#------------------------------------------------------------------------------
#$Date: 2020-07-22 04:05:26 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558651.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_1558651
loop_
_publ_author_name
'Chakarawet, Khetpakorn'
'Harris, T. David'
'Long, Jeffrey R.'
_publ_section_title
;
 Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong
 magnetic exchange giving rise to slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03078C
_journal_year                    2020
_chemical_formula_moiety         '2(C15 H32 Fe N4 O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 F60 Fe2 N8 O3'
_chemical_formula_weight         2791.86
_chemical_name_systematic        '[(FeMe6tren)2(C6H4O2)][B(C6F5)4]3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.788(6)
_cell_length_b                   22.494(5)
_cell_length_c                   19.436(5)
_cell_measurement_reflns_used    3157
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.001
_cell_measurement_theta_min      2.475
_cell_volume                     10969(4)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            146345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.462
_diffrn_reflns_theta_max         24.462
_diffrn_reflns_theta_min         1.247
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8205.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    'dark green'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5588
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1795
_refine_ls_number_reflns         16841
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0445
_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)+(0.0389P)²+24.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13074
_reflns_number_total             16841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03078c2.cif
_cod_data_source_block           kjc184sa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10970(4)
_cod_database_code               1558651
_shelx_shelxl_version_number     2014/7
_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   0.984
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N6, N5, N7, N8, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, N5A, N7A, N8A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A,
  C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N5A)=Sof(N7A)=Sof(N8A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N5)=Sof(N7)=Sof(N8)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B),
 C27(H27A,H27B), C28(H28A,H28B), C19A(H19C,H19D), C20A(H20C,H20D), C23A(H23C,
 H23D), C24A(H24C,H24D), C27A(H27C,H27D), C28A(H28C,H28D), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C1S(H1SA,
 H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38748(2) 0.50567(2) 0.61246(3) 0.02435(12) Uani 1 1 d . . . . .
O1 O 0.45117(10) 0.47756(11) 0.59731(14) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.32041(12) 0.53143(13) 0.64679(16) 0.0277(7) Uani 1 1 d . . . . .
N2 N 0.35977(12) 0.58246(12) 0.54110(16) 0.0264(7) Uani 1 1 d . . . . .
N3 N 0.43261(12) 0.52498(13) 0.72760(16) 0.0288(7) Uani 1 1 d . . . . .
N4 N 0.33920(12) 0.42611(12) 0.57510(16) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.47425(15) 0.48868(15) 0.5505(2) 0.0297(9) Uani 1 1 d . . . . .
C2 C 0.45586(16) 0.46251(16) 0.4798(2) 0.0340(9) Uani 1 1 d . . . . .
H2 H 0.4258 0.4368 0.4663 0.041 Uiso 1 1 calc R . . . .
C3 C 0.51933(16) 0.52625(16) 0.5693(2) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.5325 0.5439 0.6167 0.039 Uiso 1 1 calc R . . . .
C4 C 0.30210(16) 0.59143(15) 0.6165(2) 0.0307(9) Uani 1 1 d . . . . .
H4A H 0.3243 0.6221 0.6498 0.037 Uiso 1 1 calc R . . . .
H4B H 0.2647 0.5974 0.6132 0.037 Uiso 1 1 calc R . . . .
C5 C 0.30603(15) 0.59809(17) 0.5407(2) 0.0331(9) Uani 1 1 d . . . . .
H5A H 0.2793 0.5720 0.5056 0.040 Uiso 1 1 calc R . . . .
H5B H 0.2978 0.6397 0.5239 0.040 Uiso 1 1 calc R . . . .
C6 C 0.39814(16) 0.63099(15) 0.5738(2) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.4337 0.6191 0.5753 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.3991 0.6390 0.6238 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.3870 0.6670 0.5439 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.35749(16) 0.57483(17) 0.4643(2) 0.0343(9) Uani 1 1 d . . . . .
H7A H 0.3930 0.5643 0.4641 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.3458 0.6121 0.4373 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.3323 0.5431 0.4408 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.34035(16) 0.53156(18) 0.7282(2) 0.0345(9) Uani 1 1 d . . . . .
H8A H 0.3402 0.4905 0.7465 0.041 Uiso 1 1 calc R . . . .
H8B H 0.3166 0.5560 0.7459 0.041 Uiso 1 1 calc R . . . .
C9 C 0.39642(16) 0.55645(17) 0.7577(2) 0.0340(9) Uani 1 1 d . . . . .
H9A H 0.3955 0.5992 0.7449 0.041 Uiso 1 1 calc R . . . .
H9B H 0.4104 0.5531 0.8119 0.041 Uiso 1 1 calc R . . . .
C10 C 0.44823(17) 0.46615(16) 0.7637(2) 0.0364(9) Uani 1 1 d . . . . .
H10A H 0.4162 0.4427 0.7579 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.4684 0.4720 0.8161 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.4704 0.4450 0.7409 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.48231(16) 0.55992(18) 0.7435(2) 0.0382(10) Uani 1 1 d . . . . .
H11A H 0.5072 0.5381 0.7260 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.4986 0.5664 0.7966 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.4740 0.5984 0.7184 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.27755(15) 0.48618(16) 0.6164(2) 0.0323(9) Uani 1 1 d . . . . .
H12A H 0.2551 0.4974 0.5657 0.039 Uiso 1 1 calc R . . . .
H12B H 0.2546 0.4851 0.6467 0.039 Uiso 1 1 calc R . . . .
C13 C 0.30131(15) 0.42540(16) 0.6158(2) 0.0305(8) Uani 1 1 d . . . . .
H13A H 0.3202 0.4122 0.6669 0.037 Uiso 1 1 calc R . . . .
H13B H 0.2724 0.3966 0.5923 0.037 Uiso 1 1 calc R . . . .
C14 C 0.30986(16) 0.42631(17) 0.4945(2) 0.0353(9) Uani 1 1 d . . . . .
H14A H 0.2869 0.4615 0.4811 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.2879 0.3904 0.4806 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.3354 0.4272 0.4687 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.37259(17) 0.37171(16) 0.5935(2) 0.0368(9) Uani 1 1 d . . . . .
H15A H 0.3977 0.3721 0.5669 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.3497 0.3365 0.5791 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.3924 0.3706 0.6465 0.055 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.93198(2) 0.48931(2) 1.17563(3) 0.02819(13) Uani 1 1 d . . . . .
O2 O 0.97658(11) 0.46674(12) 1.11927(14) 0.0377(6) Uani 1 1 d . . . . .
N6 N 0.99751(12) 0.49053(13) 1.28017(17) 0.0317(7) Uani 1 1 d . U . . .
C16 C 0.98746(15) 0.48314(16) 1.0621(2) 0.0312(9) Uani 1 1 d . . . . .
C17 C 0.95271(16) 0.46959(17) 0.9900(2) 0.0359(9) Uani 1 1 d . . . . .
H17 H 0.9206 0.4486 0.9834 0.043 Uiso 1 1 calc R . . . .
C18 C 1.03554(15) 0.51394(16) 1.0699(2) 0.0314(9) Uani 1 1 d . . . . .
H18 H 1.0597 0.5231 1.1177 0.038 Uiso 1 1 calc R . . . .
