#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:25:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128186.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_7128186
loop_
_publ_author_name
'Do, Jean-Louis'
'Titi, Hatem M.'
'Cuccia, Louis A.'
'Friščić, Tomislav'
_publ_section_title
;
 A new class of anionic metallohelicates based on salicylic and
 terephthalic acid units, accessible in solution and by mechanochemistry.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5143
_journal_page_last               5146
_journal_paper_doi               10.1039/d0cc08180a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C90 H97 Fe2 N11 Na6 O36'
_chemical_formula_weight         2158.42
_chemical_name_systematic
'Na6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.5DMF.3Acetone.4H2O'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.020(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9223(9)
_cell_length_b                   28.8141(14)
_cell_length_c                   17.4931(7)
_cell_measurement_reflns_used    14568
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.380
_cell_measurement_theta_min      2.234
_cell_volume                     9966.5(8)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            183477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.380
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.288
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         19672
_refine_ls_number_restraints     1620
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1064P)²+149.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3298
_refine_ls_wR_factor_ref         0.3502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14568
_reflns_number_total             19672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08180a2.cif
_cod_data_source_block           FeH1r
_cod_depositor_comments
'Adding full bibliography for 7128186--7128192.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128186
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.553
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.39953(6) 0.30064(5) 0.21764(6) 0.0242(3) Uani 1 1 d . . . . .
C1V C 0.2319(11) 0.5009(7) 0.1246(16) 0.136(8) Uani 1 1 d . . . . .
H1V H 0.254328 0.480902 0.092776 0.163 Uiso 1 1 calc R U . . .
O1V O 0.1890(9) 0.4859(6) 0.1576(10) 0.148(5) Uani 1 1 d . U . . .
O1 O 1.2139(3) 0.2554(2) 0.2466(3) 0.0336(13) Uani 1 1 d . . . . .
H1A H 1.234550 0.237546 0.279010 0.040 Uiso 1 1 d R U . . .
H1B H 1.232542 0.239217 0.215220 0.040 Uiso 1 1 d R U . . .
Na1 Na 0.1749(3) 0.4120(2) 0.1435(3) 0.0857(17) Uani 1 1 d . . . . .
O2S O 0.2249(4) 0.3822(3) 0.2587(4) 0.066(2) Uani 1 1 d . . . . .
H2SA H 0.207454 0.382876 0.298731 0.080 Uiso 1 1 d R U . . .
H2SB H 0.254756 0.358740 0.264571 0.080 Uiso 1 1 d R U . . .
Fe02 Fe 1.02998(6) 0.29824(5) 0.27756(6) 0.0255(3) Uani 1 1 d . . . . .
N2V N 0.2486(7) 0.5420(5) 0.1303(7) 0.083(3) Uani 1 1 d . . . . .
Na04 Na 1.24096(15) 0.34775(13) 0.50117(17) 0.0330(7) Uani 1 1 d . . . . .
Na05 Na 1.22705(15) 0.26403(12) 0.10076(17) 0.0318(7) Uani 1 1 d . . . . .
Na06 Na 1.18871(17) 0.14140(13) 0.48112(18) 0.0385(8) Uani 1 1 d . . . . .
Na07 Na 0.72237(17) 0.39411(14) 0.56509(18) 0.0401(8) Uani 1 1 d . . . . .
Na8 Na 1.20149(15) 0.25356(12) 0.38926(16) 0.0304(7) Uani 1 1 d . . . . .
C1A C 0.7501(4) 0.2274(3) 0.1276(4) 0.0303(16) Uani 1 1 d . . . . .
C2A C 0.6808(4) 0.2221(3) 0.1316(4) 0.0335(18) Uani 1 1 d . . . . .
H2A H 0.664822 0.194957 0.154480 0.040 Uiso 1 1 calc R U . . .
C3A C 0.6359(4) 0.2553(3) 0.1031(4) 0.0346(18) Uani 1 1 d . . . . .
H3A H 0.589066 0.251291 0.106962 0.041 Uiso 1 1 calc R U . . .
C4A C 0.6582(4) 0.2954(3) 0.0681(4) 0.0344(17) Uani 1 1 d . . . . .
C5A C 0.7265(4) 0.3006(3) 0.0617(5) 0.0311(16) Uani 1 1 d . U . . .
H5A H 0.741819 0.326903 0.036045 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7722(4) 0.2676(3) 0.0925(4) 0.0314(17) Uani 1 1 d . . . . .
H6A H 0.819139 0.272155 0.090031 0.038 Uiso 1 1 calc R U . . .
C7A C 0.6113(4) 0.3331(3) 0.0357(5) 0.0351(18) Uani 1 1 d . . . . .
O8A O 0.6249(3) 0.3577(3) -0.0181(4) 0.0489(17) Uani 1 1 d . . . . .
N9A N 0.5563(3) 0.3390(3) 0.0720(4) 0.0336(15) Uani 1 1 d . . . . .
H9A H 0.554349 0.321011 0.112337 0.040 Uiso 1 1 calc R U . . .
C10A C 0.5010(4) 0.3698(3) 0.0554(5) 0.0317(17) Uani 1 1 d . . . . .
C11A C 0.4987(5) 0.4076(4) 0.0057(6) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.537400 0.415752 -0.018088 0.052 Uiso 1 1 calc R U . . .
C12A C 0.4396(6) 0.4334(4) -0.0090(7) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.437789 0.459302 -0.042742 0.069 Uiso 1 1 calc R U . . .
C13A C 0.3841(5) 0.4213(4) 0.0253(5) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.343708 0.438795 0.013622 0.052 Uiso 1 1 calc R U . . .
C14A C 0.3842(4) 0.3839(3) 0.0773(4) 0.0275(16) Uani 1 1 d . . . . .
C15A C 0.4431(4) 0.3572(3) 0.0910(4) 0.0272(15) Uani 1 1 d . . . . .
C16A C 0.3219(4) 0.3729(3) 0.1123(4) 0.0273(15) Uani 1 1 d . . . . .
O17A O 0.3272(3) 0.3464(2) 0.1716(3) 0.0300(12) Uani 1 1 d . . . . .
O18A O 0.2668(3) 0.3904(2) 0.0843(3) 0.0330(13) Uani 1 1 d . . . . .
O19A O 0.4503(3) 0.3189(2) 0.1338(3) 0.0283(12) Uani 1 1 d . . . . .
C20A C 0.7960(4) 0.1901(3) 0.1619(4) 0.0292(15) Uani 1 1 d . U . . .
O21A O 0.7754(3) 0.1503(2) 0.1683(3) 0.0374(14) Uani 1 1 d . . . . .
N22A N 0.8613(3) 0.2033(3) 0.1862(4) 0.0301(15) Uani 1 1 d . . . . .
H22A H 0.871615 0.232260 0.176876 0.036 Uiso 1 1 calc R U . . .
C23A C 0.9134(4) 0.1762(3) 0.2239(4) 0.0305(15) Uani 1 1 d . . . . .
C24A C 0.9142(5) 0.1282(3) 0.2277(5) 0.0407(19) Uani 1 1 d . . . . .
H24A H 0.876768 0.110907 0.203901 0.049 Uiso 1 1 calc R U . . .
C25A C 0.9697(5) 0.1053(4) 0.2663(6) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.970591 0.072378 0.267885 0.058 Uiso 1 1 calc R U . . .
C26A C 1.0242(4) 0.1306(3) 0.3027(5) 0.0352(17) Uani 1 1 d . . . . .
H26A H 1.061059 0.114750 0.330805 0.042 Uiso 1 1 calc R U . . .
C27A C 1.0250(4) 0.1788(3) 0.2982(4) 0.0291(15) Uani 1 1 d . . . . .
C28A C 0.9690(4) 0.2027(3) 0.2570(4) 0.0264(14) Uani 1 1 d . . . . .
O29A O 0.9660(2) 0.2480(2) 0.2454(3) 0.0278(11) Uani 1 1 d . . . . .
C30A C 1.0846(4) 0.2039(3) 0.3379(4) 0.0265(14) Uani 1 1 d . . . . .
O31A O 1.1297(3) 0.1826(2) 0.3793(3) 0.0328(12) Uani 1 1 d . . . . .
O32A O 1.0884(3) 0.2483(2) 0.3302(3) 0.0290(11) Uani 1 1 d . . . . .
C1B C 0.7677(3) 0.2850(3) 0.4166(4) 0.0255(15) Uani 1 1 d . . . . .
