#------------------------------------------------------------------------------
#$Date: 2019-12-12 12:51:23 +0200 (Thu, 12 Dec 2019) $
#$Revision: 245021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556533.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_1556533
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 S3, 3(B F4), B F3.5, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H54 B4 F15.5 Fe2 N20 S3'
_chemical_formula_weight         1648.89
_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                95.29(3)
_cell_angle_beta                 100.29(3)
_cell_angle_gamma                92.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5210(19)
_cell_length_b                   16.723(3)
_cell_length_c                   23.621(5)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_cell_volume                     3675.9(13)
_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(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.900
_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  0.0971
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45853
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         0.881
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             1675
_exptl_crystal_preparation       'Diethyl ether diffusion into acetonitrile'
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.0075
_exptl_crystal_size_min          0.0075
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         13521
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.3308
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8552
_reflns_number_total             13521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            FL273.cif
_cod_data_source_block           p-1_a
_cod_original_cell_volume        3675.8(13)
_cod_original_formula_sum        'C64 H54 B4 F15.50 Fe2 N20 S3'
_cod_database_code               1556533
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{B9, B9A}
3. Restrained distances
 F007-F006
 2.25 with sigma of 0.02
 F7AA-F2AA
 2.25 with sigma of 0.02
 F7AA-F1AA
 2.25 with sigma of 0.02
 F7AA-B2 = F2AA-B2 = F1AA-B2
 1.4 with sigma of 0.02
 B2-F1AA = B2-F2AA = B2-F7AA = B2-F0BA = B2-F1AB = B2-F5AA
 1.4 with sigma of 0.02
 B2A-F2AA = B2A-F7AA = B2A-F1AB = B2A-F5AA
 1.39 with sigma of 0.02
 B2-F1AA = B2-F2AA = B2-F0BA
 1.39 with sigma of 0.02
 F2AA-F1AA
 2.25 with sigma of 0.04
 F2AA-F7AA
 2.25 with sigma of 0.04
 F1AA-F0BA
 2.25 with sigma of 0.04
 F7AA-F0BA
 2.25 with sigma of 0.04
 F2AA-F0BA
 2.25 with sigma of 0.04
 F8-F10 \\sim F8-F11 \\sim F8-F15 \\sim F10-F11 \\sim F10-F15 \\sim F11-F15
 with sigma of 0.04
 B9-F8 \\sim B9-F10 \\sim B9-F11 \\sim B9-F15
 with sigma of 0.02
 F15-B9 \\sim F0AA-B9 \\sim F11-B9 \\sim F1-B9 \\sim F2-B9 \\sim F10-B9 \\sim
F4-B9 \\sim F8-B9
 with sigma of 0.02
 B9-F4 \\sim B9-F10 \\sim B9-F11 \\sim B9-F15 \\sim B9-F8 \\sim B9-F0AA \\sim
B9-F2 \\sim B9-F1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C030) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(B9) = Uanis(B9A)
5. Rigid body (RIGU) restrains
 N02E, C02M, C02X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C030
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C030, C02V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3AA, F4AA, F6AA, F8AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F4, F0AA, B9, F8, F10, F11, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1AA, F2AA, F7AA, F0BA, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1AA, F2AA, F5AA, F7AA, F1AB, F0BA, B2, B2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F4, F0AA, B9, F8, F10, F11, F15, B9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, F10, F11, F15, B9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F4, F0AA, B9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F1(0.5) F2(0.5) F4(0.5) F0AA(0.5) B9(0.5) F8(0.5) F10(0.5)
 F11(0.5) F15(0.5) B9A(0.5) F1AA(0.5) F5AA(0.5) F7AA(0.5) F1AB(0.5) F0BA(0.5)
 B2(0.5) B2A(0.5)
7.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), C3B(H3B), C5B(H5BA), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B),
 C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B),
 C21B(H21B), C1C(H1C), C2C(H2CA), C4C(H4C), C6C(H6C), C7C(H7C), C9C(H9C),
 C10C(H10C), C12C(H12C), C13C(H13C), C15C(H15C), C16C(H16C), C17C(H17C),
 C19C(H19C), C20C(H20C)
7.b Idealised Me refined as rotating group:
 C030(H03A,H03B,H03C), C02X(H02A,H02B,H02C)
;
_olex2_exptl_crystal_mounting_method 'mounted with 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 0.70134(8) 0.73491(5) 0.75762(4) 0.0447(3) Uani 1 1 d . . . . .
Fe02 Fe 0.37718(9) 0.77402(5) 0.25612(4) 0.0463(3) Uani 1 1 d . . . . .
S1A S 0.7790(2) 0.52683(10) 0.46882(10) 0.0699(5) Uani 1 1 d . . . . .
S1B S 0.85015(17) 0.99199(8) 0.53475(7) 0.0500(4) Uani 1 1 d . . . . .
S1C S 0.04826(16) 0.76576(11) 0.52975(8) 0.0550(4) Uani 1 1 d . . . . .
N1A N 0.8789(6) 0.7773(3) 0.8094(3) 0.0524(13) Uani 1 1 d . . . . .
N2A N 1.0682(7) 0.8085(4) 0.8784(3) 0.0742(19) Uani 1 1 d . . . . .
H2A H 1.1188 0.8272 0.9112 0.089 Uiso 1 1 calc R . . . .
N3A N 0.8434(5) 0.7024(3) 0.7057(3) 0.0472(12) Uani 1 1 d . . . . .
N4A N 0.3458(6) 0.6604(3) 0.2931(3) 0.0534(13) Uani 1 1 d . . . . .
N5A N -0.0142(8) 0.6688(4) 0.1429(4) 0.082(2) Uani 1 1 d . . . . .
H5A H -0.0850 0.6631 0.1143 0.098 Uiso 1 1 calc R . . . .
