#------------------------------------------------------------------------------
#$Date: 2021-02-24 06:30:27 +0100 (Wed 24 de Feb de 2021) $
#$Revision: 262182 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/22/7242299.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_7242299
loop_
_publ_author_name
'Selin, Roman O.'
'Klemt, Insa'
'Chernii, Viktor Ya.'
'Losytskyy, Mykhaylo Yu.'
'Chernii, Svitlana'
'Mular, Andrzej'
'Gumienna-Kontecka, Elzbieta'
'Kovalska, Vladyslava B.'
'Voloshin, Yan Z.'
'Vologzhanina, Anna V.'
'Dorovatovskii, Pavel V.'
'Mokhir, Andriy'
_publ_section_title
;
 Synthesis and spectral characterization of the first fluorescein-tagged
 iron(ii) clathrochelates, their supramolecular interactions with globular
 proteins, and cellular uptake
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              8163
_journal_page_last               8177
_journal_paper_doi               10.1039/D0RA10502C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C47 H33 B2 F2 Fe N7 O9 S2, 0.75(C7 H16)'
_chemical_formula_sum            'C52.25 H45 B2 F2 Fe N7 O9 S2'
_chemical_formula_weight         1094.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.83(3)
_cell_angle_beta                 103.52(3)
_cell_angle_gamma                90.14(3)
_cell_formula_units_Z            4
_cell_length_a                   13.293(3)
_cell_length_b                   18.175(4)
_cell_length_c                   22.565(5)
_cell_measurement_reflns_used    847
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.64
_cell_volume                     5113(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_reflns_av_unetI/netI     0.2408
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17347
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        28.400
_diffrn_reflns_theta_max         28.192
_diffrn_reflns_theta_min         1.296
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         17347
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+12.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7195
_reflns_number_total             17347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10502c1.cif
_cod_data_source_block           sr441
_cod_database_code               7242299
_shelxl_version_number           2014-3
_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   0.950
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.846(7)
 0.154(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C03V-H03V
 0.98 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C045) = Uanis(C047) = Uanis(C044) = Uanis(C042) = Uanis(C043) =
Uanis(C03Y) = Uanis(C041)
Uanis(C046) = Uanis(C03P)
5. Others
 Fixed Sof: O18A(0.5) H18A(0.5) O19(0.5) H19(0.5) C046(0.5) H04O(0.5)
 H04P(0.5) H04Q(0.5) O19A(0.5) C96(0.5) C96A(0.5) O18(0.5) H03V(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C38(H38A,H38B), C03P(H03C,H03D), C03V(H03E,H03F), C03W(H03G,
 H03H), C03Y(H03A,H03B), C042(H04D,H04E), C043(H04F,H04G), C044(H04H,H04I),
 C047(H04M,H04N)
6.b Aromatic/amide H refined with riding coordinates:
 C42(H42), N7(H7), N17(H17), C41(H41), C32(H32), C44(H44), C30(H30), C67(H67),
 C84(H84), C85(H85), C66(H66), C36(H36), C82(H82), C33(H33), C18(H18), C26(H26),
  C91(H91), C61(H61), C63(H63), C45(H45), C12(H12), C76(H76), C81(H81),
 C79(H79), C65(H65), C15(H15), C8(H8), C77(H77), C14(H14), C29(H29), C21(H21),
 C95(H95), C75(H75), C60(H60), C20(H20), C64(H64), C16(H16), C78(H78), C35(H35),
  C10(H10), C17(H17A), C71(H71), C57(H57), C24(H24), C27(H27), C58(H58),
 C9(H9A), C59(H59), C22(H22), C11(H11), C92(H92), C72(H72), C69(H69), C73(H73),
 C28(H28), C23(H23), C70(H70), C94(H94)
6.c Idealised Me refined as rotating group:
 C041(H04A,H04B,H04C), C045(H04J,H04K,H04L), C046(H04O,H04P,H04Q)
6.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O18A(H18A), O19(H19)
6.e :
 C89(H89), C40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.23483(11) 0.34537(8) 0.23041(6) 0.0391(4) Uani 1 1 d . . . . .
Fe2 Fe 1.06726(11) 0.18247(8) 0.74849(6) 0.0399(4) Uani 1 1 d . . . . .
S2 S -0.19548(19) 0.28194(15) 0.41234(11) 0.0432(6) Uani 1 1 d . . . . .
S4 S 0.9366(2) 0.25204(15) 0.57167(11) 0.0447(6) Uani 1 1 d . . . . .
S1 S -0.3233(2) 0.13012(15) 0.26778(11) 0.0489(7) Uani 1 1 d . . . . .
S3 S 0.9491(2) 0.40017(16) 0.71683(12) 0.0515(7) Uani 1 1 d . . . . .
F4 F 1.0503(4) 0.0028(3) 0.5776(2) 0.0437(13) Uani 1 1 d . . . . .
F2 F -0.0854(4) 0.5241(3) 0.3960(2) 0.0484(14) Uani 1 1 d . . . . .
F1 F -0.3820(4) 0.1658(3) 0.0650(2) 0.0502(15) Uani 1 1 d . . . . .
O12 O 0.9810(5) 0.1154(4) 0.6166(3) 0.0381(15) Uani 1 1 d . . . . .
F3 F 1.0858(4) 0.3620(3) 0.9189(2) 0.0500(15) Uani 1 1 d . . . . .
O6 O -0.0502(5) 0.4259(4) 0.3169(3) 0.0423(16) Uani 1 1 d . . . . .
O13 O 0.9857(5) 0.2540(4) 0.8549(3) 0.0454(17) Uani 1 1 d . . . . .
O5 O -0.2469(5) 0.2577(4) 0.1025(3) 0.0411(16) Uani 1 1 d . . . . .
O11 O 1.0668(5) 0.3417(4) 0.8121(3) 0.0418(16) Uani 1 1 d . . . . .
O16 O 1.1625(5) 0.0951(4) 0.6535(3) 0.0454(17) Uani 1 1 d . . . . .
O4 O -0.1993(5) 0.5031(4) 0.2984(3) 0.0425(16) Uani 1 1 d . . . . .
O14 O 1.0310(5) 0.0241(3) 0.6793(3) 0.0396(16) Uani 1 1 d . . . . .
O3 O -0.4133(5) 0.2790(4) 0.1299(3) 0.0448(17) Uani 1 1 d . . . . .
O1 O -0.3012(5) 0.1871(4) 0.1704(3) 0.0444(17) Uani 1 1 d . . . . .
O8 O 0.3079(5) 0.4146(4) 0.4995(3) 0.0517(18) Uani 1 1 d . . . . .