N5 N 0.8848(4) 0.5002(4) 1.2546(5) 0.023(2) Uani 0.498(4) 1 d . U P A 1
N7 N 0.8862(4) 0.4047(5) 1.1564(6) 0.025(2) Uani 0.498(4) 1 d . U P A 1
N8 N 0.8927(4) 0.5709(5) 1.1378(5) 0.025(2) Uani 0.498(4) 1 d . U P A 1
C19 C 0.9228(9) 0.5169(12) 1.3282(12) 0.032(4) Uani 0.498(4) 1 d . U P A 1
H19A H 0.9073 0.5068 1.3661 0.038 Uiso 0.498(4) 1 calc R . P A 1
H19B H 0.9290 0.5603 1.3300 0.038 Uiso 0.498(4) 1 calc R . P A 1
C20 C 0.9757(3) 0.4841(4) 1.3446(4) 0.0280(17) Uani 0.498(4) 1 d . U P A 1
H20A H 0.9706 0.4415 1.3529 0.034 Uiso 0.498(4) 1 calc R . P A 1
H20B H 1.0022 0.5004 1.3901 0.034 Uiso 0.498(4) 1 calc R . P A 1
C21 C 1.0237(3) 0.5532(3) 1.2938(4) 0.0326(19) Uani 0.498(4) 1 d . U P A 1
H21A H 1.0383 0.5622 1.2553 0.049 Uiso 0.498(4) 1 calc GR . P A 1
H21B H 1.0524 0.5539 1.3419 0.049 Uiso 0.498(4) 1 calc GR . P A 1
H21C H 0.9968 0.5831 1.2929 0.049 Uiso 0.498(4) 1 calc GR . P A 1
C22 C 1.0402(3) 0.4485(3) 1.2925(4) 0.0334(18) Uani 0.498(4) 1 d . U P A 1
H22A H 1.0268 0.4082 1.2943 0.050 Uiso 0.498(4) 1 calc GR . P A 1
H22B H 1.0686 0.4575 1.3393 0.050 Uiso 0.498(4) 1 calc GR . P A 1
H22C H 1.0543 0.4512 1.2525 0.050 Uiso 0.498(4) 1 calc GR . P A 1
C23 C 0.8582(3) 0.4429(3) 1.2571(4) 0.0274(17) Uani 0.498(4) 1 d . U P A 1
H23A H 0.8263 0.4502 1.2704 0.033 Uiso 0.498(4) 1 calc R . P A 1
H23B H 0.8828 0.4171 1.2953 0.033 Uiso 0.498(4) 1 calc R . P A 1
C24 C 0.8417(7) 0.4116(7) 1.1825(8) 0.026(3) Uani 0.498(4) 1 d . U P A 1
H24A H 0.8271 0.3719 1.1867 0.032 Uiso 0.498(4) 1 calc R . P A 1
H24B H 0.8132 0.4348 1.1461 0.032 Uiso 0.498(4) 1 calc R . P A 1
C25 C 0.9229(4) 0.3562(3) 1.1978(5) 0.0350(19) Uani 0.498(4) 1 d . U P A 1
H25A H 0.9530 0.3529 1.1803 0.052 Uiso 0.498(4) 1 calc GR . P A 1
H25B H 0.9035 0.3184 1.1897 0.052 Uiso 0.498(4) 1 calc GR . P A 1
H25C H 0.9363 0.3656 1.2503 0.052 Uiso 0.498(4) 1 calc GR . P A 1
C26 C 0.8659(3) 0.3890(4) 1.0778(4) 0.037(2) Uani 0.498(4) 1 d . U P A 1
H26A H 0.8435 0.4214 1.0496 0.056 Uiso 0.498(4) 1 calc GR . P A 1
H26B H 0.8448 0.3525 1.0706 0.056 Uiso 0.498(4) 1 calc GR . P A 1
H26C H 0.8960 0.3828 1.0609 0.056 Uiso 0.498(4) 1 calc GR . P A 1
C27 C 0.8454(3) 0.5466(3) 1.2226(4) 0.0270(17) Uani 0.498(4) 1 d . U P A 1
H27A H 0.8332 0.5637 1.2610 0.032 Uiso 0.498(4) 1 calc R . P A 1
H27B H 0.8141 0.5293 1.1838 0.032 Uiso 0.498(4) 1 calc R . P A 1
C28 C 0.8699(3) 0.5959(4) 1.1896(6) 0.025(2) Uani 0.498(4) 1 d . U P A 1
H28A H 0.8420 0.6252 1.1641 0.030 Uiso 0.498(4) 1 calc R . P A 1
H28B H 0.8980 0.6167 1.2295 0.030 Uiso 0.498(4) 1 calc R . P A 1
C29 C 0.8503(3) 0.5569(3) 1.0661(4) 0.0312(18) Uani 0.498(4) 1 d . U P A 1
H29A H 0.8664 0.5376 1.0336 0.047 Uiso 0.498(4) 1 calc GR . P A 1
H29B H 0.8326 0.5937 1.0432 0.047 Uiso 0.498(4) 1 calc GR . P A 1
H29C H 0.8241 0.5301 1.0742 0.047 Uiso 0.498(4) 1 calc GR . P A 1
C30 C 0.9291(5) 0.6151(6) 1.1232(6) 0.036(3) Uani 0.498(4) 1 d . U P A 1
H30A H 0.9573 0.6257 1.1694 0.054 Uiso 0.498(4) 1 calc GR . P A 1
H30B H 0.9089 0.6508 1.1010 0.054 Uiso 0.498(4) 1 calc GR . P A 1
H30C H 0.9451 0.5978 1.0894 0.054 Uiso 0.498(4) 1 calc GR . P A 1
N5A N 0.8877(4) 0.5204(4) 1.2400(5) 0.026(2) Uani 0.502(4) 1 d . U P A 2
N7A N 0.8741(5) 0.4219(5) 1.1437(6) 0.029(2) Uani 0.502(4) 1 d . U P A 2
N8A N 0.9053(4) 0.5778(5) 1.1214(5) 0.024(2) Uani 0.502(4) 1 d . U P A 2
C19A C 0.9217(9) 0.5083(10) 1.3173(10) 0.025(3) Uani 0.502(4) 1 d . U P A 2
H19C H 0.9174 0.4662 1.3292 0.030 Uiso 0.502(4) 1 calc R . P A 2
H19D H 0.9101 0.5336 1.3505 0.030 Uiso 0.502(4) 1 calc R . P A 2
C20A C 0.9796(3) 0.5203(4) 1.3297(4) 0.0342(18) Uani 0.502(4) 1 d . U P A 2
H20C H 0.9847 0.5636 1.3254 0.041 Uiso 0.502(4) 1 calc R . P A 2
H20D H 1.0015 0.5081 1.3802 0.041 Uiso 0.502(4) 1 calc R . P A 2
C21A C 1.0484(3) 0.5104(4) 1.2761(4) 0.040(2) Uani 0.502(4) 1 d . U P A 2
H21D H 1.0577 0.4857 1.2408 0.059 Uiso 0.502(4) 1 calc GR . P A 2
H21E H 1.0763 0.5068 1.3247 0.059 Uiso 0.502(4) 1 calc GR . P A 2
H21F H 1.0454 0.5520 1.2602 0.059 Uiso 0.502(4) 1 calc GR . P A 2
C22A C 1.0040(3) 0.4231(3) 1.2935(4) 0.0345(19) Uani 0.502(4) 1 d . U P A 2
H22D H 0.9711 0.4066 1.2970 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H22E H 1.0337 0.4155 1.3394 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H22F H 1.0114 0.4042 1.2526 0.052 Uiso 0.502(4) 1 calc GR . P A 2
C23A C 0.8372(3) 0.4852(3) 1.2186(4) 0.0283(17) Uani 0.502(4) 1 d . U P A 2
H23C H 0.8102 0.5034 1.1750 0.034 Uiso 0.502(4) 1 calc R . P A 2
H23D H 0.8230 0.4857 1.2593 0.034 Uiso 0.502(4) 1 calc R . P A 2
C24A C 0.8471(6) 0.4219(6) 1.2016(8) 0.026(3) Uani 0.502(4) 1 d . U P A 2
H24C H 0.8129 0.4000 1.1827 0.031 Uiso 0.502(4) 1 calc R . P A 2
H24D H 0.8703 0.4019 1.2468 0.031 Uiso 0.502(4) 1 calc R . P A 2
C25A C 0.8952(3) 0.3615(4) 1.1412(5) 0.036(2) Uani 0.502(4) 1 d . U P A 2
H25D H 0.9165 0.3615 1.1093 0.054 Uiso 0.502(4) 1 calc GR . P A 2
H25E H 0.8655 0.3335 1.1218 0.054 Uiso 0.502(4) 1 calc GR . P A 2
H25F H 0.9175 0.3493 1.1909 0.054 Uiso 0.502(4) 1 calc GR . P A 2
C26A C 0.8334(3) 0.4344(4) 1.0694(4) 0.0348(19) Uani 0.502(4) 1 d . U P A 2
H26D H 0.8166 0.4730 1.0702 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H26E H 0.8062 0.4032 1.0567 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H26F H 0.8509 0.4352 1.0327 0.052 Uiso 0.502(4) 1 calc GR . P A 2
C27A C 0.8747(4) 0.5848(4) 1.2273(5) 0.028(2) Uani 0.502(4) 1 d . U P A 2
H27C H 0.9054 0.6089 1.2580 0.033 Uiso 0.502(4) 1 calc R . P A 2
H27D H 0.8437 0.5944 1.2416 0.033 Uiso 0.502(4) 1 calc R . P A 2
C28A C 0.8623(3) 0.6000(4) 1.1475(5) 0.0259(18) Uani 0.502(4) 1 d . U P A 2
H28C H 0.8278 0.5819 1.1176 0.031 Uiso 0.502(4) 1 calc R . P A 2
H28D H 0.8590 0.6437 1.1410 0.031 Uiso 0.502(4) 1 calc R . P A 2
C29A C 0.8846(3) 0.5807(3) 1.0397(4) 0.0324(18) Uani 0.502(4) 1 d . U P A 2
H29D H 0.9129 0.5696 1.0212 0.049 Uiso 0.502(4) 1 calc GR . P A 2
H29E H 0.8725 0.6212 1.0240 0.049 Uiso 0.502(4) 1 calc GR . P A 2
H29F H 0.8546 0.5531 1.0202 0.049 Uiso 0.502(4) 1 calc GR . P A 2
C30A C 0.9525(4) 0.6172(5) 1.1475(6) 0.032(3) Uani 0.502(4) 1 d . U P A 2
H30D H 0.9672 0.6166 1.2013 0.048 Uiso 0.502(4) 1 calc GR . P A 2
H30E H 0.9420 0.6578 1.1305 0.048 Uiso 0.502(4) 1 calc GR . P A 2
H30F H 0.9795 0.6031 1.1280 0.048 Uiso 0.502(4) 1 calc GR . P A 2
F102 F 1.03430(9) 0.17277(8) 1.14837(11) 0.0335(5) Uani 1 1 d . . . . .