C2B C 0.6993(4) 0.2881(3) 0.4255(4) 0.0305(17) Uani 1 1 d . . . . .
H2B H 0.683938 0.312670 0.455032 0.037 Uiso 1 1 calc R U . . .
C3B C 0.6534(4) 0.2556(3) 0.3920(4) 0.0305(17) Uani 1 1 d . . . . .
H3B H 0.606873 0.258167 0.398296 0.037 Uiso 1 1 calc R U . . .
C4B C 0.6760(4) 0.2192(3) 0.3488(4) 0.0271(15) Uani 1 1 d . . . . .
C5B C 0.7441(3) 0.2146(3) 0.3427(4) 0.0276(16) Uani 1 1 d . . . . .
H5B H 0.759514 0.188759 0.316098 0.033 Uiso 1 1 calc R U . . .
C6B C 0.7906(4) 0.2476(3) 0.3751(4) 0.0286(16) Uani 1 1 d . U . . .
H6B H 0.837200 0.244677 0.369227 0.034 Uiso 1 1 calc R U . . .
C7B C 0.8131(4) 0.3230(3) 0.4504(4) 0.0281(16) Uani 1 1 d . . . . .
O8B O 0.7950(3) 0.3491(2) 0.5011(3) 0.0331(13) Uani 1 1 d . . . . .
N9B N 0.8719(3) 0.3281(3) 0.4220(4) 0.0291(14) Uani 1 1 d . U . . .
H9B H 0.878890 0.308566 0.385098 0.035 Uiso 1 1 calc R U . . .
C10B C 0.9246(4) 0.3602(3) 0.4427(4) 0.0325(17) Uani 1 1 d . . . . .
C11B C 0.9224(5) 0.3971(4) 0.4928(6) 0.053(3) Uani 1 1 d . . . . .
H11B H 0.883131 0.403844 0.516461 0.064 Uiso 1 1 calc R U . . .
C12B C 0.9815(6) 0.4243(5) 0.5069(7) 0.068(4) Uani 1 1 d . . . . .
H12B H 0.981117 0.450754 0.539211 0.081 Uiso 1 1 calc R U . . .
C13B C 1.0393(5) 0.4138(4) 0.4758(7) 0.056(3) Uani 1 1 d . . . . .
H13B H 1.079223 0.431437 0.489863 0.068 Uiso 1 1 calc R U . . .
C14B C 1.0400(4) 0.3774(3) 0.4238(5) 0.0333(17) Uani 1 1 d . . . . .
C15B C 0.9822(4) 0.3497(3) 0.4067(4) 0.0276(15) Uani 1 1 d . . . . .
O16B O 0.9798(3) 0.3124(2) 0.3631(3) 0.0288(11) Uani 1 1 d . . . . .
C17B C 1.1047(4) 0.3682(3) 0.3892(5) 0.0313(16) Uani 1 1 d . . . . .
O18B O 1.1019(3) 0.3423(2) 0.3296(3) 0.0363(13) Uani 1 1 d . . . . .
O19B O 1.1583(3) 0.3859(2) 0.4192(4) 0.0438(15) Uani 1 1 d . . . . .
C20B C 0.6289(4) 0.1840(3) 0.3092(4) 0.0275(15) Uani 1 1 d . . . . .
O21B O 0.6478(3) 0.1465(2) 0.2885(3) 0.0345(13) Uani 1 1 d . . . . .
N22B N 0.5635(3) 0.1979(3) 0.2975(4) 0.0315(15) Uani 1 1 d . . . . .
H22B H 0.555083 0.225748 0.314613 0.038 Uiso 1 1 calc R U . . .
C23B C 0.5069(4) 0.1730(3) 0.2607(4) 0.0283(15) Uani 1 1 d . . . . .
C24B C 0.5034(4) 0.1266(3) 0.2547(5) 0.0347(17) Uani 1 1 d . . . . .
H24B H 0.540212 0.107903 0.276166 0.042 Uiso 1 1 calc R U . . .
C25B C 0.4445(4) 0.1057(4) 0.2164(5) 0.0359(18) Uani 1 1 d . . . . .
H25B H 0.441257 0.072899 0.212809 0.043 Uiso 1 1 calc R U . . .
C26B C 0.3917(4) 0.1331(3) 0.1841(4) 0.0320(16) Uani 1 1 d . U . . .
H26B H 0.352522 0.118896 0.157699 0.038 Uiso 1 1 calc R U . . .
C27B C 0.3948(4) 0.1818(3) 0.1896(4) 0.0265(14) Uani 1 1 d . U . . .
C28B C 0.4517(4) 0.2031(3) 0.2309(4) 0.0237(14) Uani 1 1 d . U . . .
O29B O 0.4592(3) 0.2479(2) 0.2452(3) 0.0268(11) Uani 1 1 d . U . . .
C30B C 0.3373(4) 0.2094(3) 0.1520(4) 0.0274(15) Uani 1 1 d . U . . .
O31B O 0.3381(2) 0.2534(2) 0.1592(3) 0.0274(11) Uani 1 1 d . . . . .
O32B O 0.2897(3) 0.1894(2) 0.1116(3) 0.0362(14) Uani 1 1 d . . . . .
C1C C 0.7587(4) 0.4014(3) 0.1998(5) 0.0296(17) Uani 1 1 d . . . . .
C2C C 0.6884(4) 0.4017(3) 0.1805(4) 0.0342(19) Uani 1 1 d . . . . .
H2C H 0.669823 0.403981 0.127960 0.041 Uiso 1 1 calc R U . . .
C3C C 0.6464(4) 0.3989(3) 0.2361(4) 0.0339(19) Uani 1 1 d . . . . .
H3C H 0.598882 0.397322 0.221838 0.041 Uiso 1 1 calc R U . . .
C4C C 0.6726(4) 0.3983(3) 0.3139(4) 0.0280(16) Uani 1 1 d . . . . .
C5C C 0.7419(4) 0.4012(3) 0.3334(4) 0.0302(18) Uani 1 1 d . . . . .
H5C H 0.760040 0.402716 0.386120 0.036 Uiso 1 1 calc R U . . .
C6C C 0.7851(4) 0.4019(3) 0.2775(4) 0.0322(19) Uani 1 1 d . . . . .
H6C H 0.832611 0.402750 0.291863 0.039 Uiso 1 1 calc R U . . .
C7C C 0.8019(4) 0.3996(3) 0.1351(4) 0.0345(19) Uani 1 1 d . . . . .
O8C O 0.7823(3) 0.4168(3) 0.0720(4) 0.0503(19) Uani 1 1 d . . . . .
N9C N 0.8601(3) 0.3760(3) 0.1504(4) 0.0338(16) Uani 1 1 d . . . . .
H9C H 0.870371 0.366804 0.198347 0.041 Uiso 1 1 calc R U . . .
C10C C 0.9068(4) 0.3642(4) 0.0995(5) 0.038(2) Uani 1 1 d . . . . .
C11C C 0.8950(5) 0.3670(3) 0.0211(5) 0.041(2) Uani 1 1 d . U . . .
H11C H 0.852808 0.378256 -0.002836 0.049 Uiso 1 1 calc R U . . .
C12C C 0.9450(5) 0.3533(5) -0.0241(5) 0.060(3) Uani 1 1 d . . . . .
H12C H 0.937044 0.355459 -0.078695 0.072 Uiso 1 1 calc R U . . .
C13C C 1.0049(5) 0.3369(3) 0.0110(5) 0.0405(19) Uani 1 1 d . U . . .
H13C H 1.038600 0.327718 -0.020062 0.049 Uiso 1 1 calc R U . . .
C14C C 1.0189(4) 0.3330(3) 0.0904(5) 0.036(2) Uani 1 1 d . . . . .
C15C C 0.9697(4) 0.3458(3) 0.1363(4) 0.0307(17) Uani 1 1 d . . . . .
C16C C 1.0869(4) 0.3145(3) 0.1237(4) 0.0292(17) Uani 1 1 d . . . . .
O17C O 1.0910(3) 0.2955(2) 0.1908(3) 0.0320(13) Uani 1 1 d . . . . .
O18C O 1.1352(3) 0.3165(2) 0.0875(3) 0.0337(13) Uani 1 1 d . . . . .
O19C O 0.9760(3) 0.3436(2) 0.2129(3) 0.0294(12) Uani 1 1 d . . . . .
C20C C 0.6303(4) 0.3913(3) 0.3789(4) 0.0277(16) Uani 1 1 d . . . . .
