#------------------------------------------------------------------------------
#$Date: 2015-06-05 05:47:45 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138140 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342892.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_4342892
loop_
_publ_author_name
'Mokhtarzadeh, Charles C.'
'Margulieux, Grant W.'
'Carpenter, Alex E.'
'Weidemann, Nils'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Synthesis and protonation of an encumbered iron tetraisocyanide dianion.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5579
_journal_page_last               5587
_journal_paper_doi               10.1021/acs.inorgchem.5b00730
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C100 H100 Fe N4 Na2'
_chemical_formula_sum            'C100 H100 Fe N4 Na2'
_chemical_formula_weight         1459.66
_chemical_name_common            Na2[Fe(CNArMes2)4]
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1109(10)
_cell_length_b                   11.8497(4)
_cell_length_c                   27.5348(10)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.927
_cell_measurement_theta_min      4.135
_cell_volume                     7969.3(5)
_computing_cell_refinement       'SAINT v8.18C (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.18C (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_laue_measured_fraction_full 0.957
_diffrn_reflns_laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53195
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         69.669
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.3216
_exptl_absorpt_correction_T_min  0.1907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.5930.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       Block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         14070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²+9.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11340
_reflns_number_total             14070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00730_si_002.cif
_cod_data_source_block           JFigCu100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_modifier' value 'Dark' changed to 'dark'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_primary' value 'Red' changed to 'red'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342892--4342900.cif.
;
_cod_database_code               4342892
_shelxl_version_number           2014/6
_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_max   0.805
_shelx_estimated_absorpt_t_min   0.492
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C20(H20), C22(H22), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46), C5'(H5'), C6'(H6'),
  C7'(H7'), C11'(H11'), C13'(H13'), C20'(H20'), C22'(H22'), C29'(H29'),
 C30'(H30'), C31'(H31'), C35'(H35'), C37'(H37'), C44'(H44'), C46'(H46')
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C15'(H15D,H15E,H15F), C16'(H16D,H16E,H16F), C17'(H17D,
 H17E,H17F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F), C26'(H26D,H26E,H26F),
 C39'(H39D,H39E,H39F), C40'(H40D,H40E,H40F), C41'(H41D,H41E,H41F), C48'(H48D,
 H48E,H48F), C49'(H49D,H49E,H49F), C50'(H50D,H50E,H50F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Fe1 Fe 0.5000 0.43214(5) 0.2500 0.02928(16) Uani 1 2 d S T P
Na1 Na 0.44385(6) 0.55861(11) 0.29406(6) 0.0475(3) Uani 1 1 d . . .
N1 N 0.56894(11) 0.5892(2) 0.33899(11) 0.0375(6) Uani 1 1 d . . .
N2 N 0.44216(11) 0.2703(2) 0.29214(10) 0.0358(6) Uani 1 1 d . . .
C1 C 0.54553(13) 0.5198(2) 0.30252(12) 0.0320(6) Uani 1 1 d . . .
C2 C 0.46652(12) 0.3357(2) 0.27705(12) 0.0324(6) Uani 1 1 d . . .
C3 C 0.61335(13) 0.6559(3) 0.36731(12) 0.0362(7) Uani 1 1 d . . .
C4 C 0.61198(13) 0.7256(3) 0.40869(12) 0.0359(7) Uani 1 1 d . . .
C5 C 0.65745(14) 0.7920(3) 0.43903(13) 0.0440(8) Uani 1 1 d . . .
H5 H 0.6566 0.8387 0.4667 0.053 Uiso 1 1 calc R . .
C6 C 0.70366(15) 0.7920(3) 0.43004(14) 0.0481(8) Uani 1 1 d . . .
H6 H 0.7348 0.8354 0.4522 0.058 Uiso 1 1 calc R . .
C7 C 0.70406(14) 0.7278(3) 0.38818(14) 0.0441(8) Uani 1 1 d . . .
H7 H 0.7355 0.7289 0.3814 0.053 Uiso 1 1 calc R . .
C8 C 0.65937(13) 0.6615(3) 0.35582(13) 0.0375(7) Uani 1 1 d . . .
C9 C 0.56151(13) 0.7328(3) 0.41738(12) 0.0359(7) Uani 1 1 d . . .
C10 C 0.56198(14) 0.7053(3) 0.46739(13) 0.0400(7) Uani 1 1 d . . .
C11 C 0.51306(15) 0.7101(3) 0.47279(13) 0.0416(8) Uani 1 1 d . . .
H11 H 0.5134 0.6886 0.5061 0.050 Uiso 1 1 calc R . .
C12 C 0.46434(14) 0.7451(3) 0.43149(13) 0.0386(7) Uani 1 1 d . . .
C13 C 0.46532(14) 0.7776(3) 0.38347(13) 0.0377(7) Uani 1 1 d . . .
H13 H 0.4326 0.8048 0.3550 0.045 Uiso 1 1 calc R . .
C14 C 0.51250(13) 0.7716(2) 0.37565(12) 0.0356(7) Uani 1 1 d . . .
C15 C 0.61330(16) 0.6702(3) 0.51600(13) 0.0512(9) Uani 1 1 d . . .
H15A H 0.6403 0.6421 0.5042 0.077 Uiso 1 1 calc GR . .
H15B H 0.6044 0.6104 0.5355 0.077 Uiso 1 1 calc GR . .
H15C H 0.6284 0.7353 0.5398 0.077 Uiso 1 1 calc GR . .
C16 C 0.41233(15) 0.7489(3) 0.43907(15) 0.0496(9) Uani 1 1 d . . .
H16A H 0.4040 0.6732 0.4478 0.074 Uiso 1 1 calc GR . .
H16B H 0.3820 0.7753 0.4058 0.074 Uiso 1 1 calc GR . .
H16C H 0.4173 0.8006 0.4686 0.074 Uiso 1 1 calc GR . .
C17 C 0.50986(14) 0.8132(3) 0.32263(13) 0.0415(8) Uani 1 1 d . . .
H17A H 0.5456 0.8436 0.3284 0.062 Uiso 1 1 calc GR . .
H17B H 0.4821 0.8726 0.3081 0.062 Uiso 1 1 calc GR . .