O2 O -0.1939(5) 0.4142(4) 0.3645(3) 0.0421(16) Uani 1 1 d . . . . .
O15 O 1.1731(5) 0.2641(4) 0.8733(3) 0.0488(18) Uani 1 1 d . . . . .
N5 N -0.1865(7) 0.3071(4) 0.1556(3) 0.042(2) Uani 1 1 d . . . . .
O9 O 0.3173(5) 0.2986(4) 0.4372(3) 0.0529(18) Uani 1 1 d . . . . .
H9 H 0.3812 0.3086 0.4532 0.079 Uiso 1 1 calc GR . . . .
N15 N 1.1836(6) 0.2141(5) 0.8187(3) 0.043(2) Uani 1 1 d . . . . .
N6 N -0.0926(6) 0.3741(4) 0.2604(3) 0.0382(19) Uani 1 1 d . . . . .
O17 O 0.5208(6) 0.3288(4) 0.4733(3) 0.058(2) Uani 1 1 d . . . . .
N16 N 1.1791(6) 0.1455(4) 0.7138(3) 0.0401(19) Uani 1 1 d . . . . .
N12 N 0.9913(6) 0.1807(4) 0.6648(3) 0.0380(19) Uani 1 1 d . . . . .
N13 N 0.9841(6) 0.1880(4) 0.8080(3) 0.0390(19) Uani 1 1 d . . . . .
N4 N -0.2594(6) 0.4504(5) 0.2484(3) 0.041(2) Uani 1 1 d . . . . .
N14 N 1.0211(6) 0.0792(5) 0.7313(3) 0.043(2) Uani 1 1 d . . . . .
N3 N -0.3693(6) 0.3419(4) 0.1773(3) 0.041(2) Uani 1 1 d . . . . .
N11 N 1.0460(6) 0.2876(4) 0.7559(3) 0.0356(18) Uani 1 1 d . . . . .
N2 N -0.2312(5) 0.3501(4) 0.3173(3) 0.0351(18) Uani 1 1 d . . . . .
N1 N -0.2642(6) 0.2419(4) 0.2258(3) 0.0401(19) Uani 1 1 d . . . . .
C3 C -0.4111(7) 0.4076(6) 0.1749(4) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.1080(8) 0.2648(6) 0.4111(4) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.1500 0.2266 0.3943 0.051 Uiso 1 1 calc R . . . .
N7 N -0.2502(6) 0.0893(5) 0.5647(4) 0.057(3) Uani 1 1 d . . . . .
H7 H -0.1910 0.0928 0.5541 0.068 Uiso 1 1 calc R . . . .
C5 C -0.0863(7) 0.3127(5) 0.1595(4) 0.038(2) Uani 1 1 d . . . . .
N17 N 0.5870(7) 0.4384(5) 0.4631(4) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.6348 0.4764 0.4783 0.072 Uiso 1 1 calc R . . . .
C41 C 0.0012(7) 0.2505(6) 0.3992(4) 0.040(2) Uani 1 1 d . . . . .
H41 H -0.0297 0.2022 0.3735 0.048 Uiso 1 1 calc R . . . .
C25 C 0.0781(8) 0.3835(6) 0.2370(4) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.1520(8) 0.3363(6) 0.4482(4) 0.041(2) Uani 1 1 d . . . . .
C56 C 0.8947(8) 0.1194(6) 0.8638(4) 0.046(3) Uani 1 1 d . . . . .
C32 C -0.2589(8) 0.0803(6) 0.3727(5) 0.047(3) Uani 1 1 d . . . . .
H32 H -0.2126 0.0527 0.3505 0.056 Uiso 1 1 calc R . . . .
C47 C 0.2652(8) 0.3539(6) 0.4641(4) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.0896(7) 0.3913(6) 0.4737(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.1203 0.4398 0.4992 0.050 Uiso 1 1 calc R . . . .
C30 C 0.1453(8) 0.3699(6) 0.2890(4) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.1185 0.3474 0.3163 0.051 Uiso 1 1 calc R . . . .
C90 C 1.0548(8) 0.2223(5) 0.5523(4) 0.042(2) Uani 1 1 d . . . . .
C54 C 1.2767(7) 0.1968(6) 0.8129(4) 0.039(2) Uani 1 1 d . . . . .
C4 C -0.3508(7) 0.4709(5) 0.2229(4) 0.038(2) Uani 1 1 d . . . . .
O18A O 1.4084(14) 0.1747(10) 0.5366(7) 0.046(4) Uiso 0.5 1 d . . P A 2
H18A H 1.4586 0.1483 0.5304 0.069 Uiso 0.5 1 calc GR . P A 2
C67 C 0.9619(9) -0.0813(6) 0.7434(4) 0.051(3) Uani 1 1 d . . . . .
H67 H 1.0336 -0.0767 0.7448 0.061 Uiso 1 1 calc R . . . .
C13 C -0.3912(8) 0.5462(6) 0.2461(4) 0.044(2) Uani 1 1 d . . . . .
C84 C 0.6769(8) 0.3361(6) 0.5845(5) 0.049(3) Uani 1 1 d . . . . .
H84 H 0.6191 0.3006 0.5750 0.058 Uiso 1 1 calc R . . . .
C85 C 0.7592(8) 0.3391(6) 0.6358(4) 0.046(3) Uani 1 1 d . . . . .
H85 H 0.7573 0.3054 0.6616 0.055 Uiso 1 1 calc R . . . .
C53 C 0.9592(7) 0.0596(6) 0.7646(4) 0.038(2) Uani 1 1 d . . . . .
C66 C 0.9143(10) -0.1523(6) 0.7339(5) 0.056(3) Uani 1 1 d . . . . .
H66 H 0.9534 -0.1963 0.7311 0.067 Uiso 1 1 calc R . . . .
C36 C -0.3961(8) 0.1637(6) 0.3761(4) 0.045(2) Uani 1 1 d . . . . .
H36 H -0.4433 0.1947 0.3567 0.054 Uiso 1 1 calc R . . . .
C82 C 0.7634(8) 0.4376(6) 0.5628(5) 0.054(3) Uani 1 1 d . . . . .
H82 H 0.7636 0.4733 0.5385 0.064 Uiso 1 1 calc R . . . .
O7 O -0.4193(7) 0.1006(6) 0.5405(4) 0.092(3) Uani 1 1 d . U . . .
C33 C -0.2590(8) 0.0733(6) 0.4329(4) 0.048(3) Uani 1 1 d . . . . .
H33 H -0.2118 0.0422 0.4522 0.058 Uiso 1 1 calc R . . . .
C19 C -0.0352(8) 0.2752(6) 0.1104(4) 0.044(2) Uani 1 1 d . . . . .
