#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:36:44 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119575.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_7119575
loop_
_publ_author_name
'Li, Yun-Wu'
'Yan, Hui'
'Hu, Tong-Liang'
'Ma, Hui-Yan'
'Li, Da-Cheng'
'Wang, Su-Na'
'Yao, Qing-Xia'
'Dou, Jian-Min'
'Xu, Jian'
'Bu, Xian-He'
_publ_section_title
;
 Two microporous Fe-based MOFs with multiple active sites for selective
 gas adsorption.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2394
_journal_page_last               2397
_journal_paper_doi               10.1039/c6cc09923h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C46 H47 Fe2 N4 Na3 O20'
_chemical_formula_weight         1156.55
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.452(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5430(12)
_cell_length_b                   19.3401(17)
_cell_length_c                   23.223(2)
_cell_measurement_reflns_used    8926
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.35
_cell_volume                     5075.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_sigmaI/netI    0.2117
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24197
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          3.767
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                3692
_reflns_number_total             8926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09923h2.cif
_cod_data_source_block           LCU-104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7119574--7119575.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7119575
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
C48 C 0.136(2) 0.1288(14) -0.0540(12) 0.089(8) Uani 0.50 1 d PDU
H48A H 0.2036 0.1134 -0.0539 0.133 Uiso 0.50 1 calc PR
H48B H 0.1276 0.1779 -0.0608 0.133 Uiso 0.50 1 calc PR
H48C H 0.0662 0.1062 -0.0906 0.133 Uiso 0.50 1 calc PR
C44 C 0.878(3) 0.099(2) -0.0697(12) 0.397(14) Uani 1 1 d DU
H44A H 0.8317 0.1401 -0.0794 0.595 Uiso 1 1 calc R
H44B H 0.8273 0.0623 -0.0996 0.595 Uiso 1 1 calc R
H44C H 0.9393 0.1071 -0.0774 0.595 Uiso 1 1 calc R
C46 C 0.874(3) 0.061(2) 0.0910(13) 0.380(14) Uani 1 1 d DU
H46A H 0.8913 0.0121 0.1003 0.570 Uiso 1 1 calc R
H46B H 0.8113 0.0728 0.0965 0.570 Uiso 1 1 calc R
H46C H 0.9437 0.0868 0.1226 0.570 Uiso 1 1 calc R
Fe2 Fe 0.60984(11) 0.23067(7) 0.26542(6) 0.0263(3) Uani 1 1 d .
O7 O 0.9320(6) 0.6509(3) 0.1922(3) 0.0376(16) Uani 1 1 d .
O8 O 1.1076(7) 0.6062(4) 0.2536(4) 0.069(2) Uani 1 1 d .
C16 C 1.0020(10) 0.6020(5) 0.2271(5) 0.039(2) Uani 1 1 d .
Fe1 Fe 1.12897(11) 0.23704(7) 0.28948(6) 0.0267(4) Uani 1 1 d .
C29 C 1.0950(8) 0.2295(5) 0.1488(5) 0.040(2) Uani 1 1 d .
O13 O 0.2425(5) 0.2510(3) -0.0985(3) 0.0385(17) Uani 1 1 d .
O12 O 0.4914(5) 0.2549(4) 0.1533(3) 0.0459(19) Uani 1 1 d .
O14 O 0.3178(5) 0.2667(3) -0.1582(3) 0.0353(15) Uani 1 1 d .
O2 O 0.9757(6) 0.2951(3) 0.2662(3) 0.0397(17) Uani 1 1 d .
O11 O 0.6803(5) 0.2504(3) 0.2051(3) 0.0383(17) Uani 1 1 d .
O1 O 1.1151(6) 0.3484(3) 0.2677(4) 0.0479(19) Uani 1 1 d .
O6 O 0.5190(6) 0.6719(3) 0.2270(3) 0.0397(17) Uani 1 1 d .
C19 C 0.8719(8) 0.2633(5) -0.0366(4) 0.031(2) Uani 1 1 d .
C22 C 0.8806(8) 0.2420(5) 0.0802(4) 0.038(2) Uani 1 1 d .
H22 H 0.8841 0.2334 0.1207 0.045 Uiso 1 1 calc R
C9 C 0.5595(8) 0.4304(4) 0.2677(5) 0.034(2) Uani 1 1 d .
C2 C 1.0047(9) 0.4754(4) 0.2433(5) 0.035(2) Uani 1 1 d .
H2 H 1.0731 0.4731 0.2431 0.043 Uiso 1 1 calc R
O3 O 0.5739(6) 0.3137(3) 0.2981(4) 0.0459(19) Uani 1 1 d .
C20 C 0.7688(8) 0.2653(5) -0.0379(4) 0.040(2) Uani 1 1 d .
H20 H 0.6968 0.2738 -0.0791 0.047 Uiso 1 1 calc R
C17 C 0.9808(8) 0.2412(5) 0.0829(4) 0.035(2) Uani 1 1 d .
O16 O 0.9630(6) 0.2751(4) -0.0975(3) 0.056(2) Uani 1 1 d .
O5 O 0.4170(6) 0.6217(3) 0.2601(3) 0.0427(17) Uani 1 1 d .
O15 O 0.7737(6) 0.2845(4) -0.1551(3) 0.0494(19) Uani 1 1 d .
C30 C 0.5805(8) 0.2560(4) 0.1516(4) 0.031(2) Uani 1 1 d .