H17C H 0.5001 0.7504 0.2970 0.062 Uiso 1 1 calc GR . .
C18 C 0.65930(13) 0.6097(3) 0.30609(13) 0.0351(7) Uani 1 1 d . . .
C19 C 0.65358(13) 0.6830(3) 0.26374(13) 0.0370(7) Uani 1 1 d . . .
C20 C 0.65729(13) 0.6385(3) 0.21839(13) 0.0378(7) Uani 1 1 d . . .
H20 H 0.6533 0.6880 0.1898 0.045 Uiso 1 1 calc R . .
C21 C 0.66649(13) 0.5253(3) 0.21375(13) 0.0397(7) Uani 1 1 d . . .
C22 C 0.67028(14) 0.4541(3) 0.25541(14) 0.0415(8) Uani 1 1 d . . .
H22 H 0.6752 0.3755 0.2523 0.050 Uiso 1 1 calc R . .
C23 C 0.66710(13) 0.4940(3) 0.30169(13) 0.0395(7) Uani 1 1 d . . .
C24 C 0.64381(15) 0.8081(3) 0.26720(14) 0.0424(8) Uani 1 1 d . . .
H24A H 0.6137 0.8187 0.2774 0.064 Uiso 1 1 calc GR . .
H24B H 0.6343 0.8434 0.2321 0.064 Uiso 1 1 calc GR . .
H24C H 0.6771 0.8431 0.2943 0.064 Uiso 1 1 calc GR . .
C25 C 0.67380(15) 0.4805(3) 0.16588(14) 0.0468(8) Uani 1 1 d . . .
H25A H 0.6583 0.5343 0.1360 0.070 Uiso 1 1 calc GR . .
H25B H 0.6550 0.4078 0.1548 0.070 Uiso 1 1 calc GR . .
H25C H 0.7129 0.4704 0.1759 0.070 Uiso 1 1 calc GR . .
C26 C 0.67281(16) 0.4131(3) 0.34607(15) 0.0475(8) Uani 1 1 d . . .
H26A H 0.7024 0.4384 0.3801 0.071 Uiso 1 1 calc GR . .
H26B H 0.6813 0.3376 0.3373 0.071 Uiso 1 1 calc GR . .
H26C H 0.6384 0.4106 0.3497 0.071 Uiso 1 1 calc GR . .
C27 C 0.43197(14) 0.1968(3) 0.32556(13) 0.0368(7) Uani 1 1 d . . .
C28 C 0.46816(14) 0.1883(2) 0.38078(13) 0.0367(7) Uani 1 1 d . . .
C29 C 0.45420(16) 0.1175(3) 0.41349(14) 0.0438(8) Uani 1 1 d . . .
H29 H 0.4778 0.1125 0.4509 0.053 Uiso 1 1 calc R . .
C30 C 0.40653(17) 0.0547(3) 0.39212(14) 0.0489(9) Uani 1 1 d . . .
H30 H 0.3971 0.0084 0.4150 0.059 Uiso 1 1 calc R . .
C31 C 0.37278(15) 0.0592(3) 0.33771(14) 0.0432(8) Uani 1 1 d . . .
H31 H 0.3408 0.0136 0.3233 0.052 Uiso 1 1 calc R . .
C32 C 0.38429(14) 0.1287(3) 0.30326(13) 0.0375(7) Uani 1 1 d . . .
C33 C 0.52232(14) 0.2472(3) 0.40471(12) 0.0362(7) Uani 1 1 d . . .
C34 C 0.52659(13) 0.3636(3) 0.41243(12) 0.0355(7) Uani 1 1 d . . .
C35 C 0.57789(14) 0.4138(3) 0.43608(13) 0.0409(7) Uani 1 1 d . . .
H35 H 0.5804 0.4934 0.4408 0.049 Uiso 1 1 calc R . .
C36 C 0.62551(14) 0.3510(3) 0.45292(13) 0.0457(8) Uani 1 1 d . . .
C37 C 0.62080(15) 0.2354(3) 0.44479(13) 0.0482(9) Uani 1 1 d . . .
H37 H 0.6531 0.1913 0.4555 0.058 Uiso 1 1 calc R . .
C38 C 0.57030(15) 0.1821(3) 0.42148(13) 0.0428(8) Uani 1 1 d . . .
C39 C 0.47658(13) 0.4378(3) 0.39729(13) 0.0381(7) Uani 1 1 d . . .
H39A H 0.4478 0.4129 0.3626 0.057 Uiso 1 1 calc GR . .
H39B H 0.4863 0.5163 0.3943 0.057 Uiso 1 1 calc GR . .
H39C H 0.4633 0.4322 0.4251 0.057 Uiso 1 1 calc GR . .
C40 C 0.68078(16) 0.4078(4) 0.47997(17) 0.0641(11) Uani 1 1 d . . .
H40A H 0.6913 0.4150 0.5187 0.096 Uiso 1 1 calc GR . .
H40B H 0.6787 0.4830 0.4643 0.096 Uiso 1 1 calc GR . .
H40C H 0.7081 0.3624 0.4744 0.096 Uiso 1 1 calc GR . .
C41 C 0.56770(18) 0.0552(3) 0.41463(17) 0.0570(10) Uani 1 1 d . . .
H41A H 0.5593 0.0205 0.4425 0.085 Uiso 1 1 calc GR . .
H41B H 0.6031 0.0273 0.4180 0.085 Uiso 1 1 calc GR . .
H41C H 0.5390 0.0357 0.3789 0.085 Uiso 1 1 calc GR . .
C42 C 0.34590(14) 0.1298(3) 0.24489(13) 0.0373(7) Uani 1 1 d . . .
C43 C 0.36321(14) 0.0971(3) 0.20539(13) 0.0387(7) Uani 1 1 d . . .
C44 C 0.32504(15) 0.0896(3) 0.15202(14) 0.0435(8) Uani 1 1 d . . .
H44 H 0.3369 0.0657 0.1259 0.052 Uiso 1 1 calc R . .
C45 C 0.27014(15) 0.1156(3) 0.13530(15) 0.0478(9) Uani 1 1 d . . .
C46 C 0.25396(15) 0.1508(3) 0.17409(16) 0.0484(9) Uani 1 1 d . . .
