#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:38:38 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302280.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_4302280
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Xu, Yi-Fan'
'Kang, Ling-Chen'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 A Family of Polynuclear Clusters Containing Cyano-Bridged T-Shaped
 FeIII₃MII (M = Cu, Co, Mn) Metal Cores: Syntheses, Structures,
 and Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5073
_journal_page_last               5080
_journal_paper_doi               10.1021/ic8023524
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C156 H150 B6 Cu2 Fe6 N58 Na2 O17'
_chemical_formula_weight         3682.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.354(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.093(2)
_cell_length_b                   26.871(5)
_cell_length_c                   23.298(4)
_cell_measurement_reflns_used    1274
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.23
_cell_volume                     8823(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46866
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         17260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+4.3401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                12635
_reflns_number_total             17260
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338584
_cod_data_source_file            ic8023524_si_002_4.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
B1 B 0.1759(2) 0.75141(12) 0.42306(13) 0.0379(8) Uani 1 1 d . . .
H1 H 0.1716 0.7877 0.4198 0.045 Uiso 1 1 d R . .
B2 B 0.2617(2) 0.57030(13) 0.02991(15) 0.0426(8) Uani 1 1 d . . .
H2 H 0.2623 0.5843 -0.0089 0.051 Uiso 1 1 d R . .
B3 B -0.1767(2) 0.23654(12) 0.25149(14) 0.0375(7) Uani 1 1 d . . .
H3 H -0.1711 0.2003 0.2490 0.045 Uiso 1 1 d R . .
C1 C 0.30293(18) 0.59636(9) 0.44017(12) 0.0346(6) Uani 1 1 d . . .
C2 C 0.1425(2) 0.58830(10) 0.37895(12) 0.0392(7) Uani 1 1 d . . .
C3 C 0.1342(2) 0.59654(10) 0.48930(12) 0.0401(7) Uani 1 1 d . . .
C4 C 0.1604(2) 0.51685(10) 0.19714(12) 0.0424(7) Uani 1 1 d . . .
C5 C 0.3068(2) 0.45946(11) 0.16871(12) 0.0403(7) Uani 1 1 d . . .
C6 C 0.3365(2) 0.55097(11) 0.21341(11) 0.0439(7) Uani 1 1 d . . .
C7 C -0.0950(2) 0.40125(10) 0.26924(13) 0.0423(7) Uani 1 1 d . . .
C8 C -0.2489(2) 0.39621(10) 0.20289(13) 0.0429(7) Uani 1 1 d . . .
C9 C -0.2631(2) 0.39031(10) 0.31063(13) 0.0440(7) Uani 1 1 d . . .
C10 C 0.2955(2) 0.66592(12) 0.32817(12) 0.0428(7) Uani 1 1 d . . .
H10 H 0.3125 0.6339 0.3171 0.051 Uiso 1 1 calc R . .
C11 C 0.3179(2) 0.71089(11) 0.29882(12) 0.0433(7) Uani 1 1 d . . .
C12 C 0.3700(2) 0.72032(11) 0.25079(12) 0.0445(7) Uani 1 1 d . . .
H12 H 0.3979 0.6954 0.2290 0.053 Uiso 1 1 calc R . .
C13 C 0.3778(2) 0.77281(11) 0.23679(12) 0.0454(7) Uani 1 1 d . . .
H13 H 0.4121 0.7813 0.2042 0.054 Uiso 1 1 calc R . .
C14 C 0.3393(2) 0.80999(11) 0.26733(13) 0.0443(7) Uani 1 1 d . . .
H14 H 0.3483 0.8428 0.2559 0.053 Uiso 1 1 calc R . .
C15 C 0.2868(2) 0.79992(11) 0.31517(13) 0.0441(7) Uani 1 1 d . . .
H15 H 0.2583 0.8249 0.3366 0.053 Uiso 1 1 calc R . .
C16 C 0.2788(2) 0.74962(10) 0.32987(13) 0.0407(7) Uani 1 1 d . . .
C17 C 0.28177(19) 0.67924(10) 0.53885(11) 0.0373(6) Uani 1 1 d . . .
H17 H 0.2987 0.6491 0.5557 0.045 Uiso 1 1 calc R . .
C18 C 0.2996(2) 0.72855(11) 0.56199(12) 0.0414(7) Uani 1 1 d . . .
C19 C 0.3452(2) 0.74611(12) 0.61085(12) 0.0448(7) Uani 1 1 d . . .
H19 H 0.3705 0.7242 0.6378 0.054 Uiso 1 1 calc R . .
C20 C 0.3521(2) 0.79670(11) 0.61856(13) 0.0479(8) Uani 1 1 d . . .
H20 H 0.3849 0.8088 0.6504 0.057 Uiso 1 1 calc R . .
C21 C 0.3101(2) 0.83185(12) 0.57867(12) 0.0434(7) Uani 1 1 d . . .
H21 H 0.3142 0.8658 0.5859 0.052 Uiso 1 1 calc R . .
C22 C 0.2642(2) 0.81499(10) 0.53025(13) 0.0420(7) Uani 1 1 d . . .
H22 H 0.2362 0.8368 0.5042 0.050 Uiso 1 1 calc R . .
C23 C 0.26177(19) 0.76268(10) 0.52208(11) 0.0341(6) Uani 1 1 d . . .
C24 C -0.01997(19) 0.66241(11) 0.41875(12) 0.0412(7) Uani 1 1 d . . .
H24 H -0.0426 0.6299 0.4202 0.049 Uiso 1 1 calc R . .
C25 C -0.0773(2) 0.70558(11) 0.41204(12) 0.0423(7) Uani 1 1 d . . .
C26 C -0.1779(2) 0.71541(11) 0.40441(11) 0.0409(7) Uani 1 1 d . . .
H26 H -0.2217 0.6895 0.4030 0.049 Uiso 1 1 calc R . .
C27 C -0.2064(2) 0.76414(11) 0.39941(13) 0.0472(8) Uani 1 1 d . . .
H27 H -0.2707 0.7712 0.3955 0.057 Uiso 1 1 calc R . .
C28 C -0.1404(2) 0.80406(13) 0.39997(13) 0.0511(8) Uani 1 1 d . . .
H28 H -0.1626 0.8365 0.3961 0.061 Uiso 1 1 calc R . .
C29 C -0.0421(2) 0.79577(11) 0.40622(12) 0.0421(7) Uani 1 1 d . . .
H29 H 0.0015 0.8217 0.4058 0.050 Uiso 1 1 calc R . .
C30 C -0.01401(19) 0.74579(10) 0.41319(11) 0.0357(6) Uani 1 1 d . . .
C31 C 0.47011(18) 0.52890(9) 0.11084(12) 0.0350(6) Uani 1 1 d . . .
H31 H 0.4967 0.5157 0.1441 0.042 Uiso 1 1 calc R . .
C32 C 0.5200(2) 0.54414(10) 0.06259(13) 0.0438(7) Uani 1 1 d . . .
C33 C 0.6170(2) 0.54646(10) 0.04950(13) 0.0422(7) Uani 1 1 d . . .
H33 H 0.6630 0.5349 0.0751 0.051 Uiso 1 1 calc R . .
C34 C 0.6407(2) 0.56601(10) -0.00149(13) 0.0457(8) Uani 1 1 d . . .
H34 H 0.7042 0.5692 -0.0114 0.055 Uiso 1 1 calc R . .
C35 C 0.5682(2) 0.58196(10) -0.04070(13) 0.0425(7) Uani 1 1 d . . .
H35 H 0.5873 0.5937 -0.0763 0.051 Uiso 1 1 calc R . .
C36 C 0.4698(2) 0.58120(10) -0.02949(12) 0.0384(7) Uani 1 1 d . . .
H36 H 0.4240 0.5926 -0.0553 0.046 Uiso 1 1 calc R . .
C37 C 0.4482(2) 0.56128(10) 0.02526(12) 0.0394(7) Uani 1 1 d . . .
C38 C 0.13558(19) 0.45959(10) 0.07479(12) 0.0352(6) Uani 1 1 d . . .
H38 H 0.1196 0.4372 0.1036 0.042 Uiso 1 1 calc R . .
C39 C 0.10391(19) 0.45699(10) 0.01861(12) 0.0362(6) Uani 1 1 d . . .
C40 C 0.0400(2) 0.42457(11) -0.01502(12) 0.0434(7) Uani 1 1 d . . .
H40 H 0.0096 0.3975 0.0017 0.052 Uiso 1 1 calc R . .
