#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:38:38 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302277.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_4302277
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            'C144 H136 B6 Cu2 Fe6 N54 Na2 O20'
_chemical_formula_weight         3516.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 120.670(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0796(14)
_cell_length_b                   26.050(3)
_cell_length_c                   27.0395(19)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.11
_cell_volume                     8530.1(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45928
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         16725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                11736
_reflns_number_total             16725
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338581
_cod_data_source_file            ic8023524_si_002_1.cif
_cod_data_source_block           complex1
_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_cell_volume        8530.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.7757(4) 0.74311(18) 0.91969(19) 0.0398(10) Uani 1 1 d . . .
H1 H 0.7774 0.7073 0.9155 0.048 Uiso 1 1 d R . .
B2 B 0.2761(4) 0.92529(18) 0.5265(2) 0.0434(11) Uani 1 1 d . . .
H2 H 0.2379 0.9113 0.4881 0.052 Uiso 1 1 d R . .
B3 B 0.9025(4) 1.26328(18) 0.75508(18) 0.0390(10) Uani 1 1 d . . .
H3 H 0.8893 1.2989 0.7510 0.047 Uiso 1 1 d R . .
C1 C 0.6650(3) 0.89237(15) 0.94061(18) 0.0419(9) Uani 1 1 d . . .
C2 C 0.7567(3) 0.90550(16) 0.87944(17) 0.0410(9) Uani 1 1 d . . .
C3 C 0.8853(3) 0.89588(16) 0.99223(17) 0.0426(10) Uani 1 1 d . . .
C4 C 0.5477(4) 0.97715(17) 0.69723(17) 0.0448(10) Uani 1 1 d . . .
C5 C 0.3761(4) 1.03248(17) 0.6701(2) 0.0508(11) Uani 1 1 d . . .
C6 C 0.3874(4) 0.94251(17) 0.71096(18) 0.0464(10) Uani 1 1 d . . .
C7 C 0.8594(3) 1.10100(15) 0.78017(19) 0.0417(9) Uani 1 1 d . . .
C8 C 0.9428(3) 1.10656(15) 0.71298(16) 0.0402(9) Uani 1 1 d . . .
C9 C 1.0789(3) 1.11816(16) 0.82611(18) 0.0455(10) Uani 1 1 d . . .
C10 C 0.5552(3) 0.82785(17) 0.82447(16) 0.0415(9) Uani 1 1 d . . .
H10 H 0.5276 0.8611 0.8151 0.050 Uiso 1 1 calc R . .
C11 C 0.5041(3) 0.78717(15) 0.79359(16) 0.0354(8) Uani 1 1 d . . .
C12 C 0.4051(3) 0.77588(15) 0.74364(16) 0.0384(9) Uani 1 1 d . . .
H12 H 0.3567 0.8022 0.7224 0.046 Uiso 1 1 calc R . .
C13 C 0.3786(3) 0.72528(16) 0.72544(19) 0.0499(12) Uani 1 1 d . . .
H13 H 0.3123 0.7177 0.6920 0.060 Uiso 1 1 calc R . .
C14 C 0.4509(3) 0.68596(18) 0.75718(18) 0.0471(10) Uani 1 1 d . . .
H14 H 0.4332 0.6521 0.7450 0.057 Uiso 1 1 calc R . .
C15 C 0.5499(4) 0.69725(16) 0.80713(19) 0.0476(10) Uani 1 1 d . . .
H15 H 0.5983 0.6709 0.8284 0.057 Uiso 1 1 calc R . .
C16 C 0.5765(3) 0.74786(16) 0.82534(17) 0.0398(9) Uani 1 1 d . . .
C17 C 0.7807(3) 0.81066(18) 1.03630(18) 0.0463(10) Uani 1 1 d . . .
H17 H 0.7803 0.8415 1.0535 0.056 Uiso 1 1 calc R . .
C18 C 0.7840(4) 0.76406(18) 1.05706(17) 0.0512(11) Uani 1 1 d . . .
C19 C 0.7830(4) 0.74396(16) 1.10441(19) 0.0479(10) Uani 1 1 d . . .
H19 H 0.7791 0.7658 1.1305 0.057 Uiso 1 1 calc R . .
C20 C 0.7878(3) 0.69115(15) 1.11276(18) 0.0427(10) Uani 1 1 d . . .
H20 H 0.7871 0.6777 1.1444 0.051 Uiso 1 1 calc R . .
C21 C 0.7936(4) 0.65845(19) 1.0738(2) 0.0573(12) Uani 1 1 d . . .
H21 H 0.7968 0.6231 1.0794 0.069 Uiso 1 1 calc R . .
C22 C 0.7946(4) 0.67855(15) 1.02642(18) 0.0479(11) Uani 1 1 d . . .
H22 H 0.7985 0.6567 1.0003 0.057 Uiso 1 1 calc R . .
C23 C 0.7898(4) 0.73135(16) 1.01807(19) 0.0472(10) Uani 1 1 d . . .
C24 C 0.9682(3) 0.83358(15) 0.91988(14) 0.0370(9) Uani 1 1 d . . .
H24 H 0.9943 0.8670 0.9241 0.044 Uiso 1 1 calc R . .
C25 C 1.0144(4) 0.79003(16) 0.90953(17) 0.0432(10) Uani 1 1 d . . .
C26 C 1.1039(3) 0.78072(16) 0.90156(16) 0.0418(10) Uani 1 1 d . . .
H26 H 1.1476 0.8078 0.9022 0.050 Uiso 1 1 calc R . .
C27 C 1.1262(4) 0.73234(16) 0.89295(18) 0.0458(10) Uani 1 1 d . . .
H27 H 1.1852 0.7255 0.8877 0.055 Uiso 1 1 calc R . .
C28 C 1.0604(3) 0.69391(16) 0.89212(16) 0.0411(9) Uani 1 1 d . . .
H28 H 1.0745 0.6604 0.8858 0.049 Uiso 1 1 calc R . .
C29 C 0.9721(4) 0.70320(16) 0.90054(17) 0.0440(10) Uani 1 1 d . . .
H29 H 0.9294 0.6759 0.9004 0.053 Uiso 1 1 calc R . .
C30 C 0.9481(3) 0.75126(16) 0.90883(17) 0.0420(9) Uani 1 1 d . . .
C31 C 0.1494(3) 0.96594(14) 0.60464(17) 0.0393(9) Uani 1 1 d . . .
H31 H 0.1563 0.9798 0.6380 0.047 Uiso 1 1 calc R . .
C32 C 0.0475(3) 0.95190(15) 0.55657(18) 0.0430(10) Uani 1 1 d . . .
C33 C -0.0659(4) 0.95242(15) 0.53951(18) 0.0433(10) Uani 1 1 d . . .
H33 H -0.0874 0.9641 0.5649 0.052 Uiso 1 1 calc R . .
C34 C -0.1437(4) 0.93582(15) 0.48594(19) 0.0455(10) Uani 1 1 d . . .
H34 H -0.2181 0.9358 0.4747 0.055 Uiso 1 1 calc R . .
C35 C -0.1100(3) 0.91901(16) 0.44858(18) 0.0452(10) Uani 1 1 d . . .
H35 H -0.1624 0.9079 0.4119 0.054 Uiso 1 1 calc R . .
C36 C 0.0023(3) 0.91853(14) 0.46560(17) 0.0384(9) Uani 1 1 d . . .