H46 H 0.2168 0.1717 0.1633 0.058 Uiso 1 1 calc R . .
C47 C 0.29022(15) 0.1566(3) 0.22820(15) 0.0436(8) Uani 1 1 d . . .
C48 C 0.42247(14) 0.0691(3) 0.21928(14) 0.0424(8) Uani 1 1 d . . .
H48A H 0.4409 0.1365 0.2146 0.064 Uiso 1 1 calc GR . .
H48B H 0.4238 0.0091 0.1954 0.064 Uiso 1 1 calc GR . .
H48C H 0.4409 0.0436 0.2568 0.064 Uiso 1 1 calc GR . .
C49 C 0.22947(18) 0.1067(4) 0.07691(17) 0.0669(12) Uani 1 1 d . . .
H49A H 0.2474 0.1266 0.0539 0.100 Uiso 1 1 calc GR . .
H49B H 0.1989 0.1585 0.0698 0.100 Uiso 1 1 calc GR . .
H49C H 0.2156 0.0292 0.0691 0.100 Uiso 1 1 calc GR . .
C50 C 0.26839(17) 0.1942(3) 0.26783(17) 0.0554(10) Uani 1 1 d . . .
H50A H 0.2515 0.1299 0.2772 0.083 Uiso 1 1 calc GR . .
H50B H 0.2410 0.2537 0.2514 0.083 Uiso 1 1 calc GR . .
H50C H 0.2986 0.2234 0.3005 0.083 Uiso 1 1 calc GR . .
Fe1' Fe 0.0000 0.61288(6) 0.2500 0.03600(18) Uani 1 2 d S T P
Na1' Na 0.07897(6) 0.73800(13) 0.33236(6) 0.0559(4) Uani 1 1 d . . .
N1' N 0.06705(11) 0.7719(2) 0.21912(12) 0.0448(7) Uani 1 1 d . . .
N2' N 0.07441(12) 0.4551(2) 0.33611(11) 0.0424(6) Uani 1 1 d . . .
C1' C 0.03749(13) 0.7017(3) 0.22640(13) 0.0391(7) Uani 1 1 d . . .
C2' C 0.04602(13) 0.5181(3) 0.30070(13) 0.0394(7) Uani 1 1 d . . .
C3' C 0.07766(14) 0.8388(3) 0.18389(14) 0.0435(8) Uani 1 1 d . . .
C4' C 0.04360(15) 0.8394(3) 0.12768(15) 0.0462(8) Uani 1 1 d . . .
C5' C 0.06001(16) 0.9010(3) 0.09368(16) 0.0548(10) Uani 1 1 d . . .
H5' H 0.0387 0.8974 0.0558 0.066 Uiso 1 1 calc R . .
C6' C 0.10680(17) 0.9668(4) 0.11464(17) 0.0591(10) Uani 1 1 d . . .
H6' H 0.1179 1.0072 0.0912 0.071 Uiso 1 1 calc R . .
C7' C 0.13726(16) 0.9734(3) 0.16992(16) 0.0524(9) Uani 1 1 d . . .
H7' H 0.1682 1.0219 0.1841 0.063 Uiso 1 1 calc R . .
C8' C 0.12379(14) 0.9107(3) 0.20546(15) 0.0442(8) Uani 1 1 d . . .
C9' C -0.01182(14) 0.7854(3) 0.10327(14) 0.0431(8) Uani 1 1 d . . .
C10' C -0.01864(14) 0.6676(3) 0.09715(13) 0.0425(8) Uani 1 1 d . . .
C11' C -0.07193(14) 0.6244(3) 0.07187(14) 0.0439(8) Uani 1 1 d . . .
H11' H -0.0768 0.5451 0.0676 0.053 Uiso 1 1 calc R . .
C12' C -0.11783(14) 0.6932(3) 0.05286(14) 0.0458(8) Uani 1 1 d . . .
C13' C -0.11011(15) 0.8096(3) 0.05991(14) 0.0471(8) Uani 1 1 d . . .
H13' H -0.1412 0.8576 0.0478 0.057 Uiso 1 1 calc R . .
C14' C -0.05802(15) 0.8573(3) 0.08423(14) 0.0449(8) Uani 1 1 d . . .
C15' C 0.02880(15) 0.5880(3) 0.11629(15) 0.0480(8) Uani 1 1 d . . .
H15D H 0.0355 0.5587 0.1519 0.072 Uiso 1 1 calc GR . .
H15E H 0.0615 0.6279 0.1187 0.072 Uiso 1 1 calc GR . .
H15F H 0.0206 0.5252 0.0908 0.072 Uiso 1 1 calc GR . .
C16' C -0.17467(15) 0.6446(4) 0.02319(16) 0.0570(10) Uani 1 1 d . . .
H16D H -0.1756 0.5687 0.0369 0.085 Uiso 1 1 calc GR . .
H16E H -0.1842 0.6405 -0.0154 0.085 Uiso 1 1 calc GR . .
H16F H -0.2010 0.6930 0.0289 0.085 Uiso 1 1 calc GR . .
C17' C -0.05252(17) 0.9833(3) 0.08906(17) 0.0577(10) Uani 1 1 d . . .
H17D H -0.0878 1.0166 0.0830 0.087 Uiso 1 1 calc GR . .
H17E H -0.0412 1.0123 0.0621 0.087 Uiso 1 1 calc GR . .
H17F H -0.0249 1.0033 0.1252 0.087 Uiso 1 1 calc GR . .
C18' C 0.15811(14) 0.9207(3) 0.26478(15) 0.0437(8) Uani 1 1 d . . .
C19' C 0.21447(15) 0.8986(3) 0.28673(16) 0.0481(9) Uani 1 1 d . . .
C20' C 0.24583(16) 0.9087(3) 0.34257(17) 0.0562(10) Uani 1 1 d . . .
H20' H 0.2839 0.8924 0.3572 0.067 Uiso 1 1 calc R . .
C21' C 0.22381(17) 0.9412(3) 0.37718(16) 0.0578(10) Uani 1 1 d . . .
C22' C 0.16839(17) 0.9664(3) 0.35441(16) 0.0541(9) Uani 1 1 d . . .
H22' H 0.1525 0.9913 0.3772 0.065 Uiso 1 1 calc R . .
