#------------------------------------------------------------------------------
#$Date: 2017-10-21 01:46:50 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126612.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_4126612
loop_
_publ_author_name
'Maity, Arnab K.'
'Murillo, Jesse'
'Metta-Magaña, Alejandro J'
'Pinter, Balazs'
'Fortier, Skye'
_publ_section_title
;
 A Terminal Iron(IV) Nitride Supported by a Super Bulky Guanidinate Ligand
 and Examination of Its Electronic Structure and Reactivity.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b06919
_journal_year                    2017
_chemical_formula_moiety         'C180 H208 Fe2 N18 Na2 O4'
_chemical_formula_sum            'C180 H208 Fe2 N18 Na2 O4'
_chemical_formula_weight         2845.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.876(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.192(2)
_cell_length_b                   21.042(3)
_cell_length_c                   24.586(3)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.52
_cell_volume                     8197.4(18)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         1.386
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.7025
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         18655
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0588
_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)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11392
_reflns_number_total             18655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b06919_si_002.cif
_cod_data_source_block           943sf03_0ms_a_sqd
_cod_original_cell_volume        8197.3(18)
_cod_database_code               4126612
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.57090(2) 0.39568(2) 0.39355(2) 0.02106(9) Uani 1 1 d . . . . .
N1 N 0.60596(11) 0.30023(8) 0.38998(7) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.57097(11) 0.36078(8) 0.31378(7) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.60492(11) 0.25430(8) 0.29864(7) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.64905(14) 0.45629(9) 0.43518(9) 0.0356(5) Uani 1 1 d . . . . .
N5 N 0.68618(14) 0.49131(9) 0.46881(9) 0.0308(5) Uani 1 1 d . . . . .
N6 N 0.72428(16) 0.52656(10) 0.50084(10) 0.0442(6) Uani 1 1 d . . . . .
N7 N 0.45102(14) 0.41716(10) 0.38907(9) 0.0330(5) Uani 1 1 d . . . . .
N8 N 0.38405(15) 0.39454(9) 0.38469(8) 0.0267(5) Uani 1 1 d . . . . .
N9 N 0.31581(15) 0.37362(11) 0.38084(10) 0.0443(6) Uani 1 1 d . . . . .
O1 O 0.8929(3) 0.5297(2) 0.63486(18) 0.0347(9) Uani 0.613(4) 1 d D . P A 1
C83 C 0.9787(3) 0.5363(2) 0.6288(2) 0.0395(13) Uani 0.613(4) 1 d D U P A 1
H83A H 1.0125 0.4993 0.6454 0.047 Uiso 0.613(4) 1 calc R U P A 1
H83B H 1.0040 0.5753 0.6479 0.047 Uiso 0.613(4) 1 calc R U P A 1
C84 C 0.9778(4) 0.5404(3) 0.5663(3) 0.0442(16) Uani 0.613(4) 1 d D U P A 1
H84A H 0.9496 0.5028 0.5475 0.066 Uiso 0.613(4) 1 calc R U P A 1
H84B H 1.0359 0.5422 0.5606 0.066 Uiso 0.613(4) 1 calc R U P A 1
H84C H 0.9474 0.5787 0.5508 0.066 Uiso 0.613(4) 1 calc R U P A 1
C85 C 0.8896(3) 0.5204(2) 0.69222(19) 0.0360(12) Uani 0.613(4) 1 d D U P A 1
H85A H 0.8994 0.5611 0.7128 0.043 Uiso 0.613(4) 1 calc R U P A 1
H85B H 0.9330 0.4895 0.7098 0.043 Uiso 0.613(4) 1 calc R U P A 1
C86 C 0.7974(4) 0.4941(4) 0.6924(4) 0.0426(18) Uani 0.613(4) 1 d D U P A 1
H86A H 0.7554 0.5261 0.6765 0.064 Uiso 0.613(4) 1 calc R U P A 1
H86B H 0.7925 0.4848 0.7307 0.064 Uiso 0.613(4) 1 calc R U P A 1
H86C H 0.7876 0.4551 0.6702 0.064 Uiso 0.613(4) 1 calc R U P A 1
O3 O 0.8560(4) 0.5305(4) 0.6415(3) 0.0347(9) Uani 0.387(4) 1 d D . P A 2
C91 C 0.9298(5) 0.4998(4) 0.6372(3) 0.042(2) Uani 0.387(4) 1 d D U P A 2
H91A H 0.9212 0.4532 0.6370 0.051 Uiso 0.387(4) 1 calc R U P A 2
H91B H 0.9751 0.5107 0.6695 0.051 Uiso 0.387(4) 1 calc R U P A 2
C92 C 0.9564(7) 0.5205(5) 0.5823(4) 0.047(3) Uani 0.387(4) 1 d D U P A 2
H92A H 0.9093 0.5134 0.5508 0.071 Uiso 0.387(4) 1 calc R U P A 2
H92B H 1.0052 0.4954 0.5772 0.071 Uiso 0.387(4) 1 calc R U P A 2
H92C H 0.9713 0.5657 0.5845 0.071 Uiso 0.387(4) 1 calc R U P A 2
C93 C 0.8266(5) 0.5049(5) 0.6865(4) 0.026(2) Uani 0.387(4) 1 d D U P A 2
H93A H 0.8276 0.4580 0.6834 0.031 Uiso 0.387(4) 1 calc R U P A 2
H93B H 0.7670 0.5179 0.6830 0.031 Uiso 0.387(4) 1 calc R U P A 2
C94 C 0.8729(4) 0.5226(3) 0.7426(3) 0.040(2) Uani 0.387(4) 1 d D U P A 2
H94A H 0.8785 0.5690 0.7452 0.060 Uiso 0.387(4) 1 calc R U P A 2
H94B H 0.9291 0.5032 0.7496 0.060 Uiso 0.387(4) 1 calc R U P A 2
H94C H 0.8418 0.5075 0.7703 0.060 Uiso 0.387(4) 1 calc R U P A 2
O2 O 0.86449(14) 0.67553(9) 0.57778(8) 0.0537(6) Uani 1 1 d D . . . .