H36 H 0.0239 0.9069 0.4403 0.046 Uiso 1 1 calc R . .
C37 C 0.0805(3) 0.93525(14) 0.51962(17) 0.0371(9) Uani 1 1 d . . .
C38 C 0.4460(3) 1.03609(16) 0.57439(19) 0.0460(10) Uani 1 1 d . . .
H38 H 0.4931 1.0584 0.6035 0.055 Uiso 1 1 calc R . .
C39 C 0.4155(3) 1.03989(17) 0.51692(17) 0.0424(10) Uani 1 1 d . . .
C40 C 0.4383(4) 1.07340(16) 0.48552(18) 0.0454(10) Uani 1 1 d . . .
H40 H 0.4855 1.1010 0.5036 0.055 Uiso 1 1 calc R . .
C41 C 0.3918(4) 1.06650(17) 0.42724(19) 0.0509(11) Uani 1 1 d . . .
H41 H 0.4079 1.0893 0.4060 0.061 Uiso 1 1 calc R . .
C42 C 0.3224(4) 1.02634(18) 0.4006(2) 0.0534(11) Uani 1 1 d . . .
H42 H 0.2908 1.0217 0.3612 0.064 Uiso 1 1 calc R . .
C43 C 0.2992(3) 0.99304(16) 0.43183(17) 0.0420(10) Uani 1 1 d . . .
H43 H 0.2514 0.9657 0.4137 0.050 Uiso 1 1 calc R . .
C44 C 0.3462(3) 0.99981(14) 0.49012(17) 0.0356(8) Uani 1 1 d . . .
C45 C 0.4782(4) 0.86642(16) 0.65509(18) 0.0486(11) Uani 1 1 d . . .
H45 H 0.5246 0.8672 0.6948 0.058 Uiso 1 1 calc R . .
C46 C 0.4662(3) 0.82558(16) 0.61950(17) 0.0427(10) Uani 1 1 d . . .
C47 C 0.5120(4) 0.77716(17) 0.6249(2) 0.0578(13) Uani 1 1 d . . .
H47 H 0.5651 0.7651 0.6610 0.069 Uiso 1 1 calc R . .
C48 C 0.4785(4) 0.74683(16) 0.57649(18) 0.0464(11) Uani 1 1 d . . .
H48 H 0.5091 0.7144 0.5801 0.056 Uiso 1 1 calc R . .
C49 C 0.3991(4) 0.76492(16) 0.52261(19) 0.0463(10) Uani 1 1 d . . .
H49 H 0.3767 0.7446 0.4902 0.056 Uiso 1 1 calc R . .
C50 C 0.3533(3) 0.81334(16) 0.51719(18) 0.0445(10) Uani 1 1 d . . .
H50 H 0.3002 0.8254 0.4811 0.053 Uiso 1 1 calc R . .
C51 C 0.3868(3) 0.84367(15) 0.56563(16) 0.0373(9) Uani 1 1 d . . .
C52 C 0.7130(3) 1.16621(16) 0.66751(17) 0.0439(10) Uani 1 1 d . . .
H52 H 0.6973 1.1314 0.6601 0.053 Uiso 1 1 calc R . .
C53 C 0.6449(4) 1.20391(15) 0.63684(17) 0.0432(10) Uani 1 1 d . . .
C54 C 0.5416(4) 1.20860(16) 0.58745(19) 0.0467(10) Uani 1 1 d . . .
H54 H 0.5016 1.1794 0.5685 0.056 Uiso 1 1 calc R . .
C55 C 0.4982(4) 1.25698(16) 0.56633(17) 0.0444(10) Uani 1 1 d . . .
H55 H 0.4291 1.2601 0.5333 0.053 Uiso 1 1 calc R . .
C56 C 0.5580(3) 1.30066(16) 0.59459(18) 0.0433(10) Uani 1 1 d . . .
H56 H 0.5290 1.3330 0.5805 0.052 Uiso 1 1 calc R . .
C57 C 0.6613(3) 1.29597(16) 0.64398(17) 0.0416(9) Uani 1 1 d . . .
H57 H 0.7014 1.3252 0.6629 0.050 Uiso 1 1 calc R . .
C58 C 0.7048(4) 1.24759(16) 0.66510(17) 0.0466(10) Uani 1 1 d . . .
C59 C 0.9442(3) 1.18437(17) 0.87225(16) 0.0408(9) Uani 1 1 d . . .
H59 H 0.9582 1.1520 0.8891 0.049 Uiso 1 1 calc R . .
C60 C 0.9245(3) 1.22706(16) 0.89400(18) 0.0437(10) Uani 1 1 d . . .
C61 C 0.9091(3) 1.23905(16) 0.93954(17) 0.0415(9) Uani 1 1 d . . .
H61 H 0.9192 1.2140 0.9663 0.050 Uiso 1 1 calc R . .
C62 C 0.8787(3) 1.28850(14) 0.94510(17) 0.0408(9) Uani 1 1 d . . .
H62 H 0.8684 1.2965 0.9756 0.049 Uiso 1 1 calc R . .
C63 C 0.8635(4) 1.32597(18) 0.90512(18) 0.0503(11) Uani 1 1 d . . .
H63 H 0.8432 1.3591 0.9088 0.060 Uiso 1 1 calc R . .
C64 C 0.8789(3) 1.31399(16) 0.85958(17) 0.0440(10) Uani 1 1 d . . .
H64 H 0.8688 1.3391 0.8328 0.053 Uiso 1 1 calc R . .
C65 C 0.9094(4) 1.26453(17) 0.85402(17) 0.0448(10) Uani 1 1 d . . .
C66 C 1.1216(3) 1.19621(15) 0.74939(16) 0.0375(9) Uani 1 1 d . . .
H66 H 1.1551 1.1653 0.7499 0.045 Uiso 1 1 calc R . .
C67 C 1.1528(3) 1.24161(16) 0.74229(17) 0.0426(10) Uani 1 1 d . . .
C68 C 1.2359(4) 1.26057(15) 0.73397(16) 0.0402(9) Uani 1 1 d . . .
H68 H 1.2863 1.2382 0.7330 0.048 Uiso 1 1 calc R . .
C69 C 1.2437(4) 1.31300(16) 0.72716(19) 0.0498(11) Uani 1 1 d . . .
H69 H 1.2993 1.3257 0.7216 0.060 Uiso 1 1 calc R . .
C70 C 1.1683(4) 1.34648(17) 0.72867(19) 0.0499(11) Uani 1 1 d . . .
H70 H 1.1735 1.3816 0.7241 0.060 Uiso 1 1 calc R . .
C71 C 1.0852(4) 1.32752(16) 0.73699(18) 0.0462(10) Uani 1 1 d . . .
H71 H 1.0348 1.3499 0.7380 0.055 Uiso 1 1 calc R . .
C72 C 1.0775(3) 1.27509(17) 0.74380(19) 0.0475(10) Uani 1 1 d . . .
Fe1 Fe 0.76852(5) 0.85603(2) 0.93234(3) 0.04303(16) Uani 1 1 d . . .
Fe2 Fe 0.39404(5) 0.96844(2) 0.64714(2) 0.03754(14) Uani 1 1 d . . .
Fe3 Fe 0.94380(5) 1.15154(2) 0.76817(2) 0.04079(15) Uani 1 1 d . . .
Cu1 Cu 0.77261(5) 1.00368(2) 0.81330(2) 0.04891(15) Uani 1 1 d . . .
