B C2B 33.9(7) .
O6B N1B C3B C2B -143.6(5) .
Na1 O3B C4B C3B 177.5(3) .
Na1 O3B C4B C5B -0.7(5) .
C2B C3B C4B O3B -176.1(4) .
N1B C3B C4B O3B 1.2(6) .
C2B C3B C4B C5B 2.1(5) .
N1B C3B C4B C5B 179.3(4) .
Na1 O4B C5B C6B -170.4(4) .
Na1 O4B C5B C4B 10.8(8) .
O3B C4B C5B O4B -6.0(7) .
C3B C4B C5B O4B 175.6(5) .
O3B C4B C5B C6B 175.1(4) .
C3B C4B C5B C6B -3.3(6) .
O4B C5B C6B C1B -176.5(6) .
C4B C5B C6B C1B 2.3(6) .
O4B C5B C6B N2B 5.1(8) .
C4B C5B C6B N2B -176.2(4) .
O1B C1B C6B C5B -178.9(4) .
C2B C1B C6B C5B 0.0(6) .
O1B C1B C6B N2B -0.5(7) .
C2B C1B C6B N2B 178.4(3) .
O8B N2B C6B C5B -162.2(5) .
O7B N2B C6B C5B 27.4(6) .
O8B N2B C6B C1B 19.3(7) .
O7B N2B C6B C1B -151.2(5) .
C11 N3 C7 C8 -1.3(7) .
Fe1 N3 C7 C8 179.0(4) .
N3 C7 C8 C9 2.2(8) .
C7 C8 C9 C10 -1.1(8) .
C8 C9 C10 C11 -0.7(8) .
C7 N3 C11 C10 -0.6(6) .
Fe1 N3 C11 C10 179.1(3) .
C7 N3 C11 C12 178.0(4) .
Fe1 N3 C11 C12 -2.3(4) .
C9 C10 C11 N3 1.6(7) .
C9 C10 C11 C12 -176.8(4) .
C16 N4 C12 C13 -1.7(6) .
Fe1 N4 C12 C13 175.0(3) .
C16 N4 C12 C11 -179.2(4) .
Fe1 N4 C12 C11 -2.5(4) .
N3 C11 C12 N4 3.1(5) .
C10 C11 C12 N4 -178.4(4) .
N3 C11 C12 C13 -174.3(4) .
C10 C11 C12 C13 4.2(7) .
N4 C12 C13 C14 2.1(7) .
C11 C12 C13 C14 179.3(4) .
C12 C13 C14 C15 -1.3(7) .
C13 C14 C15 C16 0.1(8) .
C12 N4 C16 C15 0.5(6) .
Fe1 N4 C16 C15 -175.8(4) .
C14 C15 C16 N4 0.3(8) .
C21 N5 C17 C18 -0.4(6) .
Fe1 N5 C17 C18 -175.2(4) .
N5 C17 C18 C19 0.1(8) .
C17 C18 C19 C20 0.0(9) .
C18 C19 C20 C21 0.2(9) .
C17 N5 C21 C20 0.7(6) .
Fe1 N5 C21 C20 176.0(4) .
C17 N5 C21 C22 -178.2(3) .
Fe1 N5 C21 C22 -2.8(4) .
C19 C20 C21 N5 -0.5(7) .
C19 C20 C21 C22 178.2(5) .
C26 N6 C22 C23 1.3(6) .
Fe1 N6 C22 C23 -172.9(4) .
C26 N6 C22 C21 178.7(3) .
Fe1 N6 C22 C21 4.4(4) .
N5 C21 C22 N6 -1.0(5) .
C20 C21 C22 N6 -179.8(4) .
N5 C21 C22 C23 176.2(4) .
C20 C21 C22 C23 -2.6(7) .
N6 C22 C23 C24 0.0(8) .
C21 C22 C23 C24 -177.1(5) .
C22 C23 C24 C25 -1.5(10) .
C23 C24 C25 C26 1.7(10) .
C22 N6 C26 C25 -1.2(7) .
Fe1 N6 C26 C25 172.3(4) .
C24 C25 C26 N6 -0.4(9) .
C31 N7 C27 C28 0.6(6) .
Fe1 N7 C27 C28 -178.2(3) .
N7 C27 C28 C29 1.5(7) .
C27 C28 C29 C30 -1.7(8) .
C28 C29 C30 C31 -0.2(8) .
C27 N7 C31 C30 -2.5(5) .
Fe1 N7 C31 C30 176.4(3) .
C27 N7 C31 C32 177.6(3) .
Fe1 N7 C31 C32 -3.5(4) .
C29 C30 C31 N7 2.4(7) .
C29 C30 C31 C32 -177.8(4) .
C36 N8 C32 C33 -1.1(5) .
Fe1 N8 C32 C33 172.0(3) .
C36 N8 C32 C31 179.9(3) .
Fe1 N8 C32 C31 -7.0(4) .
N7 C31 C32 N8 6.9(4) .
C30 C31 C32 N8 -173.0(4) .
N7 C31 C32 C33 -172.1(4) .
C30 C31 C32 C33 8.0(6) .
N8 C32 C33 C34 1.9(6) .
C31 C32 C33 C34 -179.2(4) .
C32 C33 C34 C35 -1.6(7) .
C33 C34 C35 C36 0.6(7) .
