#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112089.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_7112089
loop_
_publ_author_name
'O. A. Varzatskii'
'V. V. Novikov'
'S. V. Shulga'
'A. S. Belov'
'A. V. Vologzhanina'
'V. V. Negrutska'
'I. Y. Dubey'
'Yu. N. Bubnov'
'Ya. Z. Voloshin'
_publ_section_title
;
 Copper-promoted reductive homocoupling of quasi-aromatic iron(II)
 clathrochelates: boosting the inhibitory activity in a transcription
 assay
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              3166
_journal_paper_doi               10.1039/c3cc47018k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C70 H60 B4 F4 Fe2 N14 O12, 5(C6 H6)'
_chemical_formula_sum            'C100 H90 B4 F4 Fe2 N14 O12'
_chemical_formula_weight         1910.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.911(13)
_cell_angle_beta                 96.646(13)
_cell_angle_gamma                105.862(9)
_cell_formula_units_Z            2
_cell_length_a                   12.040(7)
_cell_length_b                   19.399(12)
_cell_length_c                   23.44(2)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.79
_cell_volume                     4890(6)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_sigmaI/netI    0.4383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         17181
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2956
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2886
_reflns_number_gt                4953
_reflns_number_total             17181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3cc47018k2.cif
_cod_data_source_block           sh233
_cod_original_cell_volume        4891(6)
_cod_database_code               7112089
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37470(15) 0.84942(10) 0.72424(7) 0.0259(3) Uani 1 1 d U . .
Fe2 Fe 0.37298(15) 0.56074(10) 0.83271(7) 0.0259(3) Uani 1 1 d U . .
F1 F 0.6902(5) 0.9007(3) 0.8584(3) 0.0307(17) Uani 1 1 d U . .
F2 F 0.0542(6) 0.7976(4) 0.5923(3) 0.0361(18) Uani 1 1 d U . .
F3 F 0.5461(5) 0.4014(3) 0.7452(3) 0.0312(17) Uani 1 1 d U . .
F4 F 0.2022(6) 0.7211(4) 0.9193(3) 0.0330(17) Uani 1 1 d U . .
O1 O 0.5445(7) 0.9485(4) 0.8358(3) 0.030(2) Uani 1 1 d U . .
O2 O 0.1333(7) 0.8454(4) 0.6956(4) 0.034(2) Uani 1 1 d U . .
O3 O 0.6236(7) 0.8752(4) 0.7551(3) 0.030(2) Uani 1 1 d U . .
O4 O 0.2517(7) 0.8681(5) 0.6211(3) 0.035(2) Uani 1 1 d . . .
O5 O 0.5048(7) 0.8121(4) 0.8141(3) 0.031(2) Uani 1 1 d U . .
O6 O 0.1775(7) 0.7408(4) 0.6247(3) 0.033(2) Uani 1 1 d U . .
O7 O 0.3282(7) 0.7036(4) 0.8547(3) 0.030(2) Uani 1 1 d U . .
O8 O 0.4603(7) 0.4859(4) 0.7280(4) 0.030(2) Uani 1 1 d U . .
O9 O 0.1617(7) 0.5968(4) 0.8512(3) 0.033(2) Uani 1 1 d U . .
O10 O 0.3871(7) 0.4096(4) 0.7904(3) 0.028(2) Uani 1 1 d U . .
O11 O 0.3270(7) 0.6566(4) 0.9404(3) 0.032(2) Uani 1 1 d . . .
O12 O 0.5800(7) 0.5118(4) 0.8286(3) 0.032(2) Uani 1 1 d U . .
N1 N 0.4340(8) 0.9315(5) 0.8029(4) 0.026(2) Uani 1 1 d U . .
N2 N 0.2411(8) 0.8724(5) 0.7397(4) 0.024(2) Uani 1 1 d U A .
N3 N 0.5253(8) 0.8666(5) 0.7113(4) 0.026(2) Uani 1 1 d U . .
N4 N 0.3638(8) 0.8791(5) 0.6552(4) 0.023(2) Uani 1 1 d U . .
N5 N 0.4046(8) 0.7882(5) 0.7661(4) 0.024(2) Uani 1 1 d U . .
N6 N 0.2704(8) 0.7481(5) 0.6705(4) 0.030(3) Uani 1 1 d U . .
N7 N 0.3768(8) 0.6511(5) 0.8205(4) 0.030(3) Uani 1 1 d U . .
N8 N 0.4115(7) 0.5429(5) 0.7531(4) 0.020(2) Uani 1 1 d U . .
N9 N 0.2125(8) 0.5416(5) 0.8299(4) 0.029(2) Uani 1 1 d U . .
N10 N 0.3173(8) 0.4523(5) 0.8096(4) 0.020(2) Uani 1 1 d U . .
N11 N 0.3983(8) 0.6160(5) 0.9195(4) 0.025(2) Uani 1 1 d U . .
N12 N 0.5236(8) 0.5568(5) 0.8623(4) 0.027(2) Uani 1 1 d U . .
N13 N 0.1843(8) 0.6134(5) 0.6600(4) 0.023(2) Uani 1 1 d DU . .
N14 N 0.4645(8) 0.5999(5) 0.6766(4) 0.027(2) Uani 1 1 d U . .
B1 B 0.5906(13) 0.8881(8) 0.8187(7) 0.032(4) Uani 1 1 d U . .
B2 B 0.1589(13) 0.8121(8) 0.6319(7) 0.030(4) Uani 1 1 d U . .
B3 B 0.4855(13) 0.4493(8) 0.7686(7) 0.037(4) Uani 1 1 d . . .
B4 B 0.2592(12) 0.6733(9) 0.8925(7) 0.040(4) Uani 1 1 d . . .
C1 C 0.3594(10) 0.9559(6) 0.8309(5) 0.026(3) Uani 1 1 d U A .
C2 C 0.2383(10) 0.9233(7) 0.7913(5) 0.032(3) Uani 1 1 d . . .
C3 C 0.5595(10) 0.8924(6) 0.6675(5) 0.028(3) Uani 1 1 d U . .
C4 C 0.4499(10) 0.8884(6) 0.6278(5) 0.023(3) Uani 1 1 d U . .
C5 C 0.3569(10) 0.7142(7) 0.7453(5) 0.026(3) Uani 1 1 d U . .
C6 C 0.2652(10) 0.6927(7) 0.6892(5) 0.027(3) Uani 1 1 d U . .
C7 C 0.3888(10) 0.6588(6) 0.7673(5) 0.025(3) Uani 1 1 d U . .
C8 C 0.4239(10) 0.5950(6) 0.7296(5) 0.023(3) Uani 1 1 d U . .
C9 C 0.1397(10) 0.4707(7) 0.8154(5) 0.030(3) Uani 1 1 d U . .
C10 C 0.2050(10) 0.4175(6) 0.8002(5) 0.025(3) Uani 1 1 d U . .
C11 C 0.4943(10) 0.6262(6) 0.9551(5) 0.022(3) Uani 1 1 d U . .
C12 C 0.5716(10) 0.5892(6) 0.9237(5) 0.024(3) Uani 1 1 d U . .
C13 C 0.3882(7) 1.0071(4) 0.8964(3) 0.029(3) Uani 1 1 d GU . .
C14 C 0.3291(7) 0.9832(4) 0.9380(4) 0.044(4) Uani 1 1 d GU A .
H14A H 0.2678 0.9351 0.9243 0.053 Uiso 1 1 calc R . .
C15 C 0.3595(7) 1.0297(5) 0.9996(3) 0.057(4) Uani 1 1 d GU A .
H15A H 0.3191 1.0133 1.0281 0.069 Uiso 1 1 calc R . .
C16 C 0.4491(8) 1.1001(5) 1.0197(3) 0.049(4) Uani 1 1 d GU A .
H16A H 0.4699 1.1319 1.0618 0.058 Uiso 1 1 calc R . .
C17 C 0.5082(7) 1.1240(4) 0.9781(4) 0.047(4) Uani 1 1 d GU A .
H17A H 0.5694 1.1721 0.9918 0.057 Uiso 1 1 calc R . .
C18 C 0.4778(7) 1.0775(4) 0.9164(3) 0.043(4) Uani 1 1 d GU A .
H18A H 0.5182 1.0939 0.8880 0.052 Uiso 1 1 calc R . .
C25 C 0.6781(5) 0.9199(4) 0.6580(3) 0.024(3) Uani 1 1 d GU . .
C26 C 0.7591(7) 0.8827(4) 0.6657(3) 0.026(3) Uani 1 1 d GU . .
H26A H 0.7391 0.8413 0.6803 0.031 Uiso 1 1 calc R . .
C27 C 0.8695(6) 0.9061(4) 0.6521(4) 0.040(3) Uani 1 1 d GU . .
H27A H 0.9249 0.8806 0.6574 0.048 Uiso 1 1 calc R . .
C28 C 0.8989(5) 0.9666(5) 0.6308(4) 0.046(4) Uani 1 1 d GU . .
H28A H 0.9743 0.9826 0.6214 0.055 Uiso 1 1 calc R . .
C29 C 0.8178(7) 1.0039(4) 0.6231(3) 0.039(3) Uani 1 1 d GU . .
H29A H 0.8378 1.0453 0.6085 0.047 Uiso 1 1 calc R . .
C30 C 0.7074(6) 0.9805(4) 0.6367(3) 0.027(3) Uani 1 1 d GU . .
H30A H 0.6520 1.0060 0.6314 0.032 Uiso 1 1 calc R . .
C31 C 0.4435(7) 0.8915(4) 0.5645(2) 0.025(3) Uani 1 1 d GU . .
C32 C 0.5057(6) 0.8545(4) 0.5263(3) 0.033(3) Uani 1 1 d G . .
H32A H 0.5525 0.8285 0.5407 0.040 Uiso 1 1 calc R . .