F103 F 1.08598(9) 0.22706(9) 1.27535(11) 0.0377(5) Uani 1 1 d . . . . .
F104 F 1.11347(9) 0.34408(9) 1.27760(11) 0.0376(5) Uani 1 1 d . . . . .
F105 F 1.08986(9) 0.40398(9) 1.14856(12) 0.0374(5) Uani 1 1 d . . . . .
F106 F 1.03541(9) 0.35280(9) 1.02178(11) 0.0340(5) Uani 1 1 d . . . . .
F112 F 1.08877(8) 0.26015(9) 0.96867(11) 0.0331(5) Uani 1 1 d . . . . .
F113 F 1.16665(9) 0.19486(10) 0.95127(13) 0.0418(6) Uani 1 1 d . . . . .
F114 F 1.16893(9) 0.07485(10) 0.97203(13) 0.0433(6) Uani 1 1 d . . . . .
F115 F 1.08974(9) 0.02193(9) 1.00701(12) 0.0379(5) Uani 1 1 d . . . . .
F116 F 1.01261(8) 0.08496(9) 1.02559(11) 0.0327(5) Uani 1 1 d . . . . .
F122 F 0.93750(9) 0.13012(9) 0.90308(12) 0.0376(5) Uani 1 1 d . . . . .
F123 F 0.85254(10) 0.07047(11) 0.90825(16) 0.0594(8) Uani 1 1 d . . . . .
F124 F 0.81148(10) 0.09520(17) 1.01451(18) 0.0866(11) Uani 1 1 d . . . . .
F125 F 0.85261(10) 0.18741(18) 1.10916(15) 0.0827(11) Uani 1 1 d . . . . .
F126 F 0.93733(10) 0.24547(12) 1.10618(12) 0.0480(6) Uani 1 1 d . . . . .
F92B F 0.92548(9) 0.31822(10) 0.99303(11) 0.0385(5) Uani 1 1 d . . . . .
F93B F 0.87134(9) 0.38373(9) 0.87697(12) 0.0380(5) Uani 1 1 d . . . . .
F94B F 0.88873(9) 0.37132(10) 0.74838(12) 0.0409(6) Uani 1 1 d . . . . .
F95B F 0.95881(10) 0.28686(12) 0.73746(12) 0.0489(6) Uani 1 1 d . . . . .
F96B F 1.00638(9) 0.21477(9) 0.84705(11) 0.0358(5) Uani 1 1 d . . . . .
C101 C 1.03006(15) 0.26008(16) 1.0777(2) 0.0273(8) Uani 1 1 d . . . . .
C102 C 1.04609(15) 0.23145(15) 1.1454(2) 0.0285(8) Uani 1 1 d . . . . .
C103 C 1.07318(15) 0.25788(16) 1.2118(2) 0.0305(9) Uani 1 1 d . . . . .
C104 C 1.08715(15) 0.31691(16) 1.2133(2) 0.0309(9) Uani 1 1 d . . . . .
C105 C 1.07429(15) 0.34686(15) 1.1480(2) 0.0297(8) Uani 1 1 d . . . . .
C106 C 1.04638(15) 0.31880(16) 1.0829(2) 0.0296(8) Uani 1 1 d . . . . .
C111 C 1.04474(14) 0.17677(15) 0.99461(18) 0.0254(8) Uani 1 1 d . . . . .
C112 C 1.08700(15) 0.20060(16) 0.97794(19) 0.0279(8) Uani 1 1 d . . . . .
C113 C 1.12818(15) 0.16819(17) 0.9698(2) 0.0312(9) Uani 1 1 d . . . . .
C114 C 1.12932(15) 0.10800(17) 0.9794(2) 0.0318(9) Uani 1 1 d . . . . .
C115 C 1.08948(15) 0.08173(16) 0.99778(19) 0.0292(8) Uani 1 1 d . . . . .
C116 C 1.04901(14) 0.11584(16) 1.00550(19) 0.0263(8) Uani 1 1 d . . . . .
C121 C 0.94565(15) 0.18716(17) 1.0088(2) 0.0313(9) Uani 1 1 d . . . . .
C122 C 0.91944(15) 0.14381(17) 0.9585(2) 0.0352(9) Uani 1 1 d . . . . .
C123 C 0.87564(17) 0.11204(19) 0.9590(3) 0.0471(12) Uani 1 1 d . . . . .
C124 C 0.85456(18) 0.1259(3) 1.0129(3) 0.0590(15) Uani 1 1 d . . . . .
C125 C 0.87560(17) 0.1713(3) 1.0607(3) 0.0552(14) Uani 1 1 d . . . . .
C126 C 0.91982(16) 0.2005(2) 1.0572(2) 0.0420(11) Uani 1 1 d . . . . .
C91B C 0.97071(14) 0.26369(15) 0.92866(19) 0.0251(8) Uani 1 1 d . . . . .
C92B C 0.93463(15) 0.30772(16) 0.92971(19) 0.0282(8) Uani 1 1 d . . . . .
C93B C 0.90642(15) 0.34305(15) 0.8713(2) 0.0293(8) Uani 1 1 d . . . . .
C94B C 0.91467(15) 0.33606(16) 0.8061(2) 0.0309(9) Uani 1 1 d . . . . .
C95B C 0.94947(16) 0.29354(17) 0.80060(19) 0.0318(9) Uani 1 1 d . . . . .
C96B C 0.97536(15) 0.25791(15) 0.86012(19) 0.0274(8) Uani 1 1 d . . . . .
B3 B 0.99783(18) 0.22185(18) 1.0021(2) 0.0270(9) Uani 1 1 d . . . . .
F12B F 0.28887(8) 0.28777(8) 0.36337(11) 0.0316(5) Uani 1 1 d . . . . .
F13B F 0.21116(9) 0.32384(9) 0.24206(12) 0.0386(5) Uani 1 1 d . . . . .
F14B F 0.16235(8) 0.24521(10) 0.13234(11) 0.0376(5) Uani 1 1 d . . . . .
F15B F 0.19394(8) 0.12912(10) 0.14717(11) 0.0357(5) Uani 1 1 d . . . . .
F16B F 0.27146(8) 0.09226(8) 0.26543(10) 0.0286(5) Uani 1 1 d . . . . .
F22B F 0.26135(8) 0.08504(9) 0.40500(11) 0.0340(5) Uani 1 1 d . . . . .
F23B F 0.27527(9) -0.03100(10) 0.43155(13) 0.0473(6) Uani 1 1 d . . . . .
F24B F 0.37162(10) -0.08265(9) 0.45196(14) 0.0518(7) Uani 1 1 d . . . . .