N1 N 0.6514(3) 0.81577(13) 0.87084(14) 0.0403(8) Uani 1 1 d . . .
N2 N 0.6640(3) 0.76545(12) 0.87154(13) 0.0344(7) Uani 1 1 d . . .
N3 N 0.7783(3) 0.80589(13) 0.98788(14) 0.0411(8) Uani 1 1 d . . .
N4 N 0.7837(3) 0.75673(12) 0.97595(15) 0.0412(8) Uani 1 1 d . . .
N5 N 0.8797(3) 0.81838(13) 0.92263(14) 0.0429(8) Uani 1 1 d . . .
N6 N 0.8679(3) 0.76778(13) 0.91579(15) 0.0421(8) Uani 1 1 d . . .
N7 N 0.7533(3) 0.93758(12) 0.85163(14) 0.0433(8) Uani 1 1 d . A .
N8 N 0.6063(3) 0.91559(12) 0.94780(15) 0.0411(8) Uani 1 1 d . B .
N9 N 0.9497(3) 0.91830(14) 1.02698(16) 0.0531(10) Uani 1 1 d . . .
N10 N 0.3836(3) 0.92826(13) 0.74885(15) 0.0451(8) Uani 1 1 d . . .
N11 N 0.6416(3) 0.98263(13) 0.72960(15) 0.0470(9) Uani 1 1 d . A .
N12 N 0.3677(3) 1.06936(12) 0.68629(14) 0.0395(8) Uani 1 1 d . . .
N13 N 0.4162(3) 0.90225(13) 0.62482(15) 0.0428(8) Uani 1 1 d . . .
N14 N 0.3600(3) 0.88949(13) 0.56993(14) 0.0435(8) Uani 1 1 d . . .
N15 N 0.2312(3) 0.95781(12) 0.59795(14) 0.0415(8) Uani 1 1 d . . .
N16 N 0.1928(3) 0.93977(12) 0.54548(13) 0.0370(7) Uani 1 1 d . . .
N17 N 0.3972(3) 0.99566(13) 0.58068(14) 0.0414(8) Uani 1 1 d . . .
N18 N 0.3388(3) 0.97436(13) 0.52985(14) 0.0424(8) Uani 1 1 d . . .
N19 N 0.8078(3) 1.18530(14) 0.71086(15) 0.0482(9) Uani 1 1 d . . .
N20 N 0.8027(3) 1.23493(12) 0.70934(13) 0.0333(7) Uani 1 1 d . . .
N21 N 1.0331(3) 1.20133(12) 0.75593(12) 0.0344(7) Uani 1 1 d . . .
N22 N 1.0037(3) 1.24983(12) 0.75207(13) 0.0381(8) Uani 1 1 d . . .
N23 N 0.9410(3) 1.19491(13) 0.82504(15) 0.0450(8) Uani 1 1 d . . .
N24 N 0.9204(3) 1.24429(12) 0.81304(13) 0.0356(7) Uani 1 1 d . . .
N25 N 0.8137(3) 1.07308(14) 0.78773(15) 0.0464(8) Uani 1 1 d . A .
N26 N 0.9400(3) 1.07959(12) 0.68160(14) 0.0415(8) Uani 1 1 d . . .
N27 N 1.1536(3) 1.09856(13) 0.85838(14) 0.0426(8) Uani 1 1 d . . .
Na1 Na 0.48415(13) 0.98731(6) 0.92812(7) 0.0454(4) Uani 1 1 d . . .
O1 O 0.639(3) 1.0446(10) 0.8166(14) 0.036(3) Uani 0.50 1 d P A 1
H1A H 0.5767 1.0388 0.7868 0.043 Uiso 0.50 1 d PR A 1
H1B H 0.6499 1.0756 0.8203 0.043 Uiso 0.50 1 d PR A 1
O2 O 0.8807(2) 1.02381(10) 0.90365(11) 0.0455(7) Uani 1 1 d . A .
H2A H 0.9466 1.0138 0.9153 0.055 Uiso 1 1 d R . .
H2B H 0.8810 1.0550 0.9071 0.055 Uiso 1 1 d R . .
O3 O 0.909(2) 0.9692(10) 0.8088(11) 0.049(6) Uani 0.50 1 d P A 1
H3A H 0.9693 0.9854 0.8246 0.059 Uiso 0.50 1 d PR A 1
H3B H 0.8932 0.9576 0.7767 0.059 Uiso 0.50 1 d PR A 1
O4 O 0.349(2) 1.0556(7) 0.8958(11) 0.050(4) Uani 0.50 1 d P B 1
H4A H 0.2869 1.0437 0.8893 0.060 Uiso 0.50 1 d PR B 1
H4B H 0.3703 1.0774 0.9217 0.060 Uiso 0.50 1 d PR B 1
O5 O 0.613(2) 1.0395(11) 0.9315(14) 0.059(9) Uani 0.50 1 d P B 1
H5A H 0.6728 1.0239 0.9419 0.070 Uiso 0.50 1 d PR B 1
H5B H 0.6239 1.0624 0.9550 0.070 Uiso 0.50 1 d PR B 1
O6 O 0.345(5) 0.9263(16) 0.8994(16) 0.051(6) Uani 0.50 1 d P B 1
H6B H 0.3093 0.9317 0.9164 0.061 Uiso 0.50 1 d PR B 1
H6A H 0.3022 0.9277 0.8636 0.061 Uiso 0.50 1 d PR B 1
O7 O 0.4834(16) 0.9880(9) 0.8334(15) 0.055(6) Uani 0.50 1 d P C 1
H7A H 0.4602 1.0159 0.8176 0.067 Uiso 0.50 1 d PR C 1
H7B H 0.4404 0.9654 0.8117 0.067 Uiso 0.50 1 d PR C 1
O8 O 0.522(3) 0.9403(18) 1.0191(19) 0.039(6) Uani 0.50 1 d P . 1
H8A H 0.4648 0.9154 1.0116 0.047 Uiso 0.50 1 calc PR . 1
H8B H 0.5935 0.9237 1.0383 0.047 Uiso 0.50 1 calc PR . 1
O9 O 0.1823(7) 0.9330(4) 0.7644(4) 0.048(2) Uani 0.30 1 d P . .
H9A H 0.1531 0.9506 0.7790 0.058 Uiso 0.30 1 d PR . .
H9B H 0.1792 0.9481 0.7365 0.058 Uiso 0.30 1 d PR . .
O10 O 0.2557(8) 0.0972(3) 0.7385(4) 0.045(2) Uani 0.30 1 d P . .
H10A H 0.1920 0.0860 0.7142 0.054 Uiso 0.30 1 d PR . .
H10B H 0.3031 0.0887 0.7293 0.054 Uiso 0.30 1 d PR . .
O11 O 0.4090(6) 0.1127(3) 0.7975(3) 0.0430(16) Uani 0.40 1 d P . .
H11A H 0.4453 0.0859 0.8097 0.052 Uiso 0.40 1 d PR . .
H11B H 0.4395 0.1309 0.7839 0.052 Uiso 0.40 1 d PR . .
O12 O 0.1706(7) 1.0019(3) 0.9213(3) 0.0324(19) Uani 0.30 1 d P . .
H12A H 0.1787 0.9714 0.9171 0.039 Uiso 0.30 1 d PR . .
H12B H 0.1226 1.0054 0.9314 0.039 Uiso 0.30 1 d PR . .