C41 C 0.02768(19) 0.43573(11) -0.07052(12) 0.0384(7) Uani 1 1 d . . .
H41 H -0.0101 0.4152 -0.0932 0.046 Uiso 1 1 calc R . .
C42 C 0.0689(2) 0.47639(11) -0.09460(14) 0.0477(8) Uani 1 1 d . . .
H42 H 0.0561 0.4824 -0.1332 0.057 Uiso 1 1 calc R . .
C43 C 0.1308(2) 0.51103(11) -0.06537(13) 0.0436(7) Uani 1 1 d . . .
H43 H 0.1581 0.5385 -0.0830 0.052 Uiso 1 1 calc R . .
C44 C 0.1453(2) 0.49898(11) -0.00846(13) 0.0430(7) Uani 1 1 d . . .
C45 C 0.1884(2) 0.63155(10) 0.15760(14) 0.0455(7) Uani 1 1 d . . .
H45 H 0.1789 0.6308 0.1971 0.055 Uiso 1 1 calc R . .
C46 C 0.1690(2) 0.67359(11) 0.12230(11) 0.0408(7) Uani 1 1 d . . .
C47 C 0.1289(2) 0.72108(10) 0.12898(13) 0.0467(8) Uani 1 1 d . . .
H47 H 0.1079 0.7311 0.1649 0.056 Uiso 1 1 calc R . .
C48 C 0.1201(2) 0.75300(11) 0.08294(13) 0.0459(7) Uani 1 1 d . . .
H48 H 0.0959 0.7850 0.0874 0.055 Uiso 1 1 calc R . .
C49 C 0.1483(2) 0.73592(11) 0.03042(13) 0.0425(7) Uani 1 1 d . . .
H49 H 0.1437 0.7573 -0.0009 0.051 Uiso 1 1 calc R . .
C50 C 0.1843(2) 0.68724(10) 0.02115(12) 0.0394(7) Uani 1 1 d . . .
H50 H 0.2014 0.6763 -0.0152 0.047 Uiso 1 1 calc R . .
C51 C 0.19274(19) 0.65676(9) 0.06912(11) 0.0335(6) Uani 1 1 d . . .
C52 C -0.07078(19) 0.32875(11) 0.15844(12) 0.0384(7) Uani 1 1 d . . .
H52 H -0.0601 0.3615 0.1473 0.046 Uiso 1 1 calc R . .
C53 C -0.03399(19) 0.28677(12) 0.13152(12) 0.0418(7) Uani 1 1 d . . .
C54 C 0.02263(19) 0.27834(12) 0.08168(12) 0.0413(7) Uani 1 1 d . . .
H54 H 0.0486 0.3043 0.0606 0.050 Uiso 1 1 calc R . .
C55 C 0.0360(2) 0.22956(12) 0.06714(14) 0.0499(8) Uani 1 1 d . . .
H55 H 0.0712 0.2232 0.0343 0.060 Uiso 1 1 calc R . .
C56 C 0.0025(2) 0.18943(13) 0.09632(14) 0.0488(8) Uani 1 1 d . . .
H56 H 0.0176 0.1578 0.0831 0.059 Uiso 1 1 calc R . .
C57 C -0.0535(2) 0.19386(11) 0.14513(13) 0.0465(8) Uani 1 1 d . . .
H57 H -0.0780 0.1670 0.1655 0.056 Uiso 1 1 calc R . .
C58 C -0.0688(2) 0.24592(11) 0.16031(12) 0.0400(7) Uani 1 1 d . . .
C59 C -0.0948(2) 0.31931(11) 0.36539(12) 0.0423(7) Uani 1 1 d . . .
H59 H -0.0902 0.3507 0.3820 0.051 Uiso 1 1 calc R . .
C60 C -0.0541(2) 0.27437(12) 0.38800(13) 0.0453(7) Uani 1 1 d . . .
C61 C 0.0030(2) 0.26565(11) 0.43723(12) 0.0428(7) Uani 1 1 d . . .
H61 H 0.0184 0.2903 0.4637 0.051 Uiso 1 1 calc R . .
C62 C 0.0347(2) 0.21537(11) 0.44233(12) 0.0455(7) Uani 1 1 d . . .
H62 H 0.0731 0.2068 0.4734 0.055 Uiso 1 1 calc R . .
C63 C 0.0101(2) 0.17815(12) 0.40226(13) 0.0480(8) Uani 1 1 d . . .
H63 H 0.0349 0.1464 0.4076 0.058 Uiso 1 1 calc R . .
C64 C -0.0487(2) 0.18635(11) 0.35551(13) 0.0464(8) Uani 1 1 d . . .
H64 H -0.0662 0.1612 0.3302 0.056 Uiso 1 1 calc R . .
C65 C -0.0806(2) 0.23687(10) 0.34924(12) 0.0385(7) Uani 1 1 d . . .
C66 C -0.3944(2) 0.31030(10) 0.24158(12) 0.0386(7) Uani 1 1 d . . .
H66 H -0.4248 0.3410 0.2410 0.046 Uiso 1 1 calc R . .
C67 C -0.4402(2) 0.26370(11) 0.23534(12) 0.0396(7) Uani 1 1 d . . .
C68 C -0.5345(2) 0.24754(11) 0.22643(12) 0.0420(7) Uani 1 1 d . . .
H68 H -0.5832 0.2706 0.2224 0.050 Uiso 1 1 calc R . .
C69 C -0.5544(2) 0.19626(11) 0.22366(12) 0.0441(7) Uani 1 1 d . . .
H69 H -0.6164 0.1853 0.2186 0.053 Uiso 1 1 calc R . .
C70 C -0.4799(2) 0.16173(12) 0.22861(13) 0.0487(8) Uani 1 1 d . . .
H70 H -0.4930 0.1279 0.2264 0.058 Uiso 1 1 calc R . .
C71 C -0.3860(2) 0.17770(10) 0.23679(11) 0.0381(7) Uani 1 1 d . . .
H71 H -0.3371 0.1546 0.2400 0.046 Uiso 1 1 calc R . .
C72 C -0.3665(2) 0.22937(10) 0.24009(11) 0.0382(7) Uani 1 1 d . . .
C73 C -0.1554(2) 0.53629(12) 0.25727(15) 0.0545(9) Uani 1 1 d . . .
H73 H -0.1351 0.5285 0.2204 0.065 Uiso 1 1 calc R . .
C74 C -0.3026(2) 0.58322(12) 0.30379(14) 0.0584(9) Uani 1 1 d . . .
H74A H -0.2803 0.5754 0.3417 0.088 Uiso 1 1 d R . .
H74B H -0.3703 0.5796 0.3022 0.088 Uiso 1 1 d R . .
H74C H -0.2859 0.6169 0.2946 0.088 Uiso 1 1 d R . .
C75 C -0.3272(3) 0.52703(13) 0.21717(15) 0.0630(10) Uani 1 1 d . . .
H75A H -0.3407 0.5517 0.1885 0.095 Uiso 1 1 d R . .
H75B H -0.3848 0.5178 0.2361 0.095 Uiso 1 1 d R . .
H75C H -0.2999 0.4982 0.1993 0.095 Uiso 1 1 d R . .
C76 C 0.2233(2) 0.43774(13) 0.31843(14) 0.0568(9) Uani 1 1 d . . .
H76 H 0.2532 0.4598 0.2936 0.068 Uiso 1 1 calc R . .
C77 C 0.3616(2) 0.37241(11) 0.31699(14) 0.0513(8) Uani 1 1 d . . .
H77A H 0.4026 0.3655 0.3491 0.077 Uiso 1 1 d R . .
H77B H 0.3892 0.3980 0.2938 0.077 Uiso 1 1 d R . .
H77C H 0.3537 0.3428 0.2945 0.077 Uiso 1 1 d R . .
C78 C 0.2106(2) 0.35564(12) 0.37600(13) 0.0550(8) Uani 1 1 d . . .
H78A H 0.1977 0.3250 0.3562 0.082 Uiso 1 1 d R . .
H78B H 0.1519 0.3716 0.3856 0.082 Uiso 1 1 d R . .
H78C H 0.2458 0.3487 0.4105 0.082 Uiso 1 1 d R . .
Fe1 Fe 0.18988(3) 0.636232(14) 0.432244(16) 0.03111(9) Uani 1 1 d . . .
Fe2 Fe 0.26422(3) 0.525711(14) 0.148760(18) 0.03840(10) Uani 1 1 d . . .
Fe3 Fe -0.19500(3) 0.352731(13) 0.257959(16) 0.03252(9) Uani 1 1 d . . .