C33 C 0.4996(6) 0.8557(4) 0.4671(3) 0.038(3) Uani 1 1 d GU . .
H33A H 0.5421 0.8304 0.4410 0.046 Uiso 1 1 calc R . .
C34 C 0.4312(7) 0.8938(5) 0.4460(2) 0.037(3) Uani 1 1 d GU . .
H34A H 0.4270 0.8945 0.4055 0.044 Uiso 1 1 calc R . .
C35 C 0.3690(6) 0.9308(4) 0.4842(3) 0.039(4) Uani 1 1 d G . .
H35A H 0.3222 0.9568 0.4698 0.047 Uiso 1 1 calc R . .
C36 C 0.3751(6) 0.9297(4) 0.5434(3) 0.034(3) Uani 1 1 d GU . .
H36A H 0.3326 0.9549 0.5695 0.040 Uiso 1 1 calc R . .
C37 C 0.1384(12) 0.5875(7) 0.5955(5) 0.044(4) Uani 1 1 d DU . .
H37A H 0.2000 0.6124 0.5770 0.053 Uiso 1 1 d R . .
H37B H 0.0647 0.5988 0.5854 0.053 Uiso 1 1 d R . .
C38 C 0.1092(12) 0.4989(7) 0.5690(6) 0.049(4) Uani 1 1 d U . .
H38A H 0.1857 0.4910 0.5795 0.059 Uiso 1 1 d R . .
H38B H 0.0789 0.4732 0.5240 0.059 Uiso 1 1 d R . .
C39 C 0.0278(13) 0.4625(8) 0.6019(6) 0.057(4) Uani 1 1 d U . .
H39A H 0.0109 0.4063 0.5858 0.068 Uiso 1 1 calc R . .
H39B H -0.0478 0.4729 0.5957 0.068 Uiso 1 1 calc R . .
C40 C 0.0886(13) 0.4967(8) 0.6729(6) 0.054(4) Uani 1 1 d U . .
H40A H 0.0354 0.4731 0.6958 0.064 Uiso 1 1 calc R . .
H40B H 0.1632 0.4850 0.6791 0.064 Uiso 1 1 calc R . .
C41 C 0.1144(10) 0.5825(6) 0.6964(5) 0.035(3) Uani 1 1 d DU . .
H41A H 0.0395 0.5944 0.6937 0.042 Uiso 1 1 calc R . .
H41B H 0.1573 0.6051 0.7400 0.042 Uiso 1 1 calc R . .
C42 C 0.0137(5) 0.4470(4) 0.8207(3) 0.024(3) Uani 1 1 d GU . .
C43 C -0.0625(7) 0.4807(4) 0.7998(3) 0.029(3) Uani 1 1 d GU . .
H43A H -0.0333 0.5204 0.7843 0.035 Uiso 1 1 calc R . .
C44 C -0.1815(6) 0.4564(4) 0.8016(3) 0.034(3) Uani 1 1 d GU . .
H44A H -0.2336 0.4794 0.7872 0.041 Uiso 1 1 calc R . .
C45 C -0.2242(5) 0.3983(4) 0.8242(3) 0.033(3) Uani 1 1 d GU . .
H45A H -0.3055 0.3816 0.8254 0.039 Uiso 1 1 calc R . .
C46 C -0.1480(7) 0.3646(4) 0.8452(3) 0.031(3) Uani 1 1 d G . .
H46A H -0.1772 0.3249 0.8607 0.038 Uiso 1 1 calc R . .
C47 C -0.0291(6) 0.3889(4) 0.8434(3) 0.032(3) Uani 1 1 d GU . .
H47A H 0.0230 0.3659 0.8577 0.038 Uiso 1 1 calc R . .
C48 C 0.1492(7) 0.3329(3) 0.7690(4) 0.031(3) Uani 1 1 d GU . .
C49 C 0.0458(7) 0.3022(4) 0.7237(4) 0.053(4) Uani 1 1 d GU . .
H49A H 0.0096 0.3351 0.7123 0.064 Uiso 1 1 calc R . .
C50 C -0.0045(6) 0.2232(5) 0.6951(3) 0.053(4) Uani 1 1 d GU . .
H50A H -0.0751 0.2021 0.6641 0.063 Uiso 1 1 calc R . .
C51 C 0.0485(7) 0.1749(3) 0.7119(4) 0.056(4) Uani 1 1 d GU . .
H51A H 0.0141 0.1209 0.6923 0.067 Uiso 1 1 calc R . .
C52 C 0.1519(7) 0.2057(4) 0.7572(4) 0.052(4) Uani 1 1 d GU . .
H52A H 0.1881 0.1727 0.7687 0.062 Uiso 1 1 calc R . .
C53 C 0.2022(6) 0.2847(5) 0.7858(3) 0.039(3) Uani 1 1 d GU . .
H53A H 0.2728 0.3057 0.8168 0.046 Uiso 1 1 calc R . .
C54 C 0.5334(7) 0.6785(4) 1.0190(3) 0.023(3) Uani 1 1 d GU . .
C55 C 0.4541(5) 0.6779(4) 1.0576(3) 0.038(4) Uani 1 1 d G . .
H55A H 0.3767 0.6415 1.0432 0.046 Uiso 1 1 calc R . .
C56 C 0.4882(6) 0.7306(5) 1.1174(3) 0.038(3) Uani 1 1 d GU . .
H56A H 0.4340 0.7302 1.1438 0.046 Uiso 1 1 calc R . .
C57 C 0.6014(7) 0.7839(4) 1.1385(3) 0.049(4) Uani 1 1 d GU . .
H57A H 0.6247 0.8199 1.1793 0.058 Uiso 1 1 calc R . .
C58 C 0.6807(5) 0.7845(4) 1.0998(4) 0.042(4) Uani 1 1 d GU . .
H58A H 0.7581 0.8209 1.1142 0.050 Uiso 1 1 calc R . .
C59 C 0.6466(6) 0.7318(4) 1.0401(3) 0.038(3) Uani 1 1 d GU . .
H59A H 0.7008 0.7322 1.0137 0.045 Uiso 1 1 calc R . .
C60 C 0.6699(6) 0.5724(4) 0.9544(3) 0.028(3) Uani 1 1 d GU . .
C61 C 0.7702(7) 0.5750(5) 0.9300(3) 0.036(3) Uani 1 1 d GU . .
H61A H 0.7765 0.5898 0.8951 0.043 Uiso 1 1 calc R . .
C62 C 0.8613(6) 0.5560(5) 0.9566(4) 0.045(4) Uani 1 1 d GU . .
H62A H 0.9299 0.5578 0.9400 0.054 Uiso 1 1 calc R . .
C63 C 0.8520(7) 0.5345(5) 1.0077(4) 0.049(4) Uani 1 1 d GU . .
H63A H 0.9143 0.5215 1.0259 0.059 Uiso 1 1 calc R . .
C64 C 0.7517(8) 0.5319(4) 1.0320(3) 0.036(3) Uani 1 1 d GU . .
H64A H 0.7454 0.5171 1.0669 0.043 Uiso 1 1 calc R . .
C65 C 0.6607(6) 0.5509(4) 1.0054(3) 0.033(3) Uani 1 1 d G . .
H65A H 0.5921 0.5491 1.0221 0.039 Uiso 1 1 calc R . .
C66 C 0.5503(11) 0.6674(7) 0.6765(5) 0.035(3) Uani 1 1 d U . .
H66A H 0.6297 0.6619 0.6823 0.042 Uiso 1 1 calc R . .
H66B H 0.5509 0.7120 0.7115 0.042 Uiso 1 1 calc R . .
C67 C 0.5262(13) 0.6821(8) 0.6190(6) 0.056(4) Uani 1 1 d U . .
H67A H 0.5889 0.7280 0.6199 0.067 Uiso 1 1 calc R . .
H67B H 0.4493 0.6913 0.6139 0.067 Uiso 1 1 calc R . .
C68 C 0.5232(13) 0.6097(8) 0.5645(6) 0.055(4) Uani 1 1 d U . .
H68A H 0.5079 0.6174 0.5249 0.066 Uiso 1 1 calc R . .
H68B H 0.5998 0.6002 0.5696 0.066 Uiso 1 1 calc R . .
C69 C 0.4245(12) 0.5425(8) 0.5657(6) 0.051(4) Uani 1 1 d U . .
H69A H 0.4174 0.4960 0.5307 0.061 Uiso 1 1 calc R . .
H69B H 0.3487 0.5530 0.5610 0.061 Uiso 1 1 calc R . .
C70 C 0.4473(12) 0.5276(7) 0.6257(5) 0.042(4) Uani 1 1 d U . .
H70A H 0.3790 0.4862 0.6269 0.050 Uiso 1 1 calc R . .
H70B H 0.5187 0.5119 0.6292 0.050 Uiso 1 1 calc R . .