O21C O 0.6533(3) 0.4013(2) 0.4456(3) 0.0343(13) Uani 1 1 d . . . . .
N22C N 0.5681(3) 0.3733(3) 0.3593(4) 0.0328(11) Uani 1 1 d . . . . .
H22C H 0.556071 0.369487 0.309600 0.039 Uiso 1 1 calc R U . . .
C23C C 0.5195(4) 0.3596(3) 0.4071(4) 0.0328(11) Uani 1 1 d . . . . .
C24C C 0.5303(4) 0.3609(4) 0.4865(4) 0.041(2) Uani 1 1 d . . . . .
H24C H 0.571990 0.371801 0.512437 0.050 Uiso 1 1 calc R U . . .
C25C C 0.4785(4) 0.3457(4) 0.5282(5) 0.046(3) Uani 1 1 d . . . . .
H25C H 0.485614 0.345489 0.582854 0.055 Uiso 1 1 calc R U . . .
C26C C 0.4170(4) 0.3310(3) 0.4899(4) 0.0328(11) Uani 1 1 d . . . . .
H26C H 0.381129 0.322916 0.518524 0.039 Uiso 1 1 calc R U . . .
C27C C 0.4073(4) 0.3280(3) 0.4090(4) 0.0282(17) Uani 1 1 d . . . . .
C28C C 0.4587(4) 0.3422(3) 0.3660(4) 0.0261(16) Uani 1 1 d . . . . .
C29C C 0.3417(4) 0.3094(3) 0.3715(4) 0.0267(16) Uani 1 1 d . . . . .
O30C O 0.3379(2) 0.2951(2) 0.3013(3) 0.0288(12) Uani 1 1 d . . . . .
O31C O 0.2927(3) 0.3068(2) 0.4094(3) 0.0318(13) Uani 1 1 d . . . . .
O32C O 0.4548(3) 0.3418(2) 0.2900(3) 0.0276(12) Uani 1 1 d . . . . .
O1D O 1.1587(3) 0.2848(2) 0.5015(3) 0.0340(13) Uani 1 1 d . . . . .
C2D C 1.0979(4) 0.2791(3) 0.5065(4) 0.0326(18) Uani 1 1 d . . . . .
H2D H 1.072102 0.262828 0.465759 0.039 Uiso 1 1 calc R U . . .
N3D N 1.0655(4) 0.2940(3) 0.5638(4) 0.0399(18) Uani 1 1 d . . . . .
C4D C 1.1001(6) 0.3203(4) 0.6280(5) 0.055(3) Uani 1 1 d . . . . .
H4DA H 1.099599 0.302691 0.675828 0.083 Uiso 1 1 calc R U . . .
H4DB H 1.077053 0.350086 0.632375 0.083 Uiso 1 1 calc R U . . .
H4DC H 1.147028 0.325967 0.618984 0.083 Uiso 1 1 calc R U . . .
C5D C 0.9932(5) 0.2845(5) 0.5669(6) 0.054(3) Uani 1 1 d . . . . .
H5DA H 0.973472 0.270713 0.518114 0.082 Uiso 1 1 calc R U . . .
H5DB H 0.969837 0.313660 0.575471 0.082 Uiso 1 1 calc R U . . .
H5DC H 0.988295 0.263003 0.609212 0.082 Uiso 1 1 calc R U . . .
O1E O 1.2283(5) 0.0874(4) 0.3902(5) 0.073(2) Uani 1 1 d . . . . .
C2E C 1.2424(9) 0.0744(7) 0.3260(9) 0.092(4) Uani 1 1 d . . . . .
C3E C 1.2153(9) 0.1060(8) 0.2564(9) 0.110(6) Uani 1 1 d . . . . .
H3EA H 1.225192 0.138552 0.269630 0.165 Uiso 1 1 calc R U . . .
H3EB H 1.166347 0.101831 0.244509 0.165 Uiso 1 1 calc R U . . .
H3EC H 1.237467 0.097483 0.211333 0.165 Uiso 1 1 calc R U . . .
C4E C 1.2892(12) 0.0381(8) 0.3121(13) 0.139(8) Uani 1 1 d . . . . .
H4EA H 1.292004 0.035745 0.256710 0.208 Uiso 1 1 calc R U . . .
H4EB H 1.273546 0.008555 0.331135 0.208 Uiso 1 1 calc R U . . .
H4EC H 1.334038 0.045453 0.339087 0.208 Uiso 1 1 calc R U . . .
O1F O 1.2710(3) 0.2943(2) -0.0136(3) 0.0322(13) Uani 1 1 d . . . . .
C2F C 1.3334(4) 0.2873(3) -0.0133(4) 0.0313(18) Uani 1 1 d . . . . .
H2F H 1.356986 0.272462 0.030525 0.038 Uiso 1 1 calc R U . . .
N3F N 1.3683(4) 0.2991(3) -0.0699(4) 0.0365(17) Uani 1 1 d . . . . .
C4F C 1.3354(7) 0.3225(4) -0.1381(6) 0.059(3) Uani 1 1 d . . . . .
H4FA H 1.349099 0.307793 -0.184292 0.089 Uiso 1 1 calc R U . . .
H4FB H 1.348791 0.355246 -0.136800 0.089 Uiso 1 1 calc R U . . .
H4FC H 1.286228 0.320220 -0.139191 0.089 Uiso 1 1 calc R U . . .
C5F C 1.4388(5) 0.2878(4) -0.0678(5) 0.045(2) Uani 1 1 d . . . . .
H5FA H 1.454053 0.270995 -0.020197 0.068 Uiso 1 1 calc R U . . .
H5FB H 1.465091 0.316484 -0.069646 0.068 Uiso 1 1 calc R U . . .
H5FC H 1.445346 0.268366 -0.112258 0.068 Uiso 1 1 calc R U . . .
O1H O 1.1214(4) 0.0795(3) 0.5144(5) 0.069(2) Uani 1 1 d G U . . .
C2H C 1.0695(4) 0.0595(4) 0.4823(9) 0.153(6) Uani 1 1 d G U . . .
H2H H 1.033258 0.080404 0.467896 0.184 Uiso 1 1 calc R U . . .
N3H N 1.0549(8) 0.0192(5) 0.4654(10) 0.174(6) Uani 1 1 d G U . . .
C4H C 1.1236(12) -0.0022(6) 0.4311(15) 0.193(8) Uani 1 1 d G U . . .
H4HA H 1.118870 0.001702 0.375023 0.290 Uiso 1 1 calc R U . . .
H4HB H 1.128237 -0.035237 0.443817 0.290 Uiso 1 1 calc R U . . .
H4HC H 1.163844 0.014524 0.454351 0.290 Uiso 1 1 calc R U . . .
C5H C 0.9925(17) -0.0014(12) 0.413(2) 0.227(10) Uani 1 1 d . U . . .
H5HA H 0.950891 0.012439 0.427575 0.341 Uiso 1 1 calc R U . . .
H5HB H 0.991177 -0.035078 0.420157 0.341 Uiso 1 1 calc R U . . .
H5HC H 0.996430 0.005720 0.359098 0.341 Uiso 1 1 calc R U . . .
O1K O 0.7993(14) 0.4493(8) 0.5899(15) 0.071(6) Uani 0.370(19) 1 d G U P A 1
C2K C 0.8212(13) 0.4877(8) 0.5882(15) 0.121(15) Uani 0.370(19) 1 d G U P A 1
C3K C 0.822(3) 0.5109(15) 0.504(2) 0.142(19) Uani 0.370(19) 1 d G U P A 1
H3KA H 0.788244 0.495373 0.466480 0.214 Uiso 0.370(19) 1 calc R U P A 1
H3KB H 0.866772 0.507468 0.487084 0.214 Uiso 0.370(19) 1 calc R U P A 1
H3KC H 0.810547 0.543977 0.505974 0.214 Uiso 0.370(19) 1 calc R U P A 1
C4K C 0.837(3) 0.5208(12) 0.651(2) 0.119(8) Uani 0.370(19) 1 d G U P A 1
H4KA H 0.850724 0.550443 0.630091 0.178 Uiso 0.370(19) 1 calc R U P A 1
H4KB H 0.874346 0.508669 0.687431 0.178 Uiso 0.370(19) 1 calc R U P A 1
H4KC H 0.797237 0.525533 0.677697 0.178 Uiso 0.370(19) 1 calc R U P A 1
O1R O 0.5554(5) 0.4826(3) 0.6925(6) 0.082(3) Uani 1 1 d . . . . .