Na1 Na 0.78593(6) 0.58677(5) 0.57364(4) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.59135(13) 0.30233(9) 0.33421(9) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.62166(13) 0.24355(9) 0.42192(9) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.56826(14) 0.22734(10) 0.45852(9) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.58209(14) 0.17063(10) 0.48856(9) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.5440 0.1593 0.5116 0.026 Uiso 1 1 calc R U . . .
C5 C 0.64896(14) 0.13002(10) 0.48622(9) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.70587(14) 0.15046(10) 0.45468(9) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.7545 0.1253 0.4544 0.024 Uiso 1 1 calc R U . . .
C7 C 0.69495(14) 0.20641(9) 0.42329(9) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.50018(15) 0.27342(10) 0.46956(10) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.4732 0.2928 0.4331 0.028 Uiso 1 1 calc R U . . .
C9 C 0.43080(16) 0.23840(12) 0.49165(12) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.36913(18) 0.20589(14) 0.45489(15) 0.0502(8) Uani 1 1 d . . . . .
H10 H 0.3673 0.2091 0.4161 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3096(2) 0.16846(16) 0.47348(19) 0.0744(12) Uani 1 1 d . . . . .
H11 H 0.2679 0.1464 0.4475 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3113(3) 0.16341(18) 0.5292(2) 0.0792(13) Uani 1 1 d . . . . .
H12 H 0.2715 0.1372 0.5420 0.095 Uiso 1 1 calc R U . . .
C13 C 0.3706(2) 0.19633(18) 0.56647(17) 0.0707(12) Uani 1 1 d . . . . .
H13 H 0.3710 0.1937 0.6051 0.085 Uiso 1 1 calc R U . . .
C14 C 0.43089(19) 0.23402(14) 0.54769(14) 0.0516(9) Uani 1 1 d . . . . .
H14 H 0.4719 0.2566 0.5738 0.062 Uiso 1 1 calc R U . . .
C15 C 0.53954(16) 0.32785(11) 0.50806(10) 0.0257(6) Uani 1 1 d . . . . .
C16 C 0.48818(19) 0.37754(12) 0.51909(11) 0.0389(7) Uani 1 1 d . . . . .
H16 H 0.4297 0.3770 0.5027 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5208(2) 0.42738(13) 0.55331(12) 0.0491(8) Uani 1 1 d . . . . .
H17 H 0.4847 0.4608 0.5600 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6056(2) 0.42897(12) 0.57788(11) 0.0429(8) Uani 1 1 d . . . . .
H18 H 0.6277 0.4630 0.6019 0.051 Uiso 1 1 calc R U . . .
C19 C 0.65795(18) 0.38074(11) 0.56720(11) 0.0354(6) Uani 1 1 d . . . . .
H19 H 0.7165 0.3818 0.5835 0.042 Uiso 1 1 calc R U . . .
C20 C 0.62476(17) 0.33062(11) 0.53246(10) 0.0291(6) Uani 1 1 d . . . . .
H20 H 0.6612 0.2977 0.5253 0.035 Uiso 1 1 calc R U . . .
C21 C 0.76952(13) 0.23260(10) 0.40057(9) 0.0174(5) Uani 1 1 d . . . . .
H21 H 0.7456 0.2608 0.3685 0.021 Uiso 1 1 calc R U . . .
C22 C 0.82436(14) 0.18281(10) 0.37937(9) 0.0215(5) Uani 1 1 d . . . . .
C23 C 0.79030(15) 0.12667(10) 0.35433(10) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.7325 0.1173 0.3529 0.029 Uiso 1 1 calc R U . . .
C24 C 0.83931(17) 0.08401(11) 0.33129(10) 0.0305(6) Uani 1 1 d . . . . .
H24 H 0.8145 0.0462 0.3142 0.037 Uiso 1 1 calc R U . . .
C25 C 0.92300(18) 0.09602(13) 0.33307(12) 0.0419(7) Uani 1 1 d . . . . .
H25 H 0.9566 0.0665 0.3179 0.050 Uiso 1 1 calc R U . . .
C26 C 0.95758(19) 0.15165(16) 0.35724(14) 0.0608(10) Uani 1 1 d . . . . .
H26 H 1.0152 0.1610 0.3581 0.073 Uiso 1 1 calc R U . . .
C27 C 0.90870(17) 0.19430(14) 0.38039(13) 0.0476(8) Uani 1 1 d . . . . .
H27 H 0.9339 0.2321 0.3973 0.057 Uiso 1 1 calc R U . . .
C28 C 0.81867(14) 0.27503(10) 0.44658(9) 0.0187(5) Uani 1 1 d . . . . .
C29 C 0.80923(16) 0.34018(11) 0.44468(11) 0.0344(7) Uani 1 1 d . . . . .
H29 H 0.7753 0.3592 0.4127 0.041 Uiso 1 1 calc R U . . .
C30 C 0.84796(18) 0.37862(12) 0.48827(12) 0.0449(8) Uani 1 1 d . . . . .
H30 H 0.8395 0.4233 0.4862 0.054 Uiso 1 1 calc R U . . .
C31 C 0.89877(16) 0.35231(11) 0.53470(11) 0.0328(6) Uani 1 1 d . . . . .
H31 H 0.9268 0.3786 0.5642 0.039 Uiso 1 1 calc R U . . .
C32 C 0.90824(16) 0.28732(11) 0.53777(10) 0.0311(6) Uani 1 1 d . . . . .
H32 H 0.9421 0.2686 0.5699 0.037 Uiso 1 1 calc R U . . .
C33 C 0.86894(16) 0.24926(11) 0.49443(10) 0.0287(6) Uani 1 1 d . . . . .
H33 H 0.8763 0.2045 0.4972 0.034 Uiso 1 1 calc R U . . .
C34 C 0.65764(15) 0.06513(10) 0.51562(10) 0.0252(6) Uani 1 1 d . . . . .
C35 C 0.6129(2) 0.01559(12) 0.47378(13) 0.0584(10) Uani 1 1 d . . . . .
H35A H 0.5532 0.0269 0.4620 0.088 Uiso 1 1 calc R U . . .