F25B F 0.45342(9) -0.01426(9) 0.44434(12) 0.0399(5) Uani 1 1 d . . . . .
F26B F 0.44124(8) 0.10064(8) 0.41851(11) 0.0291(5) Uani 1 1 d . . . . .
F32B F 0.37581(8) 0.14326(8) 0.28009(10) 0.0275(5) Uani 1 1 d . . . . .
F33B F 0.45174(8) 0.19699(9) 0.24360(11) 0.0306(5) Uani 1 1 d . . . . .
F34B F 0.49962(8) 0.29796(9) 0.31631(11) 0.0308(5) Uani 1 1 d . . . . .
F35B F 0.47092(8) 0.34006(8) 0.42742(11) 0.0332(5) Uani 1 1 d . . . . .
F36B F 0.39653(8) 0.28720(8) 0.46599(10) 0.0265(4) Uani 1 1 d . . . . .
F42B F 0.42261(8) 0.16650(9) 0.53367(11) 0.0290(5) Uani 1 1 d . . . . .
F43B F 0.42134(8) 0.18847(9) 0.66771(11) 0.0355(5) Uani 1 1 d . . . . .
F44B F 0.32961(9) 0.22595(10) 0.68561(11) 0.0397(5) Uani 1 1 d . . . . .
F45B F 0.23924(9) 0.23569(10) 0.56666(12) 0.0410(6) Uani 1 1 d . . . . .
F46B F 0.23860(8) 0.21142(9) 0.43259(11) 0.0335(5) Uani 1 1 d . . . . .
C11B C 0.28400(14) 0.18811(15) 0.32311(19) 0.0242(8) Uani 1 1 d . . . . .
C12B C 0.26579(14) 0.24612(16) 0.31096(19) 0.0264(8) Uani 1 1 d . . . . .
C13B C 0.22592(15) 0.26639(16) 0.2494(2) 0.0301(8) Uani 1 1 d . . . . .
C14B C 0.20125(14) 0.22697(17) 0.19339(19) 0.0301(8) Uani 1 1 d . . . . .
C15B C 0.21734(14) 0.16879(17) 0.20150(19) 0.0285(8) Uani 1 1 d . . . . .
C16B C 0.25788(14) 0.15089(15) 0.26445(19) 0.0263(8) Uani 1 1 d . . . . .
C21B C 0.34966(14) 0.09956(15) 0.40738(19) 0.0262(8) Uani 1 1 d . . . . .
C22B C 0.31020(15) 0.06239(16) 0.41389(19) 0.0286(8) Uani 1 1 d . . . . .
C23B C 0.31659(16) 0.00225(17) 0.4279(2) 0.0340(9) Uani 1 1 d . . . . .
C24B C 0.36463(17) -0.02382(16) 0.4388(2) 0.0364(10) Uani 1 1 d . . . . .
C25B C 0.40579(15) 0.01051(16) 0.4340(2) 0.0302(8) Uani 1 1 d . . . . .
C26B C 0.39768(14) 0.07096(15) 0.41991(18) 0.0259(8) Uani 1 1 d . . . . .
C31B C 0.38425(14) 0.20909(14) 0.37807(18) 0.0223(7) Uani 1 1 d . . . . .
C32B C 0.39987(14) 0.19166(14) 0.32042(19) 0.0242(8) Uani 1 1 d . . . . .
C33B C 0.43844(14) 0.21867(15) 0.29931(18) 0.0244(8) Uani 1 1 d . . . . .
C34B C 0.46255(14) 0.26890(15) 0.33567(19) 0.0254(8) Uani 1 1 d . . . . .
C35B C 0.44764(14) 0.29021(14) 0.39178(19) 0.0253(8) Uani 1 1 d . . . . .
C36B C 0.40936(14) 0.26124(14) 0.41156(18) 0.0234(8) Uani 1 1 d . . . . .
C41B C 0.33182(14) 0.19108(15) 0.47515(19) 0.0241(8) Uani 1 1 d . . . . .
C42B C 0.37621(14) 0.18495(15) 0.53864(19) 0.0252(8) Uani 1 1 d . . . . .
C43B C 0.37679(15) 0.19627(15) 0.60908(19) 0.0271(8) Uani 1 1 d . . . . .
C44B C 0.33057(16) 0.21444(15) 0.61787(19) 0.0300(9) Uani 1 1 d . . . . .
C45B C 0.28497(15) 0.21971(16) 0.5578(2) 0.0302(9) Uani 1 1 d . . . . .
C46B C 0.28606(14) 0.20747(15) 0.48794(19) 0.0269(8) Uani 1 1 d . . . . .
B1 B 0.33741(16) 0.17212(17) 0.3961(2) 0.0250(9) Uani 1 1 d . . . . .
F52B F 0.77004(8) 0.40843(9) 0.87512(11) 0.0306(5) Uani 1 1 d . . . . .
F53B F 0.78241(9) 0.52053(9) 0.91577(12) 0.0395(5) Uani 1 1 d . . . . .
F54B F 0.69963(10) 0.58555(9) 0.92405(13) 0.0470(6) Uani 1 1 d . . . . .
F55B F 0.60114(10) 0.53450(10) 0.88861(13) 0.0468(6) Uani 1 1 d . . . . .
F56B F 0.58711(8) 0.42061(9) 0.84741(12) 0.0372(5) Uani 1 1 d . . . . .
F62B F 0.59878(8) 0.41688(8) 0.71002(11) 0.0325(5) Uani 1 1 d . . . . .
F63B F 0.52395(9) 0.37806(9) 0.58972(12) 0.0405(6) Uani 1 1 d . . . . .
F64B F 0.49309(8) 0.26269(9) 0.57481(11) 0.0374(5) Uani 1 1 d . . . . .
F65B F 0.54438(9) 0.18333(8) 0.68280(11) 0.0344(5) Uani 1 1 d . . . . .
F66B F 0.62276(8) 0.21949(8) 0.80244(11) 0.0315(5) Uani 1 1 d . . . . .
F72B F 0.70232(8) 0.38071(8) 0.72462(11) 0.0305(5) Uani 1 1 d . . . . .
F73B F 0.77385(9) 0.33515(10) 0.67381(12) 0.0400(5) Uani 1 1 d . . . . .
F74B F 0.82856(9) 0.23360(10) 0.73557(13) 0.0424(6) Uani 1 1 d . . . . .
F75B F 0.80404(9) 0.17746(10) 0.84269(13) 0.0460(6) Uani 1 1 d . . . . .
F76B F 0.73381(9) 0.22247(8) 0.89614(11) 0.0351(5) Uani 1 1 d . . . . .
F82B F 0.75458(8) 0.32664(9) 0.97640(11) 0.0337(5) Uani 1 1 d . . . . .
F83B F 0.75073(9) 0.29942(10) 1.10753(12) 0.0444(6) Uani 1 1 d . . . . .
F84B F 0.65627(10) 0.26981(11) 1.12281(12) 0.0502(6) Uani 1 1 d . . . . .
F85B F 0.56554(9) 0.26995(10) 1.00162(12) 0.0441(6) Uani 1 1 d . . . . .
F86B F 0.56786(8) 0.29838(10) 0.87120(11) 0.0358(5) Uani 1 1 d . . . . .
C51B C 0.67693(14) 0.40815(15) 0.85642(18) 0.0258(8) Uani 1 1 d . . . . .
C52B C 0.72584(14) 0.43673(15) 0.87615(19) 0.0258(8) Uani 1 1 d . . . . .
C53B C 0.73375(15) 0.49540(16) 0.89843(19) 0.0302(9) Uani 1 1 d . . . . .
C54B C 0.69201(17) 0.52841(16) 0.9024(2) 0.0358(10) Uani 1 1 d . . . . .
C55B C 0.64283(16) 0.50271(16) 0.8841(2) 0.0329(9) Uani 1 1 d . . . . .
C56B C 0.63644(15) 0.44357(16) 0.86260(19) 0.0295(8) Uani 1 1 d . . . . .
C61B C 0.61443(14) 0.32046(15) 0.76535(19) 0.0247(8) Uani 1 1 d . . . . .
C62B C 0.58710(14) 0.35802(15) 0.7073(2) 0.0270(8) Uani 1 1 d . . . . .
C63B C 0.54749(14) 0.33905(15) 0.64446(19) 0.0279(8) Uani 1 1 d . . . . .