C19A C 0.137(2) 0.9421(16) 0.8115(14) 0.005(13) Uiso 0.30 1 d PG A 1
C20A C 0.144(2) 1.0187(14) 0.8331(13) 0.044(7) Uiso 0.30 1 d PG A 1
H20A H 0.2157 1.0576 0.8379 0.053 Uiso 0.30 1 calc PR A 1
C21A C 0.045(3) 1.0384(13) 0.8475(14) 0.044(7) Uiso 0.30 1 d PG A 1
H21A H 0.0496 1.0907 0.8623 0.053 Uiso 0.30 1 calc PR A 1
C22A C -0.061(2) 0.9814(18) 0.8405(15) 0.044(7) Uiso 0.30 1 d PG A 1
H22A H -0.1279 0.9948 0.8504 0.053 Uiso 0.30 1 calc PR A 1
C23A C -0.067(2) 0.9048(16) 0.8190(15) 0.040(14) Uiso 0.30 1 d PG A 1
H23A H -0.1394 0.8659 0.8142 0.049 Uiso 0.30 1 calc PR A 1
C24A C 0.031(3) 0.8851(12) 0.8045(15) 0.044(7) Uiso 0.30 1 d PG A 1
H24A H 0.0266 0.8328 0.7898 0.053 Uiso 0.30 1 calc PR A 1
C19B C 0.1370(11) 0.9488(8) 0.8028(6) 0.029(8) Uiso 0.70 1 d PG A 2
C20B C 0.1232(11) 1.0137(7) 0.7936(6) 0.036(5) Uiso 0.70 1 d PG A 2
H20B H 0.1811 1.0437 0.7788 0.044 Uiso 0.70 1 calc PR A 2
C21B C 0.0245(12) 1.0347(6) 0.8060(6) 0.050(6) Uiso 0.70 1 d PG A 2
H21B H 0.0151 1.0791 0.7997 0.060 Uiso 0.70 1 calc PR A 2
C22B C -0.0603(10) 0.9908(8) 0.8275(6) 0.043(6) Uiso 0.70 1 d PG A 2
H22B H -0.1277 1.0052 0.8360 0.052 Uiso 0.70 1 calc PR A 2
C23B C -0.0465(12) 0.9259(8) 0.8367(7) 0.045(6) Uiso 0.70 1 d PG A 2
H23B H -0.1045 0.8959 0.8514 0.054 Uiso 0.70 1 calc PR A 2
C24B C 0.0521(14) 0.9049(7) 0.8243(7) 0.050(6) Uiso 0.70 1 d PG A 2
H24B H 0.0616 0.8606 0.8306 0.060 Uiso 0.70 1 calc PR A 2
C1S C 0.4251(6) 0.8379(5) 1.2672(4) 0.061(4) Uiso 1 1 d G . .
H1SA H 0.3421 0.8190 1.2511 0.073 Uiso 1 1 calc R . .
C2S C 0.4802(8) 0.7932(4) 1.2881(4) 0.052(4) Uiso 1 1 d G . .
H2SA H 0.4349 0.7438 1.2863 0.063 Uiso 1 1 calc R . .
C3S C 0.6016(8) 0.8209(5) 1.3118(4) 0.070(5) Uiso 1 1 d G . .
H3SA H 0.6392 0.7903 1.3261 0.085 Uiso 1 1 calc R . .
C4S C 0.6679(6) 0.8933(5) 1.3146(4) 0.062(4) Uiso 1 1 d G . .
H4SA H 0.7508 0.9122 1.3307 0.074 Uiso 1 1 calc R . .
C5S C 0.6128(8) 0.9380(4) 1.2937(4) 0.050(4) Uiso 1 1 d G . .
H5SA H 0.6581 0.9874 1.2955 0.060 Uiso 1 1 calc R . .
C6S C 0.4914(8) 0.9103(5) 1.2700(4) 0.051(4) Uiso 1 1 d G . .
H6SA H 0.4537 0.9408 1.2557 0.062 Uiso 1 1 calc R . .
C7S C 0.8112(7) 0.2718(5) 0.5792(5) 0.064(5) Uiso 1 1 d G . .
H7SA H 0.8610 0.2414 0.5794 0.077 Uiso 1 1 calc R . .
C8S C 0.7693(8) 0.3004(5) 0.6312(4) 0.057(4) Uiso 1 1 d G . .
H8SA H 0.7903 0.2895 0.6670 0.069 Uiso 1 1 calc R . .
C9S C 0.6965(8) 0.3450(5) 0.6309(4) 0.064(5) Uiso 1 1 d G . .
H9SA H 0.6678 0.3646 0.6665 0.077 Uiso 1 1 calc R . .
C10S C 0.6657(8) 0.3610(5) 0.5785(5) 0.070(5) Uiso 1 1 d G . .
H10A H 0.6160 0.3915 0.5783 0.084 Uiso 1 1 calc R . .
C11S C 0.7077(8) 0.3324(5) 0.5265(4) 0.059(4) Uiso 1 1 d G . .
H11A H 0.6866 0.3433 0.4907 0.071 Uiso 1 1 calc R . .
C12S C 0.7804(8) 0.2878(5) 0.5268(4) 0.056(4) Uiso 1 1 d G . .
H12A H 0.8091 0.2682 0.4912 0.068 Uiso 1 1 calc R . .
C13S C 0.1413(7) 0.2879(6) 0.5287(4) 0.079(5) Uiso 1 1 d G . .
H13A H 0.0666 0.2805 0.5050 0.095 Uiso 1 1 calc R . .
C14S C 0.2338(9) 0.2788(5) 0.5000(3) 0.073(5) Uiso 1 1 d G . .
H14B H 0.2223 0.2651 0.4567 0.087 Uiso 1 1 calc R . .
C15S C 0.3431(8) 0.2897(5) 0.5346(4) 0.073(5) Uiso 1 1 d G . .
H15B H 0.4063 0.2835 0.5150 0.087 Uiso 1 1 calc R . .
C16S C 0.3599(7) 0.3097(5) 0.5980(4) 0.053(4) Uiso 1 1 d G . .
H16B H 0.4346 0.3172 0.6217 0.064 Uiso 1 1 calc R . .
C17S C 0.2674(8) 0.3189(5) 0.6267(3) 0.053(4) Uiso 1 1 d G . .
H17B H 0.2789 0.3325 0.6701 0.063 Uiso 1 1 calc R . .
C18S C 0.1581(7) 0.3080(5) 0.5921(5) 0.059(4) Uiso 1 1 d G . .
H18B H 0.0949 0.3142 0.6117 0.071 Uiso 1 1 calc R . .
C19S C -0.1100(12) 0.7058(6) 0.6887(6) 0.022(6) Uiso 0.50 1 d PG . .
H19A H -0.0711 0.7564 0.6906 0.027 Uiso 0.50 1 calc PR . .
C20S C -0.1320(12) 0.6924(6) 0.7420(5) 0.022(6) Uiso 0.50 1 d PG . .
H20C H -0.1082 0.7339 0.7802 0.026 Uiso 0.50 1 calc PR . .
C21S C -0.1890(12) 0.6184(7) 0.7392(5) 0.024(6) Uiso 0.50 1 d PG . .
H21C H -0.2040 0.6092 0.7756 0.028 Uiso 0.50 1 calc PR . .
C22S C -0.2239(11) 0.5578(6) 0.6833(6) 0.013(5) Uiso 0.50 1 d PG . .
H22C H -0.2628 0.5072 0.6815 0.015 Uiso 0.50 1 calc PR . .
C23S C -0.2019(12) 0.5712(7) 0.6301(5) 0.022(6) Uiso 0.50 1 d PG . .
H23C H -0.2257 0.5297 0.5919 0.026 Uiso 0.50 1 calc PR . .
C24S C -0.1449(13) 0.6452(8) 0.6328(5) 0.040(7) Uiso 0.50 1 d PG . .
H24C H -0.1299 0.6544 0.5965 0.048 Uiso 0.50 1 calc PR . .
C25S C -0.2388(10) 0.1562(7) 0.8702(6) 0.029(2) Uiso 0.50 1 d PG . .
H25A H -0.3163 0.1205 0.8524 0.034 Uiso 0.50 1 calc PR . .
C26S C -0.2133(11) 0.2081(8) 0.9299(6) 0.029(2) Uiso 0.50 1 d PG . .
H26B H -0.2734 0.2079 0.9529 0.034 Uiso 0.50 1 calc PR . .
C27S C -0.0999(13) 0.2602(7) 0.9561(5) 0.029(2) Uiso 0.50 1 d PG . .
H27B H -0.0825 0.2957 0.9969 0.034 Uiso 0.50 1 calc PR . .
C28S C -0.0120(10) 0.2604(7) 0.9225(6) 0.029(2) Uiso 0.50 1 d PG . .
H28B H 0.0655 0.2961 0.9403 0.034 Uiso 0.50 1 calc PR . .
C29S C -0.0375(11) 0.2085(8) 0.8628(6) 0.029(2) Uiso 0.50 1 d PG . .
H29B H 0.0226 0.2087 0.8398 0.034 Uiso 0.50 1 calc PR . .
C30S C -0.1509(13) 0.1564(7) 0.8366(5) 0.029(2) Uiso 0.50 1 d PG . .
H30B H -0.1683 0.1209 0.7958 0.034 Uiso 0.50 1 calc PR . .
C31S C 1.0109(14) 0.8933(9) 0.9972(7) 0.074(10) Uiso 0.50 1 d PG . .
H31A H 1.0723 0.9354 1.0271 0.089 Uiso 0.50 1 calc PR . .
C32S C 0.8942(17) 0.8922(9) 0.9926(7) 0.061(9) Uiso 0.50 1 d PG . .
H32B H 0.8758 0.9334 1.0193 0.074 Uiso 0.50 1 calc PR . .
C33S C 0.8044(12) 0.8307(10) 0.9487(8) 0.042(7) Uiso 0.50 1 d PG . .
H33B H 0.7246 0.8298 0.9456 0.050 Uiso 0.50 1 calc PR . .
C34S C 0.8312(13) 0.7704(8) 0.9095(7) 0.057(9) Uiso 0.50 1 d PG . .
H34B H 0.7698 0.7283 0.8796 0.068 Uiso 0.50 1 calc PR . .
C35S C 0.9479(14) 0.7715(8) 0.9142(7) 0.027(6) Uiso 0.50 1 d PG . .
H35B H 0.9663 0.7303 0.8874 0.033 Uiso 0.50 1 calc PR . .
C36S C 1.0378(11) 0.8330(10) 0.9580(8) 0.051(8) Uiso 0.50 1 d PG . .
H36B H 1.1175 0.8339 0.9611 0.061 Uiso 0.50 1 calc PR . .