C23' C 0.13504(15) 0.9565(3) 0.29908(15) 0.0457(8) Uani 1 1 d . . .
C24' C 0.24271(16) 0.8648(3) 0.25230(18) 0.0576(10) Uani 1 1 d . . .
H24D H 0.2167 0.8251 0.2201 0.086 Uiso 1 1 calc GR . .
H24E H 0.2736 0.8149 0.2730 0.086 Uiso 1 1 calc GR . .
H24F H 0.2562 0.9324 0.2414 0.086 Uiso 1 1 calc GR . .
C25' C 0.2588(2) 0.9496(5) 0.43672(18) 0.0857(15) Uani 1 1 d . . .
H25D H 0.2694 0.8737 0.4518 0.129 Uiso 1 1 calc GR . .
H25E H 0.2382 0.9870 0.4538 0.129 Uiso 1 1 calc GR . .
H25F H 0.2917 0.9936 0.4434 0.129 Uiso 1 1 calc GR . .
C26' C 0.07605(16) 0.9908(3) 0.27779(16) 0.0545(9) Uani 1 1 d . . .
H26D H 0.0533 0.9235 0.2724 0.082 Uiso 1 1 calc GR . .
H26E H 0.0650 1.0301 0.2433 0.082 Uiso 1 1 calc GR . .
H26F H 0.0714 1.0412 0.3037 0.082 Uiso 1 1 calc GR . .
C27' C 0.11883(14) 0.3878(3) 0.36671(13) 0.0420(8) Uani 1 1 d . . .
C28' C 0.16494(15) 0.3865(3) 0.35567(14) 0.0455(8) Uani 1 1 d . . .
C29' C 0.21063(16) 0.3251(4) 0.38909(16) 0.0597(10) Uani 1 1 d . . .
H29' H 0.2424 0.3258 0.3827 0.072 Uiso 1 1 calc R . .
C30' C 0.21065(18) 0.2628(4) 0.43151(18) 0.0732(13) Uani 1 1 d . . .
H30' H 0.2425 0.2225 0.4547 0.088 Uiso 1 1 calc R . .
C31' C 0.16384(16) 0.2595(4) 0.44015(17) 0.0617(11) Uani 1 1 d . . .
H31' H 0.1637 0.2141 0.4685 0.074 Uiso 1 1 calc R . .
C32' C 0.11739(15) 0.3206(3) 0.40855(14) 0.0473(8) Uani 1 1 d . . .
C33' C 0.16477(14) 0.4398(3) 0.30668(14) 0.0446(8) Uani 1 1 d . . .
C34' C 0.17697(14) 0.5534(3) 0.30488(15) 0.0447(8) Uani 1 1 d . . .
C35' C 0.18073(15) 0.5967(3) 0.25957(16) 0.0484(9) Uani 1 1 d . . .
H35' H 0.1889 0.6744 0.2588 0.058 Uiso 1 1 calc R . .
C36' C 0.17295(14) 0.5300(3) 0.21584(15) 0.0465(8) Uani 1 1 d . . .
C37' C 0.15879(15) 0.4176(3) 0.21711(15) 0.0514(9) Uani 1 1 d . . .
H37' H 0.1518 0.3711 0.1867 0.062 Uiso 1 1 calc R . .
C38' C 0.15450(14) 0.3710(3) 0.26165(15) 0.0467(8) Uani 1 1 d . . .
C39' C 0.18838(18) 0.6294(3) 0.35281(17) 0.0599(10) Uani 1 1 d . . .
H39D H 0.1621 0.6130 0.3676 0.090 Uiso 1 1 calc GR . .
H39E H 0.1847 0.7085 0.3413 0.090 Uiso 1 1 calc GR . .
H39F H 0.2257 0.6159 0.3805 0.090 Uiso 1 1 calc GR . .
C40' C 0.18049(17) 0.5765(4) 0.16871(17) 0.0625(11) Uani 1 1 d . . .
H40D H 0.2196 0.5856 0.1787 0.094 Uiso 1 1 calc GR . .
H40E H 0.1622 0.6499 0.1585 0.094 Uiso 1 1 calc GR . .
H40F H 0.1645 0.5243 0.1382 0.094 Uiso 1 1 calc GR . .
C41' C 0.13910(17) 0.2480(3) 0.26218(17) 0.0584(10) Uani 1 1 d . . .
H41D H 0.1346 0.2118 0.2285 0.088 Uiso 1 1 calc GR . .
H41E H 0.1047 0.2433 0.2657 0.088 Uiso 1 1 calc GR . .
H41F H 0.1681 0.2095 0.2927 0.088 Uiso 1 1 calc GR . .
C42' C 0.06726(15) 0.3100(3) 0.41796(14) 0.0459(8) Uani 1 1 d . . .
C43' C 0.06887(16) 0.3334(3) 0.46905(15) 0.0525(9) Uani 1 1 d . . .
C44' C 0.02122(17) 0.3186(3) 0.47601(15) 0.0546(9) Uani 1 1 d . . .
H44' H 0.0224 0.3350 0.5103 0.066 Uiso 1 1 calc R . .
C45' C -0.02703(17) 0.2818(3) 0.43588(16) 0.0518(9) Uani 1 1 d . . .
C46' C -0.02793(16) 0.2573(3) 0.38614(16) 0.0518(9) Uani 1 1 d . . .
H46' H -0.0609 0.2303 0.3579 0.062 Uiso 1 1 calc R . .
C47' C 0.01800(15) 0.2712(3) 0.37644(15) 0.0466(8) Uani 1 1 d . . .
C48' C 0.11970(19) 0.3735(4) 0.51634(17) 0.0722(13) Uani 1 1 d . . .
H48D H 0.1375 0.3094 0.5400 0.108 Uiso 1 1 calc GR . .
H48E H 0.1098 0.4303 0.5365 0.108 Uiso 1 1 calc GR . .
H48F H 0.1449 0.4068 0.5034 0.108 Uiso 1 1 calc GR . .
C49' C -0.07842(19) 0.2701(4) 0.44393(19) 0.0687(12) Uani 1 1 d . . .
H49D H -0.1073 0.2356 0.4118 0.103 Uiso 1 1 calc GR . .