C64B C 0.53198(14) 0.28081(16) 0.6353(2) 0.0284(8) Uani 1 1 d . . . . .
C65B C 0.55787(14) 0.24136(15) 0.6902(2) 0.0271(8) Uani 1 1 d . . . . .
C66B C 0.59789(14) 0.26171(15) 0.75159(19) 0.0247(8) Uani 1 1 d . . . . .
C71B C 0.71496(14) 0.30602(14) 0.81474(19) 0.0241(8) Uani 1 1 d . . . . .
C72B C 0.72747(15) 0.33044(15) 0.75719(19) 0.0268(8) Uani 1 1 d . . . . .
C73B C 0.76445(15) 0.30807(16) 0.7297(2) 0.0299(9) Uani 1 1 d . . . . .
C74B C 0.79144(15) 0.25679(17) 0.7602(2) 0.0324(9) Uani 1 1 d . . . . .
C75B C 0.77971(15) 0.22953(16) 0.8153(2) 0.0331(9) Uani 1 1 d . . . . .
C76B C 0.74259(15) 0.25381(15) 0.8416(2) 0.0292(8) Uani 1 1 d . . . . .
C81B C 0.66195(15) 0.31159(15) 0.91512(19) 0.0265(8) Uani 1 1 d . . . . .
C82B C 0.70647(15) 0.31146(16) 0.9795(2) 0.0297(8) Uani 1 1 d . . . . .
C83B C 0.70547(16) 0.29768(16) 1.0483(2) 0.0346(9) Uani 1 1 d . . . . .
C84B C 0.65801(17) 0.28334(16) 1.0558(2) 0.0354(9) Uani 1 1 d . . . . .
C85B C 0.61250(16) 0.28364(16) 0.9955(2) 0.0329(9) Uani 1 1 d . . . . .
C86B C 0.61521(15) 0.29826(16) 0.9272(2) 0.0299(8) Uani 1 1 d . . . . .
B2 B 0.66676(17) 0.33626(18) 0.8378(2) 0.0266(9) Uani 1 1 d . . . . .
O1S O 0.28572(13) 0.47294(13) 0.33134(15) 0.0475(7) Uani 1 1 d . . . . .
C1S C 0.1960(2) 0.4888(3) 0.3151(3) 0.090(2) Uani 1 1 d . . . . .
H1SA H 0.1604 0.4954 0.2785 0.135 Uiso 1 1 calc GR . . . .
H1SB H 0.2063 0.5232 0.3479 0.135 Uiso 1 1 calc GR . . . .
H1SC H 0.1954 0.4531 0.3438 0.135 Uiso 1 1 calc GR . . . .
C2S C 0.23482(19) 0.4806(2) 0.2774(2) 0.0518(12) Uani 1 1 d . . . . .
H2SA H 0.2252 0.4453 0.2450 0.062 Uiso 1 1 calc R . . . .
H2SB H 0.2347 0.5159 0.2469 0.062 Uiso 1 1 calc R . . . .
C3S C 0.3287(2) 0.4681(2) 0.3028(3) 0.0555(12) Uani 1 1 d . . . . .
H3SA H 0.3621 0.4822 0.3407 0.067 Uiso 1 1 calc R . . . .
H3SB H 0.3210 0.4944 0.2595 0.067 Uiso 1 1 calc R . . . .
C4S C 0.3368(2) 0.4072(2) 0.2815(3) 0.0736(16) Uani 1 1 d . . . . .
H4SA H 0.3045 0.3936 0.2425 0.110 Uiso 1 1 calc GR . . . .
H4SB H 0.3446 0.3809 0.3242 0.110 Uiso 1 1 calc GR . . . .
H4SC H 0.3668 0.4066 0.2637 0.110 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 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Fe Fe 0.3511 0.8892
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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
_geom_angle_publ_flag
O1 Fe1 N1 171.09(11) . . ?
O1 Fe1 N2 106.51(11) . . ?
O1 Fe1 N3 91.13(11) . . ?
O1 Fe1 N4 97.64(11) . . ?
N2 Fe1 N1 81.48(11) . . ?
N2 Fe1 N3 115.99(11) . . ?
N2 Fe1 N4 114.18(11) . . ?
N3 Fe1 N1 81.65(11) . . ?
N4 Fe1 N1 82.24(11) . . ?
N4 Fe1 N3 123.80(11) . . ?
C1 O1 Fe1 135.1(2) . . ?
C4 N1 Fe1 108.1(2) . . ?
C4 N1 C12 111.2(3) . . ?
C8 N1 Fe1 107.3(2) . . ?
C8 N1 C4 111.5(3) . . ?
C8 N1 C12 111.3(3) . . ?
C12 N1 Fe1 107.3(2) . . ?
C5 N2 Fe1 107.8(2) . . ?
C5 N2 C6 110.8(3) . . ?
C5 N2 C7 109.0(3) . . ?
C6 N2 Fe1 106.3(2) . . ?
C6 N2 C7 107.1(3) . . ?
C7 N2 Fe1 115.7(2) . . ?
C9 N3 Fe1 107.2(2) . . ?
C9 N3 C10 110.8(3) . . ?
C9 N3 C11 109.2(3) . . ?
C10 N3 Fe1 105.7(2) . . ?
C11 N3 Fe1 117.0(2) . . ?
C11 N3 C10 106.8(3) . . ?
C13 N4 Fe1 105.5(2) . . ?
C14 N4 Fe1 112.4(2) . . ?
C14 N4 C13 110.6(3) . . ?
C15 N4 Fe1 111.1(2) . . ?
C15 N4 C13 109.2(3) . . ?
C15 N4 C14 107.9(3) . . ?
O1 C1 C2 120.9(3) . . ?
O1 C1 C3 120.7(3) . . ?
C3 C1 C2 118.3(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) 3_666 . ?
C3 C2 H2 119.6 3_666 . ?
C1 C3 H3 119.6 . . ?
C2 C3 C1 120.8(4) 3_666 . ?
C2 C3 H3 119.6 3_666 . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.4(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 111.7(3) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.1(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 112.0(3) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.6(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.3(3) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Fe2 N6 94.31(12) . . ?
O2 Fe2 N5 169.4(2) . . ?
O2 Fe2 N7 95.3(3) . . ?
O2 Fe2 N8 111.0(3) . . ?
O2 Fe2 N5A 175.1(3) . . ?
O2 Fe2 N7A 100.4(3) . . ?
O2 Fe2 N8A 97.1(2) . . ?
N6 Fe2 N5 80.1(3) . . ?
N6 Fe2 N7 112.7(3) . . ?
N6 Fe2 N8A 116.6(3) . . ?
N7 Fe2 N5 78.7(4) . . ?
N8 Fe2 N6 117.1(3) . . ?
N8 Fe2 N5 79.5(3) . . ?
N8 Fe2 N7 120.4(4) . . ?
N5A Fe2 N6 83.1(3) . . ?
N5A Fe2 N8A 80.4(3) . . ?
N7A Fe2 N6 123.8(3) . . ?
N7A Fe2 N5A 84.6(4) . . ?
N7A Fe2 N8A 114.8(4) . . ?
C16 O2 Fe2 140.6(2) . . ?
C20 N6 Fe2 110.0(3) . . ?
C21 N6 Fe2 109.8(3) . . ?
C21 N6 C20 102.7(5) . . ?
C22 N6 Fe2 118.9(4) . . ?
C22 N6 C20 107.7(5) . . ?
C22 N6 C21 106.4(5) . . ?
C20A N6 Fe2 107.0(4) . . ?
C20A N6 C21A 116.4(5) . . ?
C20A N6 C22A 113.9(5) . . ?
C21A N6 Fe2 114.7(4) . . ?
C21A N6 C22A 104.9(5) . . ?
C22A N6 Fe2 98.8(3) . . ?
O2 C16 C17 121.3(3) . . ?
O2 C16 C18 120.8(3) . . ?
C17 C16 C18 117.9(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(4) 3_767 . ?
C18 C17 H17 119.4 3_767 . ?
C16 C18 H18 119.6 . . ?
C17 C18 C16 120.8(4) 3_767 . ?
C17 C18 H18 119.6 3_767 . ?
C19 N5 Fe2 108.5(11) . . ?
C23 N5 Fe2 108.1(6) . . ?
C23 N5 C19 111.3(12) . . ?