C31 C 0.3316(8) 0.2578(5) -0.1020(4) 0.032(2) Uani 1 1 d .
C5 C 0.8042(8) 0.4825(5) 0.2457(5) 0.033(2) Uani 1 1 d .
C6 C 0.8609(8) 0.4209(5) 0.2528(5) 0.039(2) Uani 1 1 d .
H6 H 0.8303 0.3805 0.2588 0.047 Uiso 1 1 calc R
C1 C 0.9586(8) 0.4165(5) 0.2514(5) 0.035(2) Uani 1 1 d .
C3 C 0.9522(8) 0.5375(5) 0.2356(5) 0.035(2) Uani 1 1 d .
C7 C 0.7010(8) 0.4866(5) 0.2513(5) 0.033(2) Uani 1 1 d .
C18 C 0.9785(8) 0.2514(5) 0.0239(4) 0.033(2) Uani 1 1 d .
H18 H 1.0480 0.2502 0.0248 0.039 Uiso 1 1 calc R
C26 C 0.4620(8) 0.2582(5) 0.0245(4) 0.034(2) Uani 1 1 d .
H26 H 0.3945 0.2573 0.0258 0.041 Uiso 1 1 calc R
C25 C 0.5695(8) 0.2597(5) 0.0843(4) 0.035(2) Uani 1 1 d .
C12 C 0.6457(8) 0.5475(5) 0.2453(5) 0.037(2) Uani 1 1 d .
H12 H 0.6735 0.5877 0.2369 0.045 Uiso 1 1 calc R
C27 C 0.4500(8) 0.2578(5) -0.0378(5) 0.036(2) Uani 1 1 d .
C8 C 0.6564(8) 0.4286(5) 0.2620(5) 0.038(2) Uani 1 1 d .
H8 H 0.6920 0.3862 0.2657 0.046 Uiso 1 1 calc R
O9 O 1.1878(6) 0.2435(4) 0.1532(3) 0.059(2) Uani 1 1 d .
C13 C 1.0203(9) 0.3513(5) 0.2622(5) 0.036(2) Uani 1 1 d .
C4 C 0.8513(8) 0.5402(5) 0.2360(5) 0.037(2) Uani 1 1 d .
H4 H 0.8139 0.5825 0.2294 0.044 Uiso 1 1 calc R
C15 C 0.4929(8) 0.6192(5) 0.2467(5) 0.035(2) Uani 1 1 d .
C11 C 0.5509(8) 0.5517(5) 0.2512(5) 0.035(2) Uani 1 1 d .
O10 O 1.0927(6) 0.2068(3) 0.1983(3) 0.0490(19) Uani 1 1 d .
C24 C 0.6684(8) 0.2594(5) 0.0818(4) 0.039(2) Uani 1 1 d .
H24 H 0.7424 0.2607 0.1231 0.046 Uiso 1 1 calc R
C10 C 0.5066(8) 0.4932(5) 0.2624(5) 0.040(3) Uani 1 1 d .
H10 H 0.4420 0.4958 0.2663 0.048 Uiso 1 1 calc R
O4 O 0.4128(7) 0.3682(4) 0.2687(5) 0.078(3) Uani 1 1 d .
C14 C 0.5099(11) 0.3656(5) 0.2782(6) 0.046(3) Uani 1 1 d .
C21 C 0.7725(8) 0.2547(5) 0.0215(4) 0.036(2) Uani 1 1 d .
C32 C 0.8697(8) 0.2744(5) -0.1002(5) 0.035(2) Uani 1 1 d .
C23 C 0.6629(8) 0.2573(5) 0.0218(5) 0.038(2) Uani 1 1 d .
C28 C 0.5501(8) 0.2561(5) -0.0392(5) 0.040(2) Uani 1 1 d .
H28 H 0.5427 0.2539 -0.0814 0.048 Uiso 1 1 calc R
Na2 Na 0.8719(3) 0.21381(17) 0.28198(17) 0.0320(8) Uani 1 1 d .
Na1 Na 1.3535(3) 0.25600(18) 0.26014(17) 0.0352(9) Uani 1 1 d .
Na3 Na 1.1513(3) 0.15999(19) 0.44278(18) 0.0397(10) Uani 1 1 d .
O1W O 1.2539(7) 0.2136(5) 0.5653(4) 0.081(3) Uani 1 1 d .
O18 O 1.3166(11) 0.0872(7) 0.4682(6) 0.135(5) Uani 1 1 d .
C39 C 0.8218(17) 0.0464(10) 0.3593(10) 0.142(7) Uani 1 1 d U
H39A H 0.7783 0.0474 0.3808 0.213 Uiso 1 1 calc R
H39B H 0.7678 0.0408 0.3104 0.213 Uiso 1 1 calc R
H39C H 0.8646 0.0889 0.3686 0.213 Uiso 1 1 calc R
O17 O 1.0500(12) 0.0576(6) 0.4395(7) 0.145(5) Uani 1 1 d .
N1 N 0.9084(14) -0.0139(8) 0.3881(7) 0.115(5) Uani 1 1 d .
C38 C 0.8582(16) -0.0829(7) 0.3724(8) 0.123(7) Uani 1 1 d .
H38A H 0.9107 -0.1141 0.3697 0.184 Uiso 1 1 calc R
H38B H 0.7830 -0.0824 0.3290 0.184 Uiso 1 1 calc R
H38C H 0.8476 -0.0980 0.4080 0.184 Uiso 1 1 calc R
C40 C 1.4116(16) 0.0599(9) 0.5899(8) 0.129(7) Uani 1 1 d .