Cu1 Cu 0.03991(3) 0.493924(12) 0.309307(16) 0.04193(9) Uani 1 1 d . . .
N1 N 0.24716(16) 0.67796(8) 0.37331(9) 0.0357(5) Uani 1 1 d . . .
N2 N 0.23557(16) 0.72878(8) 0.37482(10) 0.0395(6) Uani 1 1 d . . .
N3 N 0.23703(16) 0.68527(8) 0.48938(9) 0.0350(5) Uani 1 1 d . . .
N4 N 0.22331(15) 0.73587(8) 0.47785(9) 0.0337(5) Uani 1 1 d . . .
N5 N 0.07147(16) 0.67550(8) 0.42275(10) 0.0375(5) Uani 1 1 d . . .
N6 N 0.07720(16) 0.72669(8) 0.41919(10) 0.0379(5) Uani 1 1 d . . .
N7 N 0.11002(18) 0.55742(9) 0.34991(10) 0.0457(6) Uani 1 1 d . A .
N8 N 0.37263(17) 0.57158(9) 0.44320(11) 0.0466(6) Uani 1 1 d . B .
N9 N 0.09788(19) 0.57282(10) 0.52402(11) 0.0549(7) Uani 1 1 d . . .
N10 N 0.37815(19) 0.56501(9) 0.25197(11) 0.0530(7) Uani 1 1 d . . .
N11 N 0.09843(18) 0.51066(9) 0.23053(10) 0.0484(6) Uani 1 1 d . A .
N12 N 0.33581(17) 0.41953(9) 0.17885(10) 0.0437(6) Uani 1 1 d . . .
N13 N 0.22092(16) 0.59431(8) 0.12815(9) 0.0339(5) Uani 1 1 d . . .
N14 N 0.22375(16) 0.60892(8) 0.07314(10) 0.0364(5) Uani 1 1 d . . .
N15 N 0.37601(16) 0.53657(7) 0.10128(10) 0.0354(5) Uani 1 1 d . . .
N16 N 0.36244(16) 0.55674(8) 0.04918(10) 0.0381(5) Uani 1 1 d . . .
N17 N 0.19283(15) 0.49916(8) 0.08161(9) 0.0353(5) Uani 1 1 d . . .
N18 N 0.19810(15) 0.52389(8) 0.03205(9) 0.0364(5) Uani 1 1 d . . .
N19 N -0.12211(14) 0.31488(8) 0.20143(9) 0.0307(5) Uani 1 1 d . . .
N20 N -0.12181(16) 0.26333(8) 0.20326(9) 0.0353(5) Uani 1 1 d . . .
N21 N -0.30145(16) 0.30373(8) 0.24838(10) 0.0376(5) Uani 1 1 d . . .
N22 N -0.28001(17) 0.25410(8) 0.24651(10) 0.0399(6) Uani 1 1 d . . .
N23 N -0.13995(16) 0.30877(8) 0.31711(9) 0.0337(5) Uani 1 1 d . . .
N24 N -0.13236(16) 0.25744(8) 0.30697(9) 0.0362(5) Uani 1 1 d . . .
N25 N -0.03636(18) 0.42937(8) 0.27779(10) 0.0442(6) Uani 1 1 d . A .
N26 N -0.28132(19) 0.42200(10) 0.16851(11) 0.0529(7) Uani 1 1 d . . .
N27 N -0.30602(19) 0.41248(10) 0.34344(11) 0.0527(7) Uani 1 1 d . . .
N28 N -0.25725(19) 0.54823(9) 0.26097(11) 0.0487(6) Uani 1 1 d . . .
N29 N 0.26756(18) 0.38927(9) 0.33814(10) 0.0461(6) Uani 1 1 d . . .
Na1 Na 0.48421(8) 0.51278(4) 0.42816(5) 0.0439(3) Uani 1 1 d . . .
O1 O 0.14724(15) 0.44487(7) 0.33761(8) 0.0439(5) Uani 1 1 d . A .
O3 O -0.09366(15) 0.53481(7) 0.29308(9) 0.0446(5) Uani 1 1 d . A .
O2 O -0.0324(8) 0.4711(5) 0.3903(4) 0.061(3) Uani 0.50 1 d P A 1
H2A H -0.0093 0.4435 0.4027 0.073 Uiso 0.50 1 d PR A 1
H2B H -0.0232 0.4941 0.4146 0.073 Uiso 0.50 1 d PR A 1
O4 O 0.5784(5) 0.4459(3) 0.4283(4) 0.055(2) Uani 0.50 1 d P B 1
H4A H 0.6358 0.4564 0.4306 0.066 Uiso 0.50 1 d PR B 1
H4B H 0.5699 0.4294 0.3980 0.066 Uiso 0.50 1 d PR B 1
O5 O 0.3695(5) 0.4593(3) 0.4378(4) 0.0436(16) Uani 0.50 1 d P B 1
H5A H 0.3390 0.4549 0.4678 0.052 Uiso 0.50 1 d PR B 1
H5B H 0.3596 0.4433 0.4073 0.052 Uiso 0.50 1 d PR B 1
O6 O 0.5991(13) 0.5682(7) 0.4185(6) 0.0333(18) Uani 0.50 1 d P B 1
H6A H 0.5971 0.5923 0.3952 0.040 Uiso 0.50 1 d PR B 1
H6B H 0.6460 0.5615 0.4409 0.040 Uiso 0.50 1 d PR B 1
O7 O 0.4807(6) 0.51158(19) 0.3367(3) 0.0519(18) Uani 0.50 1 d P B 1
H7A H 0.4646 0.4825 0.3251 0.062 Uiso 0.50 1 d PR B 1
H7B H 0.4402 0.5331 0.3245 0.062 Uiso 0.50 1 d PR B 1
O8 O 0.5189(17) 0.5568(9) 0.5142(13) 0.057(5) Uani 0.50 1 d P . 1
H8A H 0.5807 0.5727 0.5136 0.068 Uiso 0.50 1 calc PR . 1
H8B H 0.4703 0.5808 0.5239 0.068 Uiso 0.50 1 calc PR . 1
O9 O 0.2095(3) 0.39950(14) 0.49962(18) 0.0510(11) Uani 0.50 1 d P . .
H9A H 0.1601 0.4162 0.5082 0.061 Uiso 0.50 1 d PR . .
H9B H 0.2288 0.3797 0.5255 0.061 Uiso 0.50 1 d PR . .
O2' O 0.0008(8) 0.4755(6) 0.4022(5) 0.061(3) Uani 0.50 1 d P A 2
H2C H -0.0382 0.4969 0.4147 0.073 Uiso 0.50 1 d PR A 2
H2D H -0.0244 0.4464 0.4028 0.073 Uiso 0.50 1 d PR A 2
O4' O 0.6098(5) 0.4621(3) 0.4294(4) 0.0401(15) Uani 0.50 1 d P B 2
H4C H 0.6602 0.4800 0.4300 0.048 Uiso 0.50 1 d PR B 2
H4D H 0.6087 0.4437 0.4002 0.048 Uiso 0.50 1 d PR B 2
O5' O 0.3480(6) 0.4752(3) 0.4457(4) 0.0507(19) Uani 0.50 1 d P B 2
H5C H 0.3306 0.4576 0.4174 0.061 Uiso 0.50 1 d PR B 2
H5D H 0.3054 0.4970 0.4523 0.061 Uiso 0.50 1 d PR B 2
O6' O 0.6137(14) 0.5631(8) 0.4327(7) 0.050(3) Uani 0.50 1 d P B 2
H6C H 0.6226 0.5884 0.4116 0.060 Uiso 0.50 1 d PR B 2
H6D H 0.6519 0.5532 0.4588 0.060 Uiso 0.50 1 d PR B 2
O7' O 0.4878(5) 0.53384(17) 0.3348(3) 0.0401(14) Uani 0.50 1 d P B 2
H7C H 0.4740 0.5082 0.3149 0.048 Uiso 0.50 1 d PR B 2
H7D H 0.4474 0.5570 0.3278 0.048 Uiso 0.50 1 d PR B 2
O8' O 0.5132(15) 0.5570(9) 0.5094(12) 0.046(4) Uani 0.50 1 d P . 2
H8C H 0.4629 0.5809 0.5175 0.055 Uiso 0.50 1 d PR . 2
H8D H 0.5744 0.5742 0.5095 0.055 Uiso 0.50 1 d PR . 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
N4 B1 N2 105.7(2) . . ?
N4 B1 N6 109.1(2) . . ?