C27 N5 Fe2 105.9(5) . . ?
C27 N5 C19 112.2(12) . . ?
C27 N5 C23 110.6(8) . . ?
C24 N7 Fe2 108.7(8) . . ?
C24 N7 C25 110.7(11) . . ?
C24 N7 C26 109.7(10) . . ?
C25 N7 Fe2 108.3(7) . . ?
C26 N7 Fe2 111.1(7) . . ?
C26 N7 C25 108.4(9) . . ?
C28 N8 Fe2 111.8(6) . . ?
C28 N8 C29 111.1(9) . . ?
C28 N8 C30 109.7(9) . . ?
C29 N8 Fe2 105.3(6) . . ?
C30 N8 Fe2 111.5(7) . . ?
C30 N8 C29 107.3(8) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 C20 110.5(14) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C19 C20 N6 111.6(11) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 C24 110.6(8) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
N7 C24 C23 112.2(12) . . ?
N7 C24 H24A 109.2 . . ?
N7 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 110.0(7) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N8 C28 C27 110.7(7) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19A N5A Fe2 105.3(10) . . ?
C19A N5A C23A 110.9(11) . . ?
C19A N5A C27A 111.8(11) . . ?
C23A N5A Fe2 107.4(6) . . ?
C27A N5A Fe2 111.6(6) . . ?
C27A N5A C23A 109.5(8) . . ?
C24A N7A Fe2 105.7(8) . . ?
C25A N7A Fe2 115.0(7) . . ?
C25A N7A C24A 107.9(10) . . ?
C25A N7A C26A 107.3(9) . . ?
C26A N7A Fe2 111.2(7) . . ?
C26A N7A C24A 109.7(10) . . ?
C28A N8A Fe2 107.0(6) . . ?
C29A N8A Fe2 118.5(7) . . ?
C29A N8A C28A 107.6(8) . . ?
C30A N8A Fe2 106.0(7) . . ?
C30A N8A C28A 110.5(9) . . ?
C30A N8A C29A 107.1(8) . . ?
N5A C19A H19C 109.4 . . ?
N5A C19A H19D 109.4 . . ?
N5A C19A C20A 111.2(14) . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A H19C 109.4 . . ?
C20A C19A H19D 109.4 . . ?
N6 C20A C19A 112.8(9) . . ?
N6 C20A H20C 109.0 . . ?
N6 C20A H20D 109.0 . . ?
C19A C20A H20C 109.0 . . ?
C19A C20A H20D 109.0 . . ?
H20C C20A H20D 107.8 . . ?
N6 C21A H21D 109.5 . . ?
N6 C21A H21E 109.5 . . ?
N6 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N6 C22A H22D 109.5 . . ?
N6 C22A H22E 109.5 . . ?
N6 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N5A C23A H23C 109.6 . . ?
N5A C23A H23D 109.6 . . ?
N5A C23A C24A 110.5(9) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.6 . . ?
C24A C23A H23D 109.6 . . ?
N7A C24A H24C 109.9 . . ?
N7A C24A H24D 109.9 . . ?
C23A C24A N7A 109.1(10) . . ?
C23A C24A H24C 109.9 . . ?
C23A C24A H24D 109.9 . . ?
H24C C24A H24D 108.3 . . ?
N7A C25A H25D 109.5 . . ?
N7A C25A H25E 109.5 . . ?
N7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7A C26A H26D 109.5 . . ?
N7A C26A H26E 109.5 . . ?
N7A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5A C27A H27C 109.6 . . ?
N5A C27A H27D 109.6 . . ?
N5A C27A C28A 110.3(7) . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A H27C 109.6 . . ?
C28A C27A H27D 109.6 . . ?
N8A C28A C27A 110.7(8) . . ?
N8A C28A H28C 109.5 . . ?
N8A C28A H28D 109.5 . . ?
C27A C28A H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
H28C C28A H28D 108.1 . . ?
N8A C29A H29D 109.5 . . ?
N8A C29A H29E 109.5 . . ?
N8A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8A C30A H30D 109.5 . . ?
N8A C30A H30E 109.5 . . ?
N8A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 B3 119.4(3) . . ?
C106 C101 C102 112.8(3) . . ?
C106 C101 B3 127.7(3) . . ?
F102 C102 C101 119.3(3) . . ?
F102 C102 C103 115.7(3) . . ?
C103 C102 C101 125.1(3) . . ?
F103 C103 C102 121.2(3) . . ?
F103 C103 C104 119.7(3) . . ?
C102 C103 C104 119.2(3) . . ?
F104 C104 C103 120.5(3) . . ?
F104 C104 C105 121.1(3) . . ?
C105 C104 C103 118.4(3) . . ?
F105 C105 C104 118.9(3) . . ?
F105 C105 C106 120.8(3) . . ?
C104 C105 C106 120.3(3) . . ?
F106 C106 C101 120.6(3) . . ?
F106 C106 C105 115.3(3) . . ?
C105 C106 C101 124.1(3) . . ?
C112 C111 B3 119.2(3) . . ?
C116 C111 C112 112.8(3) . . ?
C116 C111 B3 128.0(3) . . ?
F112 C112 C111 118.8(3) . . ?
F112 C112 C113 116.2(3) . . ?
C113 C112 C111 125.0(3) . . ?
F113 C113 C112 120.9(3) . . ?
F113 C113 C114 119.7(3) . . ?
C114 C113 C112 119.3(3) . . ?
F114 C114 C113 121.1(4) . . ?
F114 C114 C115 120.2(3) . . ?
C113 C114 C115 118.7(3) . . ?
F115 C115 C114 119.5(3) . . ?
F115 C115 C116 120.3(3) . . ?
C114 C115 C116 120.1(3) . . ?
F116 C116 C111 121.3(3) . . ?
F116 C116 C115 114.6(3) . . ?
C115 C116 C111 124.1(3) . . ?
C122 C121 B3 120.8(3) . . ?
C126 C121 C122 112.5(4) . . ?
C126 C121 B3 126.4(4) . . ?
F122 C122 C121 119.0(3) . . ?
F122 C122 C123 115.3(4) . . ?
C123 C122 C121 125.7(4) . . ?
F123 C123 C122 122.1(4) . . ?
F123 C123 C124 120.4(4) . . ?
C122 C123 C124 117.5(5) . . ?
F124 C124 C123 118.6(5) . . ?
F124 C124 C125 121.2(5) . . ?
C125 C124 C123 120.2(4) . . ?
F125 C125 C124 119.9(4) . . ?
F125 C125 C126 121.3(5) . . ?
C124 C125 C126 118.8(4) . . ?
F126 C126 C121 120.5(4) . . ?
F126 C126 C125 114.4(4) . . ?
C125 C126 C121 125.1(5) . . ?
C92B C91B B3 119.4(3) . . ?
C96B C91B C92B 112.2(3) . . ?
C96B C91B B3 128.1(3) . . ?
F92B C92B C91B 119.0(3) . . ?
F92B C92B C93B 115.3(3) . . ?
C93B C92B C91B 125.7(3) . . ?
F93B C93B C92B 121.6(3) . . ?
F93B C93B C94B 119.9(3) . . ?
C94B C93B C92B 118.5(3) . . ?
F94B C94B C93B 119.9(3) . . ?
F94B C94B C95B 120.9(3) . . ?
C95B C94B C93B 119.2(3) . . ?
F95B C95B C94B 120.0(3) . . ?
F95B C95B C96B 120.1(3) . . ?
C94B C95B C96B 119.9(3) . . ?
F96B C96B C91B 120.9(3) . . ?
F96B C96B C95B 114.8(3) . . ?
C95B C96B C91B 124.3(3) . . ?
C111 B3 C101 102.7(3) . . ?
C121 B3 C101 111.6(3) . . ?
C121 B3 C111 114.0(3) . . ?
C121 B3 C91B 102.1(3) . . ?
C91B B3 C101 113.9(3) . . ?
C91B B3 C111 112.9(3) . . ?
C12B C11B C16B 112.5(3) . . ?
C12B C11B B1 119.7(3) . . ?
C16B C11B B1 127.2(3) . . ?
F12B C12B C11B 118.7(3) . . ?
F12B C12B C13B 115.7(3) . . ?
C13B C12B C11B 125.6(3) . . ?
F13B C13B C12B 121.4(3) . . ?