H40A H 1.3913 0.0238 0.6099 0.193 Uiso 1 1 calc R
H40B H 1.3749 0.1023 0.5901 0.193 Uiso 1 1 calc R
H40C H 1.4959 0.0657 0.6163 0.193 Uiso 1 1 calc R
N2 N 1.3830(17) -0.0166(10) 0.5059(12) 0.177(10) Uani 1 1 d .
C36 C 1.1001(17) -0.0636(10) 0.4586(11) 0.174(10) Uani 1 1 d .
H36A H 1.0588 -0.1026 0.4612 0.262 Uiso 1 1 calc R
H36B H 1.1648 -0.0515 0.5042 0.262 Uiso 1 1 calc R
H36C H 1.1299 -0.0753 0.4307 0.262 Uiso 1 1 calc R
C43 C 1.3377(19) -0.0377(12) 0.4290(9) 0.177(10) Uani 1 1 d .
H43A H 1.3458 0.0010 0.4060 0.265 Uiso 1 1 calc R
H43B H 1.2560 -0.0511 0.4048 0.265 Uiso 1 1 calc R
H43C H 1.3840 -0.0757 0.4297 0.265 Uiso 1 1 calc R
C37 C 1.012(2) -0.0003(11) 0.4253(10) 0.115(6) Uani 1 1 d U
C41 C 1.3676(16) 0.0407(13) 0.5153(12) 0.120(6) Uani 1 1 d .
C42 C 1.4356(19) -0.0712(8) 0.5522(11) 0.167(10) Uani 1 1 d .
H42A H 1.4863 -0.0963 0.5428 0.250 Uiso 1 1 calc R
H42B H 1.3753 -0.1015 0.5474 0.250 Uiso 1 1 calc R
H42C H 1.4815 -0.0535 0.5985 0.250 Uiso 1 1 calc R
O19 O 1.043(2) 0.0797(18) 0.0489(14) 0.401(12) Uani 1 1 d DU
N3 N 0.838(2) 0.075(2) 0.0196(12) 0.401(12) Uani 1 1 d DU
C45 C 0.9306(19) 0.078(3) 0.0031(13) 0.398(12) Uani 1 1 d DU
C47 C 0.707(2) 0.074(2) -0.0284(16) 0.418(14) Uani 1 1 d DU
H47A H 0.6716 0.0823 -0.0030 0.628 Uiso 1 1 calc R
H47B H 0.6828 0.0302 -0.0508 0.628 Uiso 1 1 calc R
H47C H 0.6831 0.1100 -0.0625 0.628 Uiso 1 1 calc R
C49 C 0.272(3) 0.1133(18) 0.0710(13) 0.138(12) Uani 0.50 1 d PDU
H49A H 0.2825 0.0757 0.1009 0.207 Uiso 0.50 1 calc PR
H49B H 0.2853 0.1563 0.0950 0.207 Uiso 0.50 1 calc PR
H49C H 0.3264 0.1088 0.0573 0.207 Uiso 0.50 1 calc PR
N4 N 0.152(2) 0.1121(19) 0.0106(14) 0.218(16) Uani 0.50 1 d PDU
H4A H 0.1226 0.0695 0.0071 0.261 Uiso 0.50 1 calc PR
H4B H 0.1087 0.1418 0.0176 0.261 Uiso 0.50 1 calc PR
C51 C 0.368(3) 0.5734(12) 0.3655(15) 0.098(9) Uani 0.50 1 d PDU
H51A H 0.3804 0.5719 0.3287 0.147 Uiso 0.50 1 calc PR
H51B H 0.4429 0.5737 0.4090 0.147 Uiso 0.50 1 calc PR
H51C H 0.3247 0.6145 0.3614 0.147 Uiso 0.50 1 calc PR
C50 C 0.344(3) 0.4470(13) 0.356(2) 0.134(11) Uani 0.50 1 d PDU
H50A H 0.4287 0.4460 0.3856 0.201 Uiso 0.50 1 calc PR
H50B H 0.3193 0.4391 0.3094 0.201 Uiso 0.50 1 calc PR
H50C H 0.3118 0.4116 0.3704 0.201 Uiso 0.50 1 calc PR
N5 N 0.302(2) 0.5137(14) 0.362(2) 0.196(14) Uani 0.50 1 d PDU
H5A H 0.2269 0.5188 0.3249 0.235 Uiso 0.50 1 calc PR
H5B H 0.2987 0.5133 0.3994 0.235 Uiso 0.50 1 calc PR
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'
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'
Na Na 0.0362 0.0249 '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'
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
N4 C48 H48A 109.5 . .
N4 C48 H48B 109.7 . .
H48A C48 H48B 109.5 . .
N4 C48 H48C 109.3 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C45 C44 H44A 117.1 . .
C45 C44 H44B 106.7 . .
H44A C44 H44B 106.8 . .
C45 C44 H44C 113.2 . .
H44A C44 H44C 106.4 . .
H44B C44 H44C 106.1 . .
N3 C46 H46A 125.6 . .
N3 C46 H46B 121.0 . .
H46A C46 H46B 93.7 . .
N3 C46 H46C 123.4 . .
H46A C46 H46C 92.8 . .
H46B C46 H46C 91.5 . .
O3 Fe2 O15 98.7(3) . 4_566
O3 Fe2 O11 114.1(3) . .