C37S C 1.1147(13) 1.0201(7) 0.5278(6) 0.061(4) Uiso 1 1 d D . .
H37C H 1.1960 1.0341 0.5478 0.073 Uiso 1 1 d R . .
C38S C 1.0462(12) 0.9432(8) 0.5024(7) 0.070(5) Uiso 1 1 d D . .
H38C H 1.0796 0.9039 0.5035 0.084 Uiso 1 1 d R . .
C39S C 0.9282(12) 0.9262(10) 0.4755(7) 0.069(5) Uiso 1 1 d D . .
H39C H 0.8789 0.8734 0.4578 0.083 Uiso 1 1 d R . .
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'
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'
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'
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
N2 Fe1 N3 157.0(4) .
N2 Fe1 N5 110.0(4) .
N3 Fe1 N5 88.1(4) .
N2 Fe1 N4 89.8(4) .
N3 Fe1 N4 77.8(4) .
N5 Fe1 N4 154.0(4) .
N2 Fe1 N1 78.1(4) .
N3 Fe1 N1 89.8(4) .
N5 Fe1 N1 85.4(4) .
N4 Fe1 N1 116.0(4) .
N2 Fe1 N6 87.0(4) .
N3 Fe1 N6 111.3(4) .
N5 Fe1 N6 77.7(4) .
N4 Fe1 N6 87.1(4) .
N1 Fe1 N6 152.2(4) .
N7 Fe2 N9 87.5(4) .
N7 Fe2 N12 114.2(4) .
N9 Fe2 N12 153.0(4) .
N7 Fe2 N10 152.8(4) .
N9 Fe2 N10 78.5(4) .
N12 Fe2 N10 86.8(4) .
N7 Fe2 N8 78.1(4) .
N9 Fe2 N8 113.3(4) .
N12 Fe2 N8 87.8(4) .
N10 Fe2 N8 86.1(4) .
N7 Fe2 N11 87.7(4) .
N9 Fe2 N11 87.0(4) .
N12 Fe2 N11 78.6(4) .
N10 Fe2 N11 114.5(4) .
N8 Fe2 N11 154.3(4) .
N1 O1 B1 113.2(9) .
N2 O2 B2 107.7(8) .
N3 O3 B1 109.4(8) .
N4 O4 B2 111.9(9) .
N5 O5 B1 110.7(8) .
N6 O6 B2 112.0(9) .
N7 O7 B4 111.7(9) .
B3 O8 N8 112.9(9) .
N9 O9 B4 109.6(9) .
N10 O10 B3 112.7(9) .
N11 O11 B4 114.2(9) .
N12 O12 B3 108.2(8) .
C1 N1 O1 118.2(9) .
C1 N1 Fe1 118.3(8) .
O1 N1 Fe1 120.9(7) .
C2 N2 O2 111.8(9) .
C2 N2 Fe1 123.3(8) .
O2 N2 Fe1 124.5(7) .
C3 N3 O3 111.1(9) .
C3 N3 Fe1 122.7(8) .
O3 N3 Fe1 123.9(7) .
C4 N4 O4 116.3(9) .
C4 N4 Fe1 120.9(8) .
O4 N4 Fe1 119.9(6) .
C5 N5 O5 110.8(9) .
C5 N5 Fe1 123.5(8) .
O5 N5 Fe1 123.2(7) .
C6 N6 O6 119.2(9) .
C6 N6 Fe1 117.4(8) .
O6 N6 Fe1 119.9(7) .
C7 N7 O7 112.0(9) .
C7 N7 Fe2 120.8(8) .
O7 N7 Fe2 123.5(7) .
C8 N8 O8 115.9(9) .
C8 N8 Fe2 119.8(8) .
O8 N8 Fe2 121.6(6) .
C9 N9 O9 113.8(9) .
C9 N9 Fe2 120.8(8) .
O9 N9 Fe2 124.6(7) .
C10 N10 O10 118.2(9) .
C10 N10 Fe2 118.9(8) .
O10 N10 Fe2 121.5(6) .
C11 N11 O11 119.4(9) .
C11 N11 Fe2 119.4(8) .
O11 N11 Fe2 119.8(7) .
O12 N12 C12 115.2(9) .
O12 N12 Fe2 124.7(7) .
C12 N12 Fe2 118.9(8) .
C41 N13 C6 117.2(8) .
C41 N13 C37 118.8(10) .
C6 N13 C37 116.8(9) .
C8 N14 C66 122.5(10) .
C8 N14 C70 118.0(9) .
C66 N14 C70 116.8(9) .
F1 B1 O1 112.2(11) .
F1 B1 O5 106.9(10) .
O1 B1 O5 113.0(11) .
F1 B1 O3 105.9(10) .
O1 B1 O3 112.3(10) .
O5 B1 O3 106.1(10) .
F2 B2 O6 108.0(11) .
F2 B2 O4 109.0(10) .
O6 B2 O4 115.4(11) .
F2 B2 O2 103.1(10) .
O6 B2 O2 110.0(10) .
O4 B2 O2 110.6(10) .
F3 B3 O8 110.6(12) .
F3 B3 O10 109.9(11) .
O8 B3 O10 117.8(11) .
F3 B3 O12 102.2(10) .
O8 B3 O12 108.7(10) .
O10 B3 O12 106.4(10) .
F4 B4 O7 110.4(12) .
F4 B4 O11 109.2(12) .
O7 B4 O11 114.6(10) .
F4 B4 O9 106.3(10) .
O7 B4 O9 108.9(11) .
O11 B4 O9 107.1(11) .
N1 C1 C2 111.9(10) .
N1 C1 C13 124.4(10) .
C2 C1 C13 123.6(10) .
N2 C2 C1 107.6(10) .
N2 C2 C19B 124.7(11) .
C1 C2 C19B 127.2(11) .
N2 C2 C19A 128.8(15) .
C1 C2 C19A 123.4(15) .
C19B C2 C19A 10.8(15) .
N3 C3 C25 128.8(10) .
N3 C3 C4 106.6(10) .
C25 C3 C4 124.5(10) .
N4 C4 C3 109.8(10) .
N4 C4 C31 126.3(10) .
C3 C4 C31 123.8(9) .
N5 C5 C7 128.9(11) .
N5 C5 C6 107.6(10) .
C7 C5 C6 123.4(11) .
N6 C6 C5 112.6(10) .
N6 C6 N13 127.1(11) .
C5 C6 N13 120.2(10) .
N7 C7 C5 125.6(11) .
N7 C7 C8 109.5(10) .
C5 C7 C8 124.4(10) .
N8 C8 N14 130.8(11) .
N8 C8 C7 110.4(10) .
N14 C8 C7 118.9(10) .
N9 C9 C10 109.4(10) .
N9 C9 C42 127.2(10) .
C10 C9 C42 123.0(10) .
N10 C10 C9 112.1(10) .
N10 C10 C48 123.1(10) .
C9 C10 C48 124.3(10) .
N11 C11 C54 124.3(10) .
N11 C11 C12 113.4(10) .
C54 C11 C12 121.7(10) .
N12 C12 C60 123.9(10) .
N12 C12 C11 109.6(10) .
C60 C12 C11 124.9(9) .
C14 C13 C18 120.0 .
C14 C13 C1 120.0(7) .
C18 C13 C1 119.9(7) .
C15 C14 C13 120.0 .
C15 C14 H14A 120.0 .
C13 C14 H14A 120.0 .
C16 C15 C14 120.0 .
C16 C15 H15A 120.0 .
C14 C15 H15A 120.0 .
C17 C16 C15 120.0 .
C17 C16 H16A 120.0 .
C15 C16 H16A 120.0 .
C16 C17 C18 120.0 .
C16 C17 H17A 120.0 .
C18 C17 H17A 120.0 .
C17 C18 C13 120.0 .
C17 C18 H18A 120.0 .
C13 C18 H18A 120.0 .
C26 C25 C30 120.0 .
C26 C25 C3 120.5(7) .
C30 C25 C3 119.4(7) .
C25 C26 C27 120.0 .
C25 C26 H26A 120.0 .
C27 C26 H26A 120.0 .
C26 C27 C28 120.0 .
C26 C27 H27A 120.0 .
C28 C27 H27A 120.0 .
C29 C28 C27 120.0 .
C29 C28 H28A 120.0 .
C27 C28 H28A 120.0 .
C28 C29 C30 120.0 .
C28 C29 H29A 120.0 .
C30 C29 H29A 120.0 .
C29 C30 C25 120.0 .
C29 C30 H30A 120.0 .
C25 C30 H30A 120.0 .
C32 C31 C36 120.0 .
C32 C31 C4 119.0(6) .
C36 C31 C4 121.0(6) .
C33 C32 C31 120.0 .
C33 C32 H32A 120.0 .
C31 C32 H32A 120.0 .
C32 C33 C34 120.0 .
C32 C33 H33A 120.0 .
C34 C33 H33A 120.0 .
C35 C34 C33 120.0 .
C35 C34 H34A 120.0 .
C33 C34 H34A 120.0 .
C36 C35 C34 120.0 .
C36 C35 H35A 120.0 .
C34 C35 H35A 120.0 .
C35 C36 C31 120.0 .
C35 C36 H36A 120.0 .
C31 C36 H36A 120.0 .
N13 C37 C38 108.1(10) .
N13 C37 H37A 108.1 .
C38 C37 H37A 110.0 .
N13 C37 H37B 112.7 .
C38 C37 H37B 107.8 .
H37A C37 H37B 110.1 .
C39 C38 C37 109.9(11) .
C39 C38 H38A 107.2 .
C37 C38 H38A 104.3 .
C39 C38 H38B 110.2 .
C37 C38 H38B 116.8 .
H38A C38 H38B 107.8 .
C38 C39 C40 108.5(11) .
C38 C39 H39A 110.0 .