H49E H -0.0904 0.3448 0.4498 0.103 Uiso 1 1 calc GR . .
H49F H -0.0710 0.2222 0.4754 0.103 Uiso 1 1 calc GR . .
C50' C 0.01218(17) 0.2414(3) 0.32069(16) 0.0555(10) Uani 1 1 d . . .
H50D H -0.0036 0.3056 0.2964 0.083 Uiso 1 1 calc GR . .
H50E H -0.0120 0.1758 0.3070 0.083 Uiso 1 1 calc GR . .
H50F H 0.0483 0.2235 0.3226 0.083 Uiso 1 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Fe Fe -1.1336 3.1974 '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
Na1 Fe1 Na1 114.33(6) . 2_655
C1 Fe1 Na1 69.23(10) . .
C1 Fe1 Na1 73.69(9) . 2_655
C1 Fe1 Na1 69.23(10) 2_655 2_655
C1 Fe1 Na1 73.69(9) 2_655 .
C1 Fe1 C1 108.27(19) . 2_655
C1 Fe1 C2 109.30(13) . .
C1 Fe1 C2 109.30(13) 2_655 2_655
C1 Fe1 C2 114.21(13) . 2_655
C1 Fe1 C2 114.20(13) 2_655 .
C2 Fe1 Na1 72.03(9) . .
C2 Fe1 Na1 72.03(9) 2_655 2_655
C2 Fe1 Na1 173.63(10) 2_655 .
C2 Fe1 Na1 173.63(10) . 2_655
C2 Fe1 C2 101.61(18) . 2_655
Fe1 Na1 C1 36.92(7) . 2_655
Fe1 Na1 C2 37.96(7) . .
Fe1 Na1 C18 100.15(7) . 2_655
Fe1 Na1 C19 126.31(8) . 2_655
Fe1 Na1 C20 146.40(9) . 2_655
Fe1 Na1 C21 129.33(9) . 2_655
Fe1 Na1 C22 103.24(8) . 2_655
Fe1 Na1 C23 90.49(7) . 2_655
Fe1 Na1 C39 99.61(7) . .
C1 Na1 Fe1 37.84(7) . .
C1 Na1 C1 62.49(12) . 2_655
C1 Na1 C2 64.15(9) . .
C1 Na1 C18 128.24(10) . 2_655
C1 Na1 C18 66.80(9) 2_655 2_655
C1 Na1 C19 90.39(10) 2_655 2_655
C1 Na1 C19 143.49(10) . 2_655
C1 Na1 C20 169.62(11) . 2_655
C1 Na1 C21 162.46(10) . 2_655
C1 Na1 C21 115.18(10) 2_655 2_655
C1 Na1 C22 140.20(10) . 2_655
C1 Na1 C22 90.67(10) 2_655 2_655
C1 Na1 C23 67.66(9) 2_655 2_655
C1 Na1 C23 127.24(10) . 2_655
C1 Na1 C39 135.56(10) 2_655 .
C1 Na1 C39 88.02(10) . .
C2 Na1 C1 64.57(9) . 2_655
C2 Na1 C18 102.74(10) . 2_655
C2 Na1 C19 128.03(11) . 2_655
C2 Na1 C21 98.74(10) . 2_655
C2 Na1 C22 78.22(10) . 2_655
C2 Na1 C23 80.08(9) . 2_655
C2 Na1 C39 72.99(9) . .
C18 Na1 C22 46.77(9) 2_655 2_655
C18 Na1 C23 26.35(9) 2_655 2_655
C19 Na1 C18 27.62(9) 2_655 2_655
C19 Na1 C21 49.93(9) 2_655 2_655
C19 Na1 C22 56.15(9) 2_655 2_655
C19 Na1 C23 47.96(9) 2_655 2_655
C19 Na1 C39 127.58(10) 2_655 .
C20 Na1 C1 115.87(10) 2_655 2_655
C20 Na1 C2 125.32(11) 2_655 .
C20 Na1 C18 49.07(9) 2_655 2_655
C20 Na1 C19 28.84(9) 2_655 2_655
C20 Na1 C21 27.83(9) 2_655 2_655
C20 Na1 C22 47.76(9) 2_655 2_655
C20 Na1 C23 55.98(9) 2_655 2_655
C20 Na1 C39 98.76(10) 2_655 .
C21 Na1 C18 56.52(9) 2_655 2_655
C21 Na1 C22 26.81(9) 2_655 2_655
C21 Na1 C23 47.54(9) 2_655 2_655
C21 Na1 C39 82.89(9) 2_655 .
C22 Na1 C23 26.16(8) 2_655 2_655
C39 Na1 C18 138.52(10) . 2_655
C39 Na1 C22 93.20(10) . 2_655
C39 Na1 C23 118.16(10) . 2_655
C1 N1 C3 149.5(3) . .
C2 N2 C27 159.4(3) . .
Fe1 C1 Na1 72.93(10) . .
Fe1 C1 Na1 69.39(9) . 2_655
Na1 C1 Na1 114.00(11) . 2_655
N1 C1 Fe1 168.7(3) . .
N1 C1 Na1 115.4(2) . 2_655
N1 C1 Na1 95.8(2) . .
Fe1 C2 Na1 70.01(10) . .
N2 C2 Fe1 176.4(3) . .
N2 C2 Na1 110.9(2) . .
N1 C3 C4 118.1(3) . .
N1 C3 C8 122.9(3) . .
C8 C3 C4 119.0(3) . .
C3 C4 C9 120.5(3) . .
C5 C4 C3 119.0(3) . .
C5 C4 C9 120.4(3) . .
C6 C5 C4 121.9(3) . .
C5 C6 C7 119.1(3) . .
C6 C7 C8 121.5(3) . .
C3 C8 C18 122.2(3) . .
C7 C8 C3 119.3(3) . .
C7 C8 C18 118.1(3) . .
C10 C9 C4 121.6(3) . .
C14 C9 C4 119.7(3) . .
C14 C9 C10 118.6(3) . .
C9 C10 C15 122.9(3) . .
C11 C10 C9 119.2(3) . .
C11 C10 C15 117.9(3) . .
C12 C11 C10 122.5(3) . .
C11 C12 C13 117.4(3) . .