O15 Fe2 O11 87.8(3) 4_566 .
O3 Fe2 O5 150.3(3) . 2_645
O15 Fe2 O5 92.5(3) 4_566 2_645
O11 Fe2 O5 93.6(2) . 2_645
O3 Fe2 O6 90.9(3) . 2_645
O15 Fe2 O6 112.7(3) 4_566 2_645
O11 Fe2 O6 145.4(2) . 2_645
O5 Fe2 O6 59.4(2) 2_645 2_645
O3 Fe2 O12 96.2(3) . .
O15 Fe2 O12 146.9(3) 4_566 .
O11 Fe2 O12 59.1(2) . .
O5 Fe2 O12 88.9(3) 2_645 .
O6 Fe2 O12 96.4(2) 2_645 .
O3 Fe2 C30 108.8(3) . .
O15 Fe2 C30 117.4(3) 4_566 .
O11 Fe2 C30 29.7(3) . .
O5 Fe2 C30 89.8(3) 2_645 .
O6 Fe2 C30 121.6(3) 2_645 .
O12 Fe2 C30 29.5(2) . .
O3 Fe2 C15 120.8(3) . 2_645
O15 Fe2 C15 104.3(3) 4_566 2_645
O11 Fe2 C15 120.5(3) . 2_645
O5 Fe2 C15 29.5(3) 2_645 2_645
O6 Fe2 C15 29.9(3) 2_645 2_645
O12 Fe2 C15 93.0(3) . 2_645
C30 Fe2 C15 107.3(3) . 2_645
O3 Fe2 Na2 120.6(2) . .
O15 Fe2 Na2 46.3(2) 4_566 .
O11 Fe2 Na2 42.52(17) . .
O5 Fe2 Na2 86.81(18) 2_645 .
O6 Fe2 Na2 141.63(18) 2_645 .
O12 Fe2 Na2 100.87(17) . .
C30 Fe2 Na2 71.5(2) . .
C15 Fe2 Na2 114.6(2) 2_645 .
O3 Fe2 Na1 55.5(2) . 1_455
O15 Fe2 Na1 130.3(2) 4_566 1_455
O11 Fe2 Na1 139.80(17) . 1_455
O5 Fe2 Na1 96.61(19) 2_645 1_455
O6 Fe2 Na1 40.24(17) 2_645 1_455
O12 Fe2 Na1 82.29(17) . 1_455
C30 Fe2 Na1 111.5(2) . 1_455
C15 Fe2 Na1 68.3(2) 2_645 1_455
Na2 Fe2 Na1 175.43(9) . 1_455
C16 O7 Fe1 137.4(6) . 2_755
C16 O7 Na2 83.9(6) . 2_755
Fe1 O7 Na2 92.8(2) 2_755 2_755
C16 O7 Na3 118.6(6) . 2_755
Fe1 O7 Na3 103.6(3) 2_755 2_755
Na2 O7 Na3 87.6(2) 2_755 2_755
C16 O8 Na2 102.7(7) . 2_755
O8 C16 O7 122.4(9) . .
O8 C16 C3 119.1(9) . .
O7 C16 C3 118.6(9) . .
O8 C16 Na2 52.8(5) . 2_755
O7 C16 Na2 69.7(5) . 2_755
C3 C16 Na2 171.5(7) . 2_755
O10 Fe1 O7 95.3(3) . 2_745
O10 Fe1 O14 96.4(3) . 4_666
O7 Fe1 O14 110.7(3) 2_745 4_666
O10 Fe1 O2 104.4(3) . .
O7 Fe1 O2 92.0(2) 2_745 .
O14 Fe1 O2 147.6(2) 4_666 .
O10 Fe1 O13 154.3(3) . 4_666
O7 Fe1 O13 86.4(2) 2_745 4_666
O14 Fe1 O13 59.5(2) 4_666 4_666
O2 Fe1 O13 101.1(2) . 4_666
O10 Fe1 O1 95.9(3) . .
O7 Fe1 O1 150.5(3) 2_745 .
O14 Fe1 O1 95.0(3) 4_666 .
O2 Fe1 O1 58.8(2) . .
O13 Fe1 O1 94.9(3) 4_666 .
O10 Fe1 C31 125.2(3) . 4_666
O7 Fe1 C31 99.8(3) 2_745 4_666
O14 Fe1 C31 29.3(3) 4_666 4_666
O2 Fe1 C31 127.1(3) . 4_666
O13 Fe1 C31 30.2(3) 4_666 4_666
O1 Fe1 C31 95.7(3) . 4_666
O10 Fe1 Na2 105.2(2) . .
O7 Fe1 Na2 51.33(19) 2_745 .
O14 Fe1 Na2 152.61(17) 4_666 .
O2 Fe1 Na2 40.66(17) . .
O13 Fe1 Na2 95.91(18) 4_666 .
O1 Fe1 Na2 99.33(19) . .
C31 Fe1 Na2 125.2(2) 4_666 .
O10 Fe1 Na1 63.3(2) . .
O7 Fe1 Na1 129.38(19) 2_745 .
O14 Fe1 Na1 38.44(16) 4_666 .
O2 Fe1 Na1 136.15(17) . .
O13 Fe1 Na1 96.01(18) 4_666 .
O1 Fe1 Na1 79.88(18) . .
C31 Fe1 Na1 66.6(2) 4_666 .