N6A N 0.1819(6) 0.7190(3) 0.2017(3) 0.0554(13) Uani 1 1 d . . . . .
N1B N 0.5891(5) 0.7715(3) 0.8160(2) 0.0486(12) Uani 1 1 d . . . . .
N2B N 0.4917(6) 0.8071(3) 0.8908(2) 0.0563(13) Uani 1 1 d . . . . .
H2B H 0.4607 0.8046 0.9227 0.068 Uiso 1 1 calc R . . . .
N3B N 0.6518(5) 0.8437(3) 0.7315(2) 0.0441(11) Uani 1 1 d . . . . .
N4B N 0.5976(5) 0.8186(3) 0.3019(2) 0.0460(11) Uani 1 1 d . . . . .
N5B N 0.6013(7) 0.7396(4) 0.1139(3) 0.0637(15) Uani 1 1 d . . . . .
H5B H 0.6119 0.7298 0.0786 0.076 Uiso 1 1 calc R . . . .
N6B N 0.5038(6) 0.7400(3) 0.1926(3) 0.0543(13) Uani 1 1 d . . . . .
N1C N 0.7223(5) 0.6298(3) 0.7906(2) 0.0488(12) Uani 1 1 d . . . . .
N2C N 0.7374(6) 0.5264(3) 0.8412(3) 0.0558(14) Uani 1 1 d . . . . .
H2C H 0.7687 0.4964 0.8678 0.067 Uiso 1 1 calc R . . . .
N3C N 0.5263(5) 0.6717(3) 0.7082(2) 0.0422(11) Uani 1 1 d . . . . .
N4C N 0.2427(5) 0.8375(3) 0.3110(2) 0.0430(10) Uani 1 1 d . . . . .
N5C N 0.2462(6) 0.9640(3) 0.1521(2) 0.0532(13) Uani 1 1 d . . . . .
H5C H 0.2364 0.9899 0.1220 0.064 Uiso 1 1 calc R . . . .
N6C N 0.3313(5) 0.8814(3) 0.2155(2) 0.0476(11) Uani 1 1 d . . . . .
C1A C 0.9230(7) 0.8109(4) 0.8621(3) 0.0594(17) Uani 1 1 d . . . . .
H1A H 0.8637 0.8336 0.8856 0.071 Uiso 1 1 calc R . . . .
C2A C 1.1176(8) 0.7710(5) 0.8330(4) 0.069(2) Uani 1 1 d . . . . .
H2AA H 1.2123 0.7614 0.8316 0.083 Uiso 1 1 calc R . . . .
C3A C 1.0014(7) 0.7502(4) 0.7899(3) 0.0558(16) Uani 1 1 d . . . . .
C4A C 0.9751(7) 0.7116(4) 0.7335(3) 0.0557(16) Uani 1 1 d . . . . .
H4A H 1.0497 0.6931 0.7164 0.067 Uiso 1 1 calc R . . . .
C5A C 0.8178(6) 0.6609(3) 0.6489(3) 0.0508(15) Uani 1 1 d . . . . .
C6A C 0.8790(7) 0.5869(3) 0.6400(3) 0.0580(18) Uani 1 1 d . . . . .
H6A H 0.9313 0.5644 0.6710 0.070 Uiso 1 1 calc R . . . .
C7A C 0.8603(8) 0.5483(4) 0.5850(4) 0.0610(19) Uani 1 1 d . . . . .
H7A H 0.8991 0.4989 0.5794 0.073 Uiso 1 1 calc R . . . .
C8A C 0.7844(7) 0.5810(3) 0.5368(3) 0.0536(16) Uani 1 1 d . . . . .
C9A C 0.7246(7) 0.6538(3) 0.5474(3) 0.0555(16) Uani 1 1 d . . . . .
H9A H 0.6728 0.6772 0.5168 0.067 Uiso 1 1 calc R . . . .
C10A C 0.7409(6) 0.6918(3) 0.6029(3) 0.0492(15) Uani 1 1 d . . . . .
H10A H 0.6981 0.7399 0.6089 0.059 Uiso 1 1 calc R . . . .
C11A C 0.6471(7) 0.5697(3) 0.4205(3) 0.0563(16) Uani 1 1 d . . . . .
C12A C 0.5055(8) 0.5772(4) 0.4295(4) 0.0649(19) Uani 1 1 d . . . . .
H12A H 0.4792 0.5617 0.4632 0.078 Uiso 1 1 calc R . . . .
C13A C 0.4050(7) 0.6079(3) 0.3882(3) 0.0553(17) Uani 1 1 d . . . . .
H13A H 0.3128 0.6142 0.3950 0.066 Uiso 1 1 calc R . . . .
C14A C 0.4415(7) 0.6294(3) 0.3361(3) 0.0570(17) Uani 1 1 d . . . . .
C15A C 0.5835(7) 0.6207(3) 0.3278(3) 0.0550(16) Uani 1 1 d . . . . .
H15A H 0.6097 0.6343 0.2937 0.066 Uiso 1 1 calc R . . . .
C16A C 0.6816(7) 0.5930(3) 0.3684(3) 0.0579(17) Uani 1 1 d . . . . .
H16A H 0.7746 0.5891 0.3620 0.069 Uiso 1 1 calc R . . . .
C17A C 0.2204(8) 0.6225(4) 0.2717(4) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.1889 0.5777 0.2877 0.079 Uiso 1 1 calc R . . . .
C18A C 0.1320(7) 0.6522(4) 0.2222(4) 0.0609(17) Uani 1 1 d . . . . .
C19A C 0.0064(8) 0.6214(4) 0.1833(4) 0.072(2) Uani 1 1 d . . . . .
H19A H -0.0506 0.5756 0.1862 0.086 Uiso 1 1 calc R . . . .
C20A C 0.0921(8) 0.7292(5) 0.1521(4) 0.0670(18) Uani 1 1 d . . . . .