O13 O 1.0039(8) 1.4065(4) 0.8187(4) 0.042(2) Uani 0.30 1 d P . .
H13A H 1.0593 1.4201 0.8476 0.050 Uiso 0.30 1 d PR . .
H13B H 0.9587 1.4298 0.7981 0.050 Uiso 0.30 1 d PR . .
O14 O 0.3368(6) 0.6277(3) 0.5518(3) 0.0445(17) Uani 0.40 1 d P . .
H14A H 0.3466 0.6076 0.5309 0.053 Uiso 0.40 1 d PR . .
H14B H 0.2891 0.6493 0.5311 0.053 Uiso 0.40 1 d PR . .
O1' O 0.627(3) 1.0379(11) 0.8240(15) 0.041(4) Uani 0.50 1 d P A 2
H1C H 0.5654 1.0321 0.7941 0.049 Uiso 0.50 1 d PR A 2
H1D H 0.6386 1.0688 0.8276 0.049 Uiso 0.50 1 d PR A 2
O3' O 0.917(2) 0.9680(9) 0.8113(11) 0.057(8) Uani 0.50 1 d P A 2
H3C H 0.9774 0.9841 0.8271 0.068 Uiso 0.50 1 d PR A 2
H3D H 0.9012 0.9563 0.7792 0.068 Uiso 0.50 1 d PR A 2
O4' O 0.3576(18) 1.0432(7) 0.9017(10) 0.050(4) Uani 0.50 1 d P B 2
H4C H 0.3493 1.0563 0.8716 0.060 Uiso 0.50 1 d PR B 2
H4D H 0.2959 1.0312 0.8953 0.060 Uiso 0.50 1 d PR B 2
O5' O 0.612(2) 1.0386(10) 0.9336(13) 0.055(9) Uani 0.50 1 d P B 2
H5C H 0.6236 1.0616 0.9571 0.066 Uiso 0.50 1 d PR B 2
H5D H 0.6726 1.0230 0.9443 0.066 Uiso 0.50 1 d PR B 2
O6' O 0.335(5) 0.9249(16) 0.8982(17) 0.064(11) Uani 0.50 1 d P B 2
H6D H 0.2998 0.9307 0.9155 0.076 Uiso 0.50 1 d PR B 2
H6C H 0.2921 0.9263 0.8625 0.076 Uiso 0.50 1 d PR B 2
O7' O 0.4818(18) 0.9895(9) 0.8416(15) 0.057(6) Uani 0.50 1 d P B 2
H7C H 0.5471 0.9847 0.8477 0.068 Uiso 0.50 1 d PR B 2
H7D H 0.4387 0.9670 0.8199 0.068 Uiso 0.50 1 d PR B 2
O8' O 0.522(3) 0.9467(17) 1.0138(18) 0.039(7) Uani 0.50 1 d P . 2
H8C H 0.5949 0.9309 1.0323 0.047 Uiso 0.50 1 calc PR . 2
H8D H 0.4678 0.9206 1.0063 0.047 Uiso 0.50 1 calc 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
N6 B1 N4 110.4(3) . . ?
N6 B1 N2 108.8(3) . . ?
N4 B1 N2 106.2(3) . . ?
N6 B1 H1 109.9 . . ?
N4 B1 H1 111.1 . . ?
N2 B1 H1 110.4 . . ?
N14 B2 N18 105.9(3) . . ?
N14 B2 N16 108.6(3) . . ?
N18 B2 N16 106.7(3) . . ?
N14 B2 H2 113.2 . . ?
N18 B2 H2 111.6 . . ?
N16 B2 H2 110.4 . . ?
N20 B3 N22 110.6(3) . . ?
N20 B3 N24 106.2(3) . . ?
N22 B3 N24 108.2(3) . . ?
N20 B3 H3 109.9 . . ?
N22 B3 H3 111.0 . . ?
N24 B3 H3 110.9 . . ?
N8 C1 Fe1 176.7(4) . . ?
N7 C2 Fe1 174.3(3) . . ?
N9 C3 Fe1 177.8(4) . . ?
N11 C4 Fe2 177.7(3) . . ?
N12 C5 Fe2 176.6(4) . . ?
N10 C6 Fe2 178.6(4) . . ?
N25 C7 Fe3 178.8(4) . . ?
N26 C8 Fe3 177.5(3) . . ?
N27 C9 Fe3 178.6(3) . . ?
C11 C10 N1 111.9(4) . . ?
C11 C10 H10 124.1 . . ?
N1 C10 H10 124.1 . . ?
C10 C11 C12 137.8(4) . . ?
C10 C11 C16 102.1(4) . . ?
C12 C11 C16 120.0(4) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 128.4(3) . . ?
N2 C16 C11 111.6(3) . . ?
C15 C16 C11 120.0(4) . . ?
N3 C17 C18 108.4(4) . . ?
N3 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C17 C18 C19 136.0(4) . . ?
C17 C18 C23 104.0(4) . . ?
C19 C18 C23 120.0(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C23 C22 129.1(4) . . ?
N4 C23 C18 110.8(4) . . ?
C22 C23 C18 120.0(4) . . ?
N5 C24 C25 108.0(3) . . ?
N5 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
C30 C25 C26 122.0(4) . . ?
C30 C25 C24 102.5(4) . . ?
C26 C25 C24 135.5(4) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N6 C30 C29 129.7(4) . . ?
N6 C30 C25 112.8(4) . . ?
C29 C30 C25 117.5(4) . . ?
N15 C31 C32 113.4(3) . . ?
N15 C31 H31 123.3 . . ?
C32 C31 H31 123.3 . . ?
C37 C32 C31 101.0(4) . . ?
C37 C32 C33 120.7(4) . . ?
C31 C32 C33 138.3(4) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.0(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N16 C37 C32 109.5(3) . . ?
N16 C37 C36 131.2(4) . . ?
C32 C37 C36 119.3(4) . . ?
N17 C38 C39 108.5(3) . . ?
N17 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
C44 C39 C40 119.5(4) . . ?
C44 C39 C38 105.7(4) . . ?
C40 C39 C38 134.8(4) . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
N18 C44 C39 106.7(3) . . ?
N18 C44 C43 133.0(3) . . ?
C39 C44 C43 120.3(4) . . ?
N13 C45 C46 108.7(3) . . ?
N13 C45 H45 125.7 . . ?
C46 C45 H45 125.7 . . ?
C45 C46 C47 137.5(4) . . ?
C45 C46 C51 102.4(4) . . ?
C47 C46 C51 120.0(4) . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
N14 C51 C50 130.1(3) . . ?
N14 C51 C46 109.8(3) . . ?
C50 C51 C46 120.0(4) . . ?
C53 C52 N19 110.5(4) . . ?
C53 C52 H52 124.7 . . ?
N19 C52 H52 124.7 . . ?
C52 C53 C54 137.2(4) . . ?
C52 C53 C58 102.7(4) . . ?
C54 C53 C58 120.0(4) . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
N20 C58 C57 129.3(3) . . ?
N20 C58 C53 110.6(4) . . ?
C57 C58 C53 120.0(4) . . ?
N23 C59 C60 110.2(3) . . ?
N23 C59 H59 124.9 . . ?
C60 C59 H59 124.9 . . ?
C59 C60 C61 136.9(4) . . ?
C59 C60 C65 102.9(3) . . ?
C61 C60 C65 120.0(4) . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
N24 C65 C64 130.0(4) . . ?