Na2 Fe1 Na1 168.08(9) . .
O9 C29 O10 122.9(9) . .
O9 C29 C17 119.4(9) . .
O10 C29 C17 117.7(9) . .
O9 C29 Na1 41.3(4) . .
O10 C29 Na1 83.0(5) . .
C17 C29 Na1 156.2(7) . .
C31 O13 Fe1 89.0(5) . 4_465
C31 O13 Na3 128.6(6) . 4_465
Fe1 O13 Na3 101.8(2) 4_465 4_465
C30 O12 Fe2 87.4(5) . .
C31 O14 Fe1 91.8(5) . 4_465
C31 O14 Na1 153.7(6) . 4_465
Fe1 O14 Na1 105.1(2) 4_465 4_465
C13 O2 Fe1 91.9(5) . .
C13 O2 Na2 164.9(6) . .
Fe1 O2 Na2 101.2(2) . .
C30 O11 Fe2 92.3(6) . .
C30 O11 Na2 160.9(6) . .
Fe2 O11 Na2 99.1(2) . .
C13 O1 Fe1 91.2(6) . .
C15 O6 Fe2 89.7(5) . 2_655
C15 O6 Na1 152.6(6) . 2_755
Fe2 O6 Na1 101.6(3) 2_655 2_755
C18 C19 C20 120.5(8) . .
C18 C19 C32 118.7(8) . .
C20 C19 C32 120.8(8) . .
C17 C22 C21 123.9(9) . .
C17 C22 H22 118.0 . .
C21 C22 H22 118.1 . .
C10 C9 C8 119.0(9) . .
C10 C9 C14 119.5(9) . .
C8 C9 C14 121.5(9) . .
C3 C2 C1 120.8(9) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C14 O3 Fe2 142.9(7) . .
C14 O3 Na1 78.6(6) . 1_455
Fe2 O3 Na1 90.0(3) . 1_455
C21 C20 C19 120.0(8) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C17 C18 119.6(9) . .
C22 C17 C29 120.9(9) . .
C18 C17 C29 119.6(9) . .
C32 O16 Na2 95.2(6) . 4_565
C32 O16 Na3 145.8(7) . 4_565
Na2 O16 Na3 99.0(3) 4_565 4_565
C15 O5 Fe2 90.3(6) . 2_655
C32 O15 Fe2 160.5(7) . 4_565
C32 O15 Na2 90.5(6) . 4_565
Fe2 O15 Na2 98.3(3) 4_565 4_565
O12 C30 O11 120.9(8) . .
O12 C30 C25 120.2(8) . .
O11 C30 C25 118.8(9) . .
O12 C30 Fe2 63.1(5) . .
O11 C30 Fe2 58.1(5) . .
C25 C30 Fe2 170.9(7) . .
O14 C31 O13 119.7(8) . .
O14 C31 C27 121.4(9) . .
O13 C31 C27 118.9(8) . .
O14 C31 Fe1 58.9(4) . 4_465
O13 C31 Fe1 60.8(4) . 4_465
C27 C31 Fe1 177.6(7) . 4_465
C4 C5 C6 116.4(9) . .
C4 C5 C7 121.5(8) . .
C6 C5 C7 122.0(8) . .
C1 C6 C5 122.9(9) . .
C1 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
C6 C1 C2 118.9(9) . .
C6 C1 C13 121.9(9) . .
C2 C1 C13 119.1(8) . .
C2 C3 C4 119.0(9) . .
C2 C3 C16 121.3(9) . .
C4 C3 C16 119.8(9) . .
C8 C7 C12 117.3(9) . .
C8 C7 C5 120.6(8) . .
C12 C7 C5 122.1(8) . .
C17 C18 C19 118.8(9) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C25 C26 C27 121.4(9) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C25 C24 118.8(8) . .
C26 C25 C30 120.4(8) . .
C24 C25 C30 120.6(8) . .
C7 C12 C11 122.3(9) . .
C7 C12 H12 118.8 . .
C11 C12 H12 118.9 . .
C26 C27 C28 118.8(9) . .
C26 C27 C31 120.1(8) . .
C28 C27 C31 121.1(9) . .
C7 C8 C9 122.3(9) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.9 . .
C29 O9 Na1 117.6(6) . .
O1 C13 O2 117.9(9) . .
O1 C13 C1 121.9(8) . .
O2 C13 C1 120.2(8) . .
C5 C4 C3 121.9(9) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.1 . .
O5 C15 O6 120.6(9) . .
O5 C15 C11 119.7(9) . .
O6 C15 C11 119.7(9) . .
O5 C15 Fe2 60.2(5) . 2_655
O6 C15 Fe2 60.4(5) . 2_655
C11 C15 Fe2 177.9(7) . 2_655
C12 C11 C10 120.2(9) . .
C12 C11 C15 122.0(9) . .
C10 C11 C15 117.8(9) . .
C29 O10 Fe1 139.9(7) . .
C23 C24 C25 122.8(9) . .
C23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C11 C10 C9 119.0(9) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C14 O4 Na1 105.7(7) . 1_455
O4 C14 O3 124.8(10) . .
O4 C14 C9 118.2(10) . .
O3 C14 C9 116.9(10) . .
O4 C14 Na1 50.3(6) . 1_455
O3 C14 Na1 76.3(6) . 1_455
C9 C14 Na1 162.7(8) . 1_455
C22 C21 C20 117.2(9) . .
C22 C21 C23 121.7(8) . .
