#------------------------------------------------------------------------------
#$Date: 2019-12-12 12:50:21 +0200 (Thu, 12 Dec 2019) $
#$Revision: 245019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556531.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_1556531
loop_
_publ_author_name
'Craze, A.R.'
'Sciortino, N.F.'
'Badbhade, M.M.'
'Kepert, C.J.'
'Marjo, C.E.'
'Li, F.'
_publ_section_title
;
 Investigation of the Spin Crossover Properties of Three Dinulear Fe(II)
 Triple Helicates by Variation of the Steric Nature of the Ligand Type
;
_journal_name_full               Inorganics
_journal_page_first              62
_journal_paper_doi               10.3390/inorganics5040062
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C60 H48 Fe2 N18 O3, 2(C2 H3 N), 4(B F4)'
_chemical_formula_sum            'C64 H54 B4 F16 Fe2 N20 O3'
_chemical_formula_weight         1610.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                77.43(3)
_cell_angle_beta                 77.58(3)
_cell_angle_gamma                86.73(3)
_cell_formula_units_Z            2
_cell_length_a                   13.837(3)
_cell_length_b                   13.855(3)
_cell_length_c                   20.684(4)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.26
_cell_volume                     3779.5(15)
_computing_cell_refinement       'ShelXL least squares'
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57096
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.031
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636
_exptl_crystal_recrystallization_method
'Diethyl ether diffusion into acetonitrile'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         14860
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0691
_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)+(0.1071P)²+7.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11524
_reflns_number_total             14860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            FL204_a.cif
_cod_data_source_block           fl204_a
_cod_database_code               1556531
_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   0.995
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C5E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C7D) = Uanis(C6D)
4. Rigid body (RIGU) restrains
 N3, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N031
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N02Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2AA, C0AA, N0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C2, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C5, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0AA, C0AA, C2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8C, C9C, C4AA, C3AA, C10C, C5E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N5B(0.5) H5B(0.5) N6B(0.5) H17C(0.5) H17B(0.5) C18B(0.5) C19B(0.5)
 H19B(0.5) C20B(0.5) H20B(0.5) C4AA(0.5) H4AA(0.5) C3AA(0.5) H3AA(0.5) C9C(0.5)
 H9C(0.5) C10C(0.5) H10C(0.5) C1(0.5) H1D(0.5) H1E(0.5) H1F(0.5) C1AA(0.5)
 N3(0.5) N031(0.5) C02S(0.5) H02A(0.5) H02B(0.5) H02C(0.5) C02W(0.5) N02Y(0.5)
 C02X(0.5) H02D(0.5) H02E(0.5) H02F(0.5) C02Z(0.5) C2(0.25) H2D(0.25) H2E(0.25)
 H2F(0.25) N4(0.25) C5(0.25) N0AA(0.25) C0AA(0.25) C2AA(0.25) H2AC(0.25)
 H2AD(0.25) H2AE(0.25) N1AA(0.5) C5AA(0.5) H5AA(0.5) N2AA(0.5) H2AB(0.5)
 C6AA(0.5) H6AA(0.5) C7AA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N5A(H5A), N2B(H2B), N5B(H5B), N2C(H2C), N5C(H5C), C1A(H1A),
 C2A(H2AA), C4A(H4A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A),
 C1B(H1B), C2B(H2BA), C4B(H4B), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B), C15B(H15B), C16B(H16B), C17B(H17C), C17B(H17B),
 C19B(H19B), C20B(H20B), C1C(H1C), C2C(H2CA), C4C(H4C), C4AA(H4AA), C3AA(H3AA),
 C9C(H9C), C10C(H10C), C12C(H12C), C13C(H13C), C15C(H15C), C16C(H16C),
 C17C(H17D), C19C(H19C), C20C(H20C), C5AA(H5AA), N2AA(H2AB), C6AA(H6AA),
 C7D(H7D), C6D(H6D)
6.b Idealised Me refined as rotating group:
 C1(H1D,H1E,H1F), C02S(H02A,H02B,H02C), C02X(H02D,H02E,H02F), C2(H2D,H2E,H2F),
 C2AA(H2AC,H2AD,H2AE)
;
_olex2_exptl_crystal_mounting_method 'room temperature in parafin oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.63221(4) 0.24366(4) 1.04286(3) 0.02799(14) Uani 1 1 d . . . . .
Fe02 Fe 0.76028(4) 0.36484(4) 0.45693(3) 0.02878(15) Uani 1 1 d . . . . .
O1A O 0.6035(2) 0.0186(2) 0.76929(15) 0.0405(7) Uani 1 1 d . . . . .
O1B O 0.4740(2) 0.5195(2) 0.74612(18) 0.0503(9) Uani 1 1 d . . . . .
O1C O 0.9843(2) 0.3910(3) 0.72923(15) 0.0482(9) Uani 1 1 d . . . . .
N1A N 0.4952(3) 0.2648(2) 1.10840(19) 0.0377(8) Uani 1 1 d . . . . .
N2A N 0.3577(3) 0.2906(3) 1.1784(2) 0.0546(11) Uani 1 1 d . . . . .
H2A H 0.3189 0.3055 1.2133 0.066 Uiso 1 1 calc R . . . .
N3A N 0.5238(2) 0.1887(2) 0.99674(17) 0.0302(7) Uani 1 1 d . . . . .
N4A N 0.8062(2) 0.2354(2) 0.52134(17) 0.0295(7) Uani 1 1 d . . . . .
N5A N 1.0417(3) 0.3177(3) 0.3384(2) 0.0504(10) Uani 1 1 d . . . . .
H5A H 1.0912 0.3280 0.3046 0.060 Uiso 1 1 calc R . . . .
N6A N 0.8971(2) 0.3370(3) 0.40168(18) 0.0355(7) Uani 1 1 d . . . . .
N1B N 0.7258(3) 0.3258(3) 1.0810(2) 0.0432(9) Uani 1 1 d . . . . .
N2B N 0.8331(3) 0.4005(4) 1.1160(3) 0.0586(12) Uani 1 1 d . . . . .
H2B H 0.8726 0.4108 1.1407 0.070 Uiso 1 1 calc R . . . .
N3B N 0.6396(2) 0.3908(2) 0.9744(2) 0.0361(8) Uani 1 1 d . . . . .
N4B N 0.6147(3) 0.3574(2) 0.5188(2) 0.0393(8) Uani 1 1 d . . . . .