N24 C65 C60 109.8(4) . . ?
C64 C65 C60 120.0(4) . . ?
C67 C66 N21 109.3(4) . . ?
C67 C66 H66 125.3 . . ?
N21 C66 H66 125.3 . . ?
C66 C67 C68 135.9(4) . . ?
C66 C67 C72 104.1(4) . . ?
C68 C67 C72 120.0(4) . . ?
C69 C68 C67 120.0(4) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0(5) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
N22 C72 C71 128.6(4) . . ?
N22 C72 C67 111.4(4) . . ?
C71 C72 C67 120.0(4) . . ?
C1 Fe1 C2 88.38(17) . . ?
C1 Fe1 C3 90.58(17) . . ?
C2 Fe1 C3 88.64(18) . . ?
C1 Fe1 N3 89.99(13) . . ?
C2 Fe1 N3 178.35(11) . . ?
C3 Fe1 N3 91.10(13) . . ?
C1 Fe1 N1 90.16(13) . . ?
C2 Fe1 N1 90.68(13) . . ?
C3 Fe1 N1 178.98(14) . . ?
N3 Fe1 N1 89.61(15) . . ?
C1 Fe1 N5 178.79(13) . . ?
C2 Fe1 N5 90.44(12) . . ?
C3 Fe1 N5 89.12(12) . . ?
N3 Fe1 N5 91.19(14) . . ?
N1 Fe1 N5 90.13(14) . . ?
C5 Fe2 C4 87.31(19) . . ?
C5 Fe2 C6 86.4(2) . . ?
C4 Fe2 C6 87.73(19) . . ?
C5 Fe2 N13 178.62(15) . . ?
C4 Fe2 N13 91.33(13) . . ?
C6 Fe2 N13 93.32(14) . . ?
C5 Fe2 N17 93.04(16) . . ?
C4 Fe2 N17 93.48(13) . . ?
C6 Fe2 N17 178.63(14) . . ?
N13 Fe2 N17 87.29(15) . . ?
C5 Fe2 N15 92.40(14) . . ?
C4 Fe2 N15 176.80(13) . . ?
C6 Fe2 N15 89.07(13) . . ?
N13 Fe2 N15 88.94(14) . . ?
N17 Fe2 N15 89.72(15) . . ?
C8 Fe3 C7 87.26(17) . . ?
C8 Fe3 N23 177.31(12) . . ?
C7 Fe3 N23 90.05(12) . . ?
C8 Fe3 C9 88.23(18) . . ?
C7 Fe3 C9 89.58(17) . . ?
N23 Fe3 C9 91.66(14) . . ?
C8 Fe3 N21 91.37(12) . . ?
C7 Fe3 N21 178.11(11) . . ?
N23 Fe3 N21 91.31(14) . . ?
C9 Fe3 N21 89.06(13) . . ?
C8 Fe3 N19 92.49(12) . . ?
C7 Fe3 N19 90.10(12) . . ?
N23 Fe3 N19 87.60(16) . . ?
C9 Fe3 N19 179.20(14) . . ?
N21 Fe3 N19 91.27(15) . . ?
N7 Cu1 N25 170.89(13) . . ?
N7 Cu1 N11 93.05(14) . . ?
N25 Cu1 N11 96.04(14) . . ?
N7 Cu1 O3 91.6(6) . . ?
N25 Cu1 O3 86.5(6) . . ?
N11 Cu1 O3 98.3(6) . . ?
N7 Cu1 O2 80.58(12) . . ?
N25 Cu1 O2 90.55(12) . . ?
N11 Cu1 O2 168.30(14) . . ?
O3 Cu1 O2 91.8(6) . . ?
N7 Cu1 O1 92.8(5) . . ?
N25 Cu1 O1 89.0(6) . . ?
N11 Cu1 O1 82.7(10) . . ?
O3 Cu1 O1 175.4(9) . . ?
O2 Cu1 O1 87.8(9) . . ?
N7 Cu1 O3' 91.0(6) . . ?
N25 Cu1 O3' 86.9(6) . . ?
N11 Cu1 O3' 99.8(6) . . ?
O3 Cu1 O3' 1.6(13) . . ?
O2 Cu1 O3' 90.2(6) . . ?
O1 Cu1 O3' 175.3(9) . . ?
N7 Cu1 O1' 84.9(5) . . ?
N25 Cu1 O1' 96.6(6) . . ?
N11 Cu1 O1' 83.9(10) . . ?
O3 Cu1 O1' 176.0(9) . . ?
O2 Cu1 O1' 85.7(9) . . ?
O1 Cu1 O1' 7.9(10) . . ?
O3' Cu1 O1' 174.7(10) . . ?
N2 N1 C10 108.2(3) . . ?
N2 N1 Fe1 118.3(2) . . ?
C10 N1 Fe1 133.5(2) . . ?
C16 N2 N1 106.2(2) . . ?
C16 N2 B1 136.4(2) . . ?
N1 N2 B1 117.0(3) . . ?
C17 N3 N4 111.2(3) . . ?
C17 N3 Fe1 132.1(2) . . ?
N4 N3 Fe1 116.7(3) . . ?
C23 N4 N3 105.5(3) . . ?
C23 N4 B1 135.3(3) . . ?
N3 N4 B1 119.1(3) . . ?
N6 N5 C24 109.8(3) . . ?
N6 N5 Fe1 117.3(3) . . ?
C24 N5 Fe1 132.9(2) . . ?
C30 N6 N5 106.9(3) . . ?
C30 N6 B1 135.3(3) . . ?
N5 N6 B1 117.8(3) . . ?
C2 N7 Cu1 169.1(3) . . ?
C1 N8 Na1 152.7(3) . . ?
C4 N11 Cu1 149.7(3) . . ?
C45 N13 N14 111.4(3) . . ?
C45 N13 Fe2 129.7(2) . . ?
N14 N13 Fe2 118.9(3) . . ?
C51 N14 N13 107.6(3) . . ?
C51 N14 B2 131.7(3) . . ?
N13 N14 B2 120.5(3) . . ?
C31 N15 N16 108.0(3) . . ?
C31 N15 Fe2 134.2(2) . . ?
N16 N15 Fe2 117.8(3) . . ?
N15 N16 C37 108.2(3) . . ?
N15 N16 B2 118.7(3) . . ?
C37 N16 B2 133.0(2) . . ?
N18 N17 C38 107.1(3) . . ?
N18 N17 Fe2 120.9(3) . . ?
C38 N17 Fe2 131.9(2) . . ?
C44 N18 N17 112.0(3) . . ?
C44 N18 B2 131.2(2) . . ?
N17 N18 B2 116.8(3) . . ?
N20 N19 C52 109.2(3) . . ?
N20 N19 Fe3 119.4(3) . . ?
C52 N19 Fe3 131.4(2) . . ?
N19 N20 C58 107.0(3) . . ?
N19 N20 B3 116.7(3) . . ?
C58 N20 B3 136.3(3) . . ?
N22 N21 C66 111.0(3) . . ?
N22 N21 Fe3 116.6(3) . . ?
C66 N21 Fe3 132.4(3) . . ?
N21 N22 C72 104.2(3) . . ?
N21 N22 B3 119.0(3) . . ?
C72 N22 B3 136.7(3) . . ?
C59 N23 N24 110.1(3) . . ?
C59 N23 Fe3 131.6(2) . . ?