C20 C21 C23 121.1(8) . .
O16 C32 O15 121.2(9) . .
O16 C32 C19 119.8(8) . .
O15 C32 C19 119.0(9) . .
O16 C32 Na2 58.5(5) . 4_565
O15 C32 Na2 62.9(5) . 4_565
C19 C32 Na2 176.0(7) . 4_565
C24 C23 C28 116.9(9) . .
C24 C23 C21 121.1(9) . .
C28 C23 C21 122.0(8) . .
C27 C28 C23 121.2(9) . .
C27 C28 H28 119.4 . .
C23 C28 H28 119.4 . .
O2 Na2 O11 101.3(3) . .
O2 Na2 O8 111.0(3) . 2_745
O11 Na2 O8 107.8(3) . 2_745
O2 Na2 O16 99.4(3) . 4_566
O11 Na2 O16 121.3(3) . 4_566
O8 Na2 O16 114.7(3) 2_745 4_566
O2 Na2 O15 132.3(3) . 4_566
O11 Na2 O15 73.1(2) . 4_566
O8 Na2 O15 115.8(3) 2_745 4_566
O16 Na2 O15 52.9(2) 4_566 4_566
O2 Na2 O7 74.0(2) . 2_745
O11 Na2 O7 150.3(2) . 2_745
O8 Na2 O7 50.9(2) 2_745 2_745
O16 Na2 O7 88.3(2) 4_566 2_745
O15 Na2 O7 132.0(2) 4_566 2_745
O2 Na2 C32 116.7(3) . 4_566
O11 Na2 C32 96.9(3) . 4_566
O8 Na2 C32 119.8(3) 2_745 4_566
O16 Na2 C32 26.4(2) 4_566 4_566
O15 Na2 C32 26.6(2) 4_566 4_566
O7 Na2 C32 111.6(3) 2_745 4_566
O2 Na2 C16 93.7(3) . 2_745
O11 Na2 C16 130.1(3) . 2_745
O8 Na2 C16 24.6(3) 2_745 2_745
O16 Na2 C16 102.4(3) 4_566 2_745
O15 Na2 C16 126.9(3) 4_566 2_745
O7 Na2 C16 26.4(2) 2_745 2_745
C32 Na2 C16 118.2(3) 4_566 2_745
O2 Na2 Fe2 128.45(19) . .
O11 Na2 Fe2 38.40(16) . .
O8 Na2 Fe2 111.9(2) 2_745 .
O16 Na2 Fe2 87.48(19) 4_566 .
O15 Na2 Fe2 35.45(16) 4_566 .
O7 Na2 Fe2 157.56(18) 2_745 .
C32 Na2 Fe2 61.2(2) 4_566 .
C16 Na2 Fe2 134.9(2) 2_745 .
O2 Na2 Fe1 38.11(16) . .
O11 Na2 Fe1 132.80(19) . .
O8 Na2 Fe1 79.5(2) 2_745 .
O16 Na2 Fe1 94.3(2) 4_566 .
O15 Na2 Fe1 146.9(2) 4_566 .
O7 Na2 Fe1 35.89(14) 2_745 .
C32 Na2 Fe1 120.4(2) 4_566 .
C16 Na2 Fe1 57.7(2) 2_745 .
Fe2 Na2 Fe1 166.55(11) . .
O2 Na2 Na3 88.77(19) . .
O11 Na2 Na3 162.5(2) . .
O8 Na2 Na3 81.4(2) 2_745 .
O16 Na2 Na3 42.01(19) 4_566 .
O15 Na2 Na3 89.51(18) 4_566 .
O7 Na2 Na3 46.41(15) 2_745 .
C32 Na2 Na3 65.7(2) 4_566 .
C16 Na2 Na3 62.5(2) 2_745 .
Fe2 Na2 Na3 124.59(11) . .
Fe1 Na2 Na3 62.66(8) . .
O14 Na1 O9 111.2(3) 4_666 .
O14 Na1 O6 104.6(3) 4_666 2_745
O9 Na1 O6 106.8(3) . 2_745
O14 Na1 O4 109.9(3) 4_666 1_655
O9 Na1 O4 106.6(3) . 1_655
O6 Na1 O4 117.7(3) 2_745 1_655
O14 Na1 O3 119.7(2) 4_666 1_655
O9 Na1 O3 128.3(3) . 1_655
O6 Na1 O3 69.3(2) 2_745 1_655
O4 Na1 O3 48.6(2) 1_655 1_655
O14 Na1 C14 120.6(3) 4_666 1_655
O9 Na1 C14 116.5(3) . 1_655
O6 Na1 C14 93.6(3) 2_745 1_655
O4 Na1 C14 24.0(3) 1_655 1_655
O3 Na1 C14 25.1(3) 1_655 1_655
O14 Na1 C29 90.1(3) 4_666 .
O9 Na1 C29 21.1(2) . .
O6 Na1 C29 115.3(3) 2_745 .
O4 Na1 C29 114.8(3) 1_655 .
O3 Na1 C29 148.6(3) 1_655 .
C14 Na1 C29 131.5(3) 1_655 .
O14 Na1 Fe2 128.71(19) 4_666 1_655
O9 Na1 Fe2 113.2(2) . 1_655
O6 Na1 Fe2 38.14(16) 2_745 1_655
O4 Na1 Fe2 80.4(2) 1_655 1_655
O3 Na1 Fe2 34.50(14) 1_655 1_655
C14 Na1 Fe2 56.5(2) 1_655 1_655
C29 Na1 Fe2 132.3(2) . 1_655
O14 Na1 Fe1 36.47(16) 4_666 .