N5B N 0.6594(12) 0.1694(8) 0.3598(6) 0.050(2) Uani 0.5 1 d . . P A 1
H5B H 0.6615 0.1322 0.3312 0.060 Uiso 0.5 1 calc R . P A 1
N6B N 0.6703(9) 0.2730(11) 0.4184(8) 0.029(3) Uani 0.5 1 d . . P B 2
N1C N 0.6640(3) 0.1050(2) 1.10056(18) 0.0337(7) Uani 1 1 d . . . . .
N2C N 0.6849(3) -0.0396(3) 1.1642(2) 0.0480(10) Uani 1 1 d . . . . .
H2C H 0.6758 -0.0888 1.1982 0.058 Uiso 1 1 calc R . . . .
N3C N 0.7662(2) 0.1940(2) 0.97776(16) 0.0286(6) Uani 1 1 d . . . . .
N4C N 0.8119(2) 0.4701(2) 0.50241(17) 0.0307(7) Uani 1 1 d . . . . .
N5C N 0.7169(3) 0.6317(4) 0.3176(2) 0.0635(13) Uani 1 1 d . . . . .
H5C H 0.7037 0.6692 0.2815 0.076 Uiso 1 1 calc R . . . .
N6C N 0.7398(3) 0.4972(3) 0.39136(19) 0.0421(9) Uani 1 1 d . . . . .
C1A C 0.4574(4) 0.2911(3) 1.1659(3) 0.0488(11) Uani 1 1 d . . . . .
H1A H 0.4944 0.3079 1.1944 0.059 Uiso 1 1 calc R . . . .
C2A C 0.3287(3) 0.2629(3) 1.1267(3) 0.0460(11) Uani 1 1 d . . . . .
H2AA H 0.2642 0.2568 1.1219 0.055 Uiso 1 1 calc R . . . .
C3A C 0.4147(3) 0.2457(3) 1.0830(2) 0.0363(9) Uani 1 1 d . . . . .
C4A C 0.4332(3) 0.2058(3) 1.0232(2) 0.0337(8) Uani 1 1 d . . . . .
H4A H 0.3816 0.1927 1.0041 0.040 Uiso 1 1 calc R . . . .
C5A C 0.5417(3) 0.1461(3) 0.9383(2) 0.0313(8) Uani 1 1 d . . . . .
C6A C 0.6022(3) 0.0619(3) 0.9375(2) 0.0301(8) Uani 1 1 d . . . . .
H6A H 0.6284 0.0337 0.9752 0.036 Uiso 1 1 calc R . . . .
C7A C 0.6231(3) 0.0202(3) 0.8810(2) 0.0332(8) Uani 1 1 d . . . . .
H7A H 0.6634 -0.0358 0.8804 0.040 Uiso 1 1 calc R . . . .
C8A C 0.5837(3) 0.0627(3) 0.8255(2) 0.0356(9) Uani 1 1 d . . . . .
C9A C 0.5229(4) 0.1451(3) 0.8255(2) 0.0428(10) Uani 1 1 d . . . . .
H9A H 0.4965 0.1725 0.7878 0.051 Uiso 1 1 calc R . . . .
C10A C 0.5015(3) 0.1871(3) 0.8825(2) 0.0380(9) Uani 1 1 d . . . . .
H10A H 0.4603 0.2425 0.8830 0.046 Uiso 1 1 calc R . . . .
C11A C 0.6519(3) 0.0770(3) 0.7085(2) 0.0352(9) Uani 1 1 d . . . . .
C12A C 0.6385(3) 0.0547(3) 0.6501(2) 0.0335(8) Uani 1 1 d . . . . .
H12A H 0.5958 0.0044 0.6516 0.040 Uiso 1 1 calc R . . . .
C13A C 0.6892(3) 0.1080(3) 0.5881(2) 0.0341(8) Uani 1 1 d . . . . .
H13A H 0.6794 0.0937 0.5481 0.041 Uiso 1 1 calc R . . . .
C14A C 0.7536(3) 0.1814(3) 0.5856(2) 0.0305(8) Uani 1 1 d . . . . .
C15A C 0.7638(5) 0.2054(4) 0.6448(3) 0.0608(16) Uani 1 1 d . . . . .
H15A H 0.8050 0.2568 0.6435 0.073 Uiso 1 1 calc R . . . .
C16A C 0.7129(5) 0.1534(4) 0.7061(2) 0.0637(17) Uani 1 1 d . . . . .
H16A H 0.7197 0.1700 0.7461 0.076 Uiso 1 1 calc R . . . .
C17A C 0.8916(3) 0.2019(3) 0.4974(2) 0.0344(8) Uani 1 1 d . . . . .
H17A H 0.9184 0.1453 0.5208 0.041 Uiso 1 1 calc R . . . .
C18A C 0.9440(3) 0.2549(3) 0.4338(2) 0.0350(9) Uani 1 1 d . . . . .
C19A C 1.0354(3) 0.2439(4) 0.3941(3) 0.0465(11) Uani 1 1 d . . . . .
H19A H 1.0830 0.1958 0.4035 0.056 Uiso 1 1 calc R . . . .
C20A C 0.9581(3) 0.3721(4) 0.3447(2) 0.0453(11) Uani 1 1 d . . . . .
H20A H 0.9454 0.4273 0.3128 0.054 Uiso 1 1 calc R . . . .
C1B C 0.7803(4) 0.3184(4) 1.1276(3) 0.0536(12) Uani 1 1 d . . . . .
H1B H 0.7815 0.2641 1.1630 0.064 Uiso 1 1 calc R . . . .
C2B C 0.8164(4) 0.4643(4) 1.0611(3) 0.0520(12) Uani 1 1 d . . . . .
H2BA H 0.8445 0.5260 1.0416 0.062 Uiso 1 1 calc R . . . .
C3B C 0.7488(3) 0.4178(3) 1.0403(3) 0.0411(10) Uani 1 1 d . . . . .
C4B C 0.7027(3) 0.4491(3) 0.9838(3) 0.0409(10) Uani 1 1 d . . . . .
H4B H 0.7176 0.5099 0.9543 0.049 Uiso 1 1 calc R . . . .
C5B C 0.5981(3) 0.4235(3) 0.9155(2) 0.0355(9) Uani 1 1 d . . . . .
C6B C 0.4959(3) 0.4320(3) 0.9223(2) 0.0349(9) Uani 1 1 d . . . . .
H6B H 0.4550 0.4169 0.9652 0.042 Uiso 1 1 calc R . . . .
C7B C 0.4546(3) 0.4628(3) 0.8658(2) 0.0358(9) Uani 1 1 d . . . . .
H7B H 0.3863 0.4690 0.8704 0.043 Uiso 1 1 calc R . . . .