N2 B1 N6 106.54(18) . . ?
N4 B1 H1 111.8 . . ?
N2 B1 H1 111.7 . . ?
N6 B1 H1 111.7 . . ?
N16 B2 N18 109.7(2) . . ?
N16 B2 N14 107.1(2) . . ?
N18 B2 N14 108.62(19) . . ?
N16 B2 H2 110.4 . . ?
N18 B2 H2 110.5 . . ?
N14 B2 H2 110.5 . . ?
N22 B3 N24 109.37(18) . . ?
N22 B3 N20 106.3(2) . . ?
N24 B3 N20 103.77(18) . . ?
N22 B3 H3 112.3 . . ?
N24 B3 H3 112.3 . . ?
N20 B3 H3 112.3 . . ?
N8 C1 Fe1 177.9(2) . . ?
N7 C2 Fe1 174.8(2) . . ?
N9 C3 Fe1 178.3(2) . . ?
N11 C4 Fe2 175.9(3) . . ?
N12 C5 Fe2 176.9(2) . . ?
N10 C6 Fe2 178.6(3) . . ?
N25 C7 Fe3 177.7(2) . . ?
N26 C8 Fe3 178.6(2) . . ?
N27 C9 Fe3 178.5(3) . . ?
N1 C10 C11 107.2(2) . . ?
N1 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
C12 C11 C16 120.4(3) . . ?
C12 C11 C10 132.2(3) . . ?
C16 C11 C10 107.3(2) . . ?
C11 C12 C13 114.0(3) . . ?
C11 C12 H12 123.0 . . ?
C13 C12 H12 123.0 . . ?
C14 C13 C12 124.9(3) . . ?
C14 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 115.8(3) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
N2 C16 C11 106.2(2) . . ?
N2 C16 C15 129.3(3) . . ?
C11 C16 C15 124.5(3) . . ?
N3 C17 C18 107.0(2) . . ?
N3 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C19 C18 C23 119.5(3) . . ?
C19 C18 C17 133.9(3) . . ?
C23 C18 C17 106.6(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 116.6(3) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
N4 C23 C18 107.5(2) . . ?
N4 C23 C22 129.2(3) . . ?
C18 C23 C22 123.2(3) . . ?
N5 C24 C25 109.8(2) . . ?
N5 C24 H24 125.1 . . ?
C25 C24 H24 125.1 . . ?
C30 C25 C24 105.5(2) . . ?
C30 C25 C26 118.9(3) . . ?
C24 C25 C26 135.7(3) . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C27 C28 121.9(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 116.0(3) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
N6 C30 C25 107.8(2) . . ?
N6 C30 C29 128.5(2) . . ?
C25 C30 C29 123.7(3) . . ?
N15 C31 C32 108.7(2) . . ?
N15 C31 H31 125.7 . . ?
C32 C31 H31 125.7 . . ?
C31 C32 C33 133.3(3) . . ?
C31 C32 C37 103.3(2) . . ?
C33 C32 C37 123.3(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 H33 121.4 . . ?
C32 C33 H33 121.4 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 125.1(3) . . ?
C36 C35 H35 117.4 . . ?
C34 C35 H35 117.4 . . ?
C35 C36 C37 112.8(3) . . ?
C35 C36 H36 123.6 . . ?
C37 C36 H36 123.6 . . ?
N16 C37 C32 111.1(2) . . ?
N16 C37 C36 127.4(3) . . ?
C32 C37 C36 121.4(3) . . ?
N17 C38 C39 110.0(2) . . ?
N17 C38 H38 125.0 . . ?
C39 C38 H38 125.0 . . ?
C38 C39 C44 104.5(2) . . ?
C38 C39 C40 136.5(3) . . ?
C44 C39 C40 119.0(3) . . ?
C41 C40 C39 117.2(3) . . ?
C41 C40 H40 121.4 . . ?
C39 C40 H40 121.4 . . ?
C40 C41 C42 121.7(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 125.6(3) . . ?
C41 C42 H42 117.2 . . ?
C43 C42 H42 117.2 . . ?
C44 C43 C42 112.8(3) . . ?
C44 C43 H43 123.6 . . ?
C42 C43 H43 123.6 . . ?
N18 C44 C43 128.5(3) . . ?
N18 C44 C39 107.7(2) . . ?
C43 C44 C39 123.7(3) . . ?
N13 C45 C46 111.9(2) . . ?
N13 C45 H45 124.0 . . ?
C46 C45 H45 124.0 . . ?
C51 C46 C47 120.2(3) . . ?
C51 C46 C45 102.4(2) . . ?
C47 C46 C45 137.2(3) . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
C48 C49 C50 123.4(3) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C51 C50 C49 116.7(3) . . ?
C51 C50 H50 121.6 . . ?
C49 C50 H50 121.6 . . ?
N14 C51 C46 109.4(2) . . ?
N14 C51 C50 129.6(2) . . ?
C46 C51 C50 121.0(3) . . ?
N19 C52 C53 109.1(2) . . ?
N19 C52 H52 125.5 . . ?
C53 C52 H52 125.5 . . ?
C58 C53 C52 106.9(2) . . ?
C58 C53 C54 118.1(3) . . ?
C52 C53 C54 134.8(3) . . ?
C55 C54 C53 115.5(3) . . ?
C55 C54 H54 122.2 . . ?
C53 C54 H54 122.2 . . ?
C56 C55 C54 126.0(3) . . ?
C56 C55 H55 117.0 . . ?
C54 C55 H55 117.0 . . ?
C55 C56 C57 122.7(3) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C58 111.4(3) . . ?
C56 C57 H57 124.3 . . ?
C58 C57 H57 124.3 . . ?
N20 C58 C53 106.7(2) . . ?
N20 C58 C57 126.9(3) . . ?
C53 C58 C57 126.3(3) . . ?
N23 C59 C60 108.8(2) . . ?
N23 C59 H59 125.6 . . ?
C60 C59 H59 125.6 . . ?
C65 C60 C61 123.4(3) . . ?
C65 C60 C59 105.3(3) . . ?
C61 C60 C59 131.3(3) . . ?
C60 C61 C62 113.6(3) . . ?
C60 C61 H61 123.2 . . ?
C62 C61 H61 123.2 . . ?
C63 C62 C61 122.7(3) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 C63 C62 123.5(3) . . ?
C64 C63 H63 118.2 . . ?
C62 C63 H63 118.2 . . ?
C63 C64 C65 114.6(3) . . ?
C63 C64 H64 122.7 . . ?
C65 C64 H64 122.7 . . ?
N24 C65 C60 108.6(2) . . ?
N24 C65 C64 129.2(2) . . ?
C60 C65 C64 122.1(3) . . ?
N21 C66 C67 110.1(2) . . ?
N21 C66 H66 125.0 . . ?
C67 C66 H66 125.0 . . ?
C72 C67 C68 120.6(2) . . ?
C72 C67 C66 103.8(2) . . ?
C68 C67 C66 135.7(3) . . ?
C69 C68 C67 119.6(3) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C69 120.8(3) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 119.3(2) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 N22 110.1(2) . . ?
C67 C72 C71 120.0(2) . . ?
N22 C72 C71 129.9(3) . . ?
O3 C73 N28 131.9(3) . . ?
O3 C73 H73 114.1 . . ?
N28 C73 H73 114.1 . . ?
N28 C74 H74A 109.5 . . ?
N28 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N28 C74 H74C 109.4 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N28 C75 H75A 109.5 . . ?
N28 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N28 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1 C76 N29 113.5(3) . . ?
O1 C76 H76 123.3 . . ?
N29 C76 H76 123.3 . . ?
N29 C77 H77A 109.5 . . ?
N29 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N29 C77 H77C 109.4 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N29 C78 H78A 109.5 . . ?
N29 C78 H78B 109.4 . . ?
H78A C78 H78B 109.5 . . ?
N29 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C3 Fe1 C2 86.05(12) . . ?
C3 Fe1 C1 88.03(12) . . ?
C2 Fe1 C1 88.44(12) . . ?
C3 Fe1 N1 179.49(9) . . ?
C2 Fe1 N1 94.28(9) . . ?
C1 Fe1 N1 92.38(8) . . ?
C3 Fe1 N3 92.41(9) . . ?
C2 Fe1 N3 178.43(9) . . ?
C1 Fe1 N3 91.81(8) . . ?
N1 Fe1 N3 87.26(9) . . ?
C3 Fe1 N5 91.48(9) . . ?
C2 Fe1 N5 89.76(9) . . ?