C40 C39 H39A 110.0 .
C38 C39 H39B 110.0 .
C40 C39 H39B 110.0 .
H39A C39 H39B 108.4 .
C41 C40 C39 109.2(11) .
C41 C40 H40A 109.8 .
C39 C40 H40A 109.8 .
C41 C40 H40B 109.8 .
C39 C40 H40B 109.8 .
H40A C40 H40B 108.3 .
N13 C41 C40 108.1(10) .
N13 C41 H41A 110.1 .
C40 C41 H41A 110.1 .
N13 C41 H41B 110.1 .
C40 C41 H41B 110.1 .
H41A C41 H41B 108.4 .
C43 C42 C47 120.0 .
C43 C42 C9 119.4(7) .
C47 C42 C9 120.5(7) .
C42 C43 C44 120.0 .
C42 C43 H43A 120.0 .
C44 C43 H43A 120.0 .
C45 C44 C43 120.0 .
C45 C44 H44A 120.0 .
C43 C44 H44A 120.0 .
C46 C45 C44 120.0 .
C46 C45 H45A 120.0 .
C44 C45 H45A 120.0 .
C45 C46 C47 120.0 .
C45 C46 H46A 120.0 .
C47 C46 H46A 120.0 .
C46 C47 C42 120.0 .
C46 C47 H47A 120.0 .
C42 C47 H47A 120.0 .
C49 C48 C53 120.0 .
C49 C48 C10 121.0(7) .
C53 C48 C10 119.0(7) .
C48 C49 C50 120.0 .
C48 C49 H49A 120.0 .
C50 C49 H49A 120.0 .
C51 C50 C49 120.0 .
C51 C50 H50A 120.0 .
C49 C50 H50A 120.0 .
C50 C51 C52 120.0 .
C50 C51 H51A 120.0 .
C52 C51 H51A 120.0 .
C53 C52 C51 120.0 .
C53 C52 H52A 120.0 .
C51 C52 H52A 120.0 .
C52 C53 C48 120.0 .
C52 C53 H53A 120.0 .
C48 C53 H53A 120.0 .
C55 C54 C59 120.0 .
C55 C54 C11 119.6(7) .
C59 C54 C11 120.3(6) .
C54 C55 C56 120.0 .
C54 C55 H55A 120.0 .
C56 C55 H55A 120.0 .
C57 C56 C55 120.0 .
C57 C56 H56A 120.0 .
C55 C56 H56A 120.0 .
C58 C57 C56 120.0 .
C58 C57 H57A 120.0 .
C56 C57 H57A 120.0 .
C57 C58 C59 120.0 .
C57 C58 H58A 120.0 .
C59 C58 H58A 120.0 .
C58 C59 C54 120.0 .
C58 C59 H59A 120.0 .
C54 C59 H59A 120.0 .
C61 C60 C65 120.0 .
C61 C60 C12 119.3(7) .
C65 C60 C12 120.6(7) .
C60 C61 C62 120.0 .
C60 C61 H61A 120.0 .
C62 C61 H61A 120.0 .
C63 C62 C61 120.0 .
C63 C62 H62A 120.0 .
C61 C62 H62A 120.0 .
C62 C63 C64 120.0 .
C62 C63 H63A 120.0 .
C64 C63 H63A 120.0 .
C65 C64 C63 120.0 .
C65 C64 H64A 120.0 .
C63 C64 H64A 120.0 .
C64 C65 C60 120.0 .
C64 C65 H65A 120.0 .
C60 C65 H65A 120.0 .
N14 C66 C67 112.4(11) .
N14 C66 H66A 109.1 .
C67 C66 H66A 109.1 .
N14 C66 H66B 109.1 .
C67 C66 H66B 109.1 .
H66A C66 H66B 107.9 .
C66 C67 C68 107.7(11) .
C66 C67 H67A 110.2 .
C68 C67 H67A 110.2 .
C66 C67 H67B 110.2 .
C68 C67 H67B 110.2 .
H67A C67 H67B 108.5 .
C69 C68 C67 106.9(11) .
C69 C68 H68A 110.3 .
C67 C68 H68A 110.3 .
C69 C68 H68B 110.3 .
C67 C68 H68B 110.3 .
H68A C68 H68B 108.6 .
C68 C69 C70 111.6(12) .
C68 C69 H69A 109.3 .
C70 C69 H69A 109.3 .
C68 C69 H69B 109.3 .
C70 C69 H69B 109.3 .
H69A C69 H69B 108.0 .
N14 C70 C69 107.2(10) .
N14 C70 H70A 110.3 .
C69 C70 H70A 110.3 .
N14 C70 H70B 110.3 .
C69 C70 H70B 110.3 .
H70A C70 H70B 108.5 .
C20A C19A C24A 120.0 .
C20A C19A C2 118.4(19) .
C24A C19A C2 121.3(19) .
C19A C20A C21A 120.00(6) .
C19A C20A H20A 120.0 .
C21A C20A H20A 120.0 .
C20A C21A C22A 120.0 .
C20A C21A H21A 120.0 .
C22A C21A H21A 120.0 .
C23A C22A C21A 120.0 .
C23A C22A H22A 120.0 .
C21A C22A H22A 120.0 .
C22A C23A C24A 120.00(6) .
C22A C23A H23A 120.0 .
C24A C23A H23A 120.0 .
C23A C24A C19A 120.0 .
C23A C24A H24A 120.0 .
C19A C24A H24A 120.0 .
C20B C19B C24B 120.0 .
C20B C19B C2 123.3(10) .
C24B C19B C2 116.6(10) .
C19B C20B C21B 120.0 .
C19B C20B H20B 120.0 .
C21B C20B H20B 120.0 .
C22B C21B C20B 120.0 .
C22B C21B H21B 120.0 .
C20B C21B H21B 120.0 .
C21B C22B C23B 120.0 .
C21B C22B H22B 120.0 .
C23B C22B H22B 120.0 .
C22B C23B C24B 120.0 .
C22B C23B H23B 120.0 .
C24B C23B H23B 120.0 .
C23B C24B C19B 120.0 .
C23B C24B H24B 120.0 .
C19B C24B H24B 120.0 .
C2S C1S C6S 120.0 .
C2S C1S H1SA 120.0 .
C6S C1S H1SA 120.0 .
C3S C2S C1S 120.0 .
C3S C2S H2SA 120.0 .
C1S C2S H2SA 120.0 .
C4S C3S C2S 120.0 .
C4S C3S H3SA 120.0 .
C2S C3S H3SA 120.0 .
C3S C4S C5S 120.0 .
C3S C4S H4SA 120.0 .
C5S C4S H4SA 120.0 .
C6S C5S C4S 120.0 .
C6S C5S H5SA 120.0 .
C4S C5S H5SA 120.0 .
C5S C6S C1S 120.0 .
C5S C6S H6SA 120.0 .
C1S C6S H6SA 120.0 .
C8S C7S C12S 120.0 .
C8S C7S H7SA 120.0 .
C12S C7S H7SA 120.0 .
C7S C8S C9S 120.0 .
C7S C8S H8SA 120.0 .
C9S C8S H8SA 120.0 .
C8S C9S C10S 120.0 .
C8S C9S H9SA 120.0 .
C10S C9S H9SA 120.0 .
C11S C10S C9S 120.0 .
C11S C10S H10A 120.0 .
C9S C10S H10A 120.0 .
C10S C11S C12S 120.0 .
C10S C11S H11A 120.0 .
C12S C11S H11A 120.0 .
C11S C12S C7S 120.0 .
C11S C12S H12A 120.0 .
C7S C12S H12A 120.0 .
C14S C13S C18S 120.0 .
C14S C13S H13A 120.0 .
C18S C13S H13A 120.0 .
C15S C14S C13S 120.0 .
C15S C14S H14B 120.0 .
C13S C14S H14B 120.0 .
C14S C15S C16S 120.0 .
C14S C15S H15B 120.0 .
C16S C15S H15B 120.0 .
C17S C16S C15S 120.0 .
C17S C16S H16B 120.0 .
C15S C16S H16B 120.0 .
C18S C17S C16S 120.0 .
C18S C17S H17B 120.0 .
C16S C17S H17B 120.0 .
C17S C18S C13S 120.0 .
C17S C18S H18B 120.0 .
C13S C18S H18B 120.0 .
C20S C19S C24S 120.0 .
C20S C19S H19A 120.0 .
C24S C19S H19A 120.0 .
C21S C20S C19S 120.0 .
C21S C20S H20C 120.0 .
C19S C20S H20C 120.0 .
C22S C21S C20S 120.0 .
C22S C21S H21C 120.0 .
C20S C21S H21C 120.0 .
C21S C22S C23S 120.0 .
C21S C22S H22C 120.0 .
C23S C22S H22C 120.0 .
C24S C23S C22S 120.0 .
C24S C23S H23C 120.0 .
C22S C23S H23C 120.0 .
C23S C24S C19S 120.0 .
C23S C24S H24C 120.0 .
C19S C24S H24C 120.0 .
C26S C25S C30S 120.0 .
C26S C25S H25A 120.0 .
C30S C25S H25A 120.0 .
C27S C26S C25S 120.0 .
C27S C26S H26B 120.0 .
C25S C26S H26B 120.0 .
C26S C27S C28S 120.0 .
C26S C27S H27B 120.0 .
C28S C27S H27B 120.0 .
C29S C28S C27S 120.0 .
C29S C28S H28B 120.0 .
C27S C28S H28B 120.0 .
C30S C29S C28S 120.0 .
C30S C29S H29B 120.0 .
C28S C29S H29B 120.0 .
C29S C30S C25S 120.0 .
C29S C30S H30B 120.0 .
C25S C30S H30B 120.0 .
C32S C31S C36S 120.0 .
C32S C31S H31A 120.0 .
C36S C31S H31A 120.0 .