C6 C -0.0313(7) 0.3599(6) 0.2205(4) 0.041(2) Uani 1 1 d . . . . .
C68 C 1.3707(8) 0.2283(6) 0.8633(4) 0.044(2) Uani 1 1 d . . . . .
C52 C 0.9446(7) 0.1246(6) 0.8138(4) 0.039(2) Uani 1 1 d . . . . .
C46 C -0.0605(7) 0.3048(6) 0.4240(4) 0.041(2) Uani 1 1 d . . . . .
C18 C -0.3292(8) 0.6148(6) 0.2629(4) 0.048(3) Uani 1 1 d . . . . .
H18 H -0.2609 0.6144 0.2568 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1172(7) 0.4216(6) 0.1987(5) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.0727 0.4320 0.1627 0.053 Uiso 1 1 calc R . . . .
C91 C 1.1429(8) 0.2708(7) 0.5768(5) 0.055(3) Uani 1 1 d . . . . .
H91 H 1.1396 0.3201 0.6034 0.066 Uiso 1 1 calc R . . . .
C61 C 0.9256(9) 0.0652(6) 0.8974(5) 0.052(3) Uani 1 1 d . . . . .
H61 H 0.9778 0.0321 0.8871 0.063 Uiso 1 1 calc R . . . .
C63 C 0.8017(8) -0.0230(6) 0.7463(4) 0.046(3) Uani 1 1 d . . . . .
H63 H 0.7636 0.0214 0.7511 0.056 Uiso 1 1 calc R . . . .
C83 C 0.6798(8) 0.3864(6) 0.5463(5) 0.045(2) Uani 1 1 d . . . . .
C2 C -0.2367(7) 0.2855(5) 0.3326(4) 0.034(2) Uani 1 1 d . . . . .
C31 C -0.3254(8) 0.1269(6) 0.3453(4) 0.044(2) Uani 1 1 d . . . . .
C34 C -0.3293(7) 0.1125(6) 0.4639(4) 0.043(2) Uani 1 1 d . . . . .
C86 C 0.5901(8) 0.3823(7) 0.4913(5) 0.051(3) Uani 1 1 d . . . . .
C45 C -0.0158(7) 0.3761(6) 0.4624(4) 0.040(2) Uani 1 1 d . . . . .
H45 H -0.0576 0.4135 0.4804 0.047 Uiso 1 1 calc R . . . .
C12 C -0.5034(8) 0.4727(6) 0.0952(4) 0.049(3) Uani 1 1 d . . . . .
H12 H -0.4437 0.5068 0.1062 0.059 Uiso 1 1 calc R . . . .
C7 C -0.5061(7) 0.4147(6) 0.1270(5) 0.045(3) Uani 1 1 d . . . . .
C55 C 1.2747(7) 0.1507(6) 0.7497(4) 0.040(2) Uani 1 1 d . . . . .
C76 C 1.5042(8) 0.0329(6) 0.7544(5) 0.056(3) Uani 1 1 d . . . . .
H76 H 1.5466 0.0080 0.7824 0.067 Uiso 1 1 calc R . . . .
C81 C 0.8469(8) 0.4405(6) 0.6123(5) 0.052(3) Uani 1 1 d . . . . .
H81 H 0.9052 0.4753 0.6210 0.062 Uiso 1 1 calc R . . . .
C79 C 1.3810(7) 0.1066(6) 0.6725(5) 0.043(2) Uani 1 1 d . . . . .
H79 H 1.3385 0.1312 0.6443 0.052 Uiso 1 1 calc R . . . .
C65 C 0.8078(9) -0.1581(7) 0.7284(5) 0.057(3) Uani 1 1 d . . . . .
H65 H 0.7740 -0.2071 0.7202 0.069 Uiso 1 1 calc R . . . .
C15 C -0.5290(9) 0.6184(7) 0.2792(5) 0.058(3) Uani 1 1 d . . . . .
H15 H -0.5979 0.6193 0.2845 0.069 Uiso 1 1 calc R . . . .
C1 C -0.2707(7) 0.2223(5) 0.2778(4) 0.038(2) Uani 1 1 d . . . . .
C8 C -0.5933(8) 0.3672(6) 0.1127(5) 0.057(3) Uani 1 1 d . . . . .
H8 H -0.5954 0.3288 0.1342 0.068 Uiso 1 1 calc R . . . .
C77 C 1.5235(8) 0.0297(6) 0.6954(5) 0.055(3) Uani 1 1 d . . . . .
H77 H 1.5783 0.0013 0.6827 0.066 Uiso 1 1 calc R . . . .
C14 C -0.4914(9) 0.5504(6) 0.2533(5) 0.051(3) Uani 1 1 d . . . . .
H14 H -0.5357 0.5051 0.2400 0.061 Uiso 1 1 calc R . . . .
C62 C 0.9068(8) -0.0166(6) 0.7509(4) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.2479(8) 0.3874(7) 0.3024(5) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.2931 0.3740 0.3368 0.071 Uiso 1 1 calc R . . . .
C21 C -0.0003(11) 0.2612(8) 0.0079(5) 0.071(4) Uani 1 1 d . . . . .
H21 H -0.0138 0.2734 -0.0316 0.085 Uiso 1 1 calc R . . . .
C95 C 1.0607(10) 0.1524(6) 0.5121(5) 0.059(3) Uani 1 1 d . . . . .
H95 H 1.0000 0.1191 0.4935 0.071 Uiso 1 1 calc R . . . .
C75 C 1.4231(7) 0.0726(6) 0.7710(5) 0.045(2) Uani 1 1 d . . . . .
H75 H 1.4093 0.0749 0.8109 0.054 Uiso 1 1 calc R . . . .
C80 C 0.8433(7) 0.3898(6) 0.6501(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.8807(9) 0.0595(6) 0.9453(5) 0.056(3) Uani 1 1 d . . . . .
H60 H 0.9051 0.0247 0.9697 0.067 Uiso 1 1 calc R . . . .
C20 C -0.0572(10) 0.2940(6) 0.0513(5) 0.061(3) Uani 1 1 d . . . . .
H20 H -0.1091 0.3279 0.0418 0.073 Uiso 1 1 calc R . . . .
C64 C 0.7504(9) -0.0958(6) 0.7344(5) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.6779 -0.1009 0.7307 0.063 Uiso 1 1 calc R . . . .
C16 C -0.4677(10) 0.6850(7) 0.2975(5) 0.062(3) Uani 1 1 d . . . . .
H16 H -0.4929 0.7319 0.3163 0.074 Uiso 1 1 calc R . . . .