H20A H 0.1011 0.7700 0.1284 0.080 Uiso 1 1 calc R . . . .
C1B C 0.5575(7) 0.7496(4) 0.8658(3) 0.0530(15) Uani 1 1 d . . . . .
H1B H 0.5787 0.7011 0.8805 0.064 Uiso 1 1 calc R . . . .
C3B C 0.4803(7) 0.8715(4) 0.8583(3) 0.0538(15) Uani 1 1 d . . . . .
H3B H 0.4396 0.9197 0.8662 0.065 Uiso 1 1 calc R . . . .
C4B C 0.5425(6) 0.8487(4) 0.8115(3) 0.0472(13) Uani 1 1 d . . . . .
C5B C 0.5757(6) 0.8847(3) 0.7619(3) 0.0456(13) Uani 1 1 d . . . . .
H5BA H 0.5442 0.9343 0.7525 0.055 Uiso 1 1 calc R . . . .
C6B C 0.6939(6) 0.8782(3) 0.6830(3) 0.0402(12) Uani 1 1 d . . . . .
C7B C 0.5937(6) 0.9011(3) 0.6383(3) 0.0479(14) Uani 1 1 d . . . . .
H7B H 0.4966 0.8944 0.6393 0.058 Uiso 1 1 calc R . . . .
C8B C 0.6387(6) 0.9344(3) 0.5915(3) 0.0489(14) Uani 1 1 d . . . . .
H8B H 0.5714 0.9500 0.5617 0.059 Uiso 1 1 calc R . . . .
C9B C 0.7828(6) 0.9439(3) 0.5897(3) 0.0439(13) Uani 1 1 d . . . . .
C10B C 0.8840(6) 0.9214(3) 0.6347(3) 0.0473(14) Uani 1 1 d . . . . .
H10B H 0.9809 0.9280 0.6334 0.057 Uiso 1 1 calc R . . . .
C11B C 0.8396(6) 0.8887(3) 0.6819(3) 0.0427(12) Uani 1 1 d . . . . .
H11B H 0.9068 0.8741 0.7122 0.051 Uiso 1 1 calc R . . . .
C12B C 0.7616(6) 0.9395(3) 0.4690(3) 0.0459(13) Uani 1 1 d . . . . .
C13B C 0.7102(6) 0.8575(3) 0.4609(3) 0.0465(13) Uani 1 1 d . . . . .
H13B H 0.7148 0.8287 0.4930 0.056 Uiso 1 1 calc R . . . .
C14B C 0.6541(6) 0.8194(3) 0.4075(3) 0.0478(14) Uani 1 1 d . . . . .
H14B H 0.6184 0.7660 0.4040 0.057 Uiso 1 1 calc R . . . .
C15B C 0.6495(6) 0.8597(3) 0.3577(3) 0.0446(13) Uani 1 1 d . . . . .
C16B C 0.6968(6) 0.9416(3) 0.3644(3) 0.0468(13) Uani 1 1 d . . . . .
H16B H 0.6917 0.9700 0.3321 0.056 Uiso 1 1 calc R . . . .
C17B C 0.7514(6) 0.9804(3) 0.4195(3) 0.0474(14) Uani 1 1 d . . . . .
H17B H 0.7817 1.0347 0.4233 0.057 Uiso 1 1 calc R . . . .
C18B C 0.6819(6) 0.8203(3) 0.2637(3) 0.0466(13) Uani 1 1 d . . . . .
H18B H 0.7727 0.8465 0.2743 0.056 Uiso 1 1 calc R . . . .
C19B C 0.6369(7) 0.7829(3) 0.2068(3) 0.0470(13) Uani 1 1 d . . . . .
C20B C 0.6972(7) 0.7824(4) 0.1576(3) 0.0570(16) Uani 1 1 d . . . . .
H20B H 0.7856 0.8065 0.1548 0.068 Uiso 1 1 calc R . . . .
C21B C 0.4865(8) 0.7155(4) 0.1363(3) 0.0633(18) Uani 1 1 d . . . . .
H21B H 0.4059 0.6856 0.1151 0.076 Uiso 1 1 calc R . . . .
C1C C 0.7988(7) 0.5995(4) 0.8337(3) 0.0575(17) Uani 1 1 d . . . . .
H1C H 0.8830 0.6240 0.8561 0.069 Uiso 1 1 calc R . . . .
C2C C 0.6183(7) 0.5094(3) 0.7995(3) 0.0518(15) Uani 1 1 d . . . . .
H2CA H 0.5568 0.4632 0.7940 0.062 Uiso 1 1 calc R . . . .
C3C C 0.6065(6) 0.5735(3) 0.7673(3) 0.0458(13) Uani 1 1 d . . . . .
C4C C 0.5048(6) 0.5984(3) 0.7212(3) 0.0453(13) Uani 1 1 d . . . . .
H4C H 0.4276 0.5643 0.7017 0.054 Uiso 1 1 calc R . . . .
C5C C 0.4177(5) 0.6966(3) 0.6637(3) 0.0387(12) Uani 1 1 d . . . . .
C6C C 0.3968(7) 0.6599(3) 0.6075(3) 0.0449(13) Uani 1 1 d . . . . .
H6C H 0.4567 0.6206 0.5980 0.054 Uiso 1 1 calc R . . . .
C7C C 0.2873(7) 0.6808(3) 0.5648(3) 0.0490(14) Uani 1 1 d . . . . .
H7C H 0.2730 0.6554 0.5274 0.059 Uiso 1 1 calc R . . . .
C8C C 0.1994(6) 0.7409(3) 0.5797(3) 0.0430(12) Uani 1 1 d . . . . .
C9C C 0.2230(6) 0.7781(3) 0.6367(3) 0.0463(13) Uani 1 1 d . . . . .
H9C H 0.1653 0.8185 0.6464 0.056 Uiso 1 1 calc R . . . .