F13B C13B C14B 119.5(3) . . ?
C12B C13B C14B 119.0(3) . . ?
F14B C14B C13B 120.7(3) . . ?
F14B C14B C15B 120.7(3) . . ?
C15B C14B C13B 118.6(3) . . ?
F15B C15B C14B 119.9(3) . . ?
F15B C15B C16B 120.2(3) . . ?
C14B C15B C16B 119.9(3) . . ?
F16B C16B C11B 121.0(3) . . ?
F16B C16B C15B 114.6(3) . . ?
C15B C16B C11B 124.4(3) . . ?
C22B C21B B1 118.8(3) . . ?
C26B C21B C22B 113.3(3) . . ?
C26B C21B B1 127.5(3) . . ?
F22B C22B C21B 119.6(3) . . ?
F22B C22B C23B 116.1(3) . . ?
C23B C22B C21B 124.3(4) . . ?
F23B C23B C22B 120.3(4) . . ?
F23B C23B C24B 119.9(3) . . ?
C24B C23B C22B 119.9(3) . . ?
F24B C24B C23B 120.9(4) . . ?
F24B C24B C25B 120.2(4) . . ?
C23B C24B C25B 119.0(3) . . ?
F25B C25B C24B 120.0(3) . . ?
F25B C25B C26B 120.7(3) . . ?
C24B C25B C26B 119.3(4) . . ?
F26B C26B C21B 121.5(3) . . ?
F26B C26B C25B 114.3(3) . . ?
C21B C26B C25B 124.2(3) . . ?
C32B C31B C36B 112.5(3) . . ?
C32B C31B B1 120.0(3) . . ?
C36B C31B B1 127.3(3) . . ?
F32B C32B C31B 118.4(3) . . ?
F32B C32B C33B 115.7(3) . . ?
C33B C32B C31B 125.9(3) . . ?
F33B C33B C32B 121.2(3) . . ?
F33B C33B C34B 120.3(3) . . ?
C34B C33B C32B 118.5(3) . . ?
F34B C34B C33B 121.1(3) . . ?
F34B C34B C35B 120.0(3) . . ?
C33B C34B C35B 118.8(3) . . ?
F35B C35B C34B 119.1(3) . . ?
F35B C35B C36B 120.3(3) . . ?
C34B C35B C36B 120.6(3) . . ?
F36B C36B C31B 121.0(3) . . ?
F36B C36B C35B 115.6(3) . . ?
C35B C36B C31B 123.5(3) . . ?
C42B C41B B1 118.2(3) . . ?
C46B C41B C42B 113.8(3) . . ?
C46B C41B B1 127.7(3) . . ?
F42B C42B C41B 119.5(3) . . ?
F42B C42B C43B 115.9(3) . . ?
C43B C42B C41B 124.7(3) . . ?
F43B C43B C42B 120.9(3) . . ?
F43B C43B C44B 120.5(3) . . ?
C44B C43B C42B 118.6(3) . . ?
F44B C44B C43B 120.3(3) . . ?
F44B C44B C45B 119.9(3) . . ?
C45B C44B C43B 119.7(3) . . ?
F45B C45B C44B 119.7(3) . . ?
F45B C45B C46B 120.5(3) . . ?
C44B C45B C46B 119.8(3) . . ?
F46B C46B C41B 121.4(3) . . ?
F46B C46B C45B 115.3(3) . . ?
C41B C46B C45B 123.3(3) . . ?
C11B B1 C21B 113.3(3) . . ?
C31B B1 C11B 101.6(3) . . ?
C31B B1 C21B 113.2(3) . . ?
C31B B1 C41B 113.2(3) . . ?
C41B B1 C11B 114.0(3) . . ?
C41B B1 C21B 102.1(3) . . ?
C52B C51B B2 125.4(3) . . ?
C56B C51B C52B 113.7(3) . . ?
C56B C51B B2 120.4(3) . . ?
F52B C52B C51B 121.7(3) . . ?
F52B C52B C53B 114.6(3) . . ?
C53B C52B C51B 123.7(3) . . ?
F53B C53B C52B 120.4(3) . . ?
F53B C53B C54B 119.7(3) . . ?
C54B C53B C52B 119.9(4) . . ?
F54B C54B C53B 119.9(4) . . ?
F54B C54B C55B 120.8(4) . . ?
C55B C54B C53B 119.2(3) . . ?
F55B C55B C54B 120.1(3) . . ?
F55B C55B C56B 120.6(4) . . ?
C54B C55B C56B 119.4(3) . . ?
F56B C56B C51B 119.8(3) . . ?
F56B C56B C55B 116.1(3) . . ?
C51B C56B C55B 124.1(4) . . ?
C62B C61B B2 127.7(3) . . ?
C66B C61B C62B 112.3(3) . . ?
C66B C61B B2 119.3(3) . . ?
F62B C62B C61B 120.7(3) . . ?
F62B C62B C63B 115.7(3) . . ?
C63B C62B C61B 123.6(3) . . ?
F63B C63B C62B 119.9(3) . . ?
F63B C63B C64B 118.9(3) . . ?
C64B C63B C62B 121.2(3) . . ?
F64B C64B C63B 121.1(3) . . ?
F64B C64B C65B 120.9(3) . . ?
C63B C64B C65B 118.1(3) . . ?
F65B C65B C64B 120.0(3) . . ?
F65B C65B C66B 120.9(3) . . ?
C64B C65B C66B 119.1(3) . . ?
F66B C66B C61B 118.7(3) . . ?
F66B C66B C65B 115.6(3) . . ?
C65B C66B C61B 125.7(3) . . ?
C72B C71B C76B 112.9(3) . . ?
C72B C71B B2 119.2(3) . . ?
C76B C71B B2 127.6(3) . . ?
F72B C72B C71B 119.1(3) . . ?
F72B C72B C73B 115.6(3) . . ?
C73B C72B C71B 125.3(3) . . ?
F73B C73B C72B 120.8(3) . . ?
F73B C73B C74B 120.5(3) . . ?
C72B C73B C74B 118.7(3) . . ?
F74B C74B C73B 120.7(4) . . ?
F74B C74B C75B 120.4(3) . . ?
C75B C74B C73B 118.9(3) . . ?
F75B C75B C74B 119.0(3) . . ?
F75B C75B C76B 120.5(4) . . ?
C74B C75B C76B 120.5(3) . . ?
F76B C76B C71B 121.1(3) . . ?
F76B C76B C75B 115.3(3) . . ?
C75B C76B C71B 123.7(3) . . ?
C82B C81B B2 120.2(3) . . ?
C86B C81B C82B 112.8(3) . . ?
C86B C81B B2 126.2(3) . . ?
F82B C82B C81B 119.2(3) . . ?
F82B C82B C83B 116.1(3) . . ?
C83B C82B C81B 124.7(4) . . ?
F83B C83B C82B 120.2(4) . . ?
F83B C83B C84B 120.4(3) . . ?
C84B C83B C82B 119.3(4) . . ?
F84B C84B C83B 120.1(4) . . ?
F84B C84B C85B 120.4(4) . . ?
C85B C84B C83B 119.5(3) . . ?
F85B C85B C84B 120.4(3) . . ?
F85B C85B C86B 120.2(4) . . ?
C84B C85B C86B 119.4(4) . . ?
F86B C86B C81B 120.8(3) . . ?
F86B C86B C85B 114.8(3) . . ?
C81B C86B C85B 124.3(4) . . ?
C61B B2 C51B 115.1(3) . . ?
C61B B2 C71B 101.0(3) . . ?
C61B B2 C81B 113.2(3) . . ?
C71B B2 C51B 112.1(3) . . ?
C81B B2 C51B 100.9(3) . . ?
C81B B2 C71B 115.2(3) . . ?
C2S O1S C3S 114.7(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 108.2(4) . . ?
O1S C2S H2SA 110.1 . . ?
O1S C2S H2SB 110.1 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
O1S C3S H3SA 108.9 . . ?
O1S C3S H3SB 108.9 . . ?
O1S C3S C4S 113.3(4) . . ?
H3SA C3S H3SB 107.7 . . ?
C4S C3S H3SA 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.936(3) . ?
Fe1 N1 2.202(3) . ?
Fe1 N2 2.177(3) . ?
Fe1 N3 2.182(3) . ?
Fe1 N4 2.178(3) . ?
