#------------------------------------------------------------------------------
#$Date: 2015-11-05 02:37:42 +0200 (Thu, 05 Nov 2015) $
#$Revision: 170017 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/47/4124748.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_4124748
loop_
_publ_author_name
'Gaudette, Alexandra I.'
'Jeon, Ie-Rang'
'Anderson, John S.'
'Grandjean, Fernande'
'Long, Gary J.'
'Harris, T. David'
_publ_section_title
;
 Electron Hopping through Double-Exchange Coupling in a Mixed-Valence
 Diiminobenzoquinone-Bridged Fe2 Complex.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12617
_journal_page_last               12626
_journal_paper_doi               10.1021/jacs.5b07251
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '2(C32 H33 Br Fe N5 O), 2(C32 H12 B F24)'
_chemical_formula_sum            'C128.07 H90.04 B2 Br2 F48 Fe2 N10 O2'
_chemical_formula_weight         3006.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2015-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-15 # Formatted by publCIF

;
_cell_angle_alpha                88.986(2)
_cell_angle_beta                 88.420(2)
_cell_angle_gamma                78.267(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2741(5)
_cell_length_b                   20.2397(8)
_cell_length_c                   26.2330(10)
_cell_measurement_temperature    100
_cell_volume                     6377.8(4)
_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      99.99
_diffrn_measured_fraction_theta_full 0.656
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_laue_measured_fraction_full 0.656
_diffrn_reflns_laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26420
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         54.300
_diffrn_reflns_theta_min         1.685
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0486 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9139.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             3017
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1895
_refine_ls_number_reflns         15160
_refine_ls_number_restraints     2172
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²+23.0356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12000
_reflns_number_total             15160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b07251_si_002.cif
_cod_data_source_block           aig79
_cod_database_code               4124748
_publcif_datablock.id            {7eab92cb-37f4-4dbf-b07a-30b348fcafd6}
_shelxl_version_number           2013-4
_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   0.837
_shelx_estimated_absorpt_t_min   0.615
_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. Restrained distances
 F11-C96 \\sim F12-C96 \\sim F10-C96
 with sigma of 0.02
 F12-C96 \\sim F11-C96 \\sim F10-C96
 with sigma of 0.02
 F12-C96 \\sim F11-C96 \\sim F10-C96 \\sim F9-C95 \\sim F8-C95 \\sim F7-C95
 with sigma of 0.02
 N2-C20 \\sim C21-C22 \\sim C23-C24
 with sigma of 0.02
 F9-C95 \\sim F8-C95 \\sim F7-C95 \\sim F6-C79 \\sim F4-C79 \\sim F5-C79
 with sigma of 0.02
 F11-C96 \\sim F10-C96 \\sim F12-C96 \\sim F17-C87 \\sim F16-C87 \\sim F18-C87
 with sigma of 0.02
 F8-C95 \\sim F7-C95 \\sim F9-C95