O9 Na1 Fe1 76.1(2) . .
O6 Na1 Fe1 125.6(2) 2_745 .
O4 Na1 Fe1 112.7(2) 1_655 .
O3 Na1 Fe1 149.79(18) 1_655 .
C14 Na1 Fe1 134.9(3) 1_655 .
C29 Na1 Fe1 55.1(2) . .
Fe2 Na1 Fe1 161.93(11) 1_655 .
O17 Na3 O18 87.9(5) . .
O17 Na3 O16 87.4(4) . 4_566
O18 Na3 O16 172.2(4) . 4_566
O17 Na3 O13 157.3(4) . 4_666
O18 Na3 O13 84.9(3) . 4_666
O16 Na3 O13 97.1(2) 4_566 4_666
O17 Na3 O1W 108.5(4) . .
O18 Na3 O1W 95.8(4) . .
O16 Na3 O1W 91.7(3) 4_566 .
O13 Na3 O1W 93.7(3) 4_666 .
O17 Na3 O7 92.5(4) . 2_745
O18 Na3 O7 89.1(3) . 2_745
O16 Na3 O7 84.9(2) 4_566 2_745
O13 Na3 O7 65.9(2) 4_666 2_745
O1W Na3 O7 158.5(3) . 2_745
O17 Na3 Na2 87.2(3) . .
O18 Na3 Na2 134.4(3) . .
O16 Na3 Na2 39.01(16) 4_566 .
O13 Na3 Na2 82.58(16) 4_666 .
O1W Na3 Na2 128.6(2) . .
O7 Na3 Na2 46.00(15) 2_745 .
C41 O18 Na3 127.2(13) . .
N1 C39 H39A 109.5 . .
N1 C39 H39B 109.4 . .
H39A C39 H39B 109.5 . .
N1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 O17 Na3 159.0(15) . .
C37 N1 C38 126(2) . .
C37 N1 C39 117.4(18) . .
C38 N1 C39 117.0(15) . .
N1 C38 H38A 109.6 . .
N1 C38 H38B 109.4 . .
H38A C38 H38B 109.5 . .
N1 C38 H38C 109.4 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C40 H40A 109.4 . .
C41 C40 H40B 109.7 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.4 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 N2 C42 130(3) . .
C41 N2 C43 117(2) . .
C42 N2 C43 113.0(18) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.4 . .
H36B C36 H36C 109.5 . .
N2 C43 H43A 109.6 . .
N2 C43 H43B 109.6 . .
H43A C43 H43B 109.5 . .
N2 C43 H43C 109.2 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O17 C37 N1 124(2) . .
O17 C37 C36 120(2) . .
N1 C37 C36 117(2) . .
N2 C41 O18 125(3) . .
N2 C41 C40 116(2) . .
O18 C41 C40 119(2) . .
N2 C42 H42A 109.3 . .
N2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N2 C42 H42C 109.6 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C46 N3 C47 111.1(10) . .
C46 N3 C45 119.2(16) . .
C47 N3 C45 128.9(14) . .
O19 C45 C44 123.0(16) . .
O19 C45 N3 124.3(17) . .
C44 C45 N3 110.7(13) . .
N3 C47 H47A 110.7 . .
N3 C47 H47B 114.2 . .
H47A C47 H47B 108.0 . .
N3 C47 H47C 105.9 . .
H47A C47 H47C 108.3 . .
H47B C47 H47C 109.6 . .
N4 C49 H49A 109.5 . .
N4 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N4 C49 H49C 109.4 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 N4 C49 117.3(12) . .
C48 N4 H4A 108.2 . .
C49 N4 H4A 108.0 . .
C48 N4 H4B 107.9 . .
C49 N4 H4B 107.9 . .
H4A N4 H4B 107.2 . .
N5 C51 H51A 109.2 . .
N5 C51 H51B 109.8 . .
H51A C51 H51B 109.5 . .
N5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C50 H50A 109.9 . .
N5 C50 H50B 109.1 . .
H50A C50 H50B 109.4 . .
N5 C50 H50C 109.6 . .
H50A C50 H50C 109.4 . .
H50B C50 H50C 109.4 . .
C51 N5 C50 117.4(12) . .
C51 N5 H5A 108.2 . .
C50 N5 H5A 108.4 . .
C51 N5 H5B 107.6 . .
C50 N5 H5B 107.6 . .
H5A N5 H5B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C48 N4 1.429(10) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C44 C45 1.482(12) .
C44 H44A 0.9894 .
C44 H44B 0.9858 .
C44 H44C 0.9914 .
C46 N3 1.476(11) .
C46 H46A 1.0862 .
C46 H46B 1.0839 .
C46 H46C 1.1165 .
Fe2 O3 1.949(6) .
Fe2 O15 1.975(7) 4_566
Fe2 O11 2.119(6) .
Fe2 O5 2.165(6) 2_645
Fe2 O6 2.170(6) 2_645
Fe2 O12 2.228(6) .
Fe2 C30 2.495(9) .
Fe2 C15 2.496(9) 2_645
Fe2 Na2 3.369(4) .
Fe2 Na1 3.441(4) 1_455
O7 C16 1.266(11) .