C1 Fe1 N5 178.16(8) . . ?
N1 Fe1 N5 88.13(9) . . ?
N3 Fe1 N5 89.98(9) . . ?
C4 Fe2 C5 88.90(12) . . ?
C4 Fe2 C6 89.16(13) . . ?
C5 Fe2 C6 88.55(12) . . ?
C4 Fe2 N15 177.20(9) . . ?
C5 Fe2 N15 91.33(8) . . ?
C6 Fe2 N15 88.05(9) . . ?
C4 Fe2 N17 91.99(10) . . ?
C5 Fe2 N17 90.79(9) . . ?
C6 Fe2 N17 178.66(9) . . ?
N15 Fe2 N17 90.80(9) . . ?
C4 Fe2 N13 91.34(9) . . ?
C5 Fe2 N13 179.69(9) . . ?
C6 Fe2 N13 91.25(9) . . ?
N15 Fe2 N13 88.42(9) . . ?
N17 Fe2 N13 89.40(9) . . ?
C9 Fe3 C8 84.56(13) . . ?
C9 Fe3 C7 85.58(13) . . ?
C8 Fe3 C7 88.00(13) . . ?
C9 Fe3 N19 178.39(9) . . ?
C8 Fe3 N19 94.29(9) . . ?
C7 Fe3 N19 93.25(9) . . ?
C9 Fe3 N23 93.82(9) . . ?
C8 Fe3 N23 178.34(9) . . ?
C7 Fe3 N23 91.47(9) . . ?
N19 Fe3 N23 87.31(9) . . ?
C9 Fe3 N21 92.35(10) . . ?
C8 Fe3 N21 91.88(9) . . ?
C7 Fe3 N21 177.93(9) . . ?
N19 Fe3 N21 88.81(9) . . ?
N23 Fe3 N21 88.59(9) . . ?
N11 Cu1 O1 97.14(9) . . ?
N11 Cu1 N25 94.19(9) . . ?
O1 Cu1 N25 87.65(9) . . ?
N11 Cu1 N7 91.87(10) . . ?
O1 Cu1 N7 91.78(9) . . ?
N25 Cu1 N7 173.93(9) . . ?
N11 Cu1 O3 94.83(9) . . ?
O1 Cu1 O3 166.57(7) . . ?
N25 Cu1 O3 85.40(9) . . ?
N7 Cu1 O3 93.91(8) . . ?
N11 Cu1 O2 174.7(2) . . ?
O1 Cu1 O2 83.9(4) . . ?
N25 Cu1 O2 80.7(3) . . ?
N7 Cu1 O2 93.2(3) . . ?
O3 Cu1 O2 83.6(4) . . ?
N11 Cu1 O2' 170.3(3) . . ?
O1 Cu1 O2' 75.2(4) . . ?
N25 Cu1 O2' 91.4(3) . . ?
N7 Cu1 O2' 82.6(3) . . ?
O3 Cu1 O2' 93.4(4) . . ?
O2 Cu1 O2' 14.1(4) . . ?
C10 N1 N2 109.34(18) . . ?
C10 N1 Fe1 130.44(15) . . ?
N2 N1 Fe1 120.17(17) . . ?
C16 N2 N1 109.92(18) . . ?
C16 N2 B1 131.47(17) . . ?
N1 N2 B1 118.56(18) . . ?
C17 N3 N4 110.59(17) . . ?
C17 N3 Fe1 131.30(14) . . ?
N4 N3 Fe1 118.10(16) . . ?
C23 N4 N3 108.28(17) . . ?
C23 N4 B1 131.99(17) . . ?
N3 N4 B1 119.70(17) . . ?
C24 N5 N6 108.32(18) . . ?
C24 N5 Fe1 132.55(15) . . ?
N6 N5 Fe1 119.13(17) . . ?
N5 N6 C30 108.63(18) . . ?
N5 N6 B1 118.59(18) . . ?
C30 N6 B1 132.77(17) . . ?
C2 N7 Cu1 170.02(18) . . ?
C1 N8 Na1 163.53(19) . . ?
C4 N11 Cu1 155.99(19) . . ?
C45 N13 N14 106.97(17) . . ?
C45 N13 Fe2 133.78(14) . . ?
N14 N13 Fe2 119.25(16) . . ?
N13 N14 C51 109.32(18) . . ?
N13 N14 B2 116.04(18) . . ?
C51 N14 B2 134.62(18) . . ?
N16 N15 C31 110.05(18) . . ?
N16 N15 Fe2 117.50(17) . . ?
C31 N15 Fe2 132.41(15) . . ?
C37 N16 N15 106.82(19) . . ?
C37 N16 B2 133.92(19) . . ?
N15 N16 B2 119.24(18) . . ?
N18 N17 C38 109.16(19) . . ?
N18 N17 Fe2 118.15(16) . . ?
C38 N17 Fe2 132.68(14) . . ?
N17 N18 C44 108.62(18) . . ?
N17 N18 B2 117.88(18) . . ?
C44 N18 B2 133.42(19) . . ?
C52 N19 N20 108.06(17) . . ?
C52 N19 Fe3 131.96(14) . . ?
N20 N19 Fe3 119.97(15) . . ?
C58 N20 N19 109.17(17) . . ?
C58 N20 B3 131.73(17) . . ?
N19 N20 B3 119.10(16) . . ?
C66 N21 N22 110.07(18) . . ?
C66 N21 Fe3 131.36(15) . . ?
N22 N21 Fe3 118.54(17) . . ?
N21 N22 C72 105.9(2) . . ?
N21 N22 B3 120.48(18) . . ?
C72 N22 B3 133.6(2) . . ?
C59 N23 N24 108.52(18) . . ?
C59 N23 Fe3 130.77(14) . . ?
N24 N23 Fe3 120.10(16) . . ?
C65 N24 N23 108.86(18) . . ?
C65 N24 B3 133.06(17) . . ?
N23 N24 B3 117.98(18) . . ?
C7 N25 Cu1 161.87(18) . . ?
C73 N28 C74 126.1(3) . . ?
C73 N28 C75 120.3(2) . . ?
C74 N28 C75 113.5(3) . . ?
C77 N29 C78 119.5(2) . . ?
C77 N29 C76 121.8(3) . . ?
C78 N29 C76 118.4(3) . . ?
O7 Na1 O5 94.6(3) . . ?
O7 Na1 O5' 99.4(3) . . ?
O5 Na1 O5' 14.5(2) . . ?
O7 Na1 O6 85.5(4) . . ?
O5 Na1 O6 179.1(5) . . ?
O5' Na1 O6 164.6(5) . . ?
O7 Na1 O4 90.0(3) . . ?
O5 Na1 O4 84.9(2) . . ?
O5' Na1 O4 98.6(2) . . ?
O6 Na1 O4 96.1(5) . . ?
O7 Na1 O4' 91.0(3) . . ?
O5 Na1 O4' 100.7(2) . . ?
O5' Na1 O4' 114.1(2) . . ?
O6 Na1 O4' 80.2(4) . . ?
O4 Na1 O4' 16.0(2) . . ?
O7 Na1 O7' 15.67(18) . . ?
O5 Na1 O7' 106.7(3) . . ?
O5' Na1 O7' 108.6(3) . . ?
O6 Na1 O7' 73.3(4) . . ?
O4 Na1 O7' 100.8(3) . . ?
O4' Na1 O7' 98.3(3) . . ?
O7 Na1 N8 98.8(2) . . ?
O5 Na1 N8 85.85(16) . . ?
O5' Na1 N8 71.62(17) . . ?
O6 Na1 N8 93.2(5) . . ?
O4 Na1 N8 167.7(2) . . ?
O4' Na1 N8 167.8(2) . . ?
O7' Na1 N8 89.64(18) . . ?
O7 Na1 O8' 147.6(6) . . ?
O5 Na1 O8' 112.9(5) . . ?
O5' Na1 O8' 103.7(4) . . ?
O6 Na1 O8' 66.7(6) . . ?
O4 Na1 O8' 108.4(8) . . ?
O4' Na1 O8' 99.8(7) . . ?
O7' Na1 O8' 132.1(6) . . ?
N8 Na1 O8' 68.0(7) . . ?
O7 Na1 O6' 94.0(5) . . ?
O5 Na1 O6' 170.0(4) . . ?
O5' Na1 O6' 164.0(6) . . ?
O6 Na1 O6' 10.4(5) . . ?
O4 Na1 O6' 90.1(5) . . ?
O4' Na1 O6' 74.1(5) . . ?
O7' Na1 O6' 82.7(4) . . ?