H35B H 0.6177 -0.0264 0.4913 0.088 Uiso 1 1 calc R U . . .
H35C H 0.6393 0.0147 0.4413 0.088 Uiso 1 1 calc R U . . .
C36 C 0.61917(17) 0.06551(12) 0.56780(12) 0.0411(7) Uani 1 1 d . . . . .
H36A H 0.6457 0.0991 0.5931 0.062 Uiso 1 1 calc R U . . .
H36B H 0.6290 0.0243 0.5865 0.062 Uiso 1 1 calc R U . . .
H36C H 0.5583 0.0734 0.5570 0.062 Uiso 1 1 calc R U . . .
C37 C 0.75047(16) 0.04604(12) 0.53403(12) 0.0366(7) Uani 1 1 d . . . . .
H37A H 0.7765 0.0436 0.5015 0.055 Uiso 1 1 calc R U . . .
H37B H 0.7542 0.0045 0.5523 0.055 Uiso 1 1 calc R U . . .
H37C H 0.7801 0.0778 0.5601 0.055 Uiso 1 1 calc R U . . .
C38 C 0.56887(14) 0.37565(9) 0.25669(9) 0.0156(5) Uani 1 1 d . . . . .
C39 C 0.49307(13) 0.38928(9) 0.21926(9) 0.0164(5) Uani 1 1 d . . . . .
C40 C 0.49507(14) 0.40405(9) 0.16396(9) 0.0191(5) Uani 1 1 d . . . . .
H40 H 0.4437 0.4155 0.1396 0.023 Uiso 1 1 calc R U . . .
C41 C 0.56837(14) 0.40270(9) 0.14302(9) 0.0179(5) Uani 1 1 d . . . . .
C42 C 0.64411(14) 0.39391(9) 0.18226(9) 0.0175(5) Uani 1 1 d . . . . .
H42 H 0.6960 0.3948 0.1699 0.021 Uiso 1 1 calc R U . . .
C43 C 0.64599(13) 0.38398(9) 0.23831(9) 0.0166(5) Uani 1 1 d . . . . .
C44 C 0.40892(13) 0.39449(10) 0.23784(9) 0.0188(5) Uani 1 1 d . . . . .
H44 H 0.4204 0.3840 0.2784 0.023 Uiso 1 1 calc R U . . .
C45 C 0.33839(14) 0.34939(10) 0.20926(10) 0.0206(5) Uani 1 1 d . . . . .
C46 C 0.26667(15) 0.34399(11) 0.23228(11) 0.0289(6) Uani 1 1 d . . . . .
H46 H 0.2637 0.3671 0.2650 0.035 Uiso 1 1 calc R U . . .
C47 C 0.19985(16) 0.30555(12) 0.20810(12) 0.0371(7) Uani 1 1 d . . . . .
H47 H 0.1517 0.3027 0.2244 0.045 Uiso 1 1 calc R U . . .
C48 C 0.20216(16) 0.27111(12) 0.16045(11) 0.0357(7) Uani 1 1 d . . . . .
H48 H 0.1560 0.2450 0.1439 0.043 Uiso 1 1 calc R U . . .
C49 C 0.27269(16) 0.27549(11) 0.13764(11) 0.0321(6) Uani 1 1 d . . . . .
H49 H 0.2753 0.2520 0.1050 0.039 Uiso 1 1 calc R U . . .
C50 C 0.34059(15) 0.31403(10) 0.16179(10) 0.0251(5) Uani 1 1 d . . . . .
H50 H 0.3889 0.3161 0.1456 0.030 Uiso 1 1 calc R U . . .
C51 C 0.38010(14) 0.46452(10) 0.23247(10) 0.0217(5) Uani 1 1 d . . . . .
C52 C 0.31903(16) 0.48626(11) 0.18836(11) 0.0311(6) Uani 1 1 d . . . . .
H52 H 0.2922 0.4572 0.1608 0.037 Uiso 1 1 calc R U . . .
C53 C 0.29657(18) 0.55040(12) 0.18405(12) 0.0404(7) Uani 1 1 d . . . . .
H53 H 0.2550 0.5648 0.1535 0.048 Uiso 1 1 calc R U . . .
C54 C 0.33461(19) 0.59294(12) 0.22407(12) 0.0412(7) Uani 1 1 d . . . . .
H54 H 0.3193 0.6366 0.2212 0.049 Uiso 1 1 calc R U . . .
C55 C 0.39540(18) 0.57166(11) 0.26853(12) 0.0373(7) Uani 1 1 d . . . . .
H55 H 0.4210 0.6008 0.2965 0.045 Uiso 1 1 calc R U . . .
C56 C 0.41907(16) 0.50833(11) 0.27259(11) 0.0285(6) Uani 1 1 d . . . . .
H56 H 0.4619 0.4945 0.3027 0.034 Uiso 1 1 calc R U . . .
C57 C 0.72844(13) 0.39139(10) 0.28168(9) 0.0186(5) Uani 1 1 d . . . . .
H57 H 0.7284 0.3580 0.3106 0.022 Uiso 1 1 calc R U . . .
C58 C 0.72967(14) 0.45648(10) 0.31084(9) 0.0196(5) Uani 1 1 d . . . . .
C59 C 0.79694(15) 0.47141(11) 0.35408(10) 0.0265(6) Uani 1 1 d . . . . .
H59 H 0.8415 0.4416 0.3645 0.032 Uiso 1 1 calc R U . . .
C60 C 0.80062(17) 0.52869(11) 0.38240(10) 0.0312(6) Uani 1 1 d . . . . .
H60 H 0.8471 0.5377 0.4118 0.037 Uiso 1 1 calc R U . . .
C61 C 0.73638(16) 0.57272(11) 0.36766(10) 0.0302(6) Uani 1 1 d . . . . .
H61 H 0.7384 0.6119 0.3872 0.036 Uiso 1 1 calc R U . . .
C62 C 0.66957(16) 0.55952(10) 0.32462(10) 0.0279(6) Uani 1 1 d . . . . .
H62 H 0.6256 0.5898 0.3142 0.033 Uiso 1 1 calc R U . . .