C2R C 0.5643(7) 0.5141(5) 0.7379(8) 0.073(3) Uani 1 1 d . . . . .
C3R C 0.6239(11) 0.5435(8) 0.7445(13) 0.135(7) Uani 1 1 d . U . . .
H3RA H 0.650789 0.536283 0.702653 0.203 Uiso 1 1 calc R U . . .
H3RB H 0.651202 0.537828 0.794157 0.203 Uiso 1 1 calc R U . . .
H3RC H 0.610095 0.576105 0.741158 0.203 Uiso 1 1 calc R U . . .
C4R C 0.5152(11) 0.5275(8) 0.7897(13) 0.130(6) Uani 1 1 d . U . . .
H4RA H 0.524712 0.559211 0.808133 0.195 Uiso 1 1 calc R U . . .
H4RB H 0.518563 0.506193 0.833630 0.195 Uiso 1 1 calc R U . . .
H4RC H 0.469460 0.526069 0.761858 0.195 Uiso 1 1 calc R U . . .
O1T O 0.0798(6) 0.4211(5) 0.2038(7) 0.117(4) Uani 1 1 d . . . . .
H1TA H 0.050327 0.396955 0.208056 0.140 Uiso 1 1 d R U . . .
H1TB H 0.070687 0.440401 0.241707 0.140 Uiso 1 1 d R U . . .
O2T O 0.6414(4) 0.4076(3) 0.6475(4) 0.0544(19) Uani 1 1 d . . . . .
H2TA H 0.610293 0.424101 0.644686 0.065 Uiso 1 1 d R U . . .
H2TB H 0.642723 0.391090 0.690875 0.065 Uiso 1 1 d R U . . .
C3V C 0.2144(8) 0.5755(6) 0.1726(11) 0.099(5) Uani 1 1 d . . . . .
H3VA H 0.244994 0.586335 0.217140 0.148 Uiso 1 1 calc R U . . .
H3VB H 0.174441 0.561146 0.190344 0.148 Uiso 1 1 calc R U . . .
H3VC H 0.200277 0.601919 0.139114 0.148 Uiso 1 1 calc R U . . .
C4V C 0.3102(10) 0.5560(8) 0.0965(11) 0.117(6) Uani 1 1 d . . . . .
H4VA H 0.298002 0.564313 0.042247 0.175 Uiso 1 1 calc R U . . .
H4VB H 0.342437 0.530150 0.100202 0.175 Uiso 1 1 calc R U . . .
H4VC H 0.330991 0.582815 0.124621 0.175 Uiso 1 1 calc R U . . .
O1L O 0.7828(9) 0.4627(6) 0.5609(11) 0.083(4) Uani 0.630(19) 1 d . U P A 2
C2L C 0.8044(17) 0.4842(9) 0.6193(16) 0.088(7) Uani 0.630(19) 1 d . U P A 2
C4L C 0.8788(17) 0.4990(11) 0.649(2) 0.119(8) Uani 0.630(19) 1 d . U P A 2
H4LA H 0.899305 0.475694 0.685773 0.178 Uiso 0.630(19) 1 calc R U P A 2
H4LB H 0.878461 0.529147 0.674984 0.178 Uiso 0.630(19) 1 calc R U P A 2
H4LC H 0.905243 0.501236 0.605642 0.178 Uiso 0.630(19) 1 calc R U P A 2
C3L C 0.751(2) 0.5239(17) 0.635(2) 0.19(2) Uani 0.630(19) 1 d . . P A 2
H3LA H 0.734984 0.539524 0.586452 0.280 Uiso 0.630(19) 1 calc R U P A 2
H3LB H 0.773217 0.546547 0.671573 0.280 Uiso 0.630(19) 1 calc R U P A 2
H3LC H 0.712800 0.509813 0.656478 0.280 Uiso 0.630(19) 1 calc R U P A 2
O1U O 1.2764(14) 0.4266(14) 0.530(3) 0.077(8) Uani 0.228(19) 1 d G U P B 1
C2U C 1.3212(11) 0.4558(10) 0.5514(18) 0.084(9) Uani 0.228(19) 1 d G U P B 1
H2U H 1.317913 0.471742 0.598316 0.100 Uiso 0.228(19) 1 calc R U P B 1
N3U N 1.3729(11) 0.4659(7) 0.5134(12) 0.114(16) Uani 0.228(19) 1 d DG U P B 1
C4U C 1.380(2) 0.443(2) 0.441(2) 0.12(2) Uani 0.228(19) 1 d DG U P B 1
H4U1 H 1.388207 0.410168 0.450218 0.181 Uiso 0.228(19) 1 calc R U P B 1
H4U2 H 1.418371 0.457030 0.419082 0.181 Uiso 0.228(19) 1 calc R U P B 1
H4U3 H 1.338616 0.447674 0.405757 0.181 Uiso 0.228(19) 1 calc R U P B 1
C5U C 1.413(5) 0.507(3) 0.527(4) 0.14(2) Uani 0.228(19) 1 d D U P B 1
H5U1 H 1.383970 0.534580 0.522977 0.211 Uiso 0.228(19) 1 calc R U P B 1
H5U2 H 1.444828 0.509403 0.487660 0.211 Uiso 0.228(19) 1 calc R U P B 1
H5U3 H 1.439230 0.505904 0.577964 0.211 Uiso 0.228(19) 1 calc R U P B 1
O1I O 1.3006(8) 0.4154(5) 0.5261(10) 0.092(5) Uani 0.772(19) 1 d . U P B 2
C2I C 1.3488(13) 0.4383(9) 0.5063(15) 0.101(6) Uani 0.772(19) 1 d . U P B 2
H2I H 1.363223 0.431734 0.457686 0.122 Uiso 0.772(19) 1 calc R U P B 2
N3I N 1.3811(11) 0.4713(6) 0.5489(11) 0.131(8) Uani 0.772(19) 1 d G U P B 2
C4I C 1.4459(11) 0.4807(10) 0.5236(19) 0.192(14) Uani 0.772(19) 1 d G U P B 2
H4I1 H 1.476625 0.454724 0.537970 0.289 Uiso 0.772(19) 1 calc R U P B 2
H4I2 H 1.464784 0.509193 0.548176 0.289 Uiso 0.772(19) 1 calc R U P B 2
H4I3 H 1.440351 0.484569 0.467565 0.289 Uiso 0.772(19) 1 calc R U P B 2
C5I C 1.3411(18) 0.4882(8) 0.5975(16) 0.140(10) Uani 0.772(19) 1 d . U P B 2
H5I1 H 1.295966 0.474442 0.586484 0.210 Uiso 0.772(19) 1 calc R U P B 2
H5I2 H 1.337772 0.521997 0.591464 0.210 Uiso 0.772(19) 1 calc R U P B 2
H5I3 H 1.359939 0.480750 0.650455 0.210 Uiso 0.772(19) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
O29B Fe01 O19A 92.3(2) . . ?
O29B Fe01 O32C 91.9(2) . . ?
O19A Fe01 O32C 91.2(2) . . ?
O29B Fe01 O31B 85.1(2) . . ?
O19A Fe01 O31B 98.0(2) . . ?
O32C Fe01 O31B 170.5(2) . . ?
O29B Fe01 O30C 99.5(2) . . ?
O19A Fe01 O30C 167.9(3) . . ?
O32C Fe01 O30C 85.6(2) . . ?
O31B Fe01 O30C 86.0(2) . . ?
O29B Fe01 O17A 167.9(2) . . ?
O19A Fe01 O17A 86.3(2) . . ?
O32C Fe01 O17A 100.1(2) . . ?
O31B Fe01 O17A 83.2(2) . . ?
O30C Fe01 O17A 82.8(2) . . ?
O1V C1V N2V 121(2) . . ?
O1V C1V Na1 44.2(12) . . ?
N2V C1V Na1 165.3(18) . . ?
C1V O1V Na1 113.6(16) . . ?
Na8 O1 Na05 175.7(3) . . ?
O1V Na1 O1T 86.4(6) . . ?
O1V Na1 O18A 102.7(6) . . ?
O1T Na1 O18A 170.9(5) . . ?
O1V Na1 O2S 103.4(6) . . ?
O1T Na1 O2S 86.2(4) . . ?
O18A Na1 O2S 90.6(3) . . ?
O1V Na1 O1H 92.4(6) . 4_465 ?
O1T Na1 O1H 97.1(4) . 4_465 ?
O18A Na1 O1H 83.7(3) . 4_465 ?