C8B C 0.5160(3) 0.4841(3) 0.8025(3) 0.0433(11) Uani 1 1 d . . . . .
C9B C 0.6179(3) 0.4759(4) 0.7951(3) 0.0578(15) Uani 1 1 d . . . . .
H9B H 0.6588 0.4909 0.7522 0.069 Uiso 1 1 calc R . . . .
C10B C 0.6587(3) 0.4452(4) 0.8521(3) 0.0527(13) Uani 1 1 d . . . . .
H10B H 0.7270 0.4393 0.8475 0.063 Uiso 1 1 calc R . . . .
C11B C 0.5119(3) 0.4785(3) 0.6901(3) 0.0431(11) Uani 1 1 d . . . . .
C12B C 0.5169(4) 0.3771(3) 0.6962(3) 0.0585(15) Uani 1 1 d . . . . .
H12B H 0.4979 0.3357 0.7386 0.070 Uiso 1 1 calc R . . . .
C13B C 0.5498(4) 0.3369(3) 0.6402(3) 0.0528(13) Uani 1 1 d . . . . .
H13B H 0.5531 0.2687 0.6445 0.063 Uiso 1 1 calc R . . . .
C14B C 0.5782(3) 0.3992(3) 0.5768(2) 0.0379(10) Uani 1 1 d . . . . .
C15B C 0.5719(3) 0.5009(3) 0.5713(2) 0.0374(9) Uani 1 1 d . . . . .
H15B H 0.5906 0.5425 0.5290 0.045 Uiso 1 1 calc R . . . .
C16B C 0.5384(3) 0.5414(3) 0.6276(2) 0.0368(9) Uani 1 1 d . . . . .
H16B H 0.5337 0.6096 0.6234 0.044 Uiso 1 1 calc R . . . .
C17B C 0.5574(4) 0.2956(3) 0.5064(3) 0.0499(13) Uani 1 1 d . . . . .
H17C H 0.4952 0.2847 0.5347 0.060 Uiso 0.5 1 calc R . P C 2
H17B H 0.4941 0.2792 0.5316 0.060 Uiso 0.5 1 calc R . P D 1
C18B C 0.5791(11) 0.2501(11) 0.4602(9) 0.025(3) Uani 0.5 1 d . . P B 2
C19B C 0.5774(12) 0.1833(10) 0.4092(9) 0.040(4) Uani 0.5 1 d . . P A 1
H19B H 0.5152 0.1549 0.4189 0.049 Uiso 0.5 1 calc R . P A 1
C20B C 0.7366(11) 0.2243(7) 0.3637(5) 0.040(2) Uani 0.5 1 d . . P A 1
H20B H 0.7994 0.2261 0.3362 0.048 Uiso 0.5 1 calc R . P A 1
C1C C 0.6308(3) 0.0444(3) 1.1586(2) 0.0410(10) Uani 1 1 d . . . . .
H1C H 0.5773 0.0577 1.1914 0.049 Uiso 1 1 calc R . . . .
C2C C 0.7558(4) -0.0339(3) 1.1075(2) 0.0460(11) Uani 1 1 d . . . . .
H2CA H 0.8030 -0.0819 1.0974 0.055 Uiso 1 1 calc R . . . .
C3C C 0.7439(3) 0.0572(3) 1.0680(2) 0.0352(9) Uani 1 1 d . . . . .
C4C C 0.7964(3) 0.1075(3) 1.0030(2) 0.0335(8) Uani 1 1 d . . . . .
H4C H 0.8511 0.0782 0.9796 0.040 Uiso 1 1 calc R . . . .
C8C C 0.9269(3) 0.3419(4) 0.7901(2) 0.0413(10) Uani 1 1 d . U . . .
C4AA C 0.8760(9) 0.2522(9) 0.7922(6) 0.047(3) Uani 0.5 1 d . U P E 1
H4AA H 0.8797 0.2267 0.7537 0.057 Uiso 0.5 1 calc R . P E 1
C3AA C 0.8211(8) 0.2064(9) 0.8551(6) 0.039(2) Uani 0.5 1 d . U P E 1
H3AA H 0.7843 0.1507 0.8588 0.047 Uiso 0.5 1 calc R . P E 1
C5E C 0.8211(3) 0.2440(3) 0.9135(2) 0.0310(8) Uani 1 1 d . U . . .
C9C C 0.8413(8) 0.2922(9) 0.7931(5) 0.042(3) Uani 0.5 1 d . U P E 2
H9C H 0.8193 0.2927 0.7536 0.051 Uiso 0.5 1 calc R . P E 2
C10C C 0.7881(8) 0.2416(9) 0.8552(5) 0.040(2) Uani 0.5 1 d . U P E 2
H10C H 0.7315 0.2068 0.8575 0.048 Uiso 0.5 1 calc R . P E 2
C11C C 0.9394(3) 0.4097(4) 0.6734(2) 0.0397(10) Uani 1 1 d . . . . .
C12C C 0.8562(3) 0.4686(4) 0.6740(2) 0.0491(12) Uani 1 1 d . . . . .
H12C H 0.8285 0.4939 0.7120 0.059 Uiso 1 1 calc R . . . .
C13C C 0.8133(3) 0.4903(4) 0.6172(2) 0.0457(11) Uani 1 1 d . . . . .
H13C H 0.7572 0.5306 0.6170 0.055 Uiso 1 1 calc R . . . .
C14C C 0.8551(3) 0.4515(3) 0.5612(2) 0.0322(8) Uani 1 1 d . . . . .
C15C C 0.9401(3) 0.3937(3) 0.5605(2) 0.0314(8) Uani 1 1 d . . . . .
H15C H 0.9692 0.3694 0.5223 0.038 Uiso 1 1 calc R . . . .
C16C C 0.9820(3) 0.3722(3) 0.6179(2) 0.0352(9) Uani 1 1 d . . . . .
H16C H 1.0385 0.3326 0.6183 0.042 Uiso 1 1 calc R . . . .
C17C C 0.7966(3) 0.5612(3) 0.4753(2) 0.0342(8) Uani 1 1 d . . . . .
H17D H 0.8102 0.6127 0.4941 0.041 Uiso 1 1 calc R . . . .
C18C C 0.7577(3) 0.5793(3) 0.4147(2) 0.0381(9) Uani 1 1 d . . . . .
C19C C 0.7426(3) 0.6634(4) 0.3693(3) 0.0504(12) Uani 1 1 d . . . . .
H19C H 0.7486 0.7285 0.3729 0.060 Uiso 1 1 calc R . . . .