C63 C 0.66631(15) 0.50175(10) 0.29632(10) 0.0236(5) Uani 1 1 d . . . . .
H63 H 0.6200 0.4932 0.2666 0.028 Uiso 1 1 calc R U . . .
C64 C 0.80755(14) 0.38175(10) 0.25863(10) 0.0220(5) Uani 1 1 d . . . . .
C65 C 0.84971(16) 0.32364(12) 0.26502(11) 0.0317(6) Uani 1 1 d . . . . .
H65 H 0.8299 0.2903 0.2850 0.038 Uiso 1 1 calc R U . . .
C66 C 0.92070(18) 0.31406(15) 0.24229(13) 0.0488(8) Uani 1 1 d . . . . .
H66 H 0.9485 0.2741 0.2466 0.059 Uiso 1 1 calc R U . . .
C67 C 0.95107(18) 0.36211(17) 0.21359(13) 0.0514(8) Uani 1 1 d . . . . .
H67 H 0.9995 0.3553 0.1982 0.062 Uiso 1 1 calc R U . . .
C68 C 0.91065(17) 0.42007(15) 0.20747(12) 0.0436(7) Uani 1 1 d . . . . .
H68 H 0.9312 0.4533 0.1877 0.052 Uiso 1 1 calc R U . . .
C69 C 0.84048(15) 0.43009(12) 0.23002(10) 0.0294(6) Uani 1 1 d . . . . .
H69 H 0.8139 0.4706 0.2261 0.035 Uiso 1 1 calc R U . . .
C70 C 0.56912(14) 0.40802(10) 0.08084(9) 0.0207(5) Uani 1 1 d . . . . .
C71 C 0.59257(17) 0.34195(10) 0.06094(10) 0.0309(6) Uani 1 1 d . . . . .
H71A H 0.5513 0.3104 0.0678 0.046 Uiso 1 1 calc R U . . .
H71B H 0.6489 0.3299 0.0814 0.046 Uiso 1 1 calc R U . . .
H71C H 0.5923 0.3436 0.0211 0.046 Uiso 1 1 calc R U . . .
C72 C 0.48200(15) 0.42651(12) 0.04642(10) 0.0318(6) Uani 1 1 d . . . . .
H72A H 0.4403 0.3946 0.0517 0.048 Uiso 1 1 calc R U . . .
H72B H 0.4847 0.4286 0.0070 0.048 Uiso 1 1 calc R U . . .
H72C H 0.4656 0.4681 0.0586 0.048 Uiso 1 1 calc R U . . .
C73 C 0.63382(15) 0.45678(11) 0.06950(10) 0.0272(6) Uani 1 1 d . . . . .
H73A H 0.6339 0.4575 0.0297 0.041 Uiso 1 1 calc R U . . .
H73B H 0.6901 0.4451 0.0903 0.041 Uiso 1 1 calc R U . . .
H73C H 0.6189 0.4990 0.0813 0.041 Uiso 1 1 calc R U . . .
C74 C 0.56242(14) 0.20772(10) 0.27348(9) 0.0197(5) Uani 1 1 d . . . . .
C75 C 0.47876(15) 0.18252(10) 0.28734(10) 0.0242(5) Uani 1 1 d . . . . .
C76 C 0.50159(16) 0.12809(10) 0.33023(11) 0.0300(6) Uani 1 1 d . . . . .
H76A H 0.5242 0.0920 0.3128 0.045 Uiso 1 1 calc R U . . .
H76B H 0.4509 0.1148 0.3431 0.045 Uiso 1 1 calc R U . . .
H76C H 0.5441 0.1431 0.3619 0.045 Uiso 1 1 calc R U . . .
C77 C 0.43363(15) 0.23493(10) 0.31399(11) 0.0276(6) Uani 1 1 d . . . . .
H77A H 0.4667 0.2450 0.3510 0.041 Uiso 1 1 calc R U . . .
H77B H 0.3775 0.2200 0.3172 0.041 Uiso 1 1 calc R U . . .
H77C H 0.4280 0.2731 0.2907 0.041 Uiso 1 1 calc R U . . .
C78 C 0.41278(16) 0.15749(11) 0.23727(11) 0.0366(7) Uani 1 1 d . . . . .
H78A H 0.3946 0.1923 0.2111 0.055 Uiso 1 1 calc R U . . .
H78B H 0.3640 0.1406 0.2504 0.055 Uiso 1 1 calc R U . . .
H78C H 0.4380 0.1237 0.2186 0.055 Uiso 1 1 calc R U . . .
C79 C 0.60286(16) 0.17737(10) 0.22765(10) 0.0254(6) Uani 1 1 d . . . . .
C80 C 0.60933(17) 0.10408(10) 0.23165(11) 0.0334(6) Uani 1 1 d . . . . .
H80A H 0.6352 0.0879 0.2017 0.050 Uiso 1 1 calc R U . . .
H80B H 0.5527 0.0859 0.2281 0.050 Uiso 1 1 calc R U . . .
H80C H 0.6442 0.0921 0.2677 0.050 Uiso 1 1 calc R U . . .
C81 C 0.55099(18) 0.19768(12) 0.17030(10) 0.0372(7) Uani 1 1 d . . . . .
H81A H 0.5450 0.2440 0.1692 0.056 Uiso 1 1 calc R U . . .
H81B H 0.4950 0.1780 0.1643 0.056 Uiso 1 1 calc R U . . .
H81C H 0.5801 0.1839 0.1411 0.056 Uiso 1 1 calc R U . . .
C82 C 0.69164(15) 0.20349(10) 0.23042(10) 0.0280(6) Uani 1 1 d . . . . .
H82A H 0.6885 0.2493 0.2230 0.042 Uiso 1 1 calc R U . . .
H82B H 0.7172 0.1822 0.2025 0.042 Uiso 1 1 calc R U . . .
H82C H 0.7262 0.1958 0.2675 0.042 Uiso 1 1 calc R U . . .
C87 C 0.8844(3) 0.71248(16) 0.53545(14) 0.0792(13) Uani 1 1 d D U . . .