N24 N23 Fe3 117.8(3) . . ?
C65 N24 N23 106.9(3) . . ?
C65 N24 B3 135.0(3) . . ?
N23 N24 B3 117.7(3) . . ?
C7 N25 Cu1 160.7(3) . . ?
O4' Na1 O5' 97.2(8) . . ?
O4' Na1 O5 96.9(9) . . ?
O5' Na1 O5 1.3(16) . . ?
O4' Na1 O7' 93.8(9) . . ?
O5' Na1 O7' 68.9(11) . . ?
O5 Na1 O7' 67.7(11) . . ?
O4' Na1 O6 86.4(12) . . ?
O5' Na1 O6 164.6(14) . . ?
O5 Na1 O6 163.4(14) . . ?
O7' Na1 O6 95.9(12) . . ?
O4' Na1 O8' 111.8(10) . . ?
O5' Na1 O8' 116.2(12) . . ?
O5 Na1 O8' 117.5(12) . . ?
O7' Na1 O8' 152.1(9) . . ?
O6 Na1 O8' 75.7(13) . . ?
O4' Na1 O8' 54.1(11) . 3_677 ?
O5' Na1 O8' 79.7(14) . 3_677 ?
O5 Na1 O8' 80.5(14) . 3_677 ?
O7' Na1 O8' 131.8(15) . 3_677 ?
O6 Na1 O8' 114.0(15) . 3_677 ?
O8' Na1 O8' 74.8(18) . 3_677 ?
O4' Na1 O8 51.8(11) . 3_677 ?
O5' Na1 O8 75.9(14) . 3_677 ?
O5 Na1 O8 76.6(14) . 3_677 ?
O7' Na1 O8 126.4(15) . 3_677 ?
O6 Na1 O8 117.3(15) . 3_677 ?
O8' Na1 O8 80.0(12) . 3_677 ?
O8' Na1 O8 5(3) 3_677 3_677 ?
O4' Na1 N8 171.4(5) . . ?
O5' Na1 N8 89.3(6) . . ?
O5 Na1 N8 89.5(7) . . ?
O7' Na1 N8 83.3(5) . . ?
O6 Na1 N8 85.9(11) . . ?
O8' Na1 N8 69.7(7) . . ?
O8' Na1 N8 133.1(10) 3_677 . ?
O8 Na1 N8 135.9(10) 3_677 . ?
O4' Na1 O4 4.8(14) . . ?
O5' Na1 O4 92.7(8) . . ?
O5 Na1 O4 92.3(9) . . ?
O7' Na1 O4 90.8(8) . . ?
O6 Na1 O4 90.4(12) . . ?
O8' Na1 O4 115.4(10) . . ?
O8' Na1 O4 54.2(12) 3_677 . ?
O8 Na1 O4 51.4(11) 3_677 . ?
N8 Na1 O4 172.7(6) . . ?
O4' Na1 O6' 85.0(12) . . ?
O5' Na1 O6' 165.4(14) . . ?
O5 Na1 O6' 164.2(14) . . ?
O7' Na1 O6' 96.6(12) . . ?
O6 Na1 O6' 2(2) . . ?
O8' Na1 O6' 75.7(13) . . ?
O8' Na1 O6' 112.7(16) 3_677 . ?
O8 Na1 O6' 115.9(16) 3_677 . ?
N8 Na1 O6' 87.3(11) . . ?
O4 Na1 O6' 89.0(12) . . ?
O4' Na1 O8 112.3(10) . . ?
O5' Na1 O8 118.0(11) . . ?
O5 Na1 O8 119.3(11) . . ?
O7' Na1 O8 150.8(9) . . ?
O6 Na1 O8 73.7(12) . . ?
O8' Na1 O8 2.1(16) . . ?
O8' Na1 O8 76.5(12) 3_677 . ?
O8 Na1 O8 81.7(18) 3_677 . ?
N8 Na1 O8 69.0(7) . . ?
O4 Na1 O8 116.0(10) . . ?
O6' Na1 O8 73.8(12) . . ?
O4' Na1 H5A 114.1 . . ?
O5' Na1 H5A 16.9 . . ?
O5 Na1 H5A 17.2 . . ?
O7' Na1 H5A 68.5 . . ?
O6 Na1 H5A 154.3 . . ?
O8' Na1 H5A 108.2 . . ?
O8' Na1 H5A 91.2 3_677 . ?
O8 Na1 H5A 88.3 3_677 . ?
N8 Na1 H5A 72.4 . . ?
O4 Na1 H5A 109.5 . . ?
O6' Na1 H5A 155.7 . . ?
O8 Na1 H5A 109.6 . . ?
O4' Na1 H5B 87.9 . . ?
O5' Na1 H5B 16.7 . . ?
O5 Na1 H5B 17.6 . . ?
O7' Na1 H5B 83.3 . . ?
O6 Na1 H5B 174.2 . . ?
O8' Na1 H5B 107.6 . . ?
O8' Na1 H5B 63.1 3_677 . ?
O8 Na1 H5B 59.5 3_677 . ?
N8 Na1 H5B 99.7 . . ?
O4 Na1 H5B 83.9 . . ?
O6' Na1 H5B 172.9 . . ?
O8 Na1 H5B 109.6 . . ?
H5A Na1 H5B 30.0 . . ?
O4' Na1 H4C 18.8 . . ?
O5' Na1 H4C 86.9 . . ?
O5 Na1 H4C 86.2 . . ?
O7' Na1 H4C 75.4 . . ?
O6 Na1 H4C 92.3 . . ?
O8' Na1 H4C 130.6 . . ?
O8' Na1 H4C 66.9 3_677 . ?
O8 Na1 H4C 63.3 3_677 . ?
N8 Na1 H4C 158.4 . . ?
O4 Na1 H4C 15.4 . . ?
O6' Na1 H4C 91.1 . . ?
O8 Na1 H4C 131.0 . . ?
H5A Na1 H4C 102.8 . . ?
H5B Na1 H4C 82.0 . . ?
O4' Na1 H4D 17.5 . . ?
O5' Na1 H4D 114.7 . . ?
O5 Na1 H4D 114.3 . . ?
O7' Na1 H4D 99.0 . . ?
O6 Na1 H4D 69.4 . . ?
O8' Na1 H4D 102.6 . . ?
O8' Na1 H4D 61.8 3_677 . ?
O8 Na1 H4D 61.1 3_677 . ?
N8 Na1 H4D 155.3 . . ?
O6' Na1 H4D 67.9 . . ?
O8 Na1 H4D 102.4 . . ?
H5A Na1 H4D 131.5 . . ?
H5B Na1 H4D 105.0 . . ?
H4C Na1 H4D 31.3 . . ?
O4' Na1 H5C 88.1 . . ?
O5' Na1 H5C 17.7 . . ?
O5 Na1 H5C 18.6 . . ?
O7' Na1 H5C 84.5 . . ?
O6 Na1 H5C 174.5 . . ?
O8' Na1 H5C 106.4 . . ?
O8' Na1 H5C 62.2 3_677 . ?
O8 Na1 H5C 58.7 3_677 . ?
N8 Na1 H5C 99.7 . . ?
O4 Na1 H5C 84.1 . . ?
O6' Na1 H5C 173.0 . . ?
O8 Na1 H5C 108.4 . . ?
H5A Na1 H5C 30.4 . . ?
H5B Na1 H5C 1.3 . . ?
H4C Na1 H5C 82.5 . . ?