O2S Na1 O1H 164.0(4) . 4_465 ?
O1V Na1 C1V 22.2(6) . . ?
O1T Na1 C1V 108.3(6) . . ?
O18A Na1 C1V 80.8(5) . . ?
O2S Na1 C1V 107.6(6) . . ?
O1H Na1 C1V 86.3(6) 4_465 . ?
O1V Na1 O18C 165.8(5) . 1_455 ?
O1T Na1 O18C 93.2(4) . 1_455 ?
O18A Na1 O18C 78.3(2) . 1_455 ?
O2S Na1 O18C 90.7(3) . 1_455 ?
O1H Na1 O18C 73.5(3) 4_465 1_455 ?
C1V Na1 O18C 152.3(6) . 1_455 ?
O1V Na1 Na06 122.7(5) . 4_465 ?
O1T Na1 Na06 128.0(4) . 4_465 ?
O18A Na1 Na06 47.53(18) . 4_465 ?
O2S Na1 Na06 120.8(3) . 4_465 ?
O1H Na1 Na06 45.8(2) 4_465 4_465 ?
C1V Na1 Na06 104.3(6) . 4_465 ?
O18C Na1 Na06 48.02(15) 1_455 4_465 ?
O16B Fe02 O19C 90.4(2) . . ?
O16B Fe02 O29A 89.9(2) . . ?
O19C Fe02 O29A 92.0(2) . . ?
O16B Fe02 O32A 97.0(2) . . ?
O19C Fe02 O32A 172.2(2) . . ?
O29A Fe02 O32A 85.6(2) . . ?
O16B Fe02 O18B 85.7(2) . . ?
O19C Fe02 O18B 98.5(3) . . ?
O29A Fe02 O18B 168.6(2) . . ?
O32A Fe02 O18B 84.6(2) . . ?
O16B Fe02 O17C 169.1(3) . . ?
O19C Fe02 O17C 86.1(2) . . ?
O29A Fe02 O17C 100.5(2) . . ?
O32A Fe02 O17C 87.1(2) . . ?
O18B Fe02 O17C 84.7(2) . . ?
C1V N2V C3V 123.2(17) . . ?
C1V N2V C4V 117.3(17) . . ?
C3V N2V C4V 119.4(14) . . ?
O1I Na04 O19B 91.6(4) . . ?
O32B Na04 O19B 158.0(3) 4_666 . ?
O32B Na04 O31C 99.5(2) 4_666 1_655 ?
O19B Na04 O31C 98.9(2) . 1_655 ?
O32B Na04 O1U 100.4(11) 4_666 . ?
O19B Na04 O1U 81.3(11) . . ?
O31C Na04 O1U 118.4(9) 1_655 . ?
O1I Na04 O1D 163.9(6) . . ?
O32B Na04 O1D 82.4(2) 4_666 . ?
O19B Na04 O1D 85.9(2) . . ?
O31C Na04 O1D 88.8(2) 1_655 . ?
O1U Na04 O1D 151.4(8) . . ?
O1I Na04 Na8 150.4(6) . . ?
O32B Na04 Na8 99.0(2) 4_666 . ?
O19B Na04 Na8 85.7(2) . . ?
O31C Na04 Na8 44.50(15) 1_655 . ?
O1U Na04 Na8 156.4(11) . . ?
O1D Na04 Na8 45.38(15) . . ?
O32B Na04 Na05 41.46(18) 4_666 4_566 ?
O19B Na04 Na05 128.0(2) . 4_566 ?
O31C Na04 Na05 87.05(19) 1_655 4_566 ?
O1U Na04 Na05 139.6(11) . 4_566 ?
O1D Na04 Na05 42.42(15) . 4_566 ?
Na8 Na04 Na05 63.07(9) . 4_566 ?
O31B Na05 O18C 143.7(3) 1_655 . ?
O31B Na05 O1F 89.4(2) 1_655 . ?
O18C Na05 O1F 92.4(2) . . ?
O31B Na05 O32B 54.1(2) 1_655 1_655 ?
O18C Na05 O32B 159.7(3) . 1_655 ?
O1F Na05 O32B 98.3(2) . 1_655 ?
O31B Na05 O1D 129.4(2) 1_655 4_565 ?
O18C Na05 O1D 86.7(2) . 4_565 ?
O1F Na05 O1D 81.5(2) . 4_565 ?
O32B Na05 O1D 78.0(2) 1_655 4_565 ?
O31B Na05 O1 76.30(19) 1_655 . ?
O18C Na05 O1 89.3(2) . . ?
O1F Na05 O1 157.7(2) . . ?
O32B Na05 O1 87.3(2) 1_655 . ?
O1D Na05 O1 120.9(2) 4_565 . ?
O31B Na05 C30B 27.4(2) 1_655 1_655 ?
O18C Na05 C30B 166.5(2) . 1_655 ?
O1F Na05 C30B 96.9(2) . 1_655 ?
O32B Na05 C30B 27.0(2) 1_655 1_655 ?
O1D Na05 C30B 104.4(3) 4_565 1_655 ?
O1 Na05 C30B 78.4(2) . 1_655 ?
O31B Na05 Na06 119.56(19) 1_655 4_565 ?
O18C Na05 Na06 47.68(15) . 4_565 ?
O1F Na05 Na06 45.42(16) . 4_565 ?
O32B Na05 Na06 143.07(18) 1_655 4_565 ?
O1D Na05 Na06 87.82(17) 4_565 4_565 ?
O1 Na05 Na06 128.69(19) . 4_565 ?
C30B Na05 Na06 138.8(2) 1_655 4_565 ?
O31B Na05 Na04 88.32(18) 1_655 4_565 ?
O18C Na05 Na04 127.90(19) . 4_565 ?
O1F Na05 Na04 82.52(17) . 4_565 ?
O32B Na05 Na04 38.13(14) 1_655 4_565 ?
O1D Na05 Na04 41.22(16) 4_565 4_565 ?
O1 Na05 Na04 113.63(19) . 4_565 ?
C30B Na05 Na04 63.44(18) 1_655 4_565 ?
Na06 Na05 Na04 115.17(11) 4_565 4_565 ?
O31B Na05 Na8 115.16(16) 1_655 4_565 ?
O18C Na05 Na8 88.82(16) . 4_565 ?
O1F Na05 Na8 41.42(15) . 4_565 ?
O32B Na05 Na8 87.95(16) 1_655 4_565 ?
O1D Na05 Na8 40.05(14) 4_565 4_565 ?
O1 Na05 Na8 160.92(19) . 4_565 ?
C30B Na05 Na8 104.65(18) 1_655 4_565 ?
Na06 Na05 Na8 60.74(9) 4_565 4_565 ?
Na04 Na05 Na8 54.43(8) 4_565 4_565 ?
O31A Na06 O1H 109.0(3) . . ?
O31A Na06 O18A 168.9(3) . 4_666 ?
O1H Na06 O18A 82.1(3) . 4_666 ?
O31A Na06 O1E 90.0(3) . . ?
O1H Na06 O1E 85.2(3) . . ?
O18A Na06 O1E 90.9(3) 4_666 . ?
O31A Na06 O1F 85.3(2) . 4_566 ?
O1H Na06 O1F 163.4(3) . 4_566 ?
O18A Na06 O1F 83.8(2) 4_666 4_566 ?
O1E Na06 O1F 103.8(3) . 4_566 ?
O31A Na06 O18C 95.6(2) . 4_566 ?
O1H Na06 O18C 83.0(3) . 4_566 ?
O18A Na06 O18C 85.6(2) 4_666 4_566 ?
O1E Na06 O18C 168.1(3) . 4_566 ?
O1F Na06 O18C 87.2(2) 4_566 4_566 ?
O31A Na06 Na1 144.4(2) . 4_666 ?
O1H Na06 Na1 46.9(2) . 4_666 ?
O18A Na06 Na1 44.56(18) 4_666 4_666 ?
O1E Na06 Na1 109.7(3) . 4_666 ?
O1F Na06 Na1 116.51(19) 4_566 4_666 ?
O18C Na06 Na1 60.3(2) 4_566 4_666 ?
O31A Na06 Na05 96.6(2) . 4_566 ?
O1H Na06 Na05 122.6(2) . 4_566 ?
O18A Na06 Na05 76.84(17) 4_666 4_566 ?
O1E Na06 Na05 146.7(3) . 4_566 ?
O1F Na06 Na05 44.80(15) 4_566 4_566 ?
O18C Na06 Na05 43.01(15) 4_566 4_566 ?