N8 Na1 O6' 97.8(5) . . ?
O8' Na1 O6' 60.6(6) . . ?
O7 Na1 O8 124.8(7) . 3_666 ?
O5 Na1 O8 52.2(7) . 3_666 ?
O5' Na1 O8 60.0(7) . 3_666 ?
O6 Na1 O8 128.5(7) . 3_666 ?
O4 Na1 O8 50.2(6) . 3_666 ?
O4' Na1 O8 61.0(6) . 3_666 ?
O7' Na1 O8 140.3(7) . 3_666 ?
N8 Na1 O8 117.5(6) . 3_666 ?
O8' Na1 O8 86.7(10) . 3_666 ?
O6' Na1 O8 118.3(7) . 3_666 ?
O7 Na1 O8' 126.9(6) . 3_666 ?
O5 Na1 O8' 54.8(6) . 3_666 ?
O5' Na1 O8' 62.3(6) . 3_666 ?
O6 Na1 O8' 125.8(6) . 3_666 ?
O4 Na1 O8' 50.0(5) . 3_666 ?
O4' Na1 O8' 60.1(5) . 3_666 ?
O7' Na1 O8' 142.3(6) . 3_666 ?
N8 Na1 O8' 117.8(5) . 3_666 ?
O8' Na1 O8' 84.3(8) . 3_666 ?
O6' Na1 O8' 115.6(7) . 3_666 ?
O8 Na1 O8' 2.9(13) 3_666 3_666 ?
O7 Na1 H4A 91.6 . . ?
O5 Na1 H4A 102.8 . . ?
O5' Na1 H4A 116.1 . . ?
O6 Na1 H4A 78.1 . . ?
O4 Na1 H4A 18.2 . . ?
O4' Na1 H4A 2.3 . . ?
O7' Na1 H4A 98.3 . . ?
N8 Na1 H4A 165.9 . . ?
O8' Na1 H4A 98.2 . . ?
O6' Na1 H4A 71.8 . . ?
O8 Na1 H4A 62.4 3_666 . ?
O8' Na1 H4A 61.3 3_666 . ?
O7 Na1 H4B 74.3 . . ?
O5 Na1 H4B 79.0 . . ?
O5' Na1 H4B 93.5 . . ?
O6 Na1 H4B 102.0 . . ?
O4 Na1 H4B 17.4 . . ?
O4' Na1 H4B 28.7 . . ?
O7' Na1 H4B 86.7 . . ?
N8 Na1 H4B 162.6 . . ?
O8' Na1 H4B 125.9 . . ?
O6' Na1 H4B 98.5 . . ?
O8 Na1 H4B 58.5 3_666 . ?
O8' Na1 H4B 59.2 3_666 . ?
H4A Na1 H4B 30.8 . . ?
O7 Na1 H5B 77.9 . . ?
O5 Na1 H5B 17.5 . . ?
O5' Na1 H5B 28.6 . . ?
O6 Na1 H5B 162.9 . . ?
O4 Na1 H5B 79.9 . . ?
O4' Na1 H5B 95.7 . . ?
O7' Na1 H5B 91.1 . . ?
N8 Na1 H5B 93.5 . . ?
O8' Na1 H5B 130.4 . . ?
O6' Na1 H5B 167.0 . . ?
O8 Na1 H5B 60.8 3_666 . ?
O8' Na1 H5B 63.7 3_666 . ?
H4A Na1 H5B 98.0 . . ?
H4B Na1 H5B 69.6 . . ?
O7 Na1 H6B 97.7 . . ?
O5 Na1 H6B 163.0 . . ?
O5' Na1 H6B 162.7 . . ?
O6 Na1 H6B 17.6 . . ?
O4 Na1 H6B 83.5 . . ?
O4' Na1 H6B 67.5 . . ?
O7' Na1 H6B 87.7 . . ?
N8 Na1 H6B 103.7 . . ?
O8' Na1 H6B 59.8 . . ?
O6' Na1 H6B 7.6 . . ?
O8 Na1 H6B 110.9 3_666 . ?
O8' Na1 H6B 108.2 3_666 . ?
H4A Na1 H6B 65.3 . . ?
H4B Na1 H6B 93.1 . . ?
H5B Na1 H6B 162.8 . . ?
O7 Na1 H7A 18.5 . . ?
O5 Na1 H7A 79.0 . . ?
O5' Na1 H7A 86.5 . . ?
O6 Na1 H7A 101.2 . . ?
O4 Na1 H7A 78.8 . . ?
O4' Na1 H7A 84.2 . . ?
O7' Na1 H7A 34.1 . . ?
N8 Na1 H7A 107.3 . . ?
O8' Na1 H7A 166.1 . . ?
O6' Na1 H7A 108.4 . . ?
O8 Na1 H7A 106.7 3_666 . ?
O8' Na1 H7A 109.0 3_666 . ?
H4A Na1 H7A 85.4 . . ?
H4B Na1 H7A 61.7 . . ?
H5B Na1 H7A 61.7 . . ?
H6B Na1 H7A 110.6 . . ?
O7 Na1 H7B 18.5 . . ?
O5 Na1 H7B 93.6 . . ?
O5' Na1 H7B 93.9 . . ?
O6 Na1 H7B 86.2 . . ?
O4 Na1 H7B 108.3 . . ?
O4' Na1 H7B 109.3 . . ?
O7' Na1 H7B 15.5 . . ?
N8 Na1 H7B 80.3 . . ?
O8' Na1 H7B 136.0 . . ?
O6' Na1 H7B 96.2 . . ?
O8 Na1 H7B 136.2 3_666 . ?
O8' Na1 H7B 138.8 3_666 . ?
H4A Na1 H7B 109.8 . . ?
H4B Na1 H7B 92.2 . . ?
H5B Na1 H7B 79.4 . . ?
H6B Na1 H7B 101.8 . . ?
H7A Na1 H7B 31.9 . . ?
O7 Na1 H4C 91.6 . . ?
O5 Na1 H4C 118.6 . . ?
O5' Na1 H4C 131.6 . . ?
O6 Na1 H4C 62.4 . . ?
O4 Na1 H4C 34.0 . . ?
O4' Na1 H4C 18.0 . . ?
O7' Na1 H4C 94.2 . . ?
N8 Na1 H4C 152.7 . . ?
O8' Na1 H4C 89.8 . . ?
O6' Na1 H4C 56.1 . . ?
O8 Na1 H4C 75.0 3_666 . ?
O8' Na1 H4C 73.4 3_666 . ?
H4A Na1 H4C 15.8 . . ?
H4B Na1 H4C 44.7 . . ?
H5B Na1 H4C 113.4 . . ?
H6B Na1 H4C 49.6 . . ?
H7A Na1 H4C 90.3 . . ?
H7B Na1 H4C 108.1 . . ?
O7 Na1 H4D 75.8 . . ?
O5 Na1 H4D 93.2 . . ?
O5' Na1 H4D 107.7 . . ?
O6 Na1 H4D 87.7 . . ?
O4 Na1 H4D 15.9 . . ?
O4' Na1 H4D 17.5 . . ?
O7' Na1 H4D 85.4 . . ?
N8 Na1 H4D 174.5 . . ?
O8' Na1 H4D 117.2 . . ?
O6' Na1 H4D 84.0 . . ?
O8 Na1 H4D 65.7 3_666 . ?
O8' Na1 H4D 65.6 3_666 . ?
H4A Na1 H4D 19.1 . . ?
H4B Na1 H4D 14.6 . . ?
H5B Na1 H4D 84.2 . . ?
H6B Na1 H4D 78.6 . . ?
H7A Na1 H4D 67.1 . . ?
H7B Na1 H4D 94.3 . . ?
H4C Na1 H4D 30.8 . . ?
O7 Na1 H5C 83.3 . . ?
O5 Na1 H5C 13.5 . . ?
O5' Na1 H5C 17.4 . . ?
O6 Na1 H5C 166.1 . . ?
O4 Na1 H5C 92.1 . . ?
O4' Na1 H5C 108.0 . . ?
O7' Na1 H5C 94.2 . . ?
N8 Na1 H5C 80.5 . . ?
O8' Na1 H5C 121.1 . . ?
O6' Na1 H5C 176.5 . . ?
O8 Na1 H5C 65.2 3_666 . ?
O8' Na1 H5C 67.9 3_666 . ?
H4A Na1 H5C 110.3 . . ?
H4B Na1 H5C 82.8 . . ?
H5B Na1 H5C 13.4 . . ?
H6B Na1 H5C 175.4 . . ?