C10C C 0.3296(6) 0.7559(3) 0.6786(3) 0.0446(13) Uani 1 1 d . . . . .
H10C H 0.3427 0.7803 0.7163 0.053 Uiso 1 1 calc R . . . .
C11C C 0.1177(6) 0.7785(3) 0.4657(3) 0.0459(13) Uani 1 1 d . . . . .
C12C C 0.2566(6) 0.8087(3) 0.4663(3) 0.0483(13) Uani 1 1 d . . . . .
H12C H 0.3222 0.8176 0.5009 0.058 Uiso 1 1 calc R . . . .
C13C C 0.2968(6) 0.8256(3) 0.4143(3) 0.0449(13) Uani 1 1 d . . . . .
H13C H 0.3907 0.8440 0.4143 0.054 Uiso 1 1 calc R . . . .
C14C C 0.2001(6) 0.8154(3) 0.3632(3) 0.0404(12) Uani 1 1 d . . . . .
C15C C 0.0612(7) 0.7845(4) 0.3625(3) 0.0587(16) Uani 1 1 d . . . . .
H15C H -0.0050 0.7768 0.3281 0.070 Uiso 1 1 calc R . . . .
C16C C 0.0223(7) 0.7649(4) 0.4145(3) 0.0601(17) Uani 1 1 d . . . . .
H16C H -0.0694 0.7426 0.4141 0.072 Uiso 1 1 calc R . . . .
C17C C 0.1766(6) 0.8937(3) 0.2855(3) 0.0439(12) Uani 1 1 d . . . . .
H17C H 0.1034 0.9182 0.3003 0.053 Uiso 1 1 calc R . . . .
C18C C 0.2191(6) 0.9173(3) 0.2337(3) 0.0446(13) Uani 1 1 d . . . . .
C19C C 0.1624(7) 0.9682(4) 0.1937(3) 0.0515(14) Uani 1 1 d . . . . .
H19C H 0.0840 0.9989 0.1949 0.062 Uiso 1 1 calc R . . . .
C20C C 0.3468(7) 0.9117(4) 0.1668(3) 0.0528(14) Uani 1 1 d . . . . .
H20C H 0.4175 0.8987 0.1456 0.063 Uiso 1 1 calc R . . . .
F1 F 0.4241(17) 0.9051(12) 0.0489(7) 0.094(4) Uani 0.5 1 d D U P A 1
F2 F 0.2912(13) 0.8817(7) -0.0348(4) 0.076(3) Uani 0.5 1 d D U P A 1
F4 F 0.2182(12) 0.8330(7) 0.0463(6) 0.077(3) Uani 0.5 1 d D U P A 1
F0AA F 0.4362(19) 0.7951(11) 0.0033(6) 0.136(5) Uani 0.5 1 d D U P A 1
B9 B 0.3229(10) 0.8411(6) 0.0155(4) 0.095(2) Uani 0.5 1 d D U P A 1
F006 F 0.1142(4) 1.0367(2) 0.75101(19) 0.0618(11) Uani 1 1 d D . . . .
F007 F 0.1551(5) 0.9524(2) 0.82040(19) 0.0734(13) Uani 1 1 d D . . . .
F008 F 0.3417(4) 1.0153(2) 0.7910(2) 0.0755(13) Uani 1 1 d . . . . .
F009 F 0.2086(5) 0.9167(3) 0.7329(2) 0.0813(12) Uani 1 1 d . . . . .
B02Q B 0.2067(8) 0.9802(4) 0.7745(3) 0.0475(15) Uani 1 1 d . . . . .
F8 F 0.2568(14) 0.8021(8) 0.0562(6) 0.097(4) Uani 0.5 1 d D U P B 2
F10 F 0.2198(18) 0.8798(9) -0.0189(7) 0.144(6) Uani 0.5 1 d D U P B 2
F11 F 0.4456(18) 0.8836(12) 0.0445(9) 0.112(6) Uani 0.5 1 d D U P B 2
F15 F 0.3448(13) 0.7702(6) -0.0174(6) 0.099(4) Uani 0.5 1 d D U P B 2
B9A B 0.3229(10) 0.8411(6) 0.0155(4) 0.095(2) Uani 0.5 1 d . U P B 2
F1AA F 0.270(2) 0.4855(12) 0.7852(13) 0.168(11) Uani 0.5 1 d D U P C 1
F2AA F 0.2638(8) 0.6268(4) 0.7782(4) 0.166(3) Uani 1 1 d D U . . .
F5AA F 0.1920(15) 0.5540(10) 0.7136(7) 0.158(5) Uani 0.5 1 d D U P D 2
F7AA F 0.0523(9) 0.5381(6) 0.7654(7) 0.121(5) Uani 0.5 1 d D U P D 2
F1AB F 0.281(2) 0.4878(11) 0.7688(10) 0.106(5) Uani 0.5 1 d D U P D 2
F0BA F 0.1410(16) 0.5629(6) 0.8300(7) 0.143(6) Uani 0.5 1 d D U P C 1
B2 B 0.1955(13) 0.5518(7) 0.7772(7) 0.153(8) Uani 0.5 1 d D U P C 1
B2A B 0.2003(16) 0.5468(10) 0.7735(10) 0.125(6) Uani 0.5 1 d D U P D 2
F3AA F 0.8189(9) 0.6220(4) 1.0292(4) 0.173(4) Uani 1 1 d . U . E 1
F4AA F 0.8542(11) 0.7487(5) 1.0456(4) 0.154(3) Uani 1 1 d . U . E 1
F6AA F 0.8383(9) 0.6993(7) 0.9540(3) 0.182(4) Uani 1 1 d . U . E 1
F8AA F 0.6488(9) 0.7057(7) 0.9958(3) 0.170(4) Uani 1 1 d . U . E 1
B0AA B 0.7933(13) 0.6919(9) 1.0026(5) 0.091(3) Uani 1 1 d . . . E 1
N01B N 0.1984(7) 0.5753(3) 0.0665(3) 0.0685(16) Uani 1 1 d . . . . .