C78 C 1.4639(7) 0.0673(6) 0.6560(5) 0.047(3) Uani 1 1 d . . . . .
H78 H 1.4794 0.0665 0.6169 0.056 Uiso 1 1 calc R . . . .
C35 C -0.3993(7) 0.1560(6) 0.4361(4) 0.048(3) Uani 1 1 d . . . . .
H35 H -0.4493 0.1805 0.4569 0.057 Uiso 1 1 calc R . . . .
C10 C -0.6756(10) 0.4310(7) 0.0343(5) 0.066(3) Uani 1 1 d . . . . .
H10 H -0.7342 0.4359 0.0024 0.079 Uiso 1 1 calc R . . . .
C50 C 0.9907(7) 0.3088(5) 0.7066(4) 0.036(2) Uani 1 1 d . . . . .
C17 C -0.3686(10) 0.6826(6) 0.2882(5) 0.055(3) Uani 1 1 d . . . . .
H17A H -0.3266 0.7288 0.2996 0.066 Uiso 1 1 calc R . . . .
C71 C 1.5476(10) 0.2849(8) 0.9589(6) 0.073(4) Uani 1 1 d . . . . .
H71 H 1.6080 0.3046 0.9916 0.087 Uiso 1 1 calc R . . . .
C57 C 0.8138(9) 0.1641(6) 0.8773(5) 0.056(3) Uani 1 1 d . . . . .
H57 H 0.7899 0.1998 0.8538 0.067 Uiso 1 1 calc R . . . .
B4 B 1.0576(8) 0.0607(7) 0.6308(5) 0.038(3) Uani 1 1 d . . . . .
C74 C 1.3608(7) 0.1096(6) 0.7308(4) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.0388(9) 0.2256(8) 0.1208(5) 0.068(4) Uani 1 1 d . . . . .
H24 H 0.0541 0.2131 0.1602 0.082 Uiso 1 1 calc R . . . .
C27 C 0.2219(9) 0.4429(7) 0.2155(5) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.2489 0.4706 0.1916 0.071 Uiso 1 1 calc R . . . .
C88 C 0.5145(8) 0.3820(7) 0.3501(5) 0.056(3) Uani 1 1 d . . . . .
C51 C 0.9696(7) 0.2442(5) 0.6510(4) 0.036(2) Uani 1 1 d . . . . .
C58 C 0.7681(9) 0.1568(7) 0.9245(5) 0.063(3) Uani 1 1 d . . . . .
H58 H 0.7138 0.1882 0.9339 0.076 Uiso 1 1 calc R . . . .
C87 C 0.5050(8) 0.4377(6) 0.4073(5) 0.060(3) Uani 1 1 d . . . . .
H87A H 0.4375 0.4271 0.4159 0.072 Uiso 1 1 calc R . . . .
H87B H 0.5048 0.4890 0.3999 0.072 Uiso 1 1 calc R . . . .
C9 C -0.6798(8) 0.3757(7) 0.0659(6) 0.064(3) Uani 1 1 d . . . . .
H9A H -0.7410 0.3435 0.0561 0.076 Uiso 1 1 calc R . . . .
C59 C 0.8005(10) 0.1042(7) 0.9582(5) 0.065(3) Uani 1 1 d . . . . .
H59 H 0.7679 0.0986 0.9902 0.078 Uiso 1 1 calc R . . . .
C22 C 0.0733(10) 0.2129(8) 0.0201(6) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.1121 0.1925 -0.0101 0.085 Uiso 1 1 calc R . . . .
C11 C -0.5882(9) 0.4792(7) 0.0481(5) 0.066(3) Uani 1 1 d . . . . .
H11 H -0.5861 0.5165 0.0256 0.079 Uiso 1 1 calc R . . . .
C92 C 1.2357(9) 0.2483(7) 0.5632(5) 0.055(3) Uani 1 1 d . U . . .
H92 H 1.2966 0.2814 0.5806 0.066 Uiso 1 1 calc R . . . .
C37 C -0.3368(8) 0.1001(8) 0.5261(5) 0.067(4) Uani 1 1 d . . . . .
C93 C 1.2386(10) 0.1757(8) 0.5234(6) 0.071(3) Uani 1 1 d . U . . .
C72 C 1.5434(10) 0.2880(8) 0.8983(6) 0.081(4) Uani 1 1 d . . . . .
H72 H 1.6008 0.3102 0.8892 0.097 Uiso 1 1 calc R . . . .
C38 C -0.2496(8) 0.0716(7) 0.6244(5) 0.061(3) Uani 1 1 d . . . . .
H38A H -0.3086 0.0345 0.6174 0.073 Uiso 1 1 calc R . . . .
H38B H -0.1850 0.0470 0.6378 0.073 Uiso 1 1 calc R . . . .
C69 C 1.3762(9) 0.2256(7) 0.9255(5) 0.064(3) Uani 1 1 d . . . . .
H69 H 1.3190 0.2045 0.9356 0.077 Uiso 1 1 calc R . . . .
C73 C 1.4553(9) 0.2586(7) 0.8501(5) 0.063(3) Uani 1 1 d . . . . .
H73 H 1.4536 0.2596 0.8080 0.076 Uiso 1 1 calc R . . . .
C28 C 0.2879(8) 0.4253(7) 0.2657(5) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.3601 0.4389 0.2754 0.076 Uiso 1 1 calc R . . . .
C23 C 0.0923(10) 0.1928(8) 0.0768(6) 0.083(4) Uani 1 1 d . . . . .
H23 H 0.1418 0.1569 0.0850 0.099 Uiso 1 1 calc R . . . .
C39 C -0.2566(9) 0.1358(8) 0.6736(6) 0.064(3) Uani 1 1 d . U . . .
B2 B -0.1326(9) 0.4680(7) 0.3433(5) 0.044(3) Uani 1 1 d . . . . .
C03P C 0.8914(11) 0.4594(8) 0.9242(7) 0.087(4) Uani 1 1 d . . . . .
H03C H 0.9385 0.4494 0.8953 0.104 Uiso 1 1 calc R . . . .
H03D H 0.8579 0.5071 0.9204 0.104 Uiso 1 1 calc R . . . .
B1 B -0.3368(9) 0.2230(7) 0.1168(5) 0.042(3) Uani 1 1 d . . . . .
C70 C 1.4657(10) 0.2540(8) 0.9721(6) 0.076(4) Uani 1 1 d . . . . .
H70 H 1.4695 0.2516 1.0142 0.091 Uiso 1 1 calc R . . . .
B3 B 1.0776(9) 0.3063(7) 0.8648(5) 0.046(3) Uani 1 1 d . . . . .