C20C C 0.7153(4) 0.5320(5) 0.3322(3) 0.0570(14) Uani 1 1 d . . . . .
H20C H 0.6992 0.4932 0.3046 0.068 Uiso 1 1 calc R . . . .
C1 C 0.8497(8) -0.0770(8) 0.7338(6) 0.057(3) Uani 0.5 1 d . . P . .
H1D H 0.8531 -0.0387 0.7667 0.086 Uiso 0.5 1 calc GR . P F .
H1E H 0.8767 -0.1419 0.7472 0.086 Uiso 0.5 1 calc GR . P F .
H1F H 0.7820 -0.0823 0.7309 0.086 Uiso 0.5 1 calc GR . P F .
C1AA C 0.9021(9) -0.0326(8) 0.6732(9) 0.074(3) Uani 0.5 1 d . U P G 1
N3 N 0.9470(9) 0.0000(9) 0.6180(8) 0.096(4) Uani 0.5 1 d . U P G 1
N031 N 0.8045(7) -0.1067(6) 0.9395(5) 0.054(2) Uani 0.5 1 d . U P . .
C02S C 0.9601(5) -0.2038(6) 0.9629(4) 0.0331(17) Uani 0.5 1 d . . P . .
H02A H 0.9547 -0.2218 1.0110 0.050 Uiso 0.5 1 calc GR . P . .
H02B H 1.0188 -0.1656 0.9425 0.050 Uiso 0.5 1 calc GR . P . .
H02C H 0.9637 -0.2626 0.9450 0.050 Uiso 0.5 1 calc GR . P . .
C02W C 0.8752(6) -0.1464(5) 0.9482(4) 0.0321(17) Uani 0.5 1 d . . P . .
N02Y N 1.1143(6) 0.2034(6) 0.5548(5) 0.050(2) Uani 0.5 1 d . U P . .
C02X C 1.2022(7) 0.0442(6) 0.5341(5) 0.041(2) Uani 0.5 1 d . . P . .
H02D H 1.1655 -0.0133 0.5599 0.061 Uiso 0.5 1 calc GR . P . .
H02E H 1.2657 0.0426 0.5460 0.061 Uiso 0.5 1 calc GR . P . .
H02F H 1.2110 0.0449 0.4867 0.061 Uiso 0.5 1 calc GR . P . .
C02Z C 1.1498(6) 0.1300(6) 0.5483(5) 0.038(2) Uani 0.5 1 d . . P . .
F003 F 0.3058(2) 0.2667(2) 0.81240(14) 0.0514(7) Uani 1 1 d . . . . .
F00D F 0.2701(3) 0.2997(2) 0.91839(16) 0.0622(8) Uani 1 1 d . . . . .
F00G F 0.1491(2) 0.2503(2) 0.8752(2) 0.0722(10) Uani 1 1 d . . . . .
F00H F 0.2127(3) 0.4024(2) 0.83242(17) 0.0691(9) Uani 1 1 d . . . . .
B02R B 0.2333(4) 0.3054(4) 0.8609(3) 0.0459(12) Uani 1 1 d . . . . .
F004 F 1.01531(19) 0.5980(2) 0.81192(14) 0.0467(6) Uani 1 1 d . . . . .
F006 F 0.85552(19) 0.6091(2) 0.79927(14) 0.0553(7) Uani 1 1 d . . . . .
F00A F 0.8901(2) 0.5863(3) 0.90415(15) 0.0626(8) Uani 1 1 d . . . . .
F00L F 0.9207(3) 0.7316(2) 0.8308(2) 0.0744(10) Uani 1 1 d . . . . .
B02N B 0.9198(4) 0.6309(4) 0.8374(3) 0.0413(11) Uani 1 1 d . . . . .
F008 F 0.3875(3) 0.14808(19) 0.70050(14) 0.0564(8) Uani 1 1 d . . . . .
F009 F 0.4012(2) -0.0099(2) 0.68471(15) 0.0509(7) Uani 1 1 d . . . . .
F00F F 0.4151(3) 0.1193(3) 0.59434(16) 0.0704(9) Uani 1 1 d . . . . .
F00T F 0.2680(2) 0.0861(3) 0.6642(2) 0.0868(12) Uani 1 1 d . . . . .
B02P B 0.3685(4) 0.0864(4) 0.6600(3) 0.0460(12) Uani 1 1 d . . . . .
F005 F 0.7360(2) 0.6883(2) 0.68991(15) 0.0535(7) Uani 1 1 d . . . . .
F00C F 0.6993(3) 0.7213(3) 0.58505(16) 0.0686(9) Uani 1 1 d . . . . .
F00M F 0.7448(2) 0.8447(2) 0.6269(2) 0.0767(11) Uani 1 1 d . . . . .
F00P F 0.5955(2) 0.7741(3) 0.6720(2) 0.0830(12) Uani 1 1 d . . . . .
B02Q B 0.6933(4) 0.7573(5) 0.6424(3) 0.0500(13) Uani 1 1 d . . . . .
C2 C 1.0751(13) 0.1486(13) 0.7679(9) 0.039(4) Uiso 0.25 1 d . U P H 2
H2D H 1.1200 0.1963 0.7718 0.059 Uiso 0.25 1 calc GR . P H 2
H2E H 1.0232 0.1821 0.7472 0.059 Uiso 0.25 1 calc GR . P H 2
H2F H 1.1101 0.1049 0.7404 0.059 Uiso 0.25 1 calc GR . P H 2
N4 N 1.0054(14) 0.0531(14) 0.8835(10) 0.061(5) Uiso 0.25 1 d . U P H 2
C5 C 1.0357(15) 0.0959(15) 0.8298(11) 0.049(4) Uiso 0.25 1 d . U P H 2
N0AA N 1.1693(10) -0.1148(10) 0.7611(7) 0.037(3) Uiso 0.25 1 d . U P I 1
C0AA C 1.1206(12) -0.0385(11) 0.7676(9) 0.034(3) Uiso 0.25 1 d . U P I 1
C2AA C 1.0714(12) 0.0595(12) 0.7715(9) 0.038(3) Uiso 0.25 1 d . U P I 1
H2AC H 1.0139 0.0509 0.8076 0.057 Uiso 0.25 1 calc GR . P I 1
H2AD H 1.0519 0.0875 0.7294 0.057 Uiso 0.25 1 calc GR . P I 1
H2AE H 1.1166 0.1030 0.7798 0.057 Uiso 0.25 1 calc GR . P I 1
N1AA N 0.7088(8) 0.2740(12) 0.4121(9) 0.031(3) Uani 0.5 1 d . . P A 1
C5AA C 0.6826(9) 0.2182(9) 0.3709(5) 0.037(2) Uani 0.5 1 d . . P B 2
H5AA H 0.7375 0.2187 0.3358 0.044 Uiso 0.5 1 calc R . P B 2
N2AA N 0.6021(10) 0.1627(9) 0.3830(7) 0.036(2) Uani 0.5 1 d . . P B 2
H2AB H 0.5936 0.1210 0.3595 0.043 Uiso 0.5 1 calc R . P B 2
C6AA C 0.5350(9) 0.1816(8) 0.4382(7) 0.036(3) Uani 0.5 1 d . . P B 2
H6AA H 0.4729 0.1538 0.4565 0.043 Uiso 0.5 1 calc R . P B 2
C7AA C 0.6112(11) 0.2502(11) 0.4407(10) 0.027(3) Uani 0.5 1 d . . P A 1
C7D C 0.9443(3) 0.3621(3) 0.8479(2) 0.0323(6) Uani 1 1 d . . . J 2
H7D H 0.9918 0.4081 0.8460 0.039 Uiso 1 1 calc R . . J 2
C6D C 0.8901(3) 0.3133(3) 0.9100(2) 0.0323(6) Uani 1 1 d . . . J 2
H6D H 0.9009 0.3278 0.9497 0.039 Uiso 1 1 calc R . . J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
N1A Fe01 N3A 76.95(13) . .