H87A H 0.9460 0.7116 0.5372 0.095 Uiso 1 1 calc R U . . .
H87B H 0.8671 0.7571 0.5394 0.095 Uiso 1 1 calc R U . . .
C88 C 0.8377(2) 0.68545(14) 0.48052(12) 0.0688(11) Uani 1 1 d D U . . .
H88A H 0.8525 0.6405 0.4780 0.103 Uiso 1 1 calc R U . . .
H88B H 0.8536 0.7090 0.4499 0.103 Uiso 1 1 calc R U . . .
H88C H 0.7767 0.6893 0.4781 0.103 Uiso 1 1 calc R U . . .
C89 C 0.8978(3) 0.69942(16) 0.63359(15) 0.0815(13) Uani 1 1 d D U . . .
H89A H 0.9034 0.6634 0.6600 0.098 Uiso 1 1 calc R U . . .
H89B H 0.9550 0.7168 0.6349 0.098 Uiso 1 1 calc R U . . .
C90 C 0.8468(3) 0.7479(2) 0.65170(18) 0.1125(18) Uani 1 1 d D U . . .
H90A H 0.8430 0.7847 0.6269 0.169 Uiso 1 1 calc R U . . .
H90B H 0.8726 0.7609 0.6897 0.169 Uiso 1 1 calc R U . . .
H90C H 0.7901 0.7312 0.6509 0.169 Uiso 1 1 calc R U . . .
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'
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'
Fe Fe 0.3463 0.8444 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Fe1 N7 114.04(9) . .
N4 Fe1 N1 120.07(8) . .
N7 Fe1 N1 119.30(8) . .
N4 Fe1 N2 126.88(8) . .
N7 Fe1 N2 102.59(8) . .
N1 Fe1 N2 64.66(7) . .
N4 Fe1 C1 132.33(8) . .
N7 Fe1 C1 113.13(8) . .
N1 Fe1 C1 32.36(7) . .
N2 Fe1 C1 32.37(6) . .
C1 N1 C2 124.42(17) . .
C1 N1 Fe1 91.08(12) . .
C2 N1 Fe1 143.19(14) . .
C1 N2 C38 121.40(17) . .
C1 N2 Fe1 91.05(13) . .
C38 N2 Fe1 146.82(13) . .
C74 N3 C1 136.45(19) . .
N5 N4 Fe1 165.7(2) . .
N6 N5 N4 177.9(3) . .
N5 N6 Na1 169.9(2) . .
N8 N7 Fe1 142.64(18) . .
N7 N8 N9 177.8(3) . .
N8 N9 Na1 125.02(19) . 3_666
C85 O1 C83 110.4(4) . .
C85 O1 Na1 121.4(3) . .
C83 O1 Na1 118.8(3) . .
O1 C83 C84 107.4(4) . .
O1 C85 C86 106.0(5) . .
C91 O3 C93 108.8(7) . .
C91 O3 Na1 121.3(5) . .
C93 O3 Na1 127.6(5) . .
O3 C91 C92 109.4(7) . .
O3 C91 Na1 36.4(4) . .
C92 C91 Na1 73.3(5) . .
O3 C93 C94 116.9(7) . .
C87 O2 C89 114.5(2) . .
C87 O2 Na1 130.30(19) . .
C89 O2 Na1 115.18(18) . .
O3 Na1 O2 102.5(2) . .
O3 Na1 N6 112.4(2) . .
O2 Na1 N6 131.07(9) . .
O3 Na1 N9 97.80(17) . 3_666
O2 Na1 N9 97.50(9) . 3_666
N6 Na1 N9 109.98(10) . 3_666
O2 Na1 O1 93.40(13) . .
N6 Na1 O1 111.45(13) . .
N9 Na1 O1 111.87(12) 3_666 .
O3 Na1 C91 22.3(2) . .
O2 Na1 C91 96.16(18) . .
N6 Na1 C91 103.36(17) . .
N9 Na1 C91 119.95(15) 3_666 .
N2 C1 N1 112.95(18) . .
N2 C1 N3 119.41(19) . .
N1 C1 N3 127.14(18) . .
N2 C1 Fe1 56.58(10) . .
N1 C1 Fe1 56.56(10) . .
N3 C1 Fe1 175.35(15) . .
C3 C2 C7 118.15(19) . .
C3 C2 N1 119.43(18) . .
C7 C2 N1 122.00(19) . .
C4 C3 C2 119.39(19) . .
C4 C3 C8 119.3(2) . .
C2 C3 C8 121.11(18) . .
C5 C4 C3 123.0(2) . .
C6 C5 C4 116.4(2) . .
C6 C5 C34 122.03(19) . .
C4 C5 C34 121.5(2) . .
C5 C6 C7 123.1(2) . .
C6 C7 C2 119.2(2) . .
C6 C7 C21 118.94(19) . .
C2 C7 C21 120.80(18) . .
C9 C8 C3 111.37(18) . .
C9 C8 C15 112.4(2) . .
C3 C8 C15 110.97(19) . .
C14 C9 C10 118.1(3) . .
C14 C9 C8 122.4(3) . .
C10 C9 C8 119.3(2) . .
C9 C10 C11 121.4(3) . .
C12 C11 C10 120.0(4) . .
C11 C12 C13 119.8(3) . .
C12 C13 C14 120.2(4) . .
C9 C14 C13 120.4(3) . .
C20 C15 C16 117.6(2) . .
C20 C15 C8 123.1(2) . .
C16 C15 C8 119.3(2) . .
C17 C16 C15 121.3(3) . .
C16 C17 C18 120.4(3) . .
C17 C18 C19 119.5(3) . .
C18 C19 C20 119.9(3) . .
C15 C20 C19 121.4(2) . .
C28 C21 C22 113.63(18) . .
C28 C21 C7 105.62(17) . .
C22 C21 C7 115.67(17) . .
C27 C22 C23 117.2(2) . .
C27 C22 C21 120.9(2) . .
C23 C22 C21 121.7(2) . .
C22 C23 C24 121.3(2) . .
C25 C24 C23 120.7(2) . .
C24 C25 C26 118.8(2) . .
C25 C26 C27 120.6(3) . .