H7A Na1 H5C 69.3 . . ?
H7B Na1 H5C 80.5 . . ?
H4C Na1 H5C 126.0 . . ?
H4D Na1 H5C 97.4 . . ?
O7 Na1 H5D 101.3 . . ?
O5 Na1 H5D 32.3 . . ?
O5' Na1 H5D 17.9 . . ?
O6 Na1 H5D 146.8 . . ?
O4 Na1 H5D 116.3 . . ?
O4' Na1 H5D 131.5 . . ?
O7' Na1 H5D 106.0 . . ?
N8 Na1 H5D 53.7 . . ?
O8' Na1 H5D 94.2 . . ?
O6' Na1 H5D 149.2 . . ?
O8 Na1 H5D 73.9 3_666 . ?
O8' Na1 H5D 75.7 3_666 . ?
H4A Na1 H5D 133.4 . . ?
H4B Na1 H5D 111.2 . . ?
H5B Na1 H5D 43.7 . . ?
H6B Na1 H5D 152.3 . . ?
H7A Na1 H5D 93.0 . . ?
H7B Na1 H5D 90.5 . . ?
H4C Na1 H5D 148.2 . . ?
H4D Na1 H5D 125.5 . . ?
H5C Na1 H5D 30.5 . . ?
O7 Na1 H7C 2.5 . . ?
O5 Na1 H7C 92.1 . . ?
O5' Na1 H7C 97.0 . . ?
O6 Na1 H7C 88.0 . . ?
O4 Na1 H7C 89.6 . . ?
O4' Na1 H7C 91.3 . . ?
O7' Na1 H7C 17.8 . . ?
N8 Na1 H7C 98.9 . . ?
O8' Na1 H7C 149.9 . . ?
O6' Na1 H7C 96.5 . . ?
O8 Na1 H7C 122.9 3_666 . ?
O8' Na1 H7C 125.1 3_666 . ?
H4A Na1 H7C 92.0 . . ?
H4B Na1 H7C 73.6 . . ?
H5B Na1 H7C 75.4 . . ?
H6B Na1 H7C 100.2 . . ?
H7A Na1 H7C 16.3 . . ?
H7B Na1 H7C 18.8 . . ?
H4C Na1 H7C 92.7 . . ?
H4D Na1 H7C 75.7 . . ?
H5C Na1 H7C 80.8 . . ?
H5D Na1 H7C 99.2 . . ?
O7 Na1 H7D 29.4 . . ?
O5 Na1 H7D 104.1 . . ?
O5' Na1 H7D 101.6 . . ?
O6 Na1 H7D 75.5 . . ?
O4 Na1 H7D 118.1 . . ?
O4' Na1 H7D 115.6 . . ?
O7' Na1 H7D 17.6 . . ?
N8 Na1 H7D 72.1 . . ?
O8' Na1 H7D 122.0 . . ?
O6' Na1 H7D 85.9 . . ?
O8 Na1 H7D 150.2 3_666 . ?
O8' Na1 H7D 152.9 3_666 . ?
H4A Na1 H7D 115.5 . . ?
H4B Na1 H7D 103.4 . . ?
H5B Na1 H7D 91.6 . . ?
H6B Na1 H7D 92.3 . . ?
H7A Na1 H7D 45.4 . . ?
H7B Na1 H7D 14.2 . . ?
H4C Na1 H7D 110.0 . . ?
H4D Na1 H7D 102.9 . . ?
H5C Na1 H7D 90.7 . . ?
H5D Na1 H7D 94.4 . . ?
H7C Na1 H7D 30.5 . . ?
C76 O1 Cu1 129.4(2) . . ?
C73 O3 Cu1 138.3(2) . . ?
Cu1 O2 H2A 110.3 . . ?
Cu1 O2 H2B 107.1 . . ?
H2A O2 H2B 110.3 . . ?
Cu1 O2 H2C 111.4 . . ?
H2A O2 H2C 119.1 . . ?
H2B O2 H2C 14.4 . . ?
Cu1 O2 H2D 120.9 . . ?
H2A O2 H2D 13.6 . . ?
H2B O2 H2D 111.8 . . ?
H2C O2 H2D 117.4 . . ?
Na1 O4 H4A 107.3 . . ?
Na1 O4 H4B 109.9 . . ?
H4A O4 H4B 110.8 . . ?
Na1 O4 H4C 88.0 . . ?
H4A O4 H4C 19.5 . . ?
H4B O4 H4C 117.3 . . ?
Na1 O4 H4D 112.8 . . ?
H4A O4 H4D 63.9 . . ?
H4B O4 H4D 48.5 . . ?
H4C O4 H4D 69.0 . . ?
Na1 O5 H5A 124.7 . . ?
Na1 O5 H5B 111.6 . . ?
H5A O5 H5B 123.7 . . ?
Na1 O5 H5C 122.2 . . ?
H5A O5 H5C 98.6 . . ?
H5B O5 H5C 45.1 . . ?
Na1 O5 H5D 91.5 . . ?
H5A O5 H5D 64.1 . . ?
H5B O5 H5D 118.0 . . ?
H5C O5 H5D 73.5 . . ?
Na1 O6 H6A 123.9 . . ?
Na1 O6 H6B 111.1 . . ?
H6A O6 H6B 124.9 . . ?
Na1 O6 H6C 162.1 . . ?
H6A O6 H6C 39.1 . . ?
H6B O6 H6C 86.2 . . ?
Na1 O6 H6D 98.0 . . ?
H6A O6 H6D 137.8 . . ?
H6B O6 H6D 14.5 . . ?
H6C O6 H6D 98.7 . . ?
Na1 O7 H7A 109.5 . . ?
Na1 O7 H7B 109.4 . . ?
H7A O7 H7B 109.6 . . ?
Na1 O7 H7C 167.0 . . ?
H7A O7 H7C 59.3 . . ?
H7B O7 H7C 71.4 . . ?
Na1 O7 H7D 98.5 . . ?
H7A O7 H7D 134.3 . . ?
H7B O7 H7D 25.0 . . ?
H7C O7 H7D 87.0 . . ?
Na1 O8 Na1 94.8(8) 3_666 . ?
Na1 O8 H8A 112.8 3_666 . ?
Na1 O8 H8A 112.8 . . ?
Na1 O8 H8B 112.8 3_666 . ?
Na1 O8 H8B 112.8 . . ?
H8A O8 H8B 110.2 . . ?
Na1 O8 H8C 116.8 3_666 . ?
Na1 O8 H8C 102.9 . . ?
H8A O8 H8C 114.5 . . ?
H8B O8 H8C 10.0 . . ?
Na1 O8 H8D 120.1 3_666 . ?
Na1 O8 H8D 108.9 . . ?
H8A O8 H8D 7.5 . . ?
H8B O8 H8D 107.1 . . ?
H8C O8 H8D 110.2 . . ?
H9A O9 H9B 115.0 . . ?
Cu1 O2' H2A 105.4 . . ?
Cu1 O2' H2B 111.7 . . ?
H2A O2' H2B 130.4 . . ?
Cu1 O2' H2C 109.6 . . ?
H2A O2' H2C 123.9 . . ?
H2B O2' H2C 10.4 . . ?
Cu1 O2' H2D 108.3 . . ?
H2A O2' H2D 15.0 . . ?
H2B O2' H2D 117.6 . . ?
H2C O2' H2D 110.1 . . ?
Na1 O4' H4A 164.9 . . ?
Na1 O4' H4B 93.7 . . ?
H4A O4' H4B 100.3 . . ?
Na1 O4' H4C 108.2 . . ?
H4A O4' H4C 57.0 . . ?
H4B O4' H4C 139.6 . . ?
Na1 O4' H4D 109.7 . . ?
H4A O4' H4D 81.0 . . ?
H4B O4' H4D 28.7 . . ?
H4C O4' H4D 110.9 . . ?
Na1 O5' H5A 127.1 . . ?
Na1 O5' H5B 93.6 . . ?
H5A O5' H5B 91.0 . . ?
Na1 O5' H5C 111.0 . . ?
H5A O5' H5C 94.5 . . ?
H5B O5' H5C 25.6 . . ?
Na1 O5' H5D 109.3 . . ?
H5A O5' H5D 104.6 . . ?
H5B O5' H5D 133.8 . . ?
H5C O5' H5D 108.7 . . ?
Na1 O6' H6A 101.7 . . ?
Na1 O6' H6B 134.9 . . ?
H6A O6' H6B 120.9 . . ?
Na1 O6' H6C 124.8 . . ?