N1A Fe01 N1B 98.98(14) . .
N1A Fe01 N3B 97.54(13) . .
N1A Fe01 N3C 169.74(12) . .
N3A Fe01 N3B 93.40(12) . .
N3A Fe01 N3C 96.79(12) . .
N1B Fe01 N3A 168.52(14) . .
N1B Fe01 N3B 76.36(15) . .
N1B Fe01 N3C 88.66(13) . .
N3B Fe01 N3C 90.87(12) . .
N1C Fe01 N1A 95.28(14) . .
N1C Fe01 N3A 95.78(12) . .
N1C Fe01 N1B 95.29(15) . .
N1C Fe01 N3B 165.64(13) . .
N1C Fe01 N3C 77.10(13) . .
N4A Fe02 N6B 90.2(4) . .
N6A Fe02 N4A 78.41(13) . .
N6A Fe02 N4B 166.71(13) . .
N6A Fe02 N6B 98.9(4) . .
N6A Fe02 N4C 94.98(14) . .
N6A Fe02 N6C 94.23(14) . .
N4B Fe02 N4A 91.49(13) . .
N4B Fe02 N6B 72.2(4) . .
N4C Fe02 N4A 96.81(12) . .
N4C Fe02 N4B 94.79(13) . .
N4C Fe02 N6B 165.5(4) . .
N6C Fe02 N4A 170.64(13) . .
N6C Fe02 N4B 96.62(14) . .
N6C Fe02 N6B 96.8(4) . .
N6C Fe02 N4C 77.89(14) . .
N1AA Fe02 N4A 86.4(5) . .
N1AA Fe02 N6A 86.2(4) . .
N1AA Fe02 N4B 84.5(4) . .
N1AA Fe02 N4C 176.7(5) . .
N1AA Fe02 N6C 99.0(5) . .
C11A O1A C8A 116.2(3) . .
C11B O1B C8B 115.5(3) . .
C8C O1C C11C 116.0(3) . .
C1A N1A Fe01 142.3(3) . .
C1A N1A C3A 105.6(4) . .
C3A N1A Fe01 112.1(3) . .
C1A N2A H2A 125.6 . .
C1A N2A C2A 108.8(4) . .
C2A N2A H2A 125.6 . .
C4A N3A Fe01 114.2(3) . .
C4A N3A C5A 117.3(3) . .
C5A N3A Fe01 128.2(3) . .
C14A N4A Fe02 128.9(2) . .
C17A N4A Fe02 114.0(3) . .
C17A N4A C14A 117.1(3) . .
C19A N5A H5A 125.6 . .
C20A N5A H5A 125.6 . .
C20A N5A C19A 108.7(4) . .
C18A N6A Fe02 112.9(3) . .
C20A N6A Fe02 140.9(3) . .
C20A N6A C18A 106.2(4) . .
C1B N1B Fe01 143.1(4) . .
C1B N1B C3B 103.8(4) . .
C3B N1B Fe01 112.7(3) . .
C1B N2B H2B 124.5 . .
C2B N2B H2B 124.5 . .
C2B N2B C1B 110.9(5) . .
C4B N3B Fe01 113.6(3) . .
C4B N3B C5B 116.4(4) . .
C5B N3B Fe01 129.0(2) . .
C14B N4B Fe02 128.7(2) . .
C17B N4B Fe02 113.7(4) . .
C17B N4B C14B 116.9(4) . .
C19B N5B H5B 125.3 . .
C20B N5B H5B 125.3 . .
C20B N5B C19B 109.4(10) . .
C18B N6B Fe02 113.3(12) . .
C5AA N6B Fe02 138.4(11) . .
C5AA N6B C18B 107.2(12) . .
C1C N1C Fe01 141.0(3) . .
C1C N1C C3C 105.8(3) . .
C3C N1C Fe01 113.2(3) . .
C1C N2C H2C 125.6 . .
C1C N2C C2C 108.7(4) . .
C2C N2C H2C 125.6 . .
C4C N3C Fe01 113.1(3) . .
C4C N3C C5E 117.6(3) . .
C5E N3C Fe01 129.4(2) . .
C14C N4C Fe02 127.9(3) . .
C17C N4C Fe02 114.7(3) . .
C17C N4C C14C 117.3(3) . .
C19C N5C H5C 125.5 . .
C20C N5C H5C 125.5 . .
C20C N5C C19C 109.0(4) . .
C18C N6C Fe02 113.0(3) . .
C20C N6C Fe02 141.3(4) . .
C20C N6C C18C 105.7(4) . .
N1A C1A N2A 110.9(4) . .
N1A C1A H1A 124.5 . .
N2A C1A H1A 124.5 . .
N2A C2A H2AA 127.3 . .
N2A C2A C3A 105.5(4) . .
C3A C2A H2AA 127.3 . .
N1A C3A C4A 118.3(4) . .
C2A C3A N1A 109.2(4) . .
C2A C3A C4A 132.2(4) . .
N3A C4A C3A 117.5(4) . .
N3A C4A H4A 121.2 . .
C3A C4A H4A 121.2 . .
C6A C5A N3A 118.8(4) . .