O1 C1 1.291(4) . ?
N1 C4 1.485(4) . ?
N1 C8 1.482(5) . ?
N1 C12 1.493(5) . ?
N2 C5 1.480(5) . ?
N2 C6 1.481(5) . ?
N2 C7 1.482(5) . ?
N3 C9 1.477(5) . ?
N3 C10 1.488(5) . ?
N3 C11 1.482(5) . ?
N4 C13 1.489(5) . ?
N4 C14 1.486(5) . ?
N4 C15 1.483(5) . ?
C1 C2 1.416(5) . ?
C1 C3 1.413(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(5) 3_666 ?
C3 C2 1.363(5) 3_666 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Fe2 O2 1.950(3) . ?
Fe2 N6 2.171(3) . ?
Fe2 N5 2.318(9) . ?
Fe2 N7 2.224(12) . ?
Fe2 N8 2.116(11) . ?
Fe2 N5A 2.122(10) . ?
Fe2 N7A 2.101(13) . ?
Fe2 N8A 2.249(11) . ?
O2 C16 1.298(4) . ?
N6 C20 1.562(8) . ?
N6 C21 1.556(8) . ?
N6 C22 1.437(8) . ?
N6 C20A 1.389(8) . ?
N6 C21A 1.463(8) . ?
N6 C22A 1.538(8) . ?
C16 C17 1.417(6) . ?
C16 C18 1.423(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(5) 3_767 ?
C18 C17 1.360(5) 3_767 ?
C18 H18 0.9500 . ?
N5 C19 1.48(2) . ?
N5 C23 1.480(11) . ?
N5 C27 1.461(12) . ?
N7 C24 1.458(18) . ?
N7 C25 1.499(12) . ?
N7 C26 1.475(13) . ?
N8 C28 1.461(13) . ?
N8 C29 1.491(12) . ?
N8 C30 1.488(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.538(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N5A C19A 1.48(2) . ?
N5A C23A 1.496(12) . ?
N5A C27A 1.490(12) . ?
N7A C24A 1.536(17) . ?
N7A C25A 1.480(11) . ?
N7A C26A 1.500(13) . ?
N8A C28A 1.497(11) . ?
N8A C29A 1.487(12) . ?
N8A C30A 1.481(13) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.51(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.505(15) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.507(11) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.363(4) . ?
F103 C103 1.351(4) . ?
F104 C104 1.347(4) . ?
F105 C105 1.350(4) . ?
F106 C106 1.356(4) . ?
F112 C112 1.355(4) . ?
F113 C113 1.345(4) . ?
F114 C114 1.345(4) . ?
F115 C115 1.357(4) . ?
F116 C116 1.361(4) . ?
F122 C122 1.362(5) . ?
F123 C123 1.342(5) . ?
F124 C124 1.355(5) . ?
F125 C125 1.343(5) . ?
F126 C126 1.355(5) . ?
F92B C92B 1.357(4) . ?
F93B C93B 1.344(4) . ?
F94B C94B 1.350(4) . ?
F95B C95B 1.344(4) . ?
F96B C96B 1.358(4) . ?
C101 C102 1.391(5) . ?
C101 C106 1.384(5) . ?
C101 B3 1.661(6) . ?
C102 C103 1.374(5) . ?
C103 C104 1.377(5) . ?
C104 C105 1.371(5) . ?
C105 C106 1.376(5) . ?
C111 C112 1.390(5) . ?
C111 C116 1.385(5) . ?
C111 B3 1.660(5) . ?
C112 C113 1.377(5) . ?
C113 C114 1.366(5) . ?
C114 C115 1.373(5) . ?
C115 C116 1.379(5) . ?
C121 C122 1.385(6) . ?
C121 C126 1.381(6) . ?
C121 B3 1.646(6) . ?
C122 C123 1.376(6) . ?
C123 C124 1.389(7) . ?
C124 C125 1.363(8) . ?
C125 C126 1.377(6) . ?
C91B C92B 1.389(5) . ?
C91B C96B 1.387(5) . ?
C91B B3 1.650(5) . ?
C92B C93B 1.375(5) . ?
C93B C94B 1.369(5) . ?
C94B C95B 1.365(5) . ?
C95B C96B 1.378(5) . ?
F12B C12B 1.362(4) . ?
F13B C13B 1.344(4) . ?
F14B C14B 1.340(4) . ?
F15B C15B 1.356(4) . ?
F16B C16B 1.366(4) . ?
F22B C22B 1.358(4) . ?
F23B C23B 1.358(4) . ?
F24B C24B 1.348(4) . ?
F25B C25B 1.341(4) . ?
F26B C26B 1.353(4) . ?
F32B C32B 1.364(4) . ?
F33B C33B 1.344(4) . ?
F34B C34B 1.348(4) . ?
F35B C35B 1.350(4) . ?
F36B C36B 1.354(4) . ?
F42B C42B 1.346(4) . ?
F43B C43B 1.342(4) . ?
F44B C44B 1.351(4) . ?
F45B C45B 1.344(4) . ?
F46B C46B 1.350(4) . ?
C11B C12B 1.384(5) . ?
C11B C16B 1.390(5) . ?
C11B B1 1.664(5) . ?
C12B C13B 1.373(5) . ?
C13B C14B 1.380(5) . ?
C14B C15B 1.370(5) . ?
C15B C16B 1.381(5) . ?
C21B C22B 1.388(5) . ?
C21B C26B 1.381(5) . ?
C21B B1 1.664(5) . ?
C22B C23B 1.379(5) . ?
C23B C24B 1.362(6) . ?
C24B C25B 1.375(5) . ?
C25B C26B 1.389(5) . ?
C31B C32B 1.383(5) . ?
C31B C36B 1.395(5) . ?
C31B B1 1.642(5) . ?
C32B C33B 1.379(5) . ?
C33B C34B 1.369(5) . ?
C34B C35B 1.373(5) . ?
C35B C36B 1.379(5) . ?
C41B C42B 1.388(5) . ?
C41B C46B 1.383(5) . ?
C41B B1 1.651(5) . ?
C42B C43B 1.387(5) . ?
C43B C44B 1.370(5) . ?
C44B C45B 1.367(5) . ?
C45B C46B 1.396(5) . ?
F52B C52B 1.350(4) . ?
F53B C53B 1.351(4) . ?
F54B C54B 1.345(4) . ?
F55B C55B 1.354(4) . ?
F56B C56B 1.352(4) . ?
F62B C62B 1.357(4) . ?
F63B C63B 1.353(4) . ?
F64B C64B 1.333(4) . ?
F65B C65B 1.349(4) . ?
F66B C66B 1.364(4) . ?
F72B C72B 1.355(4) . ?
F73B C73B 1.344(4) . ?
F74B C74B 1.350(4) . ?
F75B C75B 1.355(4) . ?
F76B C76B 1.361(4) . ?
F82B C82B 1.355(4) . ?
F83B C83B 1.349(4) . ?
F84B C84B 1.355(4) . ?
F85B C85B 1.341(4) . ?
F86B C86B 1.351(4) . ?
C51B C52B 1.388(5) . ?
C51B C56B 1.385(5) . ?
C51B B2 1.659(5) . ?
C52B C53B 1.382(5) . ?
C53B C54B 1.367(6) . ?
C54B C55B 1.367(6) . ?
C55B C56B 1.387(5) . ?
C61B C62B 1.394(5) . ?
C61B C66B 1.390(5) . ?
C61B B2 1.641(5) . ?
C62B C63B 1.375(5) . ?
C63B C64B 1.367(5) . ?
C64B C65B 1.373(5) . ?
C65B C66B 1.374(5) . ?
C71B C72B 1.388(5) . ?
C71B C76B 1.389(5) . ?
C71B B2 1.654(5) . ?
C72B C73B 1.375(5) . ?
C73B C74B 1.380(5) . ?
C74B C75B 1.364(6) . ?
C75B C76B 1.379(5) . ?
C81B C82B 1.394(5) . ?
C81B C86B 1.385(5) . ?
C81B B2 1.648(5) . ?
C82B C83B 1.381(5) . ?
C83B C84B 1.368(6) . ?
C84B C85B 1.363(6) . ?
C85B C86B 1.393(5) . ?
O1S C2S 1.409(5) . ?
O1S C3S 1.447(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.478(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.467(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