Na1 Na06 Na05 83.16(14) 4_666 4_566 ?
O31A Na06 Na8 42.81(17) . . ?
O1H Na06 Na8 149.2(3) . . ?
O18A Na06 Na8 126.48(19) 4_666 . ?
O1E Na06 Na8 103.6(3) . . ?
O1F Na06 Na8 42.80(15) 4_566 . ?
O18C Na06 Na8 87.59(19) 4_566 . ?
Na1 Na06 Na8 145.12(17) 4_666 . ?
Na05 Na06 Na8 62.94(10) 4_566 . ?
O1K Na07 O2T 105.9(7) . . ?
O1L Na07 O2T 106.2(5) . . ?
O1K Na07 O8B 92.2(7) . . ?
O1L Na07 O8B 96.0(5) . . ?
O2T Na07 O8B 155.6(3) . . ?
O1K Na07 O21A 90.2(7) . 4_566 ?
O2T Na07 O21A 84.0(2) . 4_566 ?
O8B Na07 O21A 79.6(2) . 4_566 ?
O1K Na07 O21C 115.1(7) . . ?
O1L Na07 O21C 98.4(5) . . ?
O2T Na07 O21C 99.2(3) . . ?
O8B Na07 O21C 87.2(2) . . ?
O21A Na07 O21C 151.9(3) 4_566 . ?
O32A Na8 O31C 141.1(3) . 1_655 ?
O32A Na8 O1D 88.1(2) . . ?
O31C Na8 O1D 88.7(2) 1_655 . ?
O32A Na8 O1F 133.3(2) . 4_566 ?
O31C Na8 O1F 84.5(2) 1_655 4_566 ?
O1D Na8 O1F 82.7(2) . 4_566 ?
O32A Na8 O31A 53.7(2) . . ?
O31C Na8 O31A 164.8(2) 1_655 . ?
O1D Na8 O31A 96.1(2) . . ?
O1F Na8 O31A 81.9(2) 4_566 . ?
O32A Na8 O1 76.93(19) . . ?
O31C Na8 O1 88.2(2) 1_655 . ?
O1D Na8 O1 151.7(2) . . ?
O1F Na8 O1 124.9(2) 4_566 . ?
O31A Na8 O1 94.1(2) . . ?
O32A Na8 C30A 27.4(2) . . ?
O31C Na8 C30A 167.2(3) 1_655 . ?
O1D Na8 C30A 95.1(2) . . ?
O1F Na8 C30A 108.1(2) 4_566 . ?
O31A Na8 C30A 26.5(2) . . ?
O1 Na8 C30A 82.6(2) . . ?
O32A Na8 Na04 116.49(19) . . ?
O31C Na8 Na04 43.52(15) 1_655 . ?
O1D Na8 Na04 46.28(17) . . ?
O1F Na8 Na04 88.80(17) 4_566 . ?
O31A Na8 Na04 142.23(17) . . ?
O1 Na8 Na04 120.60(19) . . ?
C30A Na8 Na04 136.4(2) . . ?
O32A Na8 Na06 91.22(18) . . ?
O31C Na8 Na06 127.15(19) 1_655 . ?
O1D Na8 Na06 85.45(18) . . ?
O1F Na8 Na06 42.62(16) 4_566 . ?
O31A Na8 Na06 39.57(14) . . ?
O1 Na8 Na06 118.28(19) . . ?
C30A Na8 Na06 65.46(19) . . ?
Na04 Na8 Na06 118.80(11) . . ?
O32A Na8 Na05 115.74(16) . 4_566 ?
O31C Na8 Na05 86.02(15) 1_655 4_566 ?
O1D Na8 Na05 41.97(15) . 4_566 ?
O1F Na8 Na05 40.71(14) 4_566 4_566 ?
O31A Na8 Na05 88.00(15) . 4_566 ?
O1 Na8 Na05 165.03(18) . 4_566 ?
C30A Na8 Na05 105.00(17) . 4_566 ?
Na04 Na8 Na05 62.50(9) . 4_566 ?
Na06 Na8 Na05 56.31(9) . 4_566 ?
C2A C1A C6A 118.3(8) . . ?
C2A C1A C20A 117.6(8) . . ?
C6A C1A C20A 124.1(7) . . ?
C3A C2A C1A 120.9(8) . . ?
C2A C3A C4A 120.5(8) . . ?
C5A C4A C3A 119.3(8) . . ?
C5A C4A C7A 117.7(8) . . ?
C3A C4A C7A 123.0(8) . . ?
C6A C5A C4A 120.1(8) . . ?
C5A C6A C1A 120.7(7) . . ?
O8A C7A N9A 123.8(9) . . ?
O8A C7A C4A 121.3(8) . . ?
N9A C7A C4A 114.8(7) . . ?
C7A N9A C10A 129.9(7) . . ?
C11A C10A N9A 125.7(7) . . ?
C11A C10A C15A 120.4(8) . . ?
N9A C10A C15A 113.8(7) . . ?
C12A C11A C10A 119.8(8) . . ?
C13A C12A C11A 119.7(9) . . ?
C12A C13A C14A 122.7(9) . . ?
C15A C14A C13A 117.8(7) . . ?
C15A C14A C16A 122.6(7) . . ?
C13A C14A C16A 119.6(7) . . ?
O19A C15A C14A 125.7(7) . . ?
O19A C15A C10A 114.8(7) . . ?
C14A C15A C10A 119.5(8) . . ?
O18A C16A O17A 122.6(7) . . ?
O18A C16A C14A 119.4(7) . . ?
O17A C16A C14A 118.0(7) . . ?
C16A O17A Fe01 133.5(5) . . ?
C16A O18A Na1 129.8(5) . . ?
C16A O18A Na06 126.5(5) . 4_465 ?
Na1 O18A Na06 87.9(3) . 4_465 ?
C15A O19A Fe01 128.0(5) . . ?
O21A C20A N22A 123.1(8) . . ?
O21A C20A C1A 121.0(7) . . ?
N22A C20A C1A 115.9(7) . . ?
C20A O21A Na07 124.2(5) . 4_565 ?
C20A N22A C23A 127.8(8) . . ?
C24A C23A N22A 125.7(8) . . ?
C24A C23A C28A 121.1(8) . . ?
N22A C23A C28A 113.1(8) . . ?
C23A C24A C25A 120.1(9) . . ?
C24A C25A C26A 120.2(10) . . ?
C27A C26A C25A 120.7(8) . . ?
C26A C27A C28A 119.8(8) . . ?
C26A C27A C30A 118.3(7) . . ?
C28A C27A C30A 121.9(8) . . ?
O29A C28A C23A 116.9(7) . . ?
O29A C28A C27A 125.0(7) . . ?
C23A C28A C27A 118.1(8) . . ?
C28A O29A Fe02 131.9(5) . . ?
O31A C30A O32A 120.3(7) . . ?
O31A C30A C27A 120.6(8) . . ?
O32A C30A C27A 119.2(7) . . ?
O31A C30A Na8 63.4(4) . . ?
O32A C30A Na8 57.8(4) . . ?
C27A C30A Na8 171.1(5) . . ?
C30A O31A Na06 162.8(5) . . ?
C30A O31A Na8 90.1(5) . . ?
Na06 O31A Na8 97.6(2) . . ?
C30A O32A Fe02 136.3(5) . . ?
C30A O32A Na8 94.8(4) . . ?
Fe02 O32A Na8 128.6(3) . . ?
C2B C1B C6B 119.2(7) . . ?
C2B C1B C7B 117.5(7) . . ?
C6B C1B C7B 123.2(6) . . ?
C3B C2B C1B 120.9(8) . . ?
C2B C3B C4B 119.7(7) . . ?
C5B C4B C3B 119.7(7) . . ?
C5B C4B C20B 117.9(7) . . ?
C3B C4B C20B 122.4(7) . . ?
C4B C5B C6B 120.9(8) . . ?
C5B C6B C1B 119.3(7) . . ?
O8B C7B N9B 122.8(8) . . ?
O8B C7B C1B 120.5(7) . . ?
N9B C7B C1B 116.6(7) . . ?
C7B O8B Na07 158.0(5) . . ?
C7B N9B C10B 129.4(7) . . ?
C11B C10B C15B 122.6(8) . . ?
C11B C10B N9B 126.0(8) . . ?
C15B C10B N9B 111.4(7) . . ?
C10B C11B C12B 116.7(9) . . ?
C13B C12B C11B 122.2(10) . . ?