O7 Fe1 2.006(6) 2_755
O7 Na2 2.671(7) 2_755
O7 Na3 2.690(7) 2_755
O8 C16 1.208(11) .
O8 Na2 2.311(8) 2_755
C16 C3 1.483(13) .
C16 Na2 2.833(10) 2_755
Fe1 O10 1.980(7) .
Fe1 O7 2.006(6) 2_745
Fe1 O14 2.144(6) 4_666
Fe1 O2 2.150(6) .
Fe1 O13 2.186(6) 4_666
Fe1 O1 2.196(6) .
Fe1 C31 2.503(9) 4_666
Fe1 Na2 3.418(4) .
Fe1 Na1 3.482(4) .
C29 O9 1.234(11) .
C29 O10 1.247(11) .
C29 C17 1.475(12) .
C29 Na1 3.036(10) .
O13 C31 1.260(11) .
O13 Fe1 2.186(6) 4_465
O13 Na3 2.591(7) 4_465
O12 C30 1.230(10) .
O14 C31 1.226(10) .
O14 Fe1 2.144(6) 4_465
O14 Na1 2.242(7) 4_465
O2 C13 1.270(10) .
O2 Na2 2.270(7) .
O11 C30 1.237(10) .
O11 Na2 2.306(7) .
O1 C13 1.220(10) .
O6 C15 1.245(10) .
O6 Fe2 2.170(6) 2_655
O6 Na1 2.269(7) 2_755
C19 C18 1.370(12) .
C19 C20 1.381(12) .
C19 C32 1.476(12) .
C22 C17 1.324(12) .
C22 C21 1.365(12) .
C22 H22 0.9300 .
C9 C10 1.381(12) .
C9 C8 1.390(12) .
C9 C14 1.504(13) .
C2 C3 1.355(12) .
C2 C1 1.361(12) .
C2 H2 0.9300 .
O3 C14 1.236(12) .
O3 Na1 2.834(8) 1_455
C20 C21 1.367(12) .
C20 H20 0.9300 .
C17 C18 1.368(12) .
O16 C32 1.231(10) .
O16 Na2 2.364(7) 4_565
O16 Na3 2.514(8) 4_565
O5 C15 1.228(11) .
O5 Fe2 2.165(6) 2_655
O15 C32 1.236(10) .
O15 Fe2 1.975(7) 4_565
O15 Na2 2.460(7) 4_565
C30 C25 1.488(12) .
C31 C27 1.469(11) .
C31 Fe1 2.503(8) 4_465
C5 C4 1.366(12) .
C5 C6 1.377(12) .
C5 C7 1.475(12) .
C6 C1 1.344(12) .
C6 H6 0.9300 .
C1 C13 1.457(12) .
C3 C4 1.373(12) .
C7 C8 1.360(12) .
C7 C12 1.362(12) .
C18 H18 0.9300 .
C26 C25 1.349(12) .
C26 C27 1.365(12) .
C26 H26 0.9300 .
C25 C24 1.372(12) .
C12 C11 1.368(12) .
C12 H12 0.9300 .
C27 C28 1.374(12) .
C8 H8 0.9300 .
O9 Na1 2.262(7) .
C4 H4 0.9300 .
C15 C11 1.496(12) .
C15 Fe2 2.496(9) 2_655
C11 C10 1.371(12) .
C24 C23 1.355(12) .
C24 H24 0.9300 .
C10 H10 0.9300 .
O4 C14 1.209(12) .
O4 Na1 2.285(8) 1_455
C14 Na1 2.859(11) 1_455
C21 C23 1.489(13) .
C32 Na2 2.762(10) 4_565
C23 C28 1.397(12) .
C28 H28 0.9300 .
Na2 O8 2.311(8) 2_745
Na2 O16 2.364(7) 4_566
Na2 O15 2.460(7) 4_566
Na2 O7 2.671(7) 2_745
Na2 C32 2.762(10) 4_566
Na2 C16 2.833(10) 2_745
Na2 Na3 3.710(5) .
Na1 O14 2.242(7) 4_666
Na1 O6 2.269(7) 2_745
Na1 O4 2.285(8) 1_655
Na1 O3 2.834(8) 1_655
Na1 C14 2.859(11) 1_655
Na1 Fe2 3.441(4) 1_655
Na3 O17 2.385(12) .
Na3 O18 2.426(14) .
Na3 O16 2.514(8) 4_566
Na3 O13 2.591(7) 4_666
Na3 O1W 2.597(9) .
Na3 O7 2.690(7) 2_745
O18 C41 1.28(2) .
C39 N1 1.52(2) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
O17 C37 1.200(19) .
N1 C37 1.21(2) .
N1 C38 1.451(18) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C40 C41 1.53(2) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
N2 C41 1.17(2) .
N2 C42 1.39(2) .
N2 C43 1.59(2) .
C36 C37 1.58(2) .
C36 H36A 0.9602 .
C36 H36B 0.9602 .
C36 H36C 0.9602 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
O19 C45 1.291(13) .
N3 C47 1.485(11) .
N3 C45 1.499(14) .
C47 H47A 0.9687 .
C47 H47B 0.9720 .
C47 H47C 0.9650 .
C49 N4 1.442(10) .
C49 H49A 0.9601 .
C49 H49B 0.9601 .
C49 H49C 0.9601 .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C51 N5 1.434(10) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C50 N5 1.445(10) .
C50 H50A 0.9608 .
C50 H50B 0.9608 .
C50 H50C 0.9608 .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