H4D Na1 H5C 105.1 . . ?
O4' Na1 H5D 114.6 . . ?
O5' Na1 H5D 17.4 . . ?
O5 Na1 H5D 17.8 . . ?
O7' Na1 H5D 69.8 . . ?
O6 Na1 H5D 154.6 . . ?
O8' Na1 H5D 106.9 . . ?
O8' Na1 H5D 90.6 3_677 . ?
O8 Na1 H5D 87.8 3_677 . ?
N8 Na1 H5D 72.0 . . ?
O4 Na1 H5D 110.1 . . ?
O6' Na1 H5D 156.1 . . ?
O8 Na1 H5D 108.3 . . ?
H5A Na1 H5D 1.4 . . ?
H5B Na1 H5D 29.8 . . ?
H4C Na1 H5D 103.7 . . ?
H4D Na1 H5D 132.1 . . ?
H5C Na1 H5D 30.3 . . ?
Cu1 O1 H1A 111.1 . . ?
Cu1 O1 H1B 111.4 . . ?
H1A O1 H1B 109.5 . . ?
Cu1 O1 H1C 118.6 . . ?
H1B O1 H1C 119.8 . . ?
Cu1 O1 H1D 129.9 . . ?
H1A O1 H1D 110.1 . . ?
H1C O1 H1D 110.3 . . ?
Cu1 O2 H2A 110.2 . . ?
Cu1 O2 H2B 109.0 . . ?
H2A O2 H2B 108.7 . . ?
Cu1 O3 H3A 117.1 . . ?
Cu1 O3 H3B 115.8 . . ?
H3A O3 H3B 111.6 . . ?
Cu1 O3 H3C 120.6 . . ?
H3B O3 H3C 111.2 . . ?
Cu1 O3 H3D 122.8 . . ?
H3A O3 H3D 107.0 . . ?
H3C O3 H3D 106.0 . . ?
Na1 O4 H4A 109.8 . . ?
Na1 O4 H4B 108.3 . . ?
H4A O4 H4B 108.8 . . ?
Na1 O4 H4C 88.1 . . ?
H4A O4 H4C 109.6 . . ?
H4B O4 H4C 129.3 . . ?
Na1 O4 H4D 88.8 . . ?
H4B O4 H4D 114.3 . . ?
H4C O4 H4D 113.6 . . ?
Na1 O5 H5A 112.0 . . ?
Na1 O5 H5B 107.8 . . ?
H5A O5 H5B 108.8 . . ?
Na1 O5 H5C 104.6 . . ?
H5A O5 H5C 108.4 . . ?
Na1 O5 H5D 108.9 . . ?
H5B O5 H5D 107.0 . . ?
H5C O5 H5D 106.2 . . ?
Na1 O6 H6B 109.7 . . ?
Na1 O6 H6A 110.2 . . ?
H6B O6 H6A 109.7 . . ?
Na1 O6 H6D 114.5 . . ?
H6A O6 H6D 105.4 . . ?
Na1 O6 H6C 117.2 . . ?
H6B O6 H6C 102.4 . . ?
H6D O6 H6C 97.9 . . ?
Na1 O7 H7A 108.9 . . ?
Na1 O7 H7B 109.2 . . ?
H7A O7 H7B 107.7 . . ?
Na1 O7 H7C 94.9 . . ?
H7A O7 H7C 114.1 . . ?
H7B O7 H7C 120.9 . . ?
Na1 O7 H7D 93.0 . . ?
H7A O7 H7D 111.6 . . ?
H7C O7 H7D 127.9 . . ?
Na1 O8 Na1 98.3(18) 3_677 . ?
Na1 O8 H8A 112.1 3_677 . ?
Na1 O8 H8A 112.1 . . ?
Na1 O8 H8B 112.1 3_677 . ?
Na1 O8 H8B 112.1 . . ?
H8A O8 H8B 109.8 . . ?
H9A O9 H9B 110.8 . . ?
H10A O10 H10B 111.1 . . ?
H11A O11 H11B 107.4 . . ?
H12A O12 H12B 109.7 . . ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 108.9 . . ?
Cu1 O1' H1A 96.6 . . ?
Cu1 O1' H1B 91.0 . . ?
H1A O1' H1B 88.4 . . ?
Cu1 O1' H1C 110.4 . . ?
H1B O1' H1C 106.9 . . ?
Cu1 O1' H1D 105.0 . . ?
H1A O1' H1D 96.0 . . ?
H1C O1' H1D 109.5 . . ?
Cu1 O3' H3A 113.6 . . ?
Cu1 O3' H3B 107.5 . . ?
H3A O3' H3B 115.7 . . ?
Cu1 O3' H3C 118.0 . . ?
H3B O3' H3C 115.9 . . ?
Cu1 O3' H3D 114.3 . . ?
H3A O3' H3D 112.0 . . ?
H3C O3' H3D 111.6 . . ?
Na1 O4' H4A 137.3 . . ?
Na1 O4' H4B 122.4 . . ?
H4A O4' H4B 92.8 . . ?
Na1 O4' H4C 106.4 . . ?
H4A O4' H4C 93.2 . . ?
H4B O4' H4C 93.5 . . ?
Na1 O4' H4D 114.2 . . ?
H4B O4' H4D 108.4 . . ?
H4C O4' H4D 109.2 . . ?
Na1 O5' H5A 114.9 . . ?
Na1 O5' H5B 112.0 . . ?
H5A O5' H5B 110.3 . . ?
Na1 O5' H5C 108.7 . . ?
H5A O5' H5C 110.3 . . ?
Na1 O5' H5D 112.0 . . ?
H5B O5' H5D 108.9 . . ?
H5C O5' H5D 108.5 . . ?
Na1 O6' H6B 104.1 . . ?
Na1 O6' H6A 102.3 . . ?
H6B O6' H6A 122.9 . . ?
Na1 O6' H6D 110.1 . . ?
H6A O6' H6D 118.0 . . ?
Na1 O6' H6C 110.3 . . ?
H6B O6' H6C 115.4 . . ?
H6D O6' H6C 110.1 . . ?
Na1 O7' H7A 125.6 . . ?
Na1 O7' H7B 121.7 . . ?
H7A O7' H7B 93.2 . . ?
Na1 O7' H7C 109.8 . . ?
H7A O7' H7C 101.0 . . ?
H7B O7' H7C 101.4 . . ?
Na1 O7' H7D 108.8 . . ?
H7A O7' H7D 100.1 . . ?
H7C O7' H7D 110.9 . . ?
Na1 O8' Na1 105.2(18) . 3_677 ?
Na1 O8' H8C 110.7 . . ?
Na1 O8' H8C 110.7 3_677 . ?
Na1 O8' H8D 110.7 . . ?
Na1 O8' H8D 110.7 3_677 . ?
H8C O8' H8D 108.8 . . ?
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 N6 1.499(5) . ?
B1 N4 1.509(5) . ?
B1 N2 1.555(5) . ?
B1 H1 0.9421 . ?
B2 N14 1.493(5) . ?
B2 N18 1.529(5) . ?
B2 N16 1.548(5) . ?
B2 H2 0.9638 . ?
B3 N20 1.509(4) . ?
B3 N22 1.510(5) . ?
B3 N24 1.537(5) . ?
B3 H3 0.9428 . ?
C1 N8 1.119(4) . ?
C1 Fe1 1.845(4) . ?
C2 N7 1.109(4) . ?