C12B C13B C14B 120.2(9) . . ?
C13B C14B C15B 119.7(8) . . ?
C13B C14B C17B 118.2(8) . . ?
C15B C14B C17B 122.1(8) . . ?
O16B C15B C14B 124.1(7) . . ?
O16B C15B C10B 117.4(7) . . ?
C14B C15B C10B 118.3(8) . . ?
C15B O16B Fe02 129.3(5) . . ?
O19B C17B O18B 122.3(8) . . ?
O19B C17B C14B 119.3(8) . . ?
O18B C17B C14B 118.4(7) . . ?
C17B O18B Fe02 133.2(5) . . ?
C17B O19B Na04 125.1(6) . . ?
O21B C20B N22B 123.1(8) . . ?
O21B C20B C4B 122.9(7) . . ?
N22B C20B C4B 114.0(7) . . ?
C20B N22B C23B 127.9(8) . . ?
C24B C23B N22B 124.7(7) . . ?
C24B C23B C28B 122.5(7) . . ?
N22B C23B C28B 112.8(7) . . ?
C23B C24B C25B 119.6(8) . . ?
C26B C25B C24B 119.9(9) . . ?
C25B C26B C27B 121.1(7) . . ?
C26B C27B C28B 119.7(7) . . ?
C26B C27B C30B 118.7(7) . . ?
C28B C27B C30B 121.6(8) . . ?
O29B C28B C27B 126.1(7) . . ?
O29B C28B C23B 117.0(6) . . ?
C27B C28B C23B 117.0(7) . . ?
C28B O29B Fe01 131.5(4) . . ?
O32B C30B O31B 121.0(7) . . ?
O32B C30B C27B 119.6(8) . . ?
O31B C30B C27B 119.4(7) . . ?
O32B C30B Na05 64.1(4) . 1_455 ?
O31B C30B Na05 57.6(4) . 1_455 ?
C27B C30B Na05 172.6(5) . 1_455 ?
C30B O31B Fe01 136.0(5) . . ?
C30B O31B Na05 95.0(4) . 1_455 ?
Fe01 O31B Na05 127.9(3) . 1_455 ?
C30B O32B Na04 153.6(5) . 4_465 ?
C30B O32B Na05 89.0(5) . 1_455 ?
Na04 O32B Na05 100.4(2) 4_465 1_455 ?
C6C C1C C2C 118.7(7) . . ?
C6C C1C C7C 123.5(7) . . ?
C2C C1C C7C 117.7(7) . . ?
C3C C2C C1C 120.8(7) . . ?
C2C C3C C4C 120.5(7) . . ?
C5C C4C C3C 118.8(7) . . ?
C5C C4C C20C 117.1(7) . . ?
C3C C4C C20C 124.0(7) . . ?
C6C C5C C4C 121.1(7) . . ?
C5C C6C C1C 119.8(7) . . ?
O8C C7C N9C 123.6(7) . . ?
O8C C7C C1C 121.0(7) . . ?
N9C C7C C1C 115.3(7) . . ?
C7C N9C C10C 128.3(7) . . ?
C11C C10C N9C 125.2(8) . . ?
C11C C10C C15C 120.3(8) . . ?
N9C C10C C15C 114.5(7) . . ?
C10C C11C C12C 120.3(9) . . ?
C13C C12C C11C 119.2(9) . . ?
C12C C13C C14C 122.5(9) . . ?
C13C C14C C15C 119.2(8) . . ?
C13C C14C C16C 118.5(7) . . ?
C15C C14C C16C 122.3(7) . . ?
O19C C15C C14C 125.6(7) . . ?
O19C C15C C10C 116.0(7) . . ?
C14C C15C C10C 118.5(7) . . ?
O18C C16C O17C 121.9(7) . . ?
O18C C16C C14C 121.0(7) . . ?
O17C C16C C14C 117.1(6) . . ?
C16C O17C Fe02 132.8(5) . . ?
C16C O18C Na05 124.9(6) . . ?
C16C O18C Na06 145.7(6) . 4_565 ?
Na05 O18C Na06 89.3(2) . 4_565 ?
C16C O18C Na1 93.9(6) . 1_655 ?
Na05 O18C Na1 112.6(2) . 1_655 ?
Na06 O18C Na1 71.65(19) 4_565 1_655 ?
C15C O19C Fe02 126.1(5) . . ?
O21C C20C N22C 123.5(7) . . ?
O21C C20C C4C 120.3(7) . . ?
N22C C20C C4C 116.2(6) . . ?
C20C O21C Na07 157.4(6) . . ?
C20C N22C C23C 129.3(6) . . ?
C24C C23C N22C 123.7(7) . . ?
C24C C23C C28C 122.6(7) . . ?
N22C C23C C28C 113.7(6) . . ?
C23C C24C C25C 118.6(7) . . ?
C26C C25C C24C 120.4(7) . . ?
C25C C26C C27C 120.5(7) . . ?
C28C C27C C26C 120.1(7) . . ?
C28C C27C C29C 121.8(6) . . ?
C26C C27C C29C 118.1(6) . . ?
O32C C28C C27C 125.4(7) . . ?
O32C C28C C23C 117.1(7) . . ?
C27C C28C C23C 117.5(6) . . ?
O31C C29C O30C 121.9(7) . . ?
O31C C29C C27C 119.3(6) . . ?
O30C C29C C27C 118.7(6) . . ?
C29C O30C Fe01 133.8(5) . . ?
C29C O31C Na04 140.9(6) . 1_455 ?
C29C O31C Na8 126.5(5) . 1_455 ?
Na04 O31C Na8 92.0(2) 1_455 1_455 ?
C28C O32C Fe01 127.7(5) . . ?
C2D O1D Na8 117.1(5) . . ?
C2D O1D Na04 139.5(6) . . ?
Na8 O1D Na04 88.3(2) . . ?
C2D O1D Na05 109.4(5) . 4_566 ?
Na8 O1D Na05 98.0(2) . 4_566 ?
Na04 O1D Na05 96.4(2) . 4_566 ?
O1D C2D N3D 125.6(8) . . ?
C2D N3D C4D 121.4(8) . . ?
C2D N3D C5D 122.4(8) . . ?
C4D N3D C5D 116.2(8) . . ?
C2E O1E Na06 155.5(12) . . ?
O1E C2E C4E 126.2(18) . . ?
O1E C2E C3E 115.6(15) . . ?
C4E C2E C3E 117.4(16) . . ?
C2F O1F Na05 113.0(5) . . ?
C2F O1F Na06 140.5(6) . 4_565 ?
Na05 O1F Na06 89.8(2) . 4_565 ?
C2F O1F Na8 112.5(5) . 4_565 ?
Na05 O1F Na8 97.9(2) . 4_565 ?
Na06 O1F Na8 94.6(2) 4_565 4_565 ?
O1F C2F N3F 124.3(8) . . ?
C2F N3F C5F 121.6(8) . . ?
C2F N3F C4F 120.6(8) . . ?
C5F N3F C4F 117.7(8) . . ?
C2H O1H Na06 134.6(9) . . ?
C2H O1H Na1 135.9(9) . 4_666 ?
Na06 O1H Na1 87.3(3) . 4_666 ?
N3H C2H O1H 134.5 . . ?
C2H N3H C5H 130.3(18) . . ?
C2H N3H C4H 104.8 . . ?
C5H N3H C4H 106.1(19) . . ?
C2K O1K Na07 155(2) . . ?
O1K C2K C4K 129.4 . . ?
O1K C2K C3K 116.7 . . ?
C4K C2K C3K 112.9 . . ?
O1R C2R C3R 123.0(16) . . ?
O1R C2R C4R 123.4(15) . . ?
C3R C2R C4R 113.5(15) . . ?
C2L O1L Na07 122.3(19) . . ?
O1L C2L C4L 129(3) . . ?
O1L C2L C3L 109(3) . . ?
C4L C2L C3L 112(3) . . ?
C2U O1U Na04 151(2) . . ?
O1U C2U N3U 124.3 . . ?
C2U N3U C4U 120.5 . . ?
C2U N3U C5U 124(2) . . ?
C4U N3U C5U 113.4(18) . . ?
C2I O1I Na04 143(2) . . ?
O1I C2I N3I 124(3) . . ?
C2I N3I C5I 110(2) . . ?
C2I N3I C4I 110.7(15) . . ?
C5I N3I C4I 139(2) . . ?
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
Fe01 O29B 1.953(6) . ?