C33S C32S C31S 120.0 .
C33S C32S H32B 120.0 .
C31S C32S H32B 120.0 .
C32S C33S C34S 120.0 .
C32S C33S H33B 120.0 .
C34S C33S H33B 120.0 .
C35S C34S C33S 120.0 .
C35S C34S H34B 120.0 .
C33S C34S H34B 120.0 .
C34S C35S C36S 120.0 .
C34S C35S H35B 120.0 .
C36S C35S H35B 120.0 .
C35S C36S C31S 120.0 .
C35S C36S H36B 120.0 .
C31S C36S H36B 120.0 .
C39S C37S C38S 121.5(14) 2_776
C39S C37S H37C 118.9 2_776
C38S C37S H37C 119.5 .
C37S C38S C39S 117.1(14) .
C37S C38S H38C 120.9 .
C39S C38S H38C 122.0 .
C37S C39S C38S 121.3(15) 2_776
C37S C39S H39C 120.1 2_776
C38S C39S H39C 118.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.829(9) .
Fe1 N3 1.831(9) .
Fe1 N5 1.836(9) .
Fe1 N4 1.880(9) .
Fe1 N1 1.927(9) .
Fe1 N6 1.947(10) .
Fe2 N7 1.850(10) .
Fe2 N9 1.855(10) .
Fe2 N12 1.896(10) .
Fe2 N10 1.901(9) .
Fe2 N8 1.925(9) .
Fe2 N11 1.928(9) .
F1 B1 1.345(15) .
F2 B2 1.381(15) .
F3 B3 1.358(15) .
F4 B4 1.347(15) .
O1 N1 1.356(11) .
O1 B1 1.401(15) .
O2 N2 1.419(11) .
O2 B2 1.536(15) .
O3 N3 1.408(11) .
O3 B1 1.551(15) .
O4 N4 1.412(11) .
O4 B2 1.436(15) .
O5 N5 1.413(11) .
O5 B1 1.515(15) .
O6 N6 1.402(11) .
O6 B2 1.423(15) .
O7 N7 1.399(11) .
O7 B4 1.430(17) .
O8 B3 1.402(17) .
O8 N8 1.397(11) .
O9 N9 1.368(11) .
O9 B4 1.556(15) .
O10 N10 1.354(10) .
O10 B3 1.464(16) .
O11 N11 1.351(11) .
O11 B4 1.479(17) .
O12 N12 1.367(11) .
O12 B3 1.604(15) .
N1 C1 1.281(13) .
N2 C2 1.317(13) .
N3 C3 1.332(13) .
N4 C4 1.281(12) .
N5 C5 1.297(13) .
N6 C6 1.268(13) .
N7 C7 1.319(13) .
N8 C8 1.275(12) .
N9 C9 1.327(13) .
N10 C10 1.294(13) .
N11 C11 1.273(13) .
N12 C12 1.363(13) .
N13 C41 1.415(9) .
N13 C6 1.472(14) .
N13 C37 1.425(9) .
N14 C8 1.406(13) .
N14 C66 1.430(13) .
N14 C70 1.480(14) .
C1 C2 1.486(15) .
C1 C13 1.487(12) .
C2 C19B 1.459(15) .
C2 C19A 1.46(2) .
C3 C25 1.450(12) .
C3 C4 1.493(15) .
C4 C31 1.499(12) .
C5 C7 1.446(15) .
C5 C6 1.483(15) .
C7 C8 1.481(15) .
C9 C10 1.447(15) .
C9 C42 1.492(12) .
C10 C48 1.490(12) .
C11 C54 1.462(12) .
C11 C12 1.455(14) .
C12 C60 1.476(13) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.559(16) .
C37 H37A 0.9900 .
C37 H37B 0.9899 .
C38 C39 1.478(16) .
C38 H38A 0.9900 .
C38 H38B 0.9899 .
C39 C40 1.587(18) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.513(16) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C48 C53 1.3900 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 C57 1.3900 .
C56 H56A 0.9500 .
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 C65 1.3900 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 C63 1.3900 .
C62 H62A 0.9500 .
C63 C64 1.3900 .
C63 H63A 0.9500 .
C64 C65 1.3900 .
C64 H64A 0.9500 .
C65 H65A 0.9500 .
C66 C67 1.474(16) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.570(17) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.516(16) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.529(16) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C19A C20A 1.3900 .
C19A C24A 1.3900 .
C20A C21A 1.3900 .
C20A H20A 0.9500 .
C21A C22A 1.3900 .
C21A H21A 0.9500 .
C22A C23A 1.3900 .
C22A H22A 0.9500 .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
C19B C20B 1.3900 .
C19B C24B 1.3900 .
C20B C21B 1.3900 .
C20B H20B 0.9500 .
C21B C22B 1.3900 .
C21B H21B 0.9500 .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S H1SA 0.9500 .
C2S C3S 1.3900 .
C2S H2SA 0.9500 .
C3S C4S 1.3900 .
C3S H3SA 0.9500 .
C4S C5S 1.3900 .
C4S H4SA 0.9500 .
C5S C6S 1.3900 .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C7S H7SA 0.9500 .
C8S C9S 1.3900 .
C8S H8SA 0.9500 .
C9S C10S 1.3900 .
C9S H9SA 0.9500 .
C10S C11S 1.3900 .
C10S H10A 0.9500 .
C11S C12S 1.3900 .
C11S H11A 0.9500 .
C12S H12A 0.9500 .
C13S C14S 1.3900 .
C13S C18S 1.3900 .
C13S H13A 0.9500 .
C14S C15S 1.3900 .
C14S H14B 0.9500 .
C15S C16S 1.3900 .
C15S H15B 0.9500 .
C16S C17S 1.3900 .
C16S H16B 0.9500 .
C17S C18S 1.3900 .
C17S H17B 0.9500 .
C18S H18B 0.9500 .
C19S C20S 1.3900 .
C19S C24S 1.3900 .
C19S H19A 0.9500 .
C20S C21S 1.3900 .
C20S H20C 0.9500 .
C21S C22S 1.3900 .
C21S H21C 0.9500 .
C22S C23S 1.3900 .
C22S H22C 0.9500 .
C23S C24S 1.3900 .
C23S H23C 0.9500 .
C24S H24C 0.9500 .
C25S C26S 1.3900 .
C25S C30S 1.3900 .
C25S H25A 0.9500 .
C26S C27S 1.3900 .
C26S H26B 0.9500 .
C27S C28S 1.3900 .
C27S H27B 0.9500 .
C28S C29S 1.3900 .
C28S H28B 0.9500 .
C29S C30S 1.3900 .
C29S H29B 0.9500 .
C30S H30B 0.9500 .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C31S H31A 0.9500 .
C32S C33S 1.3900 .
C32S H32B 0.9500 .
C33S C34S 1.3900 .
C33S H33B 0.9500 .
C34S C35S 1.3900 .
C34S H34B 0.9500 .
C35S C36S 1.3900 .
C35S H35B 0.9500 .
C36S H36B 0.9500 .
C37S C39S 1.301(17) 2_776
C37S C38S 1.387(5) .
C37S H37C 0.9600 .
C38S C39S 1.390(5) .
C38S H38C 0.9600 .
C39S C37S 1.301(17) 2_776
C39S H39C 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
B1 O1 N1 C1 141.1(11) . .
B1 O1 N1 Fe1 -20.4(11) . .
N2 Fe1 N1 C1 7.8(9) . .
N3 Fe1 N1 C1 168.0(9) . .
N5 Fe1 N1 C1 -103.8(9) . .
N4 Fe1 N1 C1 91.7(9) . .
N6 Fe1 N1 C1 -51.4(14) . .
N2 Fe1 N1 O1 169.3(8) . .
N3 Fe1 N1 O1 -30.4(8) . .
N5 Fe1 N1 O1 57.7(7) . .
N4 Fe1 N1 O1 -106.8(8) . .
N6 Fe1 N1 O1 110.1(10) . .
B2 O2 N2 C2 159.0(10) . .
B2 O2 N2 Fe1 -13.7(11) . .
N3 Fe1 N2 C2 -64.0(15) . .
N5 Fe1 N2 C2 76.3(10) . .
N4 Fe1 N2 C2 -120.9(9) . .
N1 Fe1 N2 C2 -4.2(9) . .
N6 Fe1 N2 C2 152.1(10) . .
N3 Fe1 N2 O2 107.8(12) . .
N5 Fe1 N2 O2 -111.9(8) . .
N4 Fe1 N2 O2 50.9(8) . .
N1 Fe1 N2 O2 167.6(8) . .
N6 Fe1 N2 O2 -36.1(8) . .
B1 O3 N3 C3 149.4(9) . .
B1 O3 N3 Fe1 -13.9(11) . .
N2 Fe1 N3 C3 -55.9(15) . .
N5 Fe1 N3 C3 161.0(9) . .
N4 Fe1 N3 C3 3.0(9) . .
N1 Fe1 N3 C3 -113.7(9) . .
N6 Fe1 N3 C3 84.9(9) . .
N2 Fe1 N3 O3 105.5(12) . .
N5 Fe1 N3 O3 -37.6(8) . .
N4 Fe1 N3 O3 164.4(8) . .
N1 Fe1 N3 O3 47.8(8) . .
N6 Fe1 N3 O3 -113.6(8) . .
B2 O4 N4 C4 141.0(10) . .
B2 O4 N4 Fe1 -19.6(11) . .
N2 Fe1 N4 C4 168.0(9) . .
N3 Fe1 N4 C4 7.5(9) . .
N5 Fe1 N4 C4 -51.2(14) . .
N1 Fe1 N4 C4 91.3(9) . .
N6 Fe1 N4 C4 -105.0(9) . .
N2 Fe1 N4 O4 -32.3(7) . .
N3 Fe1 N4 O4 167.3(8) . .