H6A O6' H6C 23.1 . . ?
H6B O6' H6C 98.8 . . ?
Na1 O6' H6D 110.6 . . ?
H6A O6' H6D 147.7 . . ?
H6B O6' H6D 28.6 . . ?
H6C O6' H6D 124.6 . . ?
Na1 O7' H7A 84.5 . . ?
Na1 O7' H7B 107.1 . . ?
H7A O7' H7B 72.9 . . ?
Na1 O7' H7C 108.5 . . ?
H7A O7' H7C 24.0 . . ?
H7B O7' H7C 65.3 . . ?
Na1 O7' H7D 110.4 . . ?
H7A O7' H7D 121.1 . . ?
H7B O7' H7D 48.2 . . ?
H7C O7' H7D 109.5 . . ?
Na1 O8' Na1 95.7(8) . 3_666 ?
Na1 O8' H8C 112.2 . . ?
Na1 O8' H8C 114.3 3_666 . ?
Na1 O8' H8D 113.7 . . ?
Na1 O8' H8D 111.2 3_666 . ?
H8C O8' H8D 109.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N4 1.497(3) . ?
B1 N2 1.534(3) . ?
B1 N6 1.543(3) . ?
B1 H1 0.9800 . ?
B2 N16 1.530(3) . ?
B2 N18 1.537(3) . ?
B2 N14 1.544(3) . ?
B2 H2 0.9800 . ?
B3 N22 1.534(3) . ?
B3 N24 1.539(3) . ?
B3 N20 1.546(3) . ?
B3 H3 0.9800 . ?
C1 N8 1.189(3) . ?
C1 Fe1 1.928(3) . ?
C2 N7 1.163(3) . ?
C2 Fe1 1.907(3) . ?
C3 N9 1.152(3) . ?
C3 Fe1 1.880(3) . ?
C4 N11 1.185(3) . ?
C4 Fe2 1.867(3) . ?
C5 N12 1.172(3) . ?
C5 Fe2 1.935(3) . ?
C6 N10 1.135(3) . ?
C6 Fe2 1.936(3) . ?
C7 N25 1.137(3) . ?
C7 Fe3 1.936(3) . ?
C8 N26 1.151(3) . ?
C8 Fe3 1.891(3) . ?
C9 N27 1.145(3) . ?
C9 Fe3 1.861(3) . ?
C10 N1 1.298(3) . ?
C10 C11 1.425(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(4) . ?
C11 C16 1.384(4) . ?
C12 C13 1.452(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.343(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C16 N2 1.338(3) . ?
C17 N3 1.320(3) . ?
C17 C18 1.452(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 C23 1.409(4) . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.449(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.419(4) . ?
C22 H22 0.9300 . ?
C23 N4 1.367(3) . ?
C24 N5 1.339(3) . ?
C24 C25 1.422(4) . ?
C24 H24 0.9300 . ?
C25 C30 1.401(4) . ?
C25 C26 1.453(4) . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.420(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.409(4) . ?
C29 H29 0.9300 . ?
C30 N6 1.390(3) . ?
C31 N15 1.359(3) . ?
C31 C32 1.391(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(4) . ?
C32 C37 1.408(4) . ?
C33 C34 1.343(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.432(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.418(4) . ?
C36 H36 0.9300 . ?
C37 N16 1.339(3) . ?
C38 N17 1.344(3) . ?
C38 C39 1.382(4) . ?
C38 H38 0.9300 . ?
C39 C44 1.420(4) . ?
C39 C40 1.475(4) . ?
C40 C41 1.338(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.444(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(4) . ?
C43 H43 0.9300 . ?
C44 N18 1.373(3) . ?
C45 N13 1.298(3) . ?
C45 C46 1.423(4) . ?
C45 H45 0.9300 . ?
C46 C51 1.363(4) . ?
C46 C47 1.405(4) . ?
C47 C48 1.378(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.368(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.420(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9300 . ?
C51 N14 1.361(3) . ?
C52 N19 1.294(3) . ?
C52 C53 1.392(4) . ?
C52 H52 0.9300 . ?
C53 C58 1.378(4) . ?
C53 C54 1.431(4) . ?
C54 C55 1.367(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.361(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.394(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.459(4) . ?
C57 H57 0.9300 . ?
C58 N20 1.337(3) . ?
C59 N23 1.319(3) . ?
C59 C60 1.436(4) . ?
C59 H59 0.9300 . ?
C60 C65 1.402(4) . ?
C60 C61 1.417(4) . ?
C61 C62 1.428(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.410(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.437(4) . ?
C64 H64 0.9300 . ?
C65 N24 1.341(3) . ?
C66 N21 1.330(3) . ?
C66 C67 1.416(4) . ?
C66 H66 0.9300 . ?
C67 C72 1.394(3) . ?
C67 C68 1.412(4) . ?
C68 C69 1.407(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.405(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.403(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.417(4) . ?
C71 H71 0.9300 . ?
C72 N22 1.396(3) . ?
C73 O3 1.202(4) . ?
C73 N28 1.474(4) . ?
C73 H73 0.9300 . ?
C74 N28 1.515(4) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 N28 1.525(4) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 O1 1.180(4) . ?
C76 N29 1.514(4) . ?
C76 H76 0.9300 . ?
C77 N29 1.488(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 N29 1.499(4) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
Fe1 N1 1.951(2) . ?
Fe1 N3 1.985(2) . ?
Fe1 N5 1.986(2) . ?
Fe2 N15 1.953(2) . ?
Fe2 N17 1.987(2) . ?
Fe2 N13 1.999(2) . ?
Fe3 N19 1.960(2) . ?
Fe3 N23 1.971(2) . ?
Fe3 N21 2.008(2) . ?
Cu1 N11 2.066(2) . ?
Cu1 O1 2.109(2) . ?
Cu1 N25 2.167(2) . ?
Cu1 N7 2.184(2) . ?
Cu1 O3 2.210(2) . ?
Cu1 O2 2.236(11) . ?
Cu1 O2' 2.292(13) . ?
N1 N2 1.376(3) . ?
N3 N4 1.399(3) . ?
N5 N6 1.380(3) . ?
N8 Na1 2.258(3) . ?
N13 N14 1.341(3) . ?
N15 N16 1.342(3) . ?
N17 N18 1.335(3) . ?
N19 N20 1.386(3) . ?
N21 N22 1.368(3) . ?
N23 N24 1.404(3) . ?
Na1 O7 2.132(8) . ?
Na1 O5 2.176(9) . ?
Na1 O5' 2.209(10) . ?
Na1 O6 2.21(2) . ?
Na1 O4 2.233(9) . ?
Na1 O4' 2.234(9) . ?
Na1 O7' 2.248(8) . ?
Na1 O8' 2.27(3) . ?
Na1 O6' 2.27(2) . ?
Na1 O8 2.30(3) 3_666 ?
Na1 O8' 2.37(3) 3_666 ?
Na1 H4A 2.6198 . ?
Na1 H4B 2.6410 . ?
Na1 H5B 2.6065 . ?
Na1 H6B 2.6445 . ?
Na1 H7A 2.5495 . ?
Na1 H7B 2.5490 . ?
Na1 H4C 2.6314 . ?
Na1 H4D 2.6385 . ?
Na1 H5C 2.6342 . ?
Na1 H5D 2.6191 . ?
Na1 H7C 2.6448 . ?
Na1 H7D 2.6711 . ?
O2 H2A 0.8581 . ?
O2 H2B 0.8484 . ?
O4 H4A 0.8579 . ?
O4 H4B 0.8415 . ?
O5 H5A 0.8302 . ?
O5 H5B 0.8415 . ?
O6 H6A 0.8478 . ?
O6 H6B 0.8563 . ?
O7 H7A 0.8579 . ?
O7 H7B 0.8593 . ?
O8 Na1 2.30(3) 3_666 ?
O8 H8A 0.9700 . ?
O8 H8B 0.9700 . ?
O9 H9A 0.8520 . ?
O9 H9B 0.8489 . ?
O2' H2C 0.8501 . ?
O2' H2D 0.8587 . ?
O4' H4C 0.8577 . ?
O4' H4D 0.8407 . ?
O5' H5C 0.8462 . ?
O5' H5D 0.8544 . ?
O6' H6C 0.8478 . ?
O6' H6D 0.8523 . ?
O7' H7C 0.8532 . ?
O7' H7D 0.8595 . ?
O8' Na1 2.37(3) 3_666 ?
O8' H8C 0.9745 . ?
O8' H8D 0.9782 . ?