C32 N8 C36 C35 0.0(5) .
Fe1 N8 C36 C35 -172.2(3) .
C34 C35 C36 N8 0.2(7) .
C41 N9 C37 C38 -1.6(6) .
Fe2 N9 C37 C38 179.4(3) .
N9 C37 C38 C39 1.5(7) .
C37 C38 C39 C40 0.3(7) .
C38 C39 C40 C41 -1.8(7) .
C37 N9 C41 C40 0.0(6) .
Fe2 N9 C41 C40 179.1(4) .
C37 N9 C41 C42 180.0(3) .
Fe2 N9 C41 C42 -1.0(4) .
C39 C40 C41 N9 1.8(7) .
C39 C40 C41 C42 -178.2(4) .
C46 N10 C42 C43 -0.9(6) .
Fe2 N10 C42 C43 177.0(3) .
C46 N10 C42 C41 -179.9(4) .
Fe2 N10 C42 C41 -2.1(4) .
N9 C41 C42 N10 2.0(5) .
C40 C41 C42 N10 -178.0(4) .
N9 C41 C42 C43 -177.1(4) .
C40 C41 C42 C43 2.9(7) .
N10 C42 C43 C44 0.2(7) .
C41 C42 C43 C44 179.2(5) .
C42 C43 C44 C45 1.0(8) .
C43 C44 C45 C46 -1.4(8) .
C42 N10 C46 C45 0.4(6) .
Fe2 N10 C46 C45 -177.2(3) .
C44 C45 C46 N10 0.8(7) .
C51 N11 C47 C48 -0.4(7) .
Fe2 N11 C47 C48 -176.3(4) .
N11 C47 C48 C49 -0.2(8) .
C47 C48 C49 C50 -0.4(9) .
C48 C49 C50 C51 1.7(9) .
C47 N11 C51 C50 1.7(6) .
Fe2 N11 C51 C50 178.1(4) .
C47 N11 C51 C52 -178.0(3) .
Fe2 N11 C51 C52 -1.6(4) .
C49 C50 C51 N11 -2.4(8) .
C49 C50 C51 C52 177.3(5) .
C56 N12 C52 C53 2.0(5) .
Fe2 N12 C52 C53 -178.3(3) .
C56 N12 C52 C51 -178.0(3) .
Fe2 N12 C52 C51 1.8(4) .
N11 C51 C52 N12 -0.1(5) .
C50 C51 C52 N12 -179.8(4) .
N11 C51 C52 C53 179.9(4) .
C50 C51 C52 C53 0.2(7) .
N12 C52 C53 C54 -0.3(7) .
C51 C52 C53 C54 179.6(4) .
C52 C53 C54 C55 -1.8(7) .
C53 C54 C55 C56 2.2(7) .
C52 N12 C56 C55 -1.6(6) .
Fe2 N12 C56 C55 178.7(3) .
C54 C55 C56 N12 -0.5(7) .
C61 N13 C57 C58 -0.4(6) .
Fe2 N13 C57 C58 178.7(3) .
N13 C57 C58 C59 -1.0(7) .
C57 C58 C59 C60 1.3(7) .
C58 C59 C60 C61 -0.3(7) .
C57 N13 C61 C60 1.4(5) .
Fe2 N13 C61 C60 -177.7(3) .
C57 N13 C61 C62 -179.9(3) .
Fe2 N13 C61 C62 0.9(4) .
C59 C60 C61 N13 -1.1(6) .
C59 C60 C61 C62 -179.6(4) .
C66 N14 C62 C63 2.2(5) .
Fe2 N14 C62 C63 -178.5(3) .
C66 N14 C62 C61 -177.7(3) .
Fe2 N14 C62 C61 1.6(4) .
N13 C61 C62 N14 -1.6(5) .
C60 C61 C62 N14 177.0(4) .
N13 C61 C62 C63 178.5(4) .
C60 C61 C62 C63 -2.9(6) .
N14 C62 C63 C64 -2.5(7) .
C61 C62 C63 C64 177.4(4) .
C62 C63 C64 C65 1.0(7) .
C63 C64 C65 C66 0.6(7) .
C62 N14 C66 C65 -0.5(6) .
Fe2 N14 C66 C65 -179.7(3) .
C64 C65 C66 N14 -0.9(7) .
C71 N15 C67 C68 1.6(18) .
N15 C67 C68 C69 -2(2) .
C67 C68 C69 C70 3(3) .
C68 C69 C70 C71 -5(2) .
C67 N15 C71 C70 -3.0(15) .
C67 N15 C71 C72 -178.0(9) .
C69 C70 C71 N15 4.5(18) .
C69 C70 C71 C72 179.4(11) .
C75 C76 C72 N16 -2.6(13) .
C75 C76 C72 C71 178.7(8) .
N15 C71 C72 N16 163.6(7) .
C70 C71 C72 N16 -11.5(11) .
N15 C71 C72 C76 -17.5(10) .
C70 C71 C72 C76 167.3(9) .
C76 C72 N16 C73 2.4(13) .
C71 C72 N16 C73 -178.8(9) .
C72 N16 C73 C74 -2.5(19) .
N16 C73 C74 C75 3(2) .
C72 C76 C75 C74 2.7(17) .
C73 C74 C75 C76 -2.6(19) .