C89 C 0.5235(9) 0.3360(8) 0.3048(6) 0.070(4) Uani 1 1 d . . . . .
H89 H 0.5308 0.2988 0.2681 0.084 Uiso 1 1 calc R . . . .
C03V C 0.8078(12) 0.3940(9) 0.9028(9) 0.114(6) Uani 1 1 d D . . . .
H03E H 0.8413 0.3477 0.9108 0.137 Uiso 1 1 calc R . . B 1
H03F H 0.7584 0.4065 0.9301 0.137 Uiso 1 1 calc R . . B 1
C03W C 0.9548(11) 0.4710(8) 0.9907(7) 0.087(4) Uani 1 1 d . . . . .
H03G H 0.9811 0.4216 0.9960 0.104 Uiso 1 1 calc R . . . .
H03H H 0.9091 0.4873 1.0200 0.104 Uiso 1 1 calc R . . . .
C94 C 1.1523(11) 0.1301(8) 0.4984(6) 0.077(4) Uani 1 1 d . U . . .
H94 H 1.1547 0.0814 0.4706 0.093 Uiso 1 1 calc R . . . .
C03Y C 0.3060(15) 0.0192(11) -0.0905(8) 0.127(3) Uani 1 1 d . . . . .
H03A H 0.3273 -0.0339 -0.0965 0.152 Uiso 1 1 calc R . . . .
H03B H 0.3625 0.0505 -0.0960 0.152 Uiso 1 1 calc R . . . .
O19 O 1.3747(12) 0.1015(8) 0.4990(7) 0.053(4) Uiso 0.5 1 d . . P C 1
H19 H 1.4383 0.0944 0.5041 0.079 Uiso 0.5 1 calc GR . P C 1
C40 C -0.2579(10) 0.1910(8) 0.7151(6) 0.077(4) Uani 1 1 d . U . . .
H40 H -0.2589 0.2352 0.7483 0.092 Uiso 1 1 calc R . . . .
C041 C 0.2077(14) 0.0204(10) -0.1420(8) 0.127(3) Uani 1 1 d . . . . .
H04A H 0.2245 0.0084 -0.1834 0.190 Uiso 1 1 calc GR . . . .
H04B H 0.1807 0.0711 -0.1334 0.190 Uiso 1 1 calc GR . . . .
H04C H 0.1552 -0.0177 -0.1422 0.190 Uiso 1 1 calc GR . . . .
C042 C 0.3908(14) 0.0418(11) 0.0247(8) 0.127(3) Uani 1 1 d . . . . .
H04D H 0.4508 0.0673 0.0172 0.152 Uiso 1 1 calc R . . . .
H04E H 0.4044 -0.0127 0.0197 0.152 Uiso 1 1 calc R . . . .
C043 C 0.2935(15) 0.0476(11) -0.0259(8) 0.127(3) Uani 1 1 d . . . . .
H04F H 0.2346 0.0182 -0.0211 0.152 Uiso 1 1 calc R . . . .
H04G H 0.2763 0.1016 -0.0190 0.152 Uiso 1 1 calc R . . . .
C044 C 0.3834(15) 0.0772(10) 0.0930(8) 0.127(3) Uani 1 1 d . . . . .
H04H H 0.3219 0.0528 0.0998 0.152 Uiso 1 1 calc R . . . .
H04I H 0.4453 0.0649 0.1220 0.152 Uiso 1 1 calc R . . . .
C045 C 0.3718(14) 0.1881(10) 0.1779(8) 0.127(3) Uani 1 1 d . . . . .
H04J H 0.3171 0.1587 0.1862 0.190 Uiso 1 1 calc GR . . . .
H04K H 0.3569 0.2420 0.1865 0.190 Uiso 1 1 calc GR . . . .
H04L H 0.4387 0.1824 0.2053 0.190 Uiso 1 1 calc GR . . . .
C046 C 0.750(2) 0.3754(18) 0.8396(14) 0.087(4) Uani 0.5 1 d . . P D 1
H04O H 0.7920 0.3462 0.8124 0.130 Uiso 0.5 1 calc GR . P D 1
H04P H 0.7317 0.4223 0.8271 0.130 Uiso 0.5 1 calc GR . P D 1
H04Q H 0.6870 0.3447 0.8352 0.130 Uiso 0.5 1 calc GR . P D 1
C047 C 0.3758(15) 0.1590(10) 0.1102(8) 0.127(3) Uani 1 1 d . . . . .
H04M H 0.3125 0.1721 0.0827 0.152 Uiso 1 1 calc R . . . .
H04N H 0.4364 0.1843 0.1032 0.152 Uiso 1 1 calc R . . . .
O19A O 1.3256(12) 0.0807(9) 0.4588(7) 0.060(4) Uiso 0.5 1 d . . P A 2
C96 C 1.362(2) 0.1759(15) 0.5291(12) 0.052(7) Uiso 0.5 1 d . . P C 1
C96A C 1.3216(16) 0.1381(12) 0.4996(9) 0.038(4) Uiso 0.5 1 d . . P A 2
O18 O 1.4345(12) 0.2173(9) 0.5491(7) 0.053(4) Uiso 0.5 1 d . . P C 1
H03V H 0.756(15) 0.395(16) 0.864(6) 0.079 Uiso 0.5 1 d DR . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.0020 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N2 151.1(3) . . ?
N6 Fe1 N5 78.7(3) . . ?
N6 Fe1 N4 87.8(3) . . ?
N6 Fe1 N3 155.5(3) . . ?
N6 Fe1 N2 85.0(3) . . ?
N6 Fe1 N1 112.1(3) . . ?
N4 Fe1 N5 114.8(3) . . ?
N4 Fe1 N3 79.5(3) . . ?
N4 Fe1 N2 88.1(3) . . ?
N3 Fe1 N5 87.6(3) . . ?
N3 Fe1 N2 115.0(3) . . ?
N1 Fe1 N5 85.8(3) . . ?
N1 Fe1 N4 154.4(3) . . ?
N1 Fe1 N3 86.7(3) . . ?
N1 Fe1 N2 78.3(3) . . ?
N15 Fe2 N12 152.3(3) . . ?
N15 Fe2 N13 87.5(3) . . ?
N15 Fe2 N11 87.4(3) . . ?
N16 Fe2 N15 77.2(3) . . ?
N16 Fe2 N12 87.8(3) . . ?
N16 Fe2 N13 151.9(3) . . ?
N16 Fe2 N14 86.2(3) . . ?
N16 Fe2 N11 115.4(3) . . ?
N13 Fe2 N12 114.7(3) . . ?
N14 Fe2 N15 113.8(3) . . ?