C030 C 0.1397(17) 0.6093(11) -0.0413(6) 0.168(7) Uani 1 1 d . U . . .
H03A H 0.0535 0.5789 -0.0607 0.253 Uiso 1 1 calc GR . . . .
H03B H 0.2173 0.5953 -0.0604 0.253 Uiso 1 1 calc GR . . . .
H03C H 0.1269 0.6658 -0.0421 0.253 Uiso 1 1 calc GR . . . .
C02V C 0.1728(11) 0.5907(6) 0.0194(4) 0.085(2) Uani 1 1 d . U . . .
N02E N 1.1926(9) 1.0512(5) 1.0502(3) 0.088(2) Uani 1 1 d . U . . .
C02M C 1.1870(10) 1.0571(5) 1.0031(4) 0.073(2) Uani 1 1 d . U . . .
C02X C 1.1916(17) 1.0643(6) 0.9425(4) 0.123(4) Uani 1 1 d . U . . .
H02A H 1.1797 1.0117 0.9215 0.184 Uiso 1 1 calc GR . . . .
H02B H 1.2822 1.0899 0.9394 0.184 Uiso 1 1 calc GR . . . .
H02C H 1.1160 1.0961 0.9266 0.184 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 0.0033 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'
S S 0.1246 0.1234 '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 81.2(2) . .
N1A Fe01 N1B 90.6(2) . .
N1A Fe01 N3B 94.0(2) . .
N1A Fe01 N1C 89.2(2) . .
N1A Fe01 N3C 169.97(19) . .
N1B Fe01 N3A 171.8(2) . .
N1B Fe01 N3B 80.12(19) . .
N1B Fe01 N1C 90.6(2) . .
N1B Fe01 N3C 91.4(2) . .
N3B Fe01 N3A 100.98(18) . .
N3B Fe01 N3C 96.01(19) . .
N1C Fe01 N3A 88.7(2) . .
N1C Fe01 N3B 170.2(2) . .
N1C Fe01 N3C 81.0(2) . .
N3C Fe01 N3A 96.6(2) . .
N4A Fe02 N4B 102.0(2) . .
N4A Fe02 N4C 92.33(18) . .
N6A Fe02 N4A 77.2(2) . .
N6A Fe02 N4B 170.3(2) . .
N6A Fe02 N4C 88.2(2) . .
N6B Fe02 N4A 101.89(19) . .
N6B Fe02 N6A 92.5(2) . .
N6B Fe02 N4B 78.1(2) . .
N6B Fe02 N4C 165.57(18) . .
N4C Fe02 N4B 101.53(18) . .
N6C Fe02 N4A 160.7(2) . .
N6C Fe02 N6A 86.9(2) . .
N6C Fe02 N4B 95.54(18) . .
N6C Fe02 N6B 89.3(2) . .
N6C Fe02 N4C 76.30(18) . .
C8A S1A C11A 105.5(3) . .
C12B S1B C9B 105.3(3) . .
C11C S1C C8C 103.7(3) . .
C1A N1A Fe01 139.9(5) . .
C1A N1A C3A 106.2(6) . .
C3A N1A Fe01 112.3(5) . .
C1A N2A H2A 126.2 . .
C2A N2A H2A 126.2 . .
C2A N2A C1A 107.5(7) . .
C4A N3A Fe01 112.0(5) . .
C4A N3A C5A 117.5(5) . .
C5A N3A Fe01 129.7(4) . .
C14A N4A Fe02 126.4(4) . .
C17A N4A Fe02 112.7(5) . .
C17A N4A C14A 120.9(5) . .
C19A N5A H5A 124.7 . .
C19A N5A C20A 110.6(7) . .
C20A N5A H5A 124.7 . .
C18A N6A Fe02 112.4(5) . .
C20A N6A Fe02 140.0(5) . .
C20A N6A C18A 107.5(6) . .
C1B N1B Fe01 139.0(4) . .
C1B N1B C4B 105.8(5) . .
C4B N1B Fe01 114.4(3) . .
C1B N2B H2B 125.0 . .
C1B N2B C3B 110.0(5) . .
C3B N2B H2B 125.0 . .
C5B N3B Fe01 115.7(4) . .
C5B N3B C6B 118.2(5) . .
C6B N3B Fe01 126.1(4) . .
C15B N4B Fe02 132.1(3) . .
C18B N4B Fe02 108.6(4) . .
C18B N4B C15B 117.4(5) . .
C20B N5B H5B 126.2 . .
C21B N5B H5B 126.2 . .
C21B N5B C20B 107.6(6) . .
C19B N6B Fe02 109.4(4) . .
C21B N6B Fe02 139.3(5) . .
C21B N6B C19B 105.8(5) . .
C1C N1C Fe01 139.2(5) . .
C1C N1C C3C 107.3(5) . .
C3C N1C Fe01 112.4(4) . .
C1C N2C H2C 125.9 . .
C2C N2C H2C 125.9 . .
C2C N2C C1C 108.2(5) . .
C4C N3C Fe01 114.6(4) . .
C4C N3C C5C 114.9(5) . .
C5C N3C Fe01 130.3(3) . .
C14C N4C Fe02 129.3(3) . .
C17C N4C Fe02 111.9(4) . .
C17C N4C C14C 117.5(5) . .
C19C N5C H5C 126.1 . .
C20C N5C H5C 126.1 . .
C20C N5C C19C 107.7(5) . .
C18C N6C Fe02 111.6(3) . .
C20C N6C Fe02 138.1(4) . .
C20C N6C C18C 106.4(5) . .
N1A C1A N2A 111.1(7) . .
N1A C1A H1A 124.4 . .
N2A C1A H1A 124.4 . .