C22 C27 C26 121.5(3) . .
C29 C28 C33 117.1(2) . .
C29 C28 C21 121.2(2) . .
C33 C28 C21 121.41(19) . .
C28 C29 C30 121.7(2) . .
C31 C30 C29 120.3(2) . .
C32 C31 C30 119.0(2) . .
C31 C32 C33 120.4(2) . .
C32 C33 C28 121.5(2) . .
C37 C34 C36 107.2(2) . .
C37 C34 C5 111.16(19) . .
C36 C34 C5 111.97(19) . .
C37 C34 C35 108.6(2) . .
C36 C34 C35 110.2(2) . .
C5 C34 C35 107.6(2) . .
C39 C38 C43 118.19(19) . .
C39 C38 N2 121.90(19) . .
C43 C38 N2 119.53(19) . .
C40 C39 C38 119.3(2) . .
C40 C39 C44 118.32(19) . .
C38 C39 C44 122.14(19) . .
C41 C40 C39 123.2(2) . .
C40 C41 C42 116.1(2) . .
C40 C41 C70 123.4(2) . .
C42 C41 C70 120.50(19) . .
C43 C42 C41 122.6(2) . .
C42 C43 C38 119.5(2) . .
C42 C43 C57 120.83(19) . .
C38 C43 C57 119.09(19) . .
C39 C44 C45 116.30(18) . .
C39 C44 C51 108.40(17) . .
C45 C44 C51 111.52(18) . .
C50 C45 C46 117.6(2) . .
C50 C45 C44 124.6(2) . .
C46 C45 C44 117.8(2) . .
C47 C46 C45 121.0(2) . .
C48 C47 C46 121.0(2) . .
C49 C48 C47 118.6(2) . .
C48 C49 C50 120.8(2) . .
C45 C50 C49 120.9(2) . .
C52 C51 C56 118.6(2) . .
C52 C51 C44 122.4(2) . .
C56 C51 C44 118.9(2) . .
C51 C52 C53 120.7(2) . .
C54 C53 C52 120.2(3) . .
C53 C54 C55 119.6(2) . .
C56 C55 C54 120.6(2) . .
C55 C56 C51 120.3(2) . .
C64 C57 C43 114.04(18) . .
C64 C57 C58 111.16(17) . .
C43 C57 C58 109.80(17) . .
C63 C58 C59 117.4(2) . .
C63 C58 C57 123.3(2) . .
C59 C58 C57 119.2(2) . .
C60 C59 C58 121.7(2) . .
C61 C60 C59 119.8(2) . .
C62 C61 C60 119.7(2) . .
C61 C62 C63 120.1(2) . .
C58 C63 C62 121.2(2) . .
C65 C64 C69 117.7(2) . .
C65 C64 C57 120.5(2) . .
C69 C64 C57 121.8(2) . .
C66 C65 C64 120.5(3) . .
C67 C66 C65 120.6(3) . .
C68 C67 C66 119.5(3) . .
C67 C68 C69 120.2(3) . .
C68 C69 C64 121.3(2) . .
C73 C70 C41 112.08(18) . .
C73 C70 C72 108.33(19) . .
C41 C70 C72 111.83(19) . .
C73 C70 C71 108.83(19) . .
C41 C70 C71 107.58(18) . .
C72 C70 C71 108.07(19) . .
N3 C74 C79 113.6(2) . .
N3 C74 C75 124.1(2) . .
C79 C74 C75 122.33(18) . .
C77 C75 C78 105.76(19) . .
C77 C75 C76 107.9(2) . .
C78 C75 C76 108.60(18) . .
C77 C75 C74 111.06(17) . .
C78 C75 C74 115.6(2) . .
C76 C75 C74 107.72(18) . .
C82 C79 C81 105.7(2) . .
C82 C79 C80 107.76(19) . .
C81 C79 C80 110.52(19) . .
C82 C79 C74 110.68(18) . .
C81 C79 C74 108.50(19) . .
C80 C79 C74 113.39(19) . .
O2 C87 C88 107.9(3) . .
C90 C89 O2 114.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 1.935(2) .
Fe1 N7 1.974(2) .
Fe1 N1 2.0940(17) .
Fe1 N2 2.0946(18) .
Fe1 C1 2.509(2) .
N1 C1 1.343(3) .
N1 C2 1.422(2) .
N2 C1 1.344(2) .
N2 C38 1.432(3) .
N3 C74 1.281(3) .
N3 C1 1.383(3) .
N4 N5 1.176(3) .
N5 N6 1.162(3) .
N6 Na1 2.252(2) .
N7 N8 1.169(3) .
N8 N9 1.175(3) .
N9 Na1 2.328(3) 3_666
O1 C85 1.436(6) .
O1 C83 1.435(5) .
O1 Na1 2.373(4) .
C83 C84 1.537(7) .
C85 C86 1.593(6) .
O3 C91 1.382(9) .
O3 C93 1.398(9) .
O3 Na1 2.167(8) .
C91 C92 1.559(10) .
C91 Na1 3.118(9) .
C93 C94 1.475(11) .
O2 C87 1.389(3) .
O2 C89 1.456(4) .
O2 Na1 2.250(2) .
Na1 N9 2.328(3) 3_666
C2 C3 1.412(3) .
C2 C7 1.416(3) .
C3 C4 1.397(3) .
C3 C8 1.534(3) .
C4 C5 1.390(3) .
C5 C6 1.389(3) .
C5 C34 1.538(3) .
C6 C7 1.399(3) .
C7 C21 1.533(3) .
C8 C9 1.533(3) .
C8 C15 1.538(3) .
C9 C14 1.381(4) .
C9 C10 1.382(4) .
C10 C11 1.392(4) .
C11 C12 1.369(5) .
C12 C13 1.371(5) .
C13 C14 1.407(4) .
C15 C20 1.388(3) .
C15 C16 1.397(3) .
C16 C17 1.380(4) .
C17 C18 1.382(4) .
C18 C19 1.382(4) .
C19 C20 1.394(3) .
C21 C28 1.530(3) .
C21 C22 1.532(3) .