C11 C12 C16 120.7(3) . .
C13 C12 C16 121.8(3) . .
C14 C13 C12 122.2(3) . .
C9 C14 C17 121.9(3) . .
C13 C14 C9 119.9(3) . .
C13 C14 C17 118.2(3) . .
C8 C18 Na1 123.4(2) . 2_655
C19 C18 Na1 68.99(18) . 2_655
C19 C18 C8 117.4(3) . .
C23 C18 Na1 80.7(2) . 2_655
C23 C18 C8 122.6(3) . .
C23 C18 C19 119.9(3) . .
C18 C19 Na1 83.39(19) . 2_655
C18 C19 C24 120.7(3) . .
C20 C19 Na1 73.33(18) . 2_655
C20 C19 C18 118.8(3) . .
C20 C19 C24 120.5(3) . .
C24 C19 Na1 113.5(2) . 2_655
C19 C20 Na1 77.83(18) . 2_655
C21 C20 Na1 82.28(19) . 2_655
C21 C20 C19 122.3(3) . .
C20 C21 Na1 69.90(18) . 2_655
C20 C21 C22 117.7(3) . .
C20 C21 C25 121.3(3) . .
C22 C21 Na1 81.37(19) . 2_655
C22 C21 C25 121.0(3) . .
C25 C21 Na1 119.9(2) . 2_655
C21 C22 Na1 71.82(19) . 2_655
C21 C22 C23 122.4(3) . .
C23 C22 Na1 79.5(2) . 2_655
C18 C23 Na1 72.90(19) . 2_655
C18 C23 C26 121.3(3) . .
C22 C23 Na1 74.4(2) . 2_655
C22 C23 C18 118.8(3) . .
C22 C23 C26 119.9(3) . .
C26 C23 Na1 124.4(2) . 2_655
N2 C27 C28 121.1(3) . .
N2 C27 C32 118.6(3) . .
C28 C27 C32 120.2(3) . .
C27 C28 C33 122.2(3) . .
C29 C28 C27 118.8(3) . .
C29 C28 C33 119.0(3) . .
C30 C29 C28 120.9(3) . .
C31 C30 C29 120.0(3) . .
C30 C31 C32 121.7(3) . .
C27 C32 C42 122.8(3) . .
C31 C32 C27 118.3(3) . .
C31 C32 C42 118.9(3) . .
C34 C33 C28 122.0(3) . .
C34 C33 C38 119.3(3) . .
C38 C33 C28 118.7(3) . .
C33 C34 C39 121.9(3) . .
C35 C34 C33 119.8(3) . .
C35 C34 C39 118.3(3) . .
C36 C35 C34 121.7(3) . .
C35 C36 C40 120.4(4) . .
C37 C36 C35 118.1(3) . .
C37 C36 C40 121.5(3) . .
C36 C37 C38 121.9(3) . .
C33 C38 C41 121.1(3) . .
C37 C38 C33 119.3(3) . .
C37 C38 C41 119.6(3) . .
C34 C39 Na1 113.92(19) . .
C43 C42 C32 121.2(3) . .
C47 C42 C32 120.1(3) . .
C47 C42 C43 118.5(3) . .
C42 C43 C48 122.3(3) . .
C44 C43 C42 119.3(3) . .
C44 C43 C48 118.4(3) . .
C43 C44 C45 122.5(3) . .
C44 C45 C49 121.4(4) . .
C46 C45 C44 117.7(3) . .
C46 C45 C49 120.9(4) . .
C45 C46 C47 122.0(3) . .
C42 C47 C50 121.9(3) . .
C46 C47 C42 119.9(3) . .
C46 C47 C50 118.1(3) . .
Na1' Fe1' Na1' 115.46(7) . 2
C1' Fe1' Na1' 75.21(11) . 2
C1' Fe1' Na1' 67.69(11) 2 2
C1' Fe1' Na1' 75.22(11) 2 .
C1' Fe1' Na1' 67.69(11) . .
C1' Fe1' C1' 107.1(2) 2 .
C1' Fe1' C2' 113.60(14) 2 .
C1' Fe1' C2' 113.60(14) . 2
C1' Fe1' C2' 109.85(14) 2 2
C1' Fe1' C2' 109.86(14) . .
C2' Fe1' Na1' 70.81(11) . .
C2' Fe1' Na1' 70.81(11) 2 2
C2' Fe1' Na1' 173.45(11) 2 .
C2' Fe1' Na1' 173.45(11) . 2
C2' Fe1' C2' 103.0(2) 2 .
Fe1' Na1' N1' 61.86(6) . .
Fe1' Na1' C1' 36.37(7) . 2
Fe1' Na1' C9' 97.35(8) . 2
Fe1' Na1' C11' 98.96(8) . 2
Fe1' Na1' C12' 125.20(9) . 2
Fe1' Na1' C13' 141.93(9) . 2
Fe1' Na1' C14' 123.38(9) . 2
Fe1' Na1' C39' 105.58(9) . .
N1' Na1' C9' 137.87(10) . 2
N1' Na1' C11' 159.41(10) . 2
N1' Na1' C39' 84.64(10) . .
C1' Na1' Fe1' 37.90(7) . .
C1' Na1' N1' 23.97(9) . .
C1' Na1' N1' 80.80(9) 2 .
C1' Na1' C1' 61.55(12) . 2
C1' Na1' C2' 65.09(11) . .
C1' Na1' C9' 64.90(10) 2 2
C1' Na1' C9' 125.61(11) . 2
C1' Na1' C11' 87.43(10) 2 2
C1' Na1' C11' 136.24(11) . 2
C1' Na1' C12' 159.97(12) . 2
C1' Na1' C12' 111.93(11) 2 2
C1' Na1' C13' 169.81(12) . 2
C1' Na1' C14' 142.70(12) . 2
C1' Na1' C14' 88.54(11) 2 2
C1' Na1' C39' 141.18(11) 2 .
C1' Na1' C39' 92.78(11) . .
C2' Na1' Fe1' 37.96(7) . .
C2' Na1' N1' 85.68(9) . .