N14 Fe2 N12 87.9(3) . . ?
N14 Fe2 N13 78.7(3) . . ?
N14 Fe2 N11 153.3(3) . . ?
N11 Fe2 N12 78.1(3) . . ?
N11 Fe2 N13 86.7(3) . . ?
C2 S2 C46 98.2(4) . . ?
C90 S4 C51 97.2(4) . . ?
C1 S1 C31 104.0(5) . . ?
C50 S3 C80 102.3(5) . . ?
N12 O12 B4 113.0(7) . . ?
N6 O6 B2 110.6(7) . . ?
N13 O13 B3 112.1(7) . . ?
N5 O5 B1 111.3(7) . . ?
N11 O11 B3 110.6(7) . . ?
N16 O16 B4 112.2(7) . . ?
N4 O4 B2 112.3(7) . . ?
N14 O14 B4 110.1(7) . . ?
N3 O3 B1 111.5(7) . . ?
N1 O1 B1 110.5(7) . . ?
N2 O2 B2 111.7(7) . . ?
N15 O15 B3 113.3(7) . . ?
O5 N5 Fe1 122.1(6) . . ?
C5 N5 Fe1 118.8(6) . . ?
C5 N5 O5 117.0(8) . . ?
O15 N15 Fe2 120.3(6) . . ?
C54 N15 Fe2 120.6(6) . . ?
C54 N15 O15 118.5(8) . . ?
O6 N6 Fe1 123.8(6) . . ?
C6 N6 Fe1 119.5(6) . . ?
C6 N6 O6 114.6(8) . . ?
O16 N16 Fe2 121.3(5) . . ?
C55 N16 Fe2 121.5(6) . . ?
C55 N16 O16 115.3(8) . . ?
O12 N12 Fe2 120.4(6) . . ?
C51 N12 Fe2 119.2(6) . . ?
C51 N12 O12 118.7(7) . . ?
O13 N13 Fe2 120.8(6) . . ?
C52 N13 Fe2 119.2(6) . . ?
C52 N13 O13 118.0(8) . . ?
O4 N4 Fe1 122.4(5) . . ?
C4 N4 Fe1 118.6(6) . . ?
C4 N4 O4 116.6(8) . . ?
O14 N14 Fe2 123.8(6) . . ?
C53 N14 Fe2 119.3(6) . . ?
C53 N14 O14 115.9(8) . . ?
O3 N3 Fe1 123.1(6) . . ?
C3 N3 Fe1 117.8(6) . . ?
C3 N3 O3 116.7(7) . . ?
O11 N11 Fe2 123.4(5) . . ?
C50 N11 Fe2 119.5(6) . . ?
C50 N11 O11 115.8(7) . . ?
O2 N2 Fe1 121.4(6) . . ?
C2 N2 Fe1 117.9(6) . . ?
C2 N2 O2 117.9(7) . . ?
O1 N1 Fe1 123.8(6) . . ?
C1 N1 Fe1 119.5(6) . . ?
C1 N1 O1 115.2(8) . . ?
N3 C3 C4 111.6(8) . . ?
N3 C3 C7 123.7(8) . . ?
C4 C3 C7 124.7(9) . . ?
C41 C42 C43 118.6(9) . . ?
C37 N7 C38 121.9(9) . . ?
N5 C5 C19 125.6(8) . . ?
N5 C5 C6 111.0(8) . . ?
C6 C5 C19 123.4(9) . . ?
C86 N17 C87 120.6(9) . . ?
C46 C41 C42 121.4(10) . . ?
C30 C25 C6 121.7(9) . . ?
C30 C25 C26 119.0(9) . . ?
C26 C25 C6 119.3(8) . . ?
C42 C43 C47 120.9(9) . . ?
C42 C43 C44 120.1(9) . . ?
C44 C43 C47 118.9(9) . . ?
C61 C56 C52 118.9(10) . . ?
C57 C56 C52 122.4(9) . . ?
C57 C56 C61 118.5(10) . . ?
C31 C32 C33 120.8(10) . . ?
O8 C47 O9 122.6(10) . . ?
O8 C47 C43 123.2(9) . . ?
O9 C47 C43 114.3(9) . . ?
C45 C44 C43 120.8(9) . . ?
C29 C30 C25 121.9(10) . . ?
C91 C90 S4 119.6(8) . . ?
C95 C90 S4 121.8(9) . . ?
C95 C90 C91 118.6(11) . . ?
N15 C54 C68 122.6(9) . . ?
N15 C54 C55 111.3(8) . . ?
C55 C54 C68 125.8(9) . . ?
N4 C4 C3 111.1(9) . . ?
N4 C4 C13 124.0(8) . . ?
C3 C4 C13 124.5(9) . . ?
C66 C67 C62 121.1(11) . . ?
C18 C13 C4 122.0(10) . . ?
C14 C13 C4 120.1(9) . . ?
C14 C13 C18 117.9(10) . . ?
C85 C84 C83 119.3(10) . . ?
C80 C85 C84 121.1(10) . . ?
N14 C53 C52 111.1(9) . . ?
N14 C53 C62 124.9(9) . . ?
C52 C53 C62 123.9(9) . . ?
C67 C66 C65 118.5(11) . . ?
C31 C36 C35 120.6(9) . . ?
C83 C82 C81 123.6(10) . . ?
C34 C33 C32 118.7(9) . . ?
C20 C19 C5 120.2(10) . . ?
C24 C19 C5 121.3(9) . . ?
C24 C19 C20 118.4(10) . . ?
N6 C6 C5 110.9(8) . . ?
N6 C6 C25 124.7(8) . . ?
C5 C6 C25 124.2(9) . . ?
C69 C68 C54 120.0(10) . . ?
C73 C68 C54 121.2(9) . . ?
C73 C68 C69 118.8(10) . . ?
N13 C52 C56 124.9(9) . . ?
N13 C52 C53 111.0(8) . . ?
C53 C52 C56 124.1(9) . . ?
C41 C46 S2 120.0(8) . . ?
C41 C46 C45 119.9(9) . . ?
C45 C46 S2 120.0(7) . . ?
C17 C18 C13 119.4(11) . . ?
C27 C26 C25 117.9(9) . . ?
C92 C91 C90 120.5(11) . . ?
C60 C61 C56 120.3(11) . . ?
C62 C63 C64 120.1(10) . . ?
C84 C83 C86 118.4(10) . . ?
C82 C83 C84 118.2(9) . . ?
C82 C83 C86 123.4(10) . . ?
N2 C2 S2 120.9(7) . . ?
N2 C2 C1 111.8(8) . . ?
C1 C2 S2 127.2(7) . . ?