C22 C27 1.382(3) .
C22 C23 1.392(3) .
C23 C24 1.393(3) .
C24 C25 1.370(4) .
C25 C26 1.378(4) .
C26 C27 1.393(4) .
C28 C29 1.379(3) .
C28 C33 1.395(3) .
C29 C30 1.386(3) .
C30 C31 1.378(3) .
C31 C32 1.376(3) .
C32 C33 1.379(3) .
C34 C37 1.531(3) .
C34 C36 1.537(3) .
C34 C35 1.537(4) .
C38 C39 1.404(3) .
C38 C43 1.424(3) .
C39 C40 1.402(3) .
C39 C44 1.527(3) .
C40 C41 1.388(3) .
C41 C42 1.408(3) .
C41 C70 1.535(3) .
C42 C43 1.388(3) .
C43 C57 1.535(3) .
C44 C45 1.539(3) .
C44 C51 1.543(3) .
C45 C50 1.391(3) .
C45 C46 1.397(3) .
C46 C47 1.383(3) .
C47 C48 1.384(4) .
C48 C49 1.375(4) .
C49 C50 1.397(3) .
C51 C52 1.386(3) .
C51 C56 1.402(3) .
C52 C53 1.396(3) .
C53 C54 1.378(4) .
C54 C55 1.386(4) .
C55 C56 1.385(3) .
C57 C64 1.517(3) .
C57 C58 1.544(3) .
C58 C63 1.392(3) .
C58 C59 1.392(3) .
C59 C60 1.387(3) .
C60 C61 1.384(3) .
C61 C62 1.377(3) .
C62 C63 1.396(3) .
C64 C65 1.393(3) .
C64 C69 1.403(3) .
C65 C66 1.392(4) .
C66 C67 1.380(4) .
C67 C68 1.378(4) .
C68 C69 1.379(3) .
C70 C73 1.532(3) .
C70 C72 1.538(3) .
C70 C71 1.547(3) .
C74 C79 1.552(3) .
C74 C75 1.556(3) .
C75 C77 1.542(3) .
C75 C78 1.547(3) .
C75 C76 1.549(3) .
C79 C82 1.527(3) .
C79 C81 1.545(3) .
C79 C80 1.547(3) .
C87 C88 1.516(4) .
C89 C90 1.440(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C85 O1 C83 C84 175.3(4)
Na1 O1 C83 C84 -37.7(5)
C83 O1 C85 C86 -164.0(5)
Na1 O1 C85 C86 50.0(5)
C93 O3 C91 C92 171.7(8)
Na1 O3 C91 C92 7.8(10)
C93 O3 C91 Na1 163.9(11)
C91 O3 C93 C94 73.8(11)
Na1 O3 C93 C94 -123.6(8)
C38 N2 C1 N1 167.88(18)
Fe1 N2 C1 N1 -4.81(17)
C38 N2 C1 N3 -4.5(3)
Fe1 N2 C1 N3 -177.24(17)
C38 N2 C1 Fe1 172.7(2)
C2 N1 C1 N2 174.46(18)
Fe1 N1 C1 N2 4.82(17)
C2 N1 C1 N3 -13.8(3)
Fe1 N1 C1 N3 176.54(19)
C2 N1 C1 Fe1 169.6(2)
C74 N3 C1 N2 -99.4(3)
C74 N3 C1 N1 89.4(3)
C1 N1 C2 C3 -121.8(2)
Fe1 N1 C2 C3 40.8(3)
C1 N1 C2 C7 65.8(3)
Fe1 N1 C2 C7 -131.6(2)
C7 C2 C3 C4 -9.4(3)
N1 C2 C3 C4 177.97(19)
C7 C2 C3 C8 165.4(2)
N1 C2 C3 C8 -7.2(3)
C2 C3 C4 C5 3.0(3)
C8 C3 C4 C5 -171.8(2)
C3 C4 C5 C6 3.9(3)
C3 C4 C5 C34 -174.3(2)
C4 C5 C6 C7 -4.5(3)
C34 C5 C6 C7 173.7(2)
C5 C6 C7 C2 -1.8(3)
C5 C6 C7 C21 166.5(2)
C3 C2 C7 C6 8.8(3)
N1 C2 C7 C6 -178.75(19)
C3 C2 C7 C21 -159.36(19)
N1 C2 C7 C21 13.1(3)
C4 C3 C8 C9 -26.5(3)
C2 C3 C8 C9 158.7(2)
C4 C3 C8 C15 99.5(2)
C2 C3 C8 C15 -75.3(3)
C3 C8 C9 C14 96.3(3)
C15 C8 C9 C14 -28.9(3)
C3 C8 C9 C10 -78.8(3)
C15 C8 C9 C10 156.0(2)
C14 C9 C10 C11 -1.4(4)
C8 C9 C10 C11 173.8(3)
C9 C10 C11 C12 0.2(5)
C10 C11 C12 C13 1.4(6)
C11 C12 C13 C14 -1.5(5)
C10 C9 C14 C13 1.3(4)
C8 C9 C14 C13 -173.8(2)
C12 C13 C14 C9 0.2(5)
C9 C8 C15 C20 120.6(2)
C3 C8 C15 C20 -4.8(3)
C9 C8 C15 C16 -59.9(3)
C3 C8 C15 C16 174.6(2)
C20 C15 C16 C17 -0.5(4)
C8 C15 C16 C17 -179.9(2)
C15 C16 C17 C18 -0.4(4)
C16 C17 C18 C19 1.1(4)
C17 C18 C19 C20 -0.9(4)
C16 C15 C20 C19 0.7(4)
C8 C15 C20 C19 -179.9(2)
C18 C19 C20 C15 0.0(4)
C6 C7 C21 C28 -87.7(2)
C2 C7 C21 C28 80.5(2)
C6 C7 C21 C22 38.9(3)
C2 C7 C21 C22 -152.9(2)
C28 C21 C22 C27 -29.6(3)
C7 C21 C22 C27 -152.0(2)
C28 C21 C22 C23 155.6(2)
C7 C21 C22 C23 33.2(3)
C27 C22 C23 C24 0.0(4)