C10A C5A N3A 121.5(3) . .
C10A C5A C6A 119.8(4) . .
C5A C6A H6A 119.9 . .
C7A C6A C5A 120.3(4) . .
C7A C6A H6A 119.9 . .
C6A C7A H7A 120.4 . .
C8A C7A C6A 119.3(4) . .
C8A C7A H7A 120.4 . .
C7A C8A O1A 118.7(4) . .
C7A C8A C9A 121.4(4) . .
C9A C8A O1A 119.9(4) . .
C8A C9A H9A 120.3 . .
C8A C9A C10A 119.5(4) . .
C10A C9A H9A 120.3 . .
C5A C10A C9A 119.8(4) . .
C5A C10A H10A 120.1 . .
C9A C10A H10A 120.1 . .
C12A C11A O1A 117.3(3) . .
C12A C11A C16A 120.3(4) . .
C16A C11A O1A 122.4(4) . .
C11A C12A H12A 120.3 . .
C11A C12A C13A 119.4(4) . .
C13A C12A H12A 120.3 . .
C12A C13A H13A 119.7 . .
C14A C13A C12A 120.6(4) . .
C14A C13A H13A 119.7 . .
C13A C14A N4A 120.1(3) . .
C15A C14A N4A 120.5(4) . .
C15A C14A C13A 119.4(4) . .
C14A C15A H15A 120.0 . .
C14A C15A C16A 120.1(4) . .
C16A C15A H15A 120.0 . .
C11A C16A C15A 120.3(4) . .
C11A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
N4A C17A H17A 121.3 . .
N4A C17A C18A 117.4(4) . .
C18A C17A H17A 121.3 . .
N6A C18A C17A 117.3(3) . .
C19A C18A N6A 108.7(4) . .
C19A C18A C17A 134.1(4) . .
N5A C19A C18A 105.7(4) . .
N5A C19A H19A 127.2 . .
C18A C19A H19A 127.2 . .
N5A C20A H20A 124.6 . .
N6A C20A N5A 110.8(4) . .
N6A C20A H20A 124.6 . .
N1B C1B N2B 109.9(5) . .
N1B C1B H1B 125.1 . .
N2B C1B H1B 125.1 . .
N2B C2B H2BA 128.2 . .
N2B C2B C3B 103.5(5) . .
C3B C2B H2BA 128.2 . .
N1B C3B C4B 118.3(4) . .
C2B C3B N1B 111.9(5) . .
C2B C3B C4B 129.8(5) . .
N3B C4B C3B 118.3(4) . .
N3B C4B H4B 120.8 . .
C3B C4B H4B 120.8 . .
C6B C5B N3B 119.7(4) . .
C10B C5B N3B 120.3(4) . .
C10B C5B C6B 119.9(4) . .
C5B C6B H6B 119.8 . .
C7B C6B C5B 120.4(4) . .
C7B C6B H6B 119.8 . .
C6B C7B H7B 120.4 . .
C8B C7B C6B 119.2(4) . .
C8B C7B H7B 120.4 . .
C7B C8B O1B 118.8(4) . .
C7B C8B C9B 120.9(5) . .
C9B C8B O1B 120.3(4) . .
C8B C9B H9B 120.3 . .
C8B C9B C10B 119.5(5) . .
C10B C9B H9B 120.3 . .
C5B C10B C9B 120.1(4) . .
C5B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C12B C11B O1B 120.6(4) . .
C16B C11B O1B 118.4(4) . .
C16B C11B C12B 120.9(5) . .
C11B C12B H12B 119.8 . .
C13B C12B C11B 120.4(5) . .
C13B C12B H12B 119.8 . .
C12B C13B H13B 120.2 . .
C12B C13B C14B 119.6(4) . .
C14B C13B H13B 120.2 . .
C13B C14B N4B 119.5(4) . .
C15B C14B N4B 121.1(4) . .
C15B C14B C13B 119.4(5) . .
C14B C15B H15B 119.4 . .
C16B C15B C14B 121.2(4) . .
C16B C15B H15B 119.4 . .
C11B C16B H16B 120.7 . .
C15B C16B C11B 118.6(4) . .
C15B C16B H16B 120.7 . .
N4B C17B H17C 117.4 . .
N4B C17B H17B 124.4 . .
N4B C17B C7AA 111.2(7) . .
C18B C17B N4B 125.2(8) . .
C18B C17B H17C 117.4 . .
C7AA C17B H17B 124.4 . .
C17B C18B N6B 114.4(14) . .
C17B C18B C6AA 136.3(12) . .
C6AA C18B N6B 109.3(13) . .
N5B C19B H19B 128.5 . .
N5B C19B C7AA 103.0(12) . .
C7AA C19B H19B 128.5 . .
N5B C20B H20B 124.9 . .
N1AA C20B N5B 110.1(12) . .
N1AA C20B H20B 124.9 . .
N1C C1C N2C 110.7(4) . .
N1C C1C H1C 124.7 . .
N2C C1C H1C 124.7 . .
N2C C2C H2CA 127.2 . .
N2C C2C C3C 105.7(4) . .
C3C C2C H2CA 127.2 . .
N1C C3C C4C 118.0(3) . .
C2C C3C N1C 109.1(4) . .
C2C C3C C4C 132.8(4) . .
N3C C4C C3C 118.5(4) . .
N3C C4C H4C 120.8 . .
C3C C4C H4C 120.8 . .
O1C C8C C4AA 119.7(6) . .
C9C C8C O1C 122.5(5) . .
C7D C8C O1C 117.1(4) . .
C7D C8C C9C 118.8(6) . .
C8C C4AA H4AA 121.8 . .
C3AA C4AA C8C 116.4(10) . .
C3AA C4AA H4AA 121.8 . .
C4AA C3AA H3AA 119.7 . .
C4AA C3AA C5E 120.5(10) . .
C5E C3AA H3AA 119.7 . .
C3AA C5E N3C 119.4(6) . .
C10C C5E N3C 119.4(5) . .
C6D C5E N3C 120.4(3) . .
C6D C5E C10C 118.2(6) . .
C8C C9C H9C 119.9 . .
C8C C9C C10C 120.2(9) . .
C10C C9C H9C 119.9 . .
C5E C10C C9C 118.8(9) . .
C5E C10C H10C 120.6 . .
C9C C10C H10C 120.6 . .
C12C C11C O1C 119.7(4) . .
C16C C11C O1C 119.0(4) . .
C16C C11C C12C 121.3(4) . .
C11C C12C H12C 120.1 . .
C11C C12C C13C 119.7(5) . .