C2' Na1' C1' 63.81(10) . 2
C2' Na1' C9' 99.30(10) . 2
C2' Na1' C11' 73.95(10) . 2
C2' Na1' C12' 94.91(11) . 2
C2' Na1' C13' 121.27(11) . 2
C2' Na1' C14' 123.39(11) . 2
C2' Na1' C39' 79.42(11) . .
C11' Na1' C9' 46.32(10) 2 2
C11' Na1' C39' 94.31(11) 2 .
C12' Na1' N1' 166.12(10) 2 .
C12' Na1' C9' 55.76(10) 2 2
C12' Na1' C11' 26.83(10) 2 2
C12' Na1' C14' 49.07(10) 2 2
C12' Na1' C39' 81.85(11) 2 .
C13' Na1' N1' 152.82(11) 2 .
C13' Na1' C1' 112.77(11) 2 2
C13' Na1' C9' 47.87(10) 2 2
C13' Na1' C11' 47.77(10) 2 2
C13' Na1' C12' 28.04(10) 2 2
C13' Na1' C14' 27.74(10) 2 2
C13' Na1' C39' 96.24(12) 2 .
C14' Na1' N1' 140.24(10) 2 .
C14' Na1' C9' 26.92(9) 2 2
C14' Na1' C11' 55.38(10) 2 2
C14' Na1' C39' 123.88(12) 2 .
C39' Na1' C9' 137.48(11) . 2
C1' N1' Na1' 61.78(19) . .
C1' N1' C3' 148.7(3) . .
C3' N1' Na1' 147.5(2) . .
C2' N2' C27' 158.7(3) . .
Fe1' C1' Na1' 68.41(10) . 2
Fe1' C1' Na1' 74.40(11) . .
Na1' C1' Na1' 115.37(12) . 2
N1' C1' Fe1' 168.4(3) . .
N1' C1' Na1' 94.2(2) . .
N1' C1' Na1' 116.1(2) . 2
Fe1' C2' Na1' 71.23(11) . .
N2' C2' Fe1' 175.7(3) . .
N2' C2' Na1' 108.9(2) . .
N1' C3' C4' 122.4(3) . .
N1' C3' C8' 117.9(3) . .
C8' C3' C4' 119.6(3) . .
C3' C4' C9' 122.7(3) . .
C5' C4' C3' 119.1(3) . .
C5' C4' C9' 118.0(3) . .
C6' C5' C4' 120.9(4) . .
C7' C6' C5' 119.5(4) . .
C6' C7' C8' 121.8(4) . .
C3' C8' C18' 121.7(3) . .
C7' C8' C3' 118.6(3) . .
C7' C8' C18' 119.7(3) . .
C4' C9' Na1' 123.1(2) . 2
C10' C9' Na1' 79.0(2) . 2
C10' C9' C4' 122.1(3) . .
C10' C9' C14' 120.2(3) . .
C14' C9' Na1' 71.03(19) . 2
C14' C9' C4' 117.7(3) . .
C9' C10' C15' 122.3(3) . .
C11' C10' C9' 118.4(3) . .
C11' C10' C15' 119.3(3) . .
C10' C11' Na1' 81.2(2) . 2
C12' C11' Na1' 71.5(2) . 2
C12' C11' C10' 122.4(3) . .
C11' C12' Na1' 81.7(2) . 2
C11' C12' C13' 118.2(3) . .
C11' C12' C16' 121.2(3) . .
C13' C12' Na1' 73.0(2) . 2
C13' C12' C16' 120.6(3) . .
C16' C12' Na1' 117.4(2) . 2
C12' C13' Na1' 79.0(2) . 2
C14' C13' Na1' 80.8(2) . 2
C14' C13' C12' 121.8(3) . .
C9' C14' Na1' 82.1(2) . 2
C9' C14' C17' 121.9(3) . .
C13' C14' Na1' 71.5(2) . 2
C13' C14' C9' 118.9(3) . .
C13' C14' C17' 119.2(3) . .
C17' C14' Na1' 116.9(2) . 2
C19' C18' C8' 120.1(3) . .
C19' C18' C23' 119.1(3) . .
C23' C18' C8' 120.7(3) . .
C18' C19' C24' 122.3(4) . .
C20' C19' C18' 119.0(4) . .
C20' C19' C24' 118.7(3) . .
C21' C20' C19' 122.8(4) . .
C20' C21' C22' 117.2(4) . .
C20' C21' C25' 121.0(4) . .
C22' C21' C25' 121.8(4) . .
C21' C22' C23' 122.4(4) . .
C18' C23' C26' 121.9(3) . .
C22' C23' C18' 119.4(3) . .
C22' C23' C26' 118.6(3) . .
N2' C27' C28' 119.6(3) . .
N2' C27' C32' 119.7(3) . .
C28' C27' C32' 120.7(3) . .
C27' C28' C33' 122.5(3) . .
C29' C28' C27' 118.9(3) . .
C29' C28' C33' 118.4(3) . .
C30' C29' C28' 120.9(4) . .
C29' C30' C31' 119.6(4) . .
C32' C31' C30' 121.8(4) . .
C27' C32' C42' 122.5(3) . .
C31' C32' C27' 117.9(3) . .
C31' C32' C42' 119.6(3) . .
C34' C33' C28' 122.4(3) . .
C34' C33' C38' 119.2(3) . .
C38' C33' C28' 118.4(3) . .
C33' C34' C35' 119.9(3) . .
C33' C34' C39' 120.4(3) . .
C35' C34' C39' 119.6(3) . .
C36' C35' C34' 121.9(3) . .
C35' C36' C37' 117.8(3) . .
C35' C36' C40' 121.2(4) . .
C37' C36' C40' 121.0(4) . .
C36' C37' C38' 122.0(4) . .
C33' C38' C41' 119.9(3) . .
C37' C38' C33' 119.0(3) . .
C37' C38' C41' 121.1(3) . .
C34' C39' Na1' 106.0(3) . .
C43' C42' C32' 121.2(3) . .
C47' C42' C32' 120.0(3) . .
C47' C42' C43' 118.7(3) . .
C42' C43' C48' 122.9(4) . .
C44' C43' C42' 118.7(4) . .
C44' C43' C48' 118.4(4) . .
C45' C44' C43' 123.1(4) . .
C44' C45' C46' 117.7(4) . .
C44' C45' C49' 122.1(4) . .