C32 C31 S1 117.8(8) . . ?
C36 C31 S1 122.3(7) . . ?
C36 C31 C32 119.6(9) . . ?
C33 C34 C37 119.3(9) . . ?
C35 C34 C33 121.4(9) . . ?
C35 C34 C37 118.9(9) . . ?
O17 C86 N17 122.1(10) . . ?
O17 C86 C83 121.3(10) . . ?
N17 C86 C83 116.6(10) . . ?
C44 C45 C46 119.2(9) . . ?
C11 C12 C7 119.8(10) . . ?
C12 C7 C3 117.7(9) . . ?
C8 C7 C3 122.1(10) . . ?
C8 C7 C12 120.2(9) . . ?
N16 C55 C54 109.0(8) . . ?
N16 C55 C74 125.4(9) . . ?
C54 C55 C74 125.3(8) . . ?
C75 C76 C77 118.8(10) . . ?
C82 C81 C80 117.6(10) . . ?
C78 C79 C74 119.3(9) . . ?
C64 C65 C66 122.1(11) . . ?
C16 C15 C14 120.4(11) . . ?
N1 C1 S1 117.0(7) . . ?
N1 C1 C2 110.6(8) . . ?
C2 C1 S1 132.3(7) . . ?
C7 C8 C9 119.4(11) . . ?
C78 C77 C76 120.3(10) . . ?
C15 C14 C13 121.7(10) . . ?
C67 C62 C53 120.8(10) . . ?
C63 C62 C67 119.9(10) . . ?
C63 C62 C53 119.3(9) . . ?
C30 C29 C28 119.9(10) . . ?
C22 C21 C20 122.2(11) . . ?
C94 C95 C90 121.0(12) . . ?
C76 C75 C74 121.3(10) . . ?
C85 C80 S3 124.0(8) . . ?
C85 C80 C81 120.1(9) . . ?
C81 C80 S3 115.9(8) . . ?
C61 C60 C59 120.4(10) . . ?
C21 C20 C19 117.9(11) . . ?
C65 C64 C63 118.4(11) . . ?
C15 C16 C17 118.9(11) . . ?
C77 C78 C79 120.8(10) . . ?
C34 C35 C36 118.9(9) . . ?
C11 C10 C9 121.3(11) . . ?
N11 C50 S3 119.8(7) . . ?
N11 C50 C51 109.5(8) . . ?
C51 C50 S3 130.5(7) . . ?
C18 C17 C16 121.5(11) . . ?
C70 C71 C72 119.8(11) . . ?
C58 C57 C56 120.5(10) . . ?
F4 B4 O12 108.7(7) . . ?
F4 B4 O16 109.9(8) . . ?
F4 B4 O14 105.8(8) . . ?
O12 B4 O14 109.7(8) . . ?
O16 B4 O12 112.7(8) . . ?
O16 B4 O14 109.8(7) . . ?
C79 C74 C55 120.6(8) . . ?
C75 C74 C55 119.9(9) . . ?
C75 C74 C79 119.5(9) . . ?
C19 C24 C23 122.6(11) . . ?
C28 C27 C26 121.8(10) . . ?
C89 C88 C87 178.4(13) . . ?
N12 C51 S4 122.7(7) . . ?
N12 C51 C50 112.4(8) . . ?
C50 C51 S4 124.3(7) . . ?
C57 C58 C59 120.4(11) . . ?
C88 C87 N17 114.5(10) . . ?
C10 C9 C8 120.0(11) . . ?
C58 C59 C60 119.7(10) . . ?
C21 C22 C23 119.7(12) . . ?
C10 C11 C12 119.3(11) . . ?
C91 C92 C93 118.9(12) . . ?
N7 C37 C34 117.4(9) . . ?
O7 C37 N7 121.3(10) . . ?
O7 C37 C34 121.3(10) . . ?
C92 C93 C96 98.6(14) . . ?
C92 C93 C96A 131.3(15) . . ?
C94 C93 C92 120.1(13) . . ?
C94 C93 C96 141.1(16) . . ?
C94 C93 C96A 108.5(14) . . ?
C71 C72 C73 120.3(13) . . ?
C39 C38 N7 114.0(10) . . ?
C70 C69 C68 119.6(12) . . ?
C68 C73 C72 120.2(11) . . ?
C27 C28 C29 119.2(10) . . ?
C24 C23 C22 119.2(12) . . ?
C40 C39 C38 176.9(14) . . ?
F2 B2 O6 108.1(8) . . ?
F2 B2 O4 108.8(9) . . ?
F2 B2 O2 107.2(8) . . ?
O6 B2 O2 108.7(8) . . ?
O4 B2 O6 112.2(8) . . ?
O4 B2 O2 111.7(8) . . ?
C03W C03P C03V 114.3(13) . . ?
F1 B1 O5 107.6(8) . . ?
F1 B1 O3 108.9(8) . . ?
F1 B1 O1 106.9(8) . . ?
O5 B1 O1 110.7(8) . . ?
O3 B1 O5 111.3(8) . . ?
O3 B1 O1 111.3(8) . . ?
C71 C70 C69 121.2(12) . . ?
F3 B3 O13 109.1(9) . . ?
F3 B3 O11 108.6(10) . . ?
F3 B3 O15 107.0(8) . . ?
O11 B3 O13 110.6(8) . . ?
O11 B3 O15 111.8(8) . . ?
O15 B3 O13 109.6(9) . . ?
C046 C03V C03P 117.9(19) . . ?
C03P C03W C03W 114.3(16) . 2_767 ?
C93 C94 C95 120.9(13) . . ?
C043 C03Y C041 114.0(17) . . ?
C043 C042 C044 114.4(17) . . ?
C03Y C043 C042 113.1(17) . . ?
C047 C044 C042 115.6(16) . . ?
C044 C047 C045 111.3(16) . . ?
O19 C96 C93 103(2) . . ?
O18 C96 C93 139(2) . . ?
O18 C96 O19 118(3) . . ?
O18A C96A C93 106.6(18) . . ?
O19A C96A O18A 119.2(19) . . ?
O19A C96A C93 133.9(19) . . ?
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 N5 1.910(8) . ?
Fe1 N6 1.877(8) . ?
Fe1 N4 1.894(8) . ?
Fe1 N3 1.895(8) . ?
Fe1 N2 1.929(7) . ?
Fe1 N1 1.890(8) . ?
Fe2 N15 1.901(7) . ?
Fe2 N16 1.884(8) . ?
Fe2 N12 1.914(7) . ?
Fe2 N13 1.913(8) . ?
Fe2 N14 1.886(8) . ?
Fe2 N11 1.902(8) . ?