C13C C12C H12C 120.1 . .
C12C C13C H13C 120.3 . .
C14C C13C C12C 119.4(4) . .
C14C C13C H13C 120.3 . .
C13C C14C N4C 121.1(4) . .
C13C C14C C15C 120.5(4) . .
C15C C14C N4C 118.4(4) . .
C14C C15C H15C 120.3 . .
C14C C15C C16C 119.4(4) . .
C16C C15C H15C 120.3 . .
C11C C16C C15C 119.6(4) . .
C11C C16C H16C 120.2 . .
C15C C16C H16C 120.2 . .
N4C C17C H17D 121.5 . .
N4C C17C C18C 116.9(4) . .
C18C C17C H17D 121.5 . .
N6C C18C C17C 116.7(4) . .
C19C C18C N6C 109.9(4) . .
C19C C18C C17C 133.1(4) . .
N5C C19C C18C 105.2(5) . .
N5C C19C H19C 127.4 . .
C18C C19C H19C 127.4 . .
N5C C20C H20C 124.8 . .
N6C C20C N5C 110.3(5) . .
N6C C20C H20C 124.8 . .
H1D C1 H1E 109.5 . .
H1D C1 H1F 109.5 . .
H1E C1 H1F 109.5 . .
C1AA C1 H1D 109.5 . .
C1AA C1 H1E 109.5 . .
C1AA C1 H1F 109.5 . .
N3 C1AA C1 174.8(16) . .
H02A C02S H02B 109.5 . .
H02A C02S H02C 109.5 . .
H02B C02S H02C 109.5 . .
C02W C02S H02A 109.5 . .
C02W C02S H02B 109.5 . .
C02W C02S H02C 109.5 . .
N031 C02W C02S 175.0(10) . .
H02D C02X H02E 109.5 . .
H02D C02X H02F 109.5 . .
H02E C02X H02F 109.5 . .
C02Z C02X H02D 109.5 . .
C02Z C02X H02E 109.5 . .
C02Z C02X H02F 109.5 . .
N02Y C02Z C02X 173.5(12) . .
F00D B02R F003 108.9(4) . .
F00D B02R F00H 111.2(4) . .
F00G B02R F003 108.4(4) . .
F00G B02R F00D 110.6(5) . .
F00G B02R F00H 109.4(4) . .
F00H B02R F003 108.3(4) . .
F006 B02N F004 108.8(4) . .
F00A B02N F004 109.8(4) . .
F00A B02N F006 110.8(4) . .
F00A B02N F00L 109.8(4) . .
F00L B02N F004 109.1(4) . .
F00L B02N F006 108.4(4) . .
F008 B02P F009 108.8(4) . .
F00F B02P F008 110.7(4) . .
F00F B02P F009 110.3(4) . .
F00F B02P F00T 109.4(5) . .
F00T B02P F008 108.1(5) . .
F00T B02P F009 109.4(4) . .
F00C B02Q F005 109.7(4) . .
F00C B02Q F00M 110.0(5) . .
F00C B02Q F00P 111.1(4) . .
F00M B02Q F005 108.3(4) . .
F00M B02Q F00P 109.2(5) . .
F00P B02Q F005 108.5(5) . .
H2D C2 H2E 109.5 . .
H2D C2 H2F 109.5 . .
H2E C2 H2F 109.5 . .
C5 C2 H2D 109.5 . .
C5 C2 H2E 109.5 . .
C5 C2 H2F 109.5 . .
N4 C5 C2 177(2) . .
N0AA C0AA C2AA 173.9(17) . .
C0AA C2AA H2AC 109.5 . .
C0AA C2AA H2AD 109.5 . .
C0AA C2AA H2AE 109.5 . .
H2AC C2AA H2AD 109.5 . .
H2AC C2AA H2AE 109.5 . .
H2AD C2AA H2AE 109.5 . .
C20B N1AA Fe02 141.3(10) . .
C20B N1AA C7AA 106.5(14) . .
C7AA N1AA Fe02 112.2(13) . .
N6B C5AA H5AA 126.0 . .
N2AA C5AA N6B 108.0(11) . .
N2AA C5AA H5AA 126.0 . .
C5AA N2AA H2AB 124.7 . .
C5AA N2AA C6AA 110.5(12) . .
C6AA N2AA H2AB 124.7 . .
C18B C6AA N2AA 105.0(10) . .
C18B C6AA H6AA 127.5 . .
N2AA C6AA H6AA 127.5 . .
C19B C7AA C17B 130.9(14) . .
N1AA C7AA C17B 118.0(15) . .
N1AA C7AA C19B 111.0(16) . .
C8C C7D H7D 120.4 . .
C8C C7D C6D 119.2(4) . .
C6D C7D H7D 120.4 . .
C5E C6D C7D 121.0(4) . .
C5E C6D H6D 119.5 . .
C7D C6D H6D 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 N1A 2.127(4) .
Fe01 N3A 2.191(3) .
Fe01 N1B 2.144(4) .
Fe01 N3B 2.209(4) .
Fe01 N1C 2.107(3) .
Fe01 N3C 2.215(3) .
Fe02 N4A 2.142(3) .
Fe02 N6A 2.053(4) .
Fe02 N4B 2.137(4) .
Fe02 N6B 2.202(15) .
Fe02 N4C 2.128(3) .
Fe02 N6C 2.075(4) .
Fe02 N1AA 1.961(17) .
O1A C8A 1.398(5) .
O1A C11A 1.394(5) .
O1B C8B 1.396(6) .
O1B C11B 1.390(6) .
O1C C8C 1.392(5) .
O1C C11C 1.395(5) .
N1A C1A 1.313(6) .
N1A C3A 1.390(5) .
N2A H2A 0.8600 .
N2A C1A 1.348(7) .
N2A C2A 1.352(7) .
N3A C4A 1.287(5) .
N3A C5A 1.428(5) .
N4A C14A 1.439(5) .
N4A C17A 1.282(5) .
N5A H5A 0.8600 .
N5A C19A 1.354(6) .
N5A C20A 1.343(6) .
N6A C18A 1.389(5) .
N6A C20A 1.307(6) .
N1B C1B 1.329(6) .
N1B C3B 1.378(6) .
N2B H2B 0.8600 .
N2B C1B 1.337(7) .
N2B C2B 1.334(7) .
N3B C4B 1.293(5) .
N3B C5B 1.433(6) .
N4B C14B 1.427(6) .
N4B C17B 1.300(5) .
N5B H5B 0.8600 .
N5B C19B 1.390(19) .
N5B C20B 1.372(15) .