C21 C22 C23 C24 174.9(2)
C22 C23 C24 C25 0.5(4)
C23 C24 C25 C26 -1.1(4)
C24 C25 C26 C27 1.2(5)
C23 C22 C27 C26 0.2(4)
C21 C22 C27 C26 -174.8(3)
C25 C26 C27 C22 -0.8(5)
C22 C21 C28 C29 132.4(2)
C7 C21 C28 C29 -99.8(2)
C22 C21 C28 C33 -53.4(3)
C7 C21 C28 C33 74.4(3)
C33 C28 C29 C30 0.1(4)
C21 C28 C29 C30 174.5(2)
C28 C29 C30 C31 1.2(4)
C29 C30 C31 C32 -2.0(4)
C30 C31 C32 C33 1.4(4)
C31 C32 C33 C28 -0.1(4)
C29 C28 C33 C32 -0.6(4)
C21 C28 C33 C32 -175.1(2)
C6 C5 C34 C37 32.2(3)
C4 C5 C34 C37 -149.6(2)
C6 C5 C34 C36 152.2(2)
C4 C5 C34 C36 -29.7(3)
C6 C5 C34 C35 -86.5(3)
C4 C5 C34 C35 91.6(3)
C1 N2 C38 C39 112.0(2)
Fe1 N2 C38 C39 -81.5(3)
C1 N2 C38 C43 -75.2(2)
Fe1 N2 C38 C43 91.3(3)
C43 C38 C39 C40 6.6(3)
N2 C38 C39 C40 179.45(17)
C43 C38 C39 C44 -167.79(18)
N2 C38 C39 C44 5.1(3)
C38 C39 C40 C41 3.5(3)
C44 C39 C40 C41 178.11(18)
C39 C40 C41 C42 -8.3(3)
C39 C40 C41 C70 169.63(19)
C40 C41 C42 C43 3.1(3)
C70 C41 C42 C43 -174.94(18)
C41 C42 C43 C38 6.7(3)
C41 C42 C43 C57 -164.39(19)
C39 C38 C43 C42 -11.5(3)
N2 C38 C43 C42 175.44(17)
C39 C38 C43 C57 159.78(18)
N2 C38 C43 C57 -13.3(3)
C40 C39 C44 C45 63.4(2)
C38 C39 C44 C45 -122.2(2)
C40 C39 C44 C51 -63.1(2)
C38 C39 C44 C51 111.3(2)
C39 C44 C45 C50 -12.7(3)
C51 C44 C45 C50 112.3(2)
C39 C44 C45 C46 167.9(2)
C51 C44 C45 C46 -67.1(3)
C50 C45 C46 C47 -1.0(3)
C44 C45 C46 C47 178.4(2)
C45 C46 C47 C48 0.2(4)
C46 C47 C48 C49 0.4(4)
C47 C48 C49 C50 -0.2(4)
C46 C45 C50 C49 1.1(3)
C44 C45 C50 C49 -178.2(2)
C48 C49 C50 C45 -0.5(4)
C39 C44 C51 C52 101.3(2)
C45 C44 C51 C52 -28.0(3)
C39 C44 C51 C56 -76.4(2)
C45 C44 C51 C56 154.3(2)
C56 C51 C52 C53 -0.2(4)
C44 C51 C52 C53 -177.9(2)
C51 C52 C53 C54 -0.5(4)
C52 C53 C54 C55 0.1(4)
C53 C54 C55 C56 1.0(4)
C54 C55 C56 C51 -1.7(4)
C52 C51 C56 C55 1.3(4)
C44 C51 C56 C55 179.1(2)
C42 C43 C57 C64 -24.8(3)
C38 C43 C57 C64 164.01(18)
C42 C43 C57 C58 100.7(2)
C38 C43 C57 C58 -70.5(2)
C64 C57 C58 C63 123.7(2)
C43 C57 C58 C63 -3.5(3)
C64 C57 C58 C59 -56.6(3)
C43 C57 C58 C59 176.3(2)
C63 C58 C59 C60 0.9(3)
C57 C58 C59 C60 -178.9(2)
C58 C59 C60 C61 -0.2(4)
C59 C60 C61 C62 -0.6(4)
C60 C61 C62 C63 0.6(4)
C59 C58 C63 C62 -0.9(3)
C57 C58 C63 C62 178.9(2)
C61 C62 C63 C58 0.2(4)
C43 C57 C64 C65 -98.6(2)
C58 C57 C64 C65 136.6(2)
C43 C57 C64 C69 80.8(3)
C58 C57 C64 C69 -43.9(3)
C69 C64 C65 C66 -1.6(4)
C57 C64 C65 C66 177.9(2)
C64 C65 C66 C67 0.7(4)
C65 C66 C67 C68 0.1(5)
C66 C67 C68 C69 0.2(4)
C67 C68 C69 C64 -1.2(4)
C65 C64 C69 C68 1.9(4)
C57 C64 C69 C68 -177.6(2)
C40 C41 C70 C73 131.8(2)
C42 C41 C70 C73 -50.3(3)
C40 C41 C70 C72 9.9(3)
C42 C41 C70 C72 -172.19(19)
C40 C41 C70 C71 -108.6(2)
C42 C41 C70 C71 69.3(2)
C1 N3 C74 C79 166.9(2)
C1 N3 C74 C75 -13.9(4)
N3 C74 C75 C77 25.2(3)
C79 C74 C75 C77 -155.6(2)
N3 C74 C75 C78 145.7(2)
C79 C74 C75 C78 -35.2(3)
N3 C74 C75 C76 -92.7(2)
C79 C74 C75 C76 86.4(2)
N3 C74 C79 C82 9.6(3)
C75 C74 C79 C82 -169.60(19)
N3 C74 C79 C81 -105.9(2)
C75 C74 C79 C81 74.8(2)
N3 C74 C79 C80 130.9(2)
C75 C74 C79 C80 -48.4(3)
C89 O2 C87 C88 -174.0(3)
Na1 O2 C87 C88 3.8(5)
C87 O2 C89 C90 83.1(4)
Na1 O2 C89 C90 -95.0(3)