Fe01 O19A 1.953(5) . ?
Fe01 O32C 1.970(5) . ?
Fe01 O31B 2.022(6) . ?
Fe01 O30C 2.027(5) . ?
Fe01 O17A 2.044(6) . ?
C1V O1V 1.17(2) . ?
C1V N2V 1.23(2) . ?
C1V Na1 2.84(2) . ?
O1V Na1 2.159(18) . ?
O1 Na8 2.538(6) . ?
O1 Na05 2.608(6) . ?
Na1 O1T 2.294(12) . ?
Na1 O18A 2.296(7) . ?
Na1 O2S 2.302(10) . ?
Na1 O1H 2.389(10) 4_465 ?
Na1 O18C 2.994(10) 1_455 ?
Na1 Na06 3.270(6) 4_465 ?
Fe02 O16B 1.942(5) . ?
Fe02 O19C 1.961(6) . ?
Fe02 O29A 1.964(6) . ?
Fe02 O32A 2.004(6) . ?
Fe02 O18B 2.043(6) . ?
Fe02 O17C 2.058(5) . ?
N2V C3V 1.439(18) . ?
N2V C4V 1.48(2) . ?
Na04 O1I 2.297(14) . ?
Na04 O32B 2.315(6) 4_666 ?
Na04 O19B 2.323(7) . ?
Na04 O31C 2.331(6) 1_655 ?
Na04 O1U 2.41(3) . ?
Na04 O1D 2.445(7) . ?
Na04 Na8 3.382(5) . ?
Na04 Na05 3.688(5) 4_566 ?
Na05 O31B 2.341(6) 1_655 ?
Na05 O18C 2.363(7) . ?
Na05 O1F 2.441(6) . ?
Na05 O32B 2.483(7) 1_655 ?
Na05 O1D 2.504(6) 4_565 ?
Na05 C30B 2.761(9) 1_655 ?
Na05 Na06 3.464(5) 4_565 ?
Na05 Na8 3.707(4) 4_565 ?
Na06 O31A 2.334(6) . ?
Na06 O1H 2.348(9) . ?
Na06 O18A 2.414(6) 4_666 ?
Na06 O1E 2.426(10) . ?
Na06 O1F 2.467(7) 4_566 ?
Na06 O18C 2.561(6) 4_566 ?
Na06 Na8 3.632(5) . ?
Na07 O1K 2.21(2) . ?
Na07 O1L 2.321(18) . ?
Na07 O2T 2.324(7) . ?
Na07 O8B 2.329(6) . ?
Na07 O21A 2.355(7) 4_566 ?
Na07 O21C 2.367(6) . ?
Na8 O32A 2.365(6) . ?
Na8 O31C 2.372(6) 1_655 ?
Na8 O1D 2.409(6) . ?
Na8 O1F 2.476(6) 4_566 ?
Na8 O31A 2.490(7) . ?
Na8 C30A 2.786(8) . ?
C1A C2A 1.400(11) . ?
C1A C6A 1.409(12) . ?
C1A C20A 1.489(12) . ?
C2A C3A 1.362(13) . ?
C3A C4A 1.407(12) . ?
C4A C5A 1.386(11) . ?
C4A C7A 1.499(13) . ?
C5A C6A 1.379(12) . ?
C7A O8A 1.233(11) . ?
C7A N9A 1.343(10) . ?
N9A C10A 1.416(11) . ?
C10A C11A 1.392(13) . ?
C10A C15A 1.423(10) . ?
C11A C12A 1.389(14) . ?
C12A C13A 1.366(14) . ?
C13A C14A 1.410(12) . ?
C14A C15A 1.399(11) . ?
C14A C16A 1.484(10) . ?
C15A O19A 1.330(10) . ?
C16A O18A 1.251(10) . ?
C16A O17A 1.282(9) . ?
C20A O21A 1.227(10) . ?
C20A N22A 1.371(10) . ?
N22A C23A 1.397(10) . ?
C23A C24A 1.385(13) . ?
C23A C28A 1.411(11) . ?
C24A C25A 1.390(14) . ?
C25A C26A 1.394(13) . ?
C26A C27A 1.390(13) . ?
C27A C28A 1.429(11) . ?
C27A C30A 1.489(11) . ?
C28A O29A 1.322(10) . ?
C30A O31A 1.244(9) . ?
C30A O32A 1.288(10) . ?
C1B C2B 1.394(10) . ?
C1B C6B 1.407(11) . ?
C1B C7B 1.495(11) . ?
C2B C3B 1.386(12) . ?
C3B C4B 1.400(12) . ?
C4B C5B 1.380(10) . ?
C4B C20B 1.494(11) . ?
C5B C6B 1.398(11) . ?
C7B O8B 1.248(10) . ?
C7B N9B 1.335(9) . ?
N9B C10B 1.412(10) . ?
C10B C11B 1.382(13) . ?
C10B C15B 1.409(11) . ?
C11B C12B 1.410(14) . ?
C12B C13B 1.366(15) . ?
C13B C14B 1.390(14) . ?
C14B C15B 1.403(11) . ?
C14B C17B 1.512(12) . ?
C15B O16B 1.315(10) . ?
C17B O19B 1.241(10) . ?
C17B O18B 1.278(11) . ?
C20B O21B 1.213(10) . ?
C20B N22B 1.354(10) . ?
N22B C23B 1.422(10) . ?
C23B C24B 1.343(13) . ?
C23B C28B 1.446(11) . ?
C24B C25B 1.412(12) . ?
C25B C26B 1.380(12) . ?
C26B C27B 1.405(13) . ?
C27B C28B 1.408(10) . ?
C27B C30B 1.482(11) . ?
C28B O29B 1.323(10) . ?
C30B O32B 1.252(9) . ?
C30B O31B 1.274(10) . ?
C1C C6C 1.396(11) . ?
C1C C2C 1.401(11) . ?
C1C C7C 1.503(11) . ?
C2C C3C 1.361(11) . ?
C3C C4C 1.398(11) . ?
C4C C5C 1.383(10) . ?
C4C C20C 1.509(10) . ?
C5C C6C 1.378(10) . ?
C7C O8C 1.229(10) . ?
C7C N9C 1.344(10) . ?
N9C C10C 1.405(10) . ?
C10C C11C 1.365(12) . ?
C10C C15C 1.437(11) . ?
C11C C12C 1.403(13) . ?
C12C C13C 1.360(13) . ?
C13C C14C 1.387(12) . ?
C14C C15C 1.391(11) . ?
C14C C16C 1.506(11) . ?
C15C O19C 1.332(9) . ?
C16C O18C 1.215(9) . ?
C16C O17C 1.289(9) . ?
C20C O21C 1.235(9) . ?
C20C N22C 1.350(10) . ?
N22C C23C 1.411(9) . ?
C23C C24C 1.379(10) . ?
C23C C28C 1.421(10) . ?
C24C C25C 1.403(11) . ?
C25C C26C 1.390(11) . ?
C26C C27C 1.406(10) . ?
C27C C28C 1.405(10) . ?
C27C C29C 1.488(10) . ?
C28C O32C 1.321(8) . ?
C29C O31C 1.248(9) . ?
C29C O30C 1.290(9) . ?
O1D C2D 1.236(10) . ?
C2D N3D 1.328(10) . ?
N3D C4D 1.458(13) . ?
N3D C5D 1.472(12) . ?
O1E C2E 1.248(17) . ?
C2E C4E 1.44(2) . ?
C2E C3E 1.56(2) . ?
O1F C2F 1.260(10) . ?
C2F N3F 1.322(10) . ?
N3F C5F 1.439(12) . ?
N3F C4F 1.454(12) . ?
O1H C2H 1.2537 . ?
C2H N3H 1.2263 . ?
N3H C5H 1.57(3) . ?
N3H C4H 1.6767 . ?
O1K C2K 1.1911 . ?
C2K C4K 1.4612 . ?
C2K C3K 1.6281 . ?
O1R C2R 1.203(15) . ?
C2R C3R 1.45(2) . ?
C2R C4R 1.46(2) . ?
O1L C2L 1.23(3) . ?
C2L C4L 1.57(4) . ?
C2L C3L 1.61(5) . ?
O1U C2U 1.2521 . ?
C2U N3U 1.3246 . ?
N3U C4U 1.4396 . ?
N3U C5U 1.44(2) . ?
O1I C2I 1.25(3) . ?
C2I N3I 1.32(3) . ?
N3I C5I 1.33(3) . ?
N3I C4I 1.4406 . ?