N6B C18B 1.378(13) .
N6B C5AA 1.35(2) .
N1C C1C 1.314(5) .
N1C C3C 1.381(5) .
N2C H2C 0.8600 .
N2C C1C 1.343(6) .
N2C C2C 1.348(6) .
N3C C4C 1.284(5) .
N3C C5E 1.432(5) .
N4C C14C 1.435(5) .
N4C C17C 1.290(5) .
N5C H5C 0.8600 .
N5C C19C 1.359(7) .
N5C C20C 1.349(8) .
N6C C18C 1.382(6) .
N6C C20C 1.321(6) .
C1A H1A 0.9300 .
C2A H2AA 0.9300 .
C2A C3A 1.374(6) .
C3A C4A 1.431(6) .
C4A H4A 0.9300 .
C5A C6A 1.398(5) .
C5A C10A 1.385(6) .
C6A H6A 0.9300 .
C6A C7A 1.384(6) .
C7A H7A 0.9300 .
C7A C8A 1.378(6) .
C8A C9A 1.378(6) .
C9A H9A 0.9300 .
C9A C10A 1.395(6) .
C10A H10A 0.9300 .
C11A C12A 1.361(6) .
C11A C16A 1.377(6) .
C12A H12A 0.9300 .
C12A C13A 1.394(6) .
C13A H13A 0.9300 .
C13A C14A 1.375(5) .
C14A C15A 1.374(6) .
C15A H15A 0.9300 .
C15A C16A 1.378(7) .
C16A H16A 0.9300 .
C17A H17A 0.9300 .
C17A C18A 1.424(6) .
C18A C19A 1.371(6) .
C19A H19A 0.9300 .
C20A H20A 0.9300 .
C1B H1B 0.9300 .
C2B H2BA 0.9300 .
C2B C3B 1.356(6) .
C3B C4B 1.424(7) .
C4B H4B 0.9300 .
C5B C6B 1.391(5) .
C5B C10B 1.377(7) .
C6B H6B 0.9300 .
C6B C7B 1.386(6) .
C7B H7B 0.9300 .
C7B C8B 1.380(6) .
C8B C9B 1.387(6) .
C9B H9B 0.9300 .
C9B C10B 1.390(8) .
C10B H10B 0.9300 .
C11B C12B 1.382(6) .
C11B C16B 1.382(6) .
C12B H12B 0.9300 .
C12B C13B 1.373(8) .
C13B H13B 0.9300 .
C13B C14B 1.393(6) .
C14B C15B 1.388(6) .
C15B H15B 0.9300 .
C15B C16B 1.380(7) .
C16B H16B 0.9300 .
C17B H17C 0.9300 .
C17B H17B 0.9300 .
C17B C18B 1.232(18) .
C17B C7AA 1.637(18) .
C18B C6AA 1.36(2) .
C19B H19B 0.9300 .
C19B C7AA 1.39(2) .
C20B H20B 0.9300 .
C20B N1AA 1.31(2) .
C1C H1C 0.9300 .
C2C H2CA 0.9300 .
C2C C3C 1.368(6) .
C3C C4C 1.432(6) .
C4C H4C 0.9300 .
C8C C4AA 1.450(13) .
C8C C9C 1.386(10) .
C8C C7D 1.358(6) .
C4AA H4AA 0.9300 .
C4AA C3AA 1.393(15) .
C3AA H3AA 0.9300 .
C3AA C5E 1.415(12) .
C5E C10C 1.385(12) .
C5E C6D 1.373(5) .
C9C H9C 0.9300 .
C9C C10C 1.394(14) .
C10C H10C 0.9300 .
C11C C12C 1.372(7) .
C11C C16C 1.367(7) .
C12C H12C 0.9300 .
C12C C13C 1.395(6) .
C13C H13C 0.9300 .
C13C C14C 1.383(6) .
C14C C15C 1.385(6) .
C15C H15C 0.9300 .
C15C C16C 1.398(5) .
C16C H16C 0.9300 .
C17C H17D 0.9300 .
C17C C18C 1.435(6) .
C18C C19C 1.366(6) .
C19C H19C 0.9300 .
C20C H20C 0.9300 .
C1 H1D 0.9600 .
C1 H1E 0.9600 .
C1 H1F 0.9600 .
C1 C1AA 1.341(18) .
C1AA N3 1.182(19) .
N031 C02W 1.124(10) .
C02S H02A 0.9600 .
C02S H02B 0.9600 .
C02S H02C 0.9600 .
C02S C02W 1.430(9) .
N02Y C02Z 1.126(10) .
C02X H02D 0.9600 .
C02X H02E 0.9600 .
C02X H02F 0.9600 .
C02X C02Z 1.410(10) .
F003 B02R 1.427(6) .
F00D B02R 1.377(6) .
F00G B02R 1.372(7) .
F00H B02R 1.385(6) .
F004 B02N 1.404(6) .
F006 B02N 1.393(6) .
F00A B02N 1.368(6) .
F00L B02N 1.372(6) .
F008 B02P 1.390(6) .
F009 B02P 1.407(6) .
F00F B02P 1.363(7) .
F00T B02P 1.376(6) .
F005 B02Q 1.416(7) .
F00C B02Q 1.370(7) .
F00M B02Q 1.381(7) .
F00P B02Q 1.389(6) .
C2 H2D 0.9600 .
C2 H2E 0.9600 .
C2 H2F 0.9600 .
C2 C5 1.35(3) .
N4 C5 1.14(3) .
N0AA C0AA 1.24(2) .
C0AA C2AA 1.49(2) .
C2AA H2AC 0.9600 .
C2AA H2AD 0.9600 .
C2AA H2AE 0.9600 .
N1AA C7AA 1.380(13) .
C5AA H5AA 0.9300 .
C5AA N2AA 1.338(17) .
N2AA H2AB 0.8600 .
N2AA C6AA 1.371(16) .
C6AA H6AA 0.9300 .
C7D H7D 0.9300 .
C7D C6D 1.390(6) .
C6D H6D 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A F005 0.86 2.00 2.823(5) 159.9 2_667
N5A H5A F006 0.86 2.12 2.885(5) 147.9 2_766
N2B H2B F004 0.86 1.99 2.826(5) 163.5 2_767
N5B H5B F009 0.86 2.07 2.805(13) 143.6 2_656
N2C H2C F008 0.86 2.09 2.870(5) 150.1 2_657
N5C H5C F003 0.86 1.98 2.825(5) 166.5 2_666
N2AA H2AB F009 0.86 1.94 2.788(14) 166.7 2_656