N2A C2A H2AA 126.5 . .
N2A C2A C3A 107.0(7) . .
C3A C2A H2AA 126.5 . .
C2A C3A N1A 108.2(7) . .
C2A C3A C4A 137.2(7) . .
C4A C3A N1A 114.7(6) . .
N3A C4A C3A 118.1(6) . .
N3A C4A H4A 120.9 . .
C3A C4A H4A 120.9 . .
C6A C5A N3A 118.9(6) . .
C10A C5A N3A 122.1(5) . .
C10A C5A C6A 119.0(7) . .
C5A C6A H6A 120.4 . .
C7A C6A C5A 119.2(7) . .
C7A C6A H6A 120.4 . .
C6A C7A H7A 118.9 . .
C6A C7A C8A 122.1(6) . .
C8A C7A H7A 118.9 . .
C7A C8A S1A 116.5(5) . .
C9A C8A S1A 126.6(6) . .
C9A C8A C7A 116.9(7) . .
C8A C9A H9A 119.5 . .
C10A C9A C8A 120.9(7) . .
C10A C9A H9A 119.5 . .
C5A C10A C9A 121.8(6) . .
C5A C10A H10A 119.1 . .
C9A C10A H10A 119.1 . .
C12A C11A S1A 123.4(6) . .
C12A C11A C16A 117.8(7) . .
C16A C11A S1A 118.7(5) . .
C11A C12A H12A 119.8 . .
C13A C12A C11A 120.3(6) . .
C13A C12A H12A 119.8 . .
C12A C13A H13A 119.7 . .
C12A C13A C14A 120.7(6) . .
C14A C13A H13A 119.7 . .
N4A C14A C13A 123.4(6) . .
N4A C14A C15A 118.6(6) . .
C13A C14A C15A 118.0(7) . .
C14A C15A H15A 119.4 . .
C16A C15A C14A 121.3(7) . .
C16A C15A H15A 119.4 . .
C11A C16A H16A 119.1 . .
C15A C16A C11A 121.8(6) . .
C15A C16A H16A 119.1 . .
N4A C17A H17A 120.7 . .
N4A C17A C18A 118.5(6) . .
C18A C17A H17A 120.7 . .
N6A C18A C17A 118.0(6) . .
N6A C18A C19A 107.3(7) . .
C19A C18A C17A 134.1(6) . .
N5A C19A C18A 107.0(6) . .
N5A C19A H19A 126.5 . .
C18A C19A H19A 126.5 . .
N5A C20A H20A 126.2 . .
N6A C20A N5A 107.6(7) . .
N6A C20A H20A 126.2 . .
N1B C1B H1B 124.9 . .
N2B C1B N1B 110.2(5) . .
N2B C1B H1B 124.9 . .
N2B C3B H3B 127.6 . .
N2B C3B C4B 104.8(6) . .
C4B C3B H3B 127.6 . .
N1B C4B C5B 113.9(5) . .
C3B C4B N1B 109.2(5) . .
C3B C4B C5B 136.8(6) . .
N3B C5B C4B 115.7(5) . .
N3B C5B H5BA 122.1 . .
C4B C5B H5BA 122.1 . .
C7B C6B N3B 121.6(5) . .
C7B C6B C11B 120.3(5) . .
C11B C6B N3B 118.1(5) . .
C6B C7B H7B 120.0 . .
C6B C7B C8B 120.0(5) . .
C8B C7B H7B 120.0 . .
C7B C8B H8B 119.9 . .
C9B C8B C7B 120.1(6) . .
C9B C8B H8B 119.9 . .
C8B C9B S1B 123.1(5) . .
C8B C9B C10B 120.1(5) . .
C10B C9B S1B 116.6(4) . .
C9B C10B H10B 120.0 . .
C9B C10B C11B 120.1(5) . .
C11B C10B H10B 120.0 . .
C6B C11B C10B 119.4(5) . .
C6B C11B H11B 120.3 . .
C10B C11B H11B 120.3 . .
C13B C12B S1B 125.7(5) . .
C17B C12B S1B 117.1(4) . .
C17B C12B C13B 116.9(6) . .
C12B C13B H13B 119.0 . .
C14B C13B C12B 122.0(5) . .
C14B C13B H13B 119.0 . .
C13B C14B H14B 119.5 . .
C13B C14B C15B 120.9(5) . .
C15B C14B H14B 119.5 . .
C14B C15B N4B 120.7(5) . .
C14B C15B C16B 118.4(6) . .
C16B C15B N4B 120.9(5) . .
C15B C16B H16B 120.0 . .
C17B C16B C15B 120.1(5) . .
C17B C16B H16B 120.0 . .
C12B C17B H17B 119.2 . .
C16B C17B C12B 121.6(5) . .
C16B C17B H17B 119.2 . .
N4B C18B H18B 119.5 . .
N4B C18B C19B 121.0(5) . .
C19B C18B H18B 119.5 . .
N6B C19B C18B 118.8(5) . .
C20B C19B N6B 108.6(6) . .
C20B C19B C18B 132.5(6) . .
N5B C20B C19B 106.6(6) . .
N5B C20B H20B 126.7 . .
C19B C20B H20B 126.7 . .
N5B C21B H21B 124.3 . .
N6B C21B N5B 111.4(7) . .
N6B C21B H21B 124.3 . .
N1C C1C N2C 110.1(6) . .
N1C C1C H1C 125.0 . .
N2C C1C H1C 125.0 . .
N2C C2C H2CA 126.6 . .
N2C C2C C3C 106.7(5) . .
C3C C2C H2CA 126.6 . .
N1C C3C C4C 115.5(4) . .
C2C C3C N1C 107.6(6) . .
C2C C3C C4C 136.7(6) . .
N3C C4C C3C 116.2(5) . .
N3C C4C H4C 121.9 . .
C3C C4C H4C 121.9 . .