N5 Fe1 N4 O4 108.5(10) . .
N1 Fe1 N4 O4 -108.9(7) . .
N6 Fe1 N4 O4 54.8(7) . .
B1 O5 N5 C5 153.9(9) . .
B1 O5 N5 Fe1 -8.8(11) . .
N2 Fe1 N5 C5 85.3(10) . .
N3 Fe1 N5 C5 -109.2(9) . .
N4 Fe1 N5 C5 -52.5(14) . .
N1 Fe1 N5 C5 160.8(9) . .
N6 Fe1 N5 C5 3.1(9) . .
N2 Fe1 N5 O5 -114.2(7) . .
N3 Fe1 N5 O5 51.3(8) . .
N4 Fe1 N5 O5 108.0(11) . .
N1 Fe1 N5 O5 -38.7(8) . .
N6 Fe1 N5 O5 163.6(8) . .
B2 O6 N6 C6 147.1(11) . .
B2 O6 N6 Fe1 -11.4(11) . .
N2 Fe1 N6 C6 -106.8(9) . .
N3 Fe1 N6 C6 87.5(9) . .
N5 Fe1 N6 C6 4.4(9) . .
N4 Fe1 N6 C6 163.2(9) . .
N1 Fe1 N6 C6 -49.5(14) . .
N2 Fe1 N6 O6 52.1(7) . .
N3 Fe1 N6 O6 -113.6(7) . .
N5 Fe1 N6 O6 163.3(8) . .
N4 Fe1 N6 O6 -37.9(7) . .
N1 Fe1 N6 O6 109.4(10) . .
B4 O7 N7 C7 149.1(10) . .
B4 O7 N7 Fe2 -9.6(12) . .
N9 Fe2 N7 C7 -107.4(9) . .
N12 Fe2 N7 C7 89.1(10) . .
N10 Fe2 N7 C7 -48.8(14) . .
N8 Fe2 N7 C7 7.0(9) . .
N11 Fe2 N7 C7 165.5(9) . .
N9 Fe2 N7 O7 49.5(8) . .
N12 Fe2 N7 O7 -114.0(8) . .
N10 Fe2 N7 O7 108.1(10) . .
N8 Fe2 N7 O7 163.9(9) . .
N11 Fe2 N7 O7 -37.6(8) . .
B3 O8 N8 C8 156.6(10) . .
B3 O8 N8 Fe2 -4.8(12) . .
N7 Fe2 N8 C8 1.2(9) . .
N9 Fe2 N8 C8 83.2(9) . .
N12 Fe2 N8 C8 -114.1(9) . .
N10 Fe2 N8 C8 158.9(9) . .
N11 Fe2 N8 C8 -56.6(14) . .
N7 Fe2 N8 O8 162.0(8) . .
N9 Fe2 N8 O8 -116.0(7) . .
N12 Fe2 N8 O8 46.6(7) . .
N10 Fe2 N8 O8 -40.3(7) . .
N11 Fe2 N8 O8 104.2(10) . .
B4 O9 N9 C9 155.0(10) . .
B4 O9 N9 Fe2 -14.7(12) . .
N7 Fe2 N9 C9 156.9(9) . .
N12 Fe2 N9 C9 -57.9(14) . .
N10 Fe2 N9 C9 0.4(9) . .
N8 Fe2 N9 C9 81.0(9) . .
N11 Fe2 N9 C9 -115.3(9) . .
N7 Fe2 N9 O9 -34.0(8) . .
N12 Fe2 N9 O9 111.1(10) . .
N10 Fe2 N9 O9 169.5(9) . .
N8 Fe2 N9 O9 -109.9(8) . .
N11 Fe2 N9 O9 53.8(8) . .
B3 O10 N10 C10 145.2(10) . .
B3 O10 N10 Fe2 -21.0(11) . .
N7 Fe2 N10 C10 -57.4(13) . .
N9 Fe2 N10 C10 3.2(8) . .
N12 Fe2 N10 C10 160.4(9) . .
N8 Fe2 N10 C10 -111.6(9) . .
N11 Fe2 N10 C10 84.5(9) . .
N7 Fe2 N10 O10 108.7(10) . .
N9 Fe2 N10 O10 169.3(8) . .
N12 Fe2 N10 O10 -33.5(7) . .
N8 Fe2 N10 O10 54.5(7) . .
N11 Fe2 N10 O10 -109.4(7) . .
B4 O11 N11 C11 148.8(10) . .
B4 O11 N11 Fe2 -17.6(12) . .
N7 Fe2 N11 C11 -114.2(9) . .
N9 Fe2 N11 C11 158.2(9) . .
N12 Fe2 N11 C11 1.2(8) . .
N10 Fe2 N11 C11 82.3(9) . .
N8 Fe2 N11 C11 -58.2(14) . .
N7 Fe2 N11 O11 52.3(8) . .
N9 Fe2 N11 O11 -35.3(8) . .
N12 Fe2 N11 O11 167.6(8) . .
N10 Fe2 N11 O11 -111.3(7) . .
N8 Fe2 N11 O11 108.3(11) . .
B3 O12 N12 C12 153.1(10) . .
B3 O12 N12 Fe2 -14.5(11) . .
N7 Fe2 N12 O12 -109.1(8) . .
N9 Fe2 N12 O12 109.7(10) . .
N10 Fe2 N12 O12 53.0(8) . .
N8 Fe2 N12 O12 -33.1(8) . .
N11 Fe2 N12 O12 168.8(8) . .
N7 Fe2 N12 C12 83.7(9) . .
N9 Fe2 N12 C12 -57.5(13) . .
N10 Fe2 N12 C12 -114.2(8) . .
N8 Fe2 N12 C12 159.6(8) . .
N11 Fe2 N12 C12 1.6(8) . .
N1 O1 B1 F1 -169.1(9) . .
N1 O1 B1 O5 -48.1(13) . .
N1 O1 B1 O3 71.8(12) . .
N5 O5 B1 F1 -170.8(9) . .
N5 O5 B1 O1 65.3(12) . .
N5 O5 B1 O3 -58.1(11) . .
N3 O3 B1 F1 -176.1(8) . .
N3 O3 B1 O1 -53.3(13) . .
N3 O3 B1 O5 70.6(11) . .
N6 O6 B2 F2 -169.5(8) . .
N6 O6 B2 O4 68.3(13) . .
N6 O6 B2 O2 -57.6(12) . .
N4 O4 B2 F2 -173.2(9) . .
N4 O4 B2 O6 -51.6(13) . .
N4 O4 B2 O2 74.0(12) . .
N2 O2 B2 F2 -171.9(8) . .
N2 O2 B2 O6 73.1(11) . .
N2 O2 B2 O4 -55.5(12) . .
N8 O8 B3 F3 -172.3(8) . .
N8 O8 B3 O10 60.1(13) . .
N8 O8 B3 O12 -60.8(12) . .
N10 O10 B3 F3 -174.8(9) . .
N10 O10 B3 O8 -46.9(14) . .
N10 O10 B3 O12 75.2(11) . .
N12 O12 B3 F3 -170.1(9) . .
N12 O12 B3 O8 72.9(12) . .
N12 O12 B3 O10 -54.8(12) . .
N7 O7 B4 F4 -172.7(9) . .
N7 O7 B4 O11 63.5(12) . .
N7 O7 B4 O9 -56.4(13) . .
N11 O11 B4 F4 -172.9(9) . .
N11 O11 B4 O7 -48.5(13) . .
N11 O11 B4 O9 72.3(12) . .
N9 O9 B4 F4 -170.7(10) . .
N9 O9 B4 O7 70.4(12) . .
N9 O9 B4 O11 -54.0(12) . .
O1 N1 C1 C2 -171.5(9) . .
Fe1 N1 C1 C2 -9.5(13) . .
O1 N1 C1 C13 5.2(16) . .
Fe1 N1 C1 C13 167.2(7) . .
O2 N2 C2 C1 -172.2(8) . .
Fe1 N2 C2 C1 0.6(13) . .
O2 N2 C2 C19B 0.6(16) . .
Fe1 N2 C2 C19B 173.3(10) . .
O2 N2 C2 C19A 13(2) . .
Fe1 N2 C2 C19A -174.2(18) . .
N1 C1 C2 N2 5.7(14) . .
C13 C1 C2 N2 -171.0(10) . .
N1 C1 C2 C19B -166.8(12) . .
C13 C1 C2 C19B 16.5(19) . .
N1 C1 C2 C19A -179.2(18) . .
C13 C1 C2 C19A 4(2) . .
O3 N3 C3 C25 5.7(15) . .
Fe1 N3 C3 C25 169.2(8) . .
O3 N3 C3 C4 -174.1(8) . .
Fe1 N3 C3 C4 -10.5(12) . .
O4 N4 C4 C3 -175.0(8) . .
Fe1 N4 C4 C3 -14.6(12) . .
O4 N4 C4 C31 2.5(15) . .
Fe1 N4 C4 C31 163.0(8) . .
N3 C3 C4 N4 14.8(13) . .
C25 C3 C4 N4 -164.9(10) . .
N3 C3 C4 C31 -162.9(9) . .
C25 C3 C4 C31 17.4(16) . .
O5 N5 C5 C7 4.4(16) . .
Fe1 N5 C5 C7 167.0(9) . .
O5 N5 C5 C6 -171.1(8) . .
Fe1 N5 C5 C6 -8.4(13) . .
O6 N6 C6 C5 -168.8(9) . .
Fe1 N6 C6 C5 -9.8(13) . .
O6 N6 C6 N13 14.0(17) . .
Fe1 N6 C6 N13 173.0(8) . .
N5 C5 C6 N6 11.2(14) . .
C7 C5 C6 N6 -164.6(11) . .
N5 C5 C6 N13 -171.4(9) . .
C7 C5 C6 N13 12.8(16) . .