S2 C46 1.784(10) . ?
S2 C2 1.772(9) . ?
S4 C90 1.777(11) . ?
S4 C51 1.783(9) . ?
S1 C31 1.772(10) . ?
S1 C1 1.754(10) . ?
S3 C80 1.773(9) . ?
S3 C50 1.727(10) . ?
F4 B4 1.363(12) . ?
F2 B2 1.368(12) . ?
F1 B1 1.361(11) . ?
O12 N12 1.372(9) . ?
O12 B4 1.464(12) . ?
F3 B3 1.352(12) . ?
O6 N6 1.369(9) . ?
O6 B2 1.490(14) . ?
O13 N13 1.378(9) . ?
O13 B3 1.484(13) . ?
O5 N5 1.372(9) . ?
O5 B1 1.486(13) . ?
O11 N11 1.360(9) . ?
O11 B3 1.471(13) . ?
O16 N16 1.401(9) . ?
O16 B4 1.447(12) . ?
O4 N4 1.360(9) . ?
O4 B2 1.461(12) . ?
O14 N14 1.367(9) . ?
O14 B4 1.522(13) . ?
O3 N3 1.369(9) . ?
O3 B1 1.466(13) . ?
O1 N1 1.367(9) . ?
O1 B1 1.501(13) . ?
O8 C47 1.229(11) . ?
O2 N2 1.361(9) . ?
O2 B2 1.506(13) . ?
O15 N15 1.369(10) . ?
O15 B3 1.484(14) . ?
N5 C5 1.316(12) . ?
O9 C47 1.322(11) . ?
N15 C54 1.305(12) . ?
N6 C6 1.330(11) . ?
O17 C86 1.255(12) . ?
N16 C55 1.326(11) . ?
N12 C51 1.286(11) . ?
N13 C52 1.316(12) . ?
N4 C4 1.316(11) . ?
N14 C53 1.340(12) . ?
N3 C3 1.328(12) . ?
N11 C50 1.330(10) . ?
N2 C2 1.313(11) . ?
N1 C1 1.333(11) . ?
C3 C4 1.444(12) . ?
C3 C7 1.488(12) . ?
C42 C41 1.392(13) . ?
C42 C43 1.394(13) . ?
N7 C37 1.320(12) . ?
N7 C38 1.462(12) . ?
C5 C19 1.458(13) . ?
C5 C6 1.444(12) . ?
N17 C86 1.329(13) . ?
N17 C87 1.456(12) . ?
C41 C46 1.378(13) . ?
C25 C30 1.377(12) . ?
C25 C6 1.448(13) . ?
C25 C26 1.418(13) . ?
C43 C47 1.478(14) . ?
C43 C44 1.396(13) . ?
C56 C52 1.457(13) . ?
C56 C61 1.398(13) . ?
C56 C57 1.393(14) . ?
C32 C33 1.396(13) . ?
C32 C31 1.377(13) . ?
C44 C45 1.378(13) . ?
C30 C29 1.345(13) . ?
C90 C91 1.377(14) . ?
C90 C95 1.373(14) . ?
C54 C68 1.477(12) . ?
C54 C55 1.452(13) . ?
C4 C13 1.485(13) . ?
O18A C96A 1.32(3) . ?
C67 C66 1.380(14) . ?
C67 C62 1.380(13) . ?
C13 C18 1.409(14) . ?
C13 C14 1.379(14) . ?
C84 C85 1.384(13) . ?
C84 C83 1.413(14) . ?
C85 C80 1.370(14) . ?
C53 C52 1.446(13) . ?
C53 C62 1.475(14) . ?
C66 C65 1.394(15) . ?
C36 C31 1.372(13) . ?
C36 C35 1.407(13) . ?
C82 C83 1.366(14) . ?
C82 C81 1.369(13) . ?
O7 C37 1.213(13) . ?
C33 C34 1.387(13) . ?
C19 C20 1.425(13) . ?
C19 C24 1.356(14) . ?
C68 C69 1.403(14) . ?
C68 C73 1.375(15) . ?
C46 C45 1.400(13) . ?
C18 C17 1.380(14) . ?
C26 C27 1.381(14) . ?
C91 C92 1.378(14) . ?
C61 C60 1.376(14) . ?
C63 C62 1.378(14) . ?
C63 C64 1.420(14) . ?
C83 C86 1.494(13) . ?
C2 C1 1.436(13) . ?
C34 C35 1.367(12) . ?
C34 C37 1.504(14) . ?
C12 C7 1.422(14) . ?
C12 C11 1.385(13) . ?
C7 C8 1.368(14) . ?
C55 C74 1.455(13) . ?
C76 C77 1.400(15) . ?
C76 C75 1.371(14) . ?
C81 C80 1.413(14) . ?
C79 C78 1.387(13) . ?
C79 C74 1.391(13) . ?
C65 C64 1.363(14) . ?
C15 C14 1.374(14) . ?
C15 C16 1.371(16) . ?
C8 C9 1.405(14) . ?
C77 C78 1.368(13) . ?
C29 C28 1.391(15) . ?
C21 C20 1.391(16) . ?
C21 C22 1.343(16) . ?
C95 C94 1.363(16) . ?
C75 C74 1.388(12) . ?
C60 C59 1.381(15) . ?
C16 C17 1.380(16) . ?
C10 C9 1.381(16) . ?
C10 C11 1.379(16) . ?
C50 C51 1.454(12) . ?
C71 C72 1.371(17) . ?
C71 C70 1.352(18) . ?
C57 C58 1.377(14) . ?
C24 C23 1.370(16) . ?
C27 C28 1.370(13) . ?
C88 C87 1.454(16) . ?
C88 C89 1.175(16) . ?
C58 C59 1.379(15) . ?
C22 C23 1.387(17) . ?
C92 C93 1.399(16) . ?
C93 C94 1.332(17) . ?
C93 C96 1.62(3) . ?
C93 C96A 1.44(2) . ?
C72 C73 1.395(15) . ?
C38 C39 1.409(16) . ?
C69 C70 1.386(15) . ?
C39 C40 1.188(17) . ?
C03P C03V 1.526(19) . ?
C03P C03W 1.501(18) . ?
C03V C046 1.41(3) . ?
C03W C03W 1.50(2) 2_767 ?
C03Y C041 1.54(2) . ?
C03Y C043 1.47(2) . ?
O19 C96 1.38(3) . ?
C042 C043 1.54(2) . ?
C042 C044 1.54(2) . ?
C044 C047 1.45(2) . ?
C045 C047 1.50(2) . ?
O19A C96A 1.21(2) . ?
C96 O18 1.14(3) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.846(7)
2 0.154(7)