C6C C5C N3C 120.8(5) . .
C6C C5C C10C 120.2(6) . .
C10C C5C N3C 118.9(5) . .
C5C C6C H6C 119.4 . .
C5C C6C C7C 121.2(5) . .
C7C C6C H6C 119.4 . .
C6C C7C H7C 120.7 . .
C6C C7C C8C 118.6(6) . .
C8C C7C H7C 120.7 . .
C7C C8C S1C 121.6(5) . .
C7C C8C C9C 119.5(6) . .
C9C C8C S1C 118.7(4) . .
C8C C9C H9C 119.3 . .
C10C C9C C8C 121.4(6) . .
C10C C9C H9C 119.3 . .
C5C C10C H10C 120.4 . .
C9C C10C C5C 119.1(6) . .
C9C C10C H10C 120.4 . .
C12C C11C S1C 123.2(5) . .
C16C C11C S1C 116.5(4) . .
C16C C11C C12C 119.9(5) . .
C11C C12C H12C 120.4 . .
C11C C12C C13C 119.3(6) . .
C13C C12C H12C 120.4 . .
C12C C13C H13C 119.5 . .
C14C C13C C12C 121.1(5) . .
C14C C13C H13C 119.5 . .
C13C C14C N4C 119.7(5) . .
C13C C14C C15C 119.7(5) . .
C15C C14C N4C 120.6(5) . .
C14C C15C H15C 120.4 . .
C14C C15C C16C 119.2(6) . .
C16C C15C H15C 120.4 . .
C11C C16C C15C 120.8(5) . .
C11C C16C H16C 119.6 . .
C15C C16C H16C 119.6 . .
N4C C17C H17C 120.9 . .
N4C C17C C18C 118.3(5) . .
C18C C17C H17C 120.9 . .
N6C C18C C17C 118.0(5) . .
N6C C18C C19C 109.3(5) . .
C19C C18C C17C 132.5(6) . .
N5C C19C C18C 105.6(6) . .
N5C C19C H19C 127.2 . .
C18C C19C H19C 127.2 . .
N5C C20C H20C 124.5 . .
N6C C20C N5C 110.9(5) . .
N6C C20C H20C 124.5 . .
F2 B9 F1 95.6(11) . .
F4 B9 F1 105.2(10) . .
F4 B9 F2 116.7(9) . .
F4 B9 F0AA 135.6(11) . .
F0AA B9 F1 91.4(13) . .
F0AA B9 F2 101.8(9) . .
F007 B02Q F006 108.2(5) . .
F007 B02Q F009 109.4(5) . .
F008 B02Q F006 109.7(5) . .
F008 B02Q F007 111.8(6) . .
F008 B02Q F009 108.5(6) . .
F009 B02Q F006 109.3(6) . .
F10 B9A F8 108.4(11) . .
F10 B9A F15 106.6(10) . .
F11 B9A F8 108.6(12) . .
F11 B9A F10 119.9(13) . .
F11 B9A F15 114.8(12) . .
F15 B9A F8 95.7(9) . .
F1AA B2 F2AA 121.5(14) . .
F1AA B2 F0BA 101.6(14) . .
F2AA B2 F0BA 99.7(9) . .
F5AA B2A F2AA 81.9(12) . .
F7AA B2A F2AA 116.8(12) . .
F7AA B2A F5AA 90.0(14) . .
F1AB B2A F2AA 118.2(15) . .
F1AB B2A F5AA 88.9(16) . .
F1AB B2A F7AA 124.2(17) . .
F3AA B0AA F8AA 110.1(10) . .
F4AA B0AA F3AA 101.2(9) . .
F4AA B0AA F8AA 103.1(10) . .
F6AA B0AA F3AA 118.5(11) . .
F6AA B0AA F4AA 113.1(12) . .
F6AA B0AA F8AA 109.7(9) . .
H03A C030 H03B 109.5 . .
H03A C030 H03C 109.5 . .
H03B C030 H03C 109.5 . .
C02V C030 H03A 109.5 . .
C02V C030 H03B 109.5 . .
C02V C030 H03C 109.5 . .
N01B C02V C030 179.3(13) . .
N02E C02M C02X 175.6(12) . .
C02M C02X H02A 109.5 . .
C02M C02X H02B 109.5 . .
C02M C02X H02C 109.5 . .
H02A C02X H02B 109.5 . .
H02A C02X H02C 109.5 . .
H02B C02X H02C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 N1A 1.959(6) .
Fe01 N3A 2.044(5) .
Fe01 N1B 1.963(5) .
Fe01 N3B 2.025(4) .
Fe01 N1C 1.993(4) .
Fe01 N3C 2.038(5) .
Fe02 N4A 2.192(5) .
Fe02 N6A 2.170(6) .
Fe02 N4B 2.239(5) .
Fe02 N6B 2.141(5) .
Fe02 N4C 2.219(5) .
Fe02 N6C 2.140(5) .
S1A C8A 1.760(8) .
S1A C11A 1.767(8) .
S1B C9B 1.784(5) .
S1B C12B 1.760(7) .
S1C C8C 1.784(6) .
S1C C11C 1.782(6) .
N1A C1A 1.304(9) .
N1A C3A 1.409(9) .
N2A H2A 0.8600 .
N2A C1A 1.371(9) .
N2A C2A 1.358(11) .
N3A C4A 1.302(9) .
N3A C5A 1.425(9) .
N4A C14A 1.394(9) .
N4A C17A 1.316(9) .
N5A H5A 0.8600 .
N5A C19A 1.289(11) .
N5A C20A 1.368(10) .
N6A C18A 1.355(8) .
N6A C20A 1.353(9) .
N1B C1B 1.342(8) .
N1B C4B 1.394(8) .
N2B H2B 0.8600 .
N2B C1B 1.326(8) .
N2B C3B 1.377(8) .
N3B C5B 1.287(7) .