C46' C45' C49' 120.2(4) . .
C45' C46' C47' 122.0(4) . .
C42' C47' C50' 123.0(3) . .
C46' C47' C42' 119.7(3) . .
C46' C47' C50' 117.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Na1 2.7638(13) 2_655
Fe1 Na1 2.7637(13) .
Fe1 C1 1.773(3) .
Fe1 C1 1.773(3) 2_655
Fe1 C2 1.809(3) .
Fe1 C2 1.809(3) 2_655
Na1 C1 2.703(3) .
Na1 C1 2.834(3) 2_655
Na1 C2 2.797(3) .
Na1 C18 3.016(4) 2_655
Na1 C19 2.835(3) 2_655
Na1 C20 2.778(3) 2_655
Na1 C21 2.931(3) 2_655
Na1 C22 3.051(4) 2_655
Na1 C23 3.115(4) 2_655
Na1 C39 2.954(3) .
N1 C1 1.239(4) .
N1 C3 1.367(4) .
N2 C2 1.203(4) .
N2 C27 1.380(4) .
C1 Na1 2.834(3) 2_655
C3 C4 1.420(4) .
C3 C8 1.415(4) .
C4 C5 1.394(5) .
C4 C9 1.490(4) .
C5 C6 1.378(5) .
C6 C7 1.385(5) .
C7 C8 1.394(5) .
C8 C18 1.500(4) .
C9 C10 1.410(4) .
C9 C14 1.404(5) .
C10 C11 1.398(5) .
C10 C15 1.511(5) .
C11 C12 1.380(5) .
C12 C13 1.388(4) .
C12 C16 1.513(5) .
C13 C14 1.388(4) .
C14 C17 1.513(4) .
C18 Na1 3.016(4) 2_655
C18 C19 1.408(4) .
C18 C23 1.401(4) .
C19 Na1 2.835(3) 2_655
C19 C20 1.399(4) .
C19 C24 1.516(4) .
C20 Na1 2.778(3) 2_655
C20 C21 1.381(5) .
C21 Na1 2.931(3) 2_655
C21 C22 1.392(5) .
C21 C25 1.511(4) .
C22 Na1 3.050(4) 2_655
C22 C23 1.397(4) .
C23 Na1 3.115(4) 2_655
C23 C26 1.507(5) .
C27 C28 1.410(5) .
C27 C32 1.417(5) .
C28 C29 1.398(4) .
C28 C33 1.496(5) .
C29 C30 1.382(5) .
C30 C31 1.377(5) .
C31 C32 1.391(4) .
C32 C42 1.488(5) .
C33 C34 1.393(4) .
C33 C38 1.406(5) .
C34 C35 1.388(5) .
C34 C39 1.515(4) .
C35 C36 1.384(5) .
C36 C37 1.384(5) .
C36 C40 1.512(5) .
C37 C38 1.387(5) .
C38 C41 1.513(5) .
C42 C43 1.413(4) .
C42 C47 1.410(5) .
C43 C44 1.385(5) .
C43 C48 1.518(5) .
C44 C45 1.388(5) .
C45 C46 1.384(5) .
C45 C49 1.508(5) .
C46 C47 1.386(5) .
C47 C50 1.517(5) .
Fe1' Na1' 2.7768(15) 2
Fe1' Na1' 2.7768(15) .
Fe1' C1' 1.771(3) 2
Fe1' C1' 1.771(3) .
Fe1' C2' 1.804(3) 2
Fe1' C2' 1.804(3) .
Na1' N1' 3.019(3) .
Na1' C1' 2.887(4) 2
Na1' C1' 2.667(3) .
Na1' C2' 2.770(4) .
Na1' C9' 3.094(4) 2
Na1' C11' 3.040(4) 2
Na1' C12' 2.914(4) 2
Na1' C13' 2.839(4) 2
Na1' C14' 2.954(4) 2
Na1' C39' 3.053(5) .
N1' C1' 1.230(4) .
N1' C3' 1.377(4) .
N2' C2' 1.204(4) .
N2' C27' 1.384(4) .
C1' Na1' 2.887(4) 2
C3' C4' 1.417(5) .
C3' C8' 1.413(5) .
C4' C5' 1.403(5) .
C4' C9' 1.497(5) .
C5' C6' 1.384(5) .
C6' C7' 1.384(5) .
C7' C8' 1.398(5) .
C8' C18' 1.493(5) .
C9' Na1' 3.094(4) 2
C9' C10' 1.408(5) .
C9' C14' 1.414(5) .
C10' C11' 1.400(5) .
C10' C15' 1.495(5) .
C11' Na1' 3.040(4) 2
C11' C12' 1.386(5) .
C12' Na1' 2.914(4) 2
C12' C13' 1.395(5) .
C12' C16' 1.511(5) .
C13' Na1' 2.839(4) 2
C13' C14' 1.393(5) .
C14' Na1' 2.954(4) 2
C14' C17' 1.501(5) .
C18' C19' 1.402(5) .
C18' C23' 1.406(5) .
C19' C20' 1.402(6) .
C19' C24' 1.508(5) .
C20' C21' 1.381(6) .
C21' C22' 1.386(6) .
C21' C25' 1.499(6) .
C22' C23' 1.399(5) .
C23' C26' 1.501(5) .
C27' C28' 1.409(5) .
C27' C32' 1.415(5) .
C28' C29' 1.386(5) .
C28' C33' 1.487(5) .
C29' C30' 1.381(6) .
C30' C31' 1.390(6) .
C31' C32' 1.384(5) .
C32' C42' 1.495(5) .
C33' C34' 1.392(5) .
C33' C38' 1.407(5) .
C34' C35' 1.393(5) .
C34' C39' 1.515(5) .
C35' C36' 1.378(5) .
C36' C37' 1.391(5) .
C36' C40' 1.503(5) .
C37' C38' 1.395(5) .
C38' C41' 1.518(5) .
C42' C43' 1.416(5) .
C42' C47' 1.406(5) .
C43' C44' 1.397(5) .
C43' C48' 1.504(6) .
C44' C45' 1.367(6) .
C45' C46' 1.390(5) .
C45' C49' 1.509(5) .
C46' C47' 1.392(5) .
C47' C50' 1.515(5) .