C41 N13 C6 N6 -125.0(12) . .
C37 N13 C6 N6 24.9(17) . .
C41 N13 C6 C5 58.0(14) . .
C37 N13 C6 C5 -152.1(11) . .
O7 N7 C7 C5 0.2(16) . .
Fe2 N7 C7 C5 159.5(9) . .
O7 N7 C7 C8 -171.9(8) . .
Fe2 N7 C7 C8 -12.5(13) . .
N5 C5 C7 N7 67.5(18) . .
C6 C5 C7 N7 -117.7(13) . .
N5 C5 C7 C8 -121.6(13) . .
C6 C5 C7 C8 53.2(16) . .
O8 N8 C8 N14 9.9(17) . .
Fe2 N8 C8 N14 171.7(9) . .
O8 N8 C8 C7 -169.5(8) . .
Fe2 N8 C8 C7 -7.7(12) . .
C66 N14 C8 N8 -132.6(13) . .
C70 N14 C8 N8 28.2(18) . .
C66 N14 C8 C7 46.8(15) . .
C70 N14 C8 C7 -152.4(10) . .
N7 C7 C8 N8 12.2(13) . .
C5 C7 C8 N8 -160.0(11) . .
N7 C7 C8 N14 -167.3(10) . .
C5 C7 C8 N14 20.5(17) . .
O9 N9 C9 C10 -173.6(8) . .
Fe2 N9 C9 C10 -3.4(13) . .
O9 N9 C9 C42 -0.7(16) . .
Fe2 N9 C9 C42 169.5(8) . .
O10 N10 C10 C9 -172.3(8) . .
Fe2 N10 C10 C9 -5.7(12) . .
O10 N10 C10 C48 -0.4(15) . .
Fe2 N10 C10 C48 166.1(7) . .
N9 C9 C10 N10 5.6(13) . .
C42 C9 C10 N10 -167.6(9) . .
N9 C9 C10 C48 -166.2(9) . .
C42 C9 C10 C48 20.6(16) . .
O11 N11 C11 C54 1.6(16) . .
Fe2 N11 C11 C54 168.1(7) . .
O11 N11 C11 C12 -169.9(9) . .
Fe2 N11 C11 C12 -3.4(13) . .
O12 N12 C12 C60 -5.7(15) . .
Fe2 N12 C12 C60 162.7(8) . .
O12 N12 C12 C11 -172.0(8) . .
Fe2 N12 C12 C11 -3.5(12) . .
N11 C11 C12 N12 4.3(14) . .
C54 C11 C12 N12 -167.5(9) . .
N11 C11 C12 C60 -161.8(10) . .
C54 C11 C12 C60 26.5(16) . .
N1 C1 C13 C14 -120.4(10) . .
C2 C1 C13 C14 55.8(13) . .
N1 C1 C13 C18 56.8(13) . .
C2 C1 C13 C18 -126.9(10) . .
C18 C13 C14 C15 0.0 . .
C1 C13 C14 C15 177.2(9) . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C13 0.0 . .
C14 C13 C18 C17 0.0 . .
C1 C13 C18 C17 -177.2(9) . .
N3 C3 C25 C26 41.2(14) . .
C4 C3 C25 C26 -139.1(9) . .
N3 C3 C25 C30 -143.5(10) . .
C4 C3 C25 C30 36.2(13) . .
C30 C25 C26 C27 0.0 . .
C3 C25 C26 C27 175.2(8) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
C3 C25 C30 C29 -175.3(8) . .
N4 C4 C31 C32 -139.1(10) . .
C3 C4 C31 C32 38.1(12) . .
N4 C4 C31 C36 39.8(14) . .
C3 C4 C31 C36 -142.9(9) . .
C36 C31 C32 C33 0.0 . .
C4 C31 C32 C33 178.9(8) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
C4 C31 C36 C35 -178.9(8) . .
C41 N13 C37 C38 -57.6(14) . .
C6 N13 C37 C38 153.0(10) . .
N13 C37 C38 C39 55.5(14) . .
C37 C38 C39 C40 -58.2(14) . .
C38 C39 C40 C41 59.4(15) . .
C6 N13 C41 C40 -151.5(10) . .
C37 N13 C41 C40 59.1(14) . .
C39 C40 C41 N13 -55.8(14) . .
N9 C9 C42 C43 45.9(13) . .
C10 C9 C42 C43 -142.2(9) . .
N9 C9 C42 C47 -137.5(10) . .
C10 C9 C42 C47 34.5(13) . .
C47 C42 C43 C44 0.0 . .
C9 C42 C43 C44 176.7(8) . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C42 0.0 . .
C43 C42 C47 C46 0.0 . .
C9 C42 C47 C46 -176.6(8) . .
N10 C10 C48 C49 -134.5(9) . .
C9 C10 C48 C49 36.4(13) . .
N10 C10 C48 C53 45.4(13) . .
C9 C10 C48 C53 -143.8(9) . .
C53 C48 C49 C50 0.0 . .
C10 C48 C49 C50 179.8(8) . .
C48 C49 C50 C51 0.0 . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C51 C52 C53 C48 0.0 . .
C49 C48 C53 C52 0.0 . .
C10 C48 C53 C52 -179.8(8) . .
N11 C11 C54 C55 46.9(13) . .
C12 C11 C54 C55 -142.3(9) . .
N11 C11 C54 C59 -129.2(10) . .
C12 C11 C54 C59 41.6(12) . .
C59 C54 C55 C56 0.0 . .
C11 C54 C55 C56 -176.1(8) . .
C54 C55 C56 C57 0.0 . .
C55 C56 C57 C58 0.0 . .
C56 C57 C58 C59 0.0 . .
C57 C58 C59 C54 0.0 . .
C55 C54 C59 C58 0.0 . .
C11 C54 C59 C58 176.0(8) . .
N12 C12 C60 C61 48.9(13) . .
C11 C12 C60 C61 -147.0(9) . .
N12 C12 C60 C65 -128.2(9) . .
C11 C12 C60 C65 35.9(13) . .
C65 C60 C61 C62 0.0 . .
C12 C60 C61 C62 -177.1(8) . .
C60 C61 C62 C63 0.0 . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C65 0.0 . .
C63 C64 C65 C60 0.0 . .
C61 C60 C65 C64 0.0 . .
C12 C60 C65 C64 177.1(8) . .
C8 N14 C66 C67 -142.8(11) . .
C70 N14 C66 C67 56.2(14) . .
N14 C66 C67 C68 -57.6(14) . .
C66 C67 C68 C69 60.5(15) . .
C67 C68 C69 C70 -61.6(15) . .
C8 N14 C70 C69 145.9(10) . .
C66 N14 C70 C69 -52.3(14) . .
C68 C69 C70 N14 55.6(14) . .
N2 C2 C19A C20A -129.9(18) . .
C1 C2 C19A C20A 56(2) . .
C19B C2 C19A C20A -58(8) . .
N2 C2 C19A C24A 44(3) . .
C1 C2 C19A C24A -129.7(17) . .
C19B C2 C19A C24A 116(9) . .
C24A C19A C20A C21A 0.0 . .
C2 C19A C20A C21A 174(3) . .
C19A C20A C21A C22A 0.0 . .
C20A C21A C22A C23A 0.0 . .
C21A C22A C23A C24A 0.0 . .
C22A C23A C24A C19A 0.0 . .
C20A C19A C24A C23A 0.0 . .
C2 C19A C24A C23A -174(3) . .
N2 C2 C19B C20B -94.1(14) . .
C1 C2 C19B C20B 77.2(16) . .
C19A C2 C19B C20B 150(9) . .
N2 C2 C19B C24B 86.4(14) . .
C1 C2 C19B C24B -102.3(13) . .
C19A C2 C19B C24B -29(8) . .
C24B C19B C20B C21B 0.0 . .
C2 C19B C20B C21B -179.5(13) . .
C19B C20B C21B C22B 0.0 . .
C20B C21B C22B C23B 0.0 . .
C21B C22B C23B C24B 0.0 . .
C22B C23B C24B C19B 0.0 . .
C20B C19B C24B C23B 0.0 . .
C2 C19B C24B C23B 179.5(12) . .
C6S C1S C2S C3S 0.0 . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C12S C7S C8S C9S 0.0 . .
C7S C8S C9S C10S 0.0 . .
C8S C9S C10S C11S 0.0 . .
C9S C10S C11S C12S 0.0 . .
C10S C11S C12S C7S 0.0 . .
C8S C7S C12S C11S 0.0 . .
C18S C13S C14S C15S 0.0 . .
C13S C14S C15S C16S 0.0 . .
C14S C15S C16S C17S 0.0 . .
C15S C16S C17S C18S 0.0 . .
C16S C17S C18S C13S 0.0 . .
C14S C13S C18S C17S 0.0 . .
C24S C19S C20S C21S 0.0 . .
C19S C20S C21S C22S 0.0 . .
C20S C21S C22S C23S 0.0 . .
C21S C22S C23S C24S 0.0 . .
C22S C23S C24S C19S 0.0 . .
C20S C19S C24S C23S 0.0 . .
C30S C25S C26S C27S 0.0 . .
C25S C26S C27S C28S 0.0 . .
C26S C27S C28S C29S 0.0 . .
C27S C28S C29S C30S 0.0 . .
C28S C29S C30S C25S 0.0 . .
C26S C25S C30S C29S 0.0 . .
C36S C31S C32S C33S 0.0 . .
C31S C32S C33S C34S 0.0 . .
C32S C33S C34S C35S 0.0 . .
C33S C34S C35S C36S 0.0 . .
C34S C35S C36S C31S 0.0 . .
C32S C31S C36S C35S 0.0 . .
C39S C37S C38S C39S -3(3) 2_776 .
C37S C38S C39S C37S 3(3) . 2_776