C2 Fe1 1.869(4) . ?
C3 N9 1.085(4) . ?
C3 Fe1 1.920(4) . ?
C4 N11 1.164(4) . ?
C4 Fe2 1.891(4) . ?
C5 N12 1.086(4) . ?
C5 Fe2 1.842(4) . ?
C6 N10 1.116(4) . ?
C6 Fe2 1.899(4) . ?
C7 N25 1.058(4) . ?
C7 Fe3 1.909(4) . ?
C8 N26 1.087(4) . ?
C8 Fe3 1.892(4) . ?
C9 N27 1.092(4) . ?
C9 Fe3 1.947(4) . ?
C10 C11 1.314(6) . ?
C10 N1 1.332(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 C16 1.390(5) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.311(4) . ?
C17 N3 1.298(4) . ?
C17 C18 1.329(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(7) . ?
C18 C23 1.390(6) . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(6) . ?
C22 H22 0.9300 . ?
C23 N4 1.281(5) . ?
C24 N5 1.345(4) . ?
C24 C25 1.405(6) . ?
C24 H24 0.9300 . ?
C25 C30 1.369(6) . ?
C25 C26 1.404(6) . ?
C26 C27 1.347(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.345(6) . ?
C29 H29 0.9300 . ?
C30 N6 1.309(4) . ?
C31 N15 1.270(4) . ?
C31 C32 1.407(5) . ?
C31 H31 0.9300 . ?
C32 C37 1.370(6) . ?
C32 C33 1.418(6) . ?
C33 C34 1.366(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(5) . ?
C36 H36 0.9300 . ?
C37 N16 1.370(4) . ?
C38 N17 1.315(4) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C39 C44 1.359(5) . ?
C39 C40 1.366(6) . ?
C40 C41 1.375(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9300 . ?
C44 N18 1.311(4) . ?
C45 N13 1.255(4) . ?
C45 C46 1.386(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(6) . ?
C46 C51 1.390(5) . ?
C47 C48 1.390(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(6) . ?
C50 H50 0.9300 . ?
C51 N14 1.275(4) . ?
C52 C53 1.327(6) . ?
C52 N19 1.344(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(6) . ?
C53 C58 1.390(6) . ?
C54 C55 1.390(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.390(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(6) . ?
C57 H57 0.9300 . ?
C58 N20 1.326(4) . ?
C59 N23 1.284(4) . ?
C59 C60 1.352(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.390(6) . ?
C60 C65 1.390(6) . ?
C61 C62 1.390(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.390(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(6) . ?
C64 H64 0.9300 . ?
C65 N24 1.306(5) . ?
C66 C67 1.310(6) . ?
C66 N21 1.351(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(6) . ?
C67 C72 1.390(6) . ?
C68 C69 1.390(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.390(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.390(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.390(6) . ?
C71 H71 0.9300 . ?
C72 N22 1.341(6) . ?
Fe1 N3 1.942(4) . ?
Fe1 N1 1.946(3) . ?
Fe1 N5 1.975(4) . ?
Fe2 N13 1.904(3) . ?
Fe2 N17 1.954(3) . ?
Fe2 N15 1.998(3) . ?
Fe3 N23 1.925(4) . ?
Fe3 N21 1.949(3) . ?
Fe3 N19 1.953(3) . ?
Cu1 N7 2.098(4) . ?
Cu1 N25 2.119(4) . ?
Cu1 N11 2.137(3) . ?
Cu1 O3 2.18(3) . ?
Cu1 O2 2.183(3) . ?
Cu1 O1 2.21(3) . ?
Cu1 O3' 2.26(3) . ?
Cu1 O1' 2.38(3) . ?
N1 N2 1.322(4) . ?
N3 N4 1.332(4) . ?
N5 N6 1.330(5) . ?
N8 Na1 2.408(4) . ?
N13 N14 1.320(5) . ?
N15 N16 1.321(4) . ?
N17 N18 1.312(5) . ?
N19 N20 1.294(5) . ?
N21 N22 1.317(4) . ?
N23 N24 1.322(5) . ?
Na1 O4' 2.12(2) . ?
Na1 O5' 2.19(3) . ?
Na1 O5 2.23(3) . ?
Na1 O7' 2.32(4) . ?
Na1 O6 2.33(6) . ?
Na1 O8' 2.35(5) . ?
Na1 O8' 2.36(3) 3_677 ?
Na1 O8 2.39(3) 3_677 ?
Na1 O4 2.42(2) . ?
Na1 O6' 2.44(7) . ?
Na1 O8 2.55(6) . ?
Na1 H5A 2.6638 . ?
Na1 H5B 2.6022 . ?
Na1 H4C 2.4914 . ?
Na1 H4D 2.5918 . ?
Na1 H5C 2.5770 . ?
Na1 H5D 2.6280 . ?
O1 H1A 0.8471 . ?
O1 H1B 0.8178 . ?
O1 H1C 0.9497 . ?
O1 H1D 0.6976 . ?
O2 H2A 0.8538 . ?
O2 H2B 0.8170 . ?
O3 H3A 0.8458 . ?
O3 H3B 0.8354 . ?
O3 H3C 0.9173 . ?
O3 H3D 0.8225 . ?
O4 H4A 0.8523 . ?
O4 H4B 0.8282 . ?
O4 H4C 0.6613 . ?
O4 H4D 0.9703 . ?
O5 H5A 0.8478 . ?
O5 H5B 0.8269 . ?
O5 H5C 0.8511 . ?
O5 H5D 0.8487 . ?
O6 H6B 0.8501 . ?
O6 H6A 0.8401 . ?
O6 H6D 0.9455 . ?
O6 H6C 0.8911 . ?
O7 H7A 0.8221 . ?
O7 H7B 0.8319 . ?
O7 H7C 0.7793 . ?
O7 H7D 0.7694 . ?
O8 Na1 2.39(3) 3_677 ?
O8 H8A 0.9700 . ?
O8 H8B 0.9700 . ?
O9 H9A 0.8395 . ?
O9 H9B 0.8343 . ?
O10 H10A 0.8476 . ?
O10 H10B 0.8513 . ?
O11 H11A 0.8271 . ?
O11 H11B 0.8392 . ?
O12 H12A 0.8185 . ?
O12 H12B 0.8534 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8323 . ?
O14 H14B 0.8344 . ?
O1' H1A 0.8892 . ?
O1' H1B 1.0529 . ?
O1' H1C 0.8471 . ?
O1' H1D 0.8178 . ?
O3' H3A 0.7815 . ?
O3' H3B 0.8605 . ?
O3' H3C 0.8459 . ?
O3' H3D 0.8355 . ?
O4' H4A 0.8736 . ?
O4' H4B 1.0092 . ?
O4' H4C 0.8350 . ?
O4' H4D 0.8523 . ?
O5' H5A 0.8523 . ?
O5' H5B 0.8069 . ?
O5' H5C 0.8269 . ?
O5' H5D 0.8478 . ?
O6' H6B 0.7647 . ?
O6' H6A 0.8086 . ?
O6' H6D 0.8500 . ?
O6' H6C 0.8404 . ?
O7' H7A 0.8850 . ?
O7' H7B 0.9520 . ?
O7' H7C 0.8572 . ?
O7' H7D 0.8319 . ?
O8' Na1 2.36(3) 3_677 ?
O8' H8C 0.9700 . ?
O8' H8D 0.9700 . ?