N3B C6B 1.440(6) .
N4B C15B 1.420(8) .
N4B C18B 1.312(7) .
N5B H5B 0.8600 .
N5B C20B 1.368(9) .
N5B C21B 1.357(9) .
N6B C19B 1.394(8) .
N6B C21B 1.333(9) .
N1C C1C 1.300(8) .
N1C C3C 1.410(8) .
N2C H2C 0.8600 .
N2C C1C 1.368(8) .
N2C C2C 1.362(9) .
N3C C4C 1.307(6) .
N3C C5C 1.443(7) .
N4C C14C 1.439(7) .
N4C C17C 1.294(7) .
N5C H5C 0.8600 .
N5C C19C 1.372(8) .
N5C C20C 1.351(8) .
N6C C18C 1.366(7) .
N6C C20C 1.329(8) .
C1A H1A 0.9300 .
C2A H2AA 0.9300 .
C2A C3A 1.370(10) .
C3A C4A 1.399(10) .
C4A H4A 0.9300 .
C5A C6A 1.409(8) .
C5A C10A 1.358(9) .
C6A H6A 0.9300 .
C6A C7A 1.375(10) .
C7A H7A 0.9300 .
C7A C8A 1.407(10) .
C8A C9A 1.391(8) .
C9A H9A 0.9300 .
C9A C10A 1.381(9) .
C10A H10A 0.9300 .
C11A C12A 1.412(10) .
C11A C16A 1.413(10) .
C12A H12A 0.9300 .
C12A C13A 1.393(10) .
C13A H13A 0.9300 .
C13A C14A 1.409(9) .
C14A C15A 1.413(9) .
C15A H15A 0.9300 .
C15A C16A 1.346(10) .
C16A H16A 0.9300 .
C17A H17A 0.9300 .
C17A C18A 1.455(11) .
C18A C19A 1.414(10) .
C19A H19A 0.9300 .
C20A H20A 0.9300 .
C1B H1B 0.9300 .
C3B H3B 0.9300 .
C3B C4B 1.377(9) .
C4B C5B 1.440(8) .
C5B H5BA 0.9300 .
C6B C7B 1.386(8) .
C6B C11B 1.394(8) .
C7B H7B 0.9300 .
C7B C8B 1.405(8) .
C8B H8B 0.9300 .
C8B C9B 1.382(8) .
C9B C10B 1.393(9) .
C10B H10B 0.9300 .
C10B C11B 1.408(7) .
C11B H11B 0.9300 .
C12B C13B 1.417(8) .
C12B C17B 1.400(8) .
C13B H13B 0.9300 .
C13B C14B 1.364(9) .
C14B H14B 0.9300 .
C14B C15B 1.403(8) .
C15B C16B 1.405(8) .
C16B H16B 0.9300 .
C16B C17B 1.397(9) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
C18B C19B 1.412(9) .
C19B C20B 1.386(8) .
C20B H20B 0.9300 .
C21B H21B 0.9300 .
C1C H1C 0.9300 .
C2C H2CA 0.9300 .
C2C C3C 1.369(8) .
C3C C4C 1.430(9) .
C4C H4C 0.9300 .
C5C C6C 1.387(8) .
C5C C10C 1.391(8) .
C6C H6C 0.9300 .
C6C C7C 1.397(9) .
C7C H7C 0.9300 .
C7C C8C 1.399(8) .
C8C C9C 1.404(8) .
C9C H9C 0.9300 .
C9C C10C 1.376(8) .
C10C H10C 0.9300 .
C11C C12C 1.389(8) .
C11C C16C 1.370(9) .
C12C H12C 0.9300 .
C12C C13C 1.398(8) .
C13C H13C 0.9300 .
C13C C14C 1.371(8) .
C14C C15C 1.391(8) .
C15C H15C 0.9300 .
C15C C16C 1.406(9) .
C16C H16C 0.9300 .
C17C H17C 0.9300 .
C17C C18C 1.437(8) .
C18C C19C 1.386(8) .
C19C H19C 0.9300 .
C20C H20C 0.9300 .
F1 B9 1.470(13) .
F2 B9 1.416(10) .
F4 B9 1.344(11) .
F0AA B9 1.412(11) .
F006 B02Q 1.408(8) .
F007 B02Q 1.375(7) .
F008 B02Q 1.360(8) .
F009 B02Q 1.383(8) .
F8 B9A 1.426(11) .
F10 B9A 1.385(11) .
F11 B9A 1.369(13) .
F15 B9A 1.403(11) .
F1AA B2 1.359(11) .
F2AA B2 1.378(10) .
F2AA B2A 1.426(16) .
F5AA B2A 1.420(19) .
F7AA B2A 1.386(15) .
F1AB B2A 1.291(16) .
F0BA B2 1.435(12) .
F3AA B0AA 1.389(13) .
F4AA B0AA 1.351(16) .
F6AA B0AA 1.310(12) .
F8AA B0AA 1.390(13) .
N01B C02V 1.151(10) .
C030 H03A 0.9600 .
C030 H03B 0.9600 .
C030 H03C 0.9600 .
C030 C02V 1.476(14) .
N02E C02M 1.118(10) .
C02M C02X 1.455(11) .
C02X H02A 0.9600 .
C02X H02B 0.9600 .
C02X H02C 0.9600 .
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 F2 0.86 2.01 2.816(15) 156.0 1_656
N2A H2A F10 0.86 1.87 2.726(16) 173.2 1_656
N5A H5A F3AA 0.86 2.09 2.883(12) 152.8 1_454
N5A H5A F4AA 0.86 2.28 2.889(11) 128.1 1_454
N2B H2B F0AA 0.86 1.98 2.824(14) 166.7 1_556
N2B H2B F15 0.86 2.05 2.878(11) 161.8 1_556
N2C H2C N01B 0.86 2.04 2.887(8) 168.4 2_666