 with sigma of 0.02
 N2-C20 \\sim C21-C22 \\sim C23-C24
 with sigma of 0.02
 C20-C21 \\sim C22-C23 \\sim C24-N2 \\sim C27-C28 \\sim C29-C30 \\sim C31-N3
 with sigma of 0.02
 C23-C24 \\sim C23-C22 \\sim C22-C21 \\sim C21-C20 \\sim N2-C20 \\sim N2-C24
\\sim N9-C45 \\sim C46-C45 ~
 C46-C47 \\sim C48-C47 \\sim C48-C49 \\sim N9-C49
 with sigma of 0.02
 C37-C38 \\sim C38-C39 \\sim C40-C41 \\sim C40-C39 \\sim C41-C36 \\sim C37-C36
 with sigma of 0.02
 C48-C49 \\sim C48-C47 \\sim C46-C47 \\sim C46-C45 \\sim N9-C45 \\sim N9-C49
 with sigma of 0.02
 C131-C121 \\sim C130-C131 \\sim C130-C129 \\sim C129-C123
 with sigma of 0.02
 C130-C132 \\sim F52-C132 \\sim F54-C132 \\sim F53-C132
 with sigma of 0.02
 C69-F29 \\sim C69-F30 \\sim C69-F28 \\sim F29-F30 \\sim F29-F28 \\sim F30-F28
 with sigma of 0.04
 C71-C69 \\sim C71-F29 \\sim C71-F30 \\sim C71-F28
 with sigma of 0.02
 F27-F25 \\sim F27-F26 \\sim F25-F26
 with sigma of 0.04
 C3A-C69 \\sim C3A-F27 \\sim C3A-F25 \\sim C3A-F26
 with sigma of 0.02
 C67-F22 \\sim F22-F24 \\sim F22-F23 \\sim F24-F23
 with sigma of 0.04
 C72-C67 \\sim C72-F22 \\sim C72-F24 \\sim C72-F23
 with sigma of 0.02
3. Restrained planarity
 C49, C47, C48, C46, C45, N9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C132) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C104) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C3A)=Sof(F27)=Sof(F25)=Sof(F26)=1-FVAR(1)
 Sof(C71)=Sof(F29)=Sof(F30)=Sof(F28)=FVAR(1)
 Sof(C1AB)=Sof(F20)=Sof(F21)=Sof(F19)=1-FVAR(2)
 Sof(F22)=Sof(F24)=Sof(F23)=Sof(C72)=FVAR(2)
 Sof(F55)=Sof(F56)=Sof(F57)=Sof(C127)=Sof(C126)=Sof(H126)=Sof(C125)=Sof(C124)=
 Sof(H124)=1-FVAR(3)
 Sof(C129)=Sof(H129)=Sof(C130)=Sof(C131)=Sof(H131)=Sof(C132)=Sof(F52)=Sof(F53)=
 Sof(F54)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C26(H26a,H26b), C44(H44a,H44b), C58(H58a,H58b), C51(H51a,
 H51b), C12(H12a,H12b)
7.b Aromatic/amide H refined with riding coordinates:
 C114(H114), C98(H98), C94(H94), C90(H90), C118(H118), C122(H122), C92(H92),
 C106(H106), C6(H6), C8(H8), C102(H102), C110(H110), C7(H7), C39(H39), C28(H28),
  C21(H21), C38(H38), C78(H78), C100(H100), C74(H74), C116(H116), C40(H40),
 C108(H108), C86(H86), C70(H70), C22(H22), C23(H23), C47(H47), C76(H76),
 C30(H30), C55(H55), C29(H29), C16(H16), C53(H53), C66(H66), C15(H15), C84(H84),
  C14(H14), C60(H60), C46(H46), C54(H54), C62(H62), C48(H48), C61(H61),
 C68(H68), C82(H82), C126(H126), C124(H124), C129(H129), C131(H131)
7.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C25(H25a,H25b,H25c), C10(H10a,H10b,H10c), C32(H32a,H32b,
 H32c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C57(H57a,H57b,H57c), C18(H18a,
 H18b,H18c), C64(H64a,H64b,H64c), C50(H50a,H50b,H50c)
;
_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
Br01 Br -0.15892(9) 0.56185(5) -0.09768(3) 0.0821(4) Uani 1 1 d . U . . .
Fe1 Fe -0.16454(9) 0.67308(6) 0.06585(4) 0.0469(3) Uani 1 1 d . U . . .
Fe2 Fe 0.83889(11) 0.85580(6) 0.55474(4) 0.0563(4) Uani 1 1 d . U . . .
Br04 Br 0.89289(15) 0.96588(8) 0.39070(4) 0.1376(7) Uani 1 1 d . U . . .
F11 F 0.2337(4) 1.0446(2) 0.71681(16) 0.0750(13) Uani 1 1 d D U . . .
F12 F 0.1819(4) 1.1203(2) 0.77254(16) 0.0708(12) Uani 1 1 d D U . . .
F10 F 0.0609(4) 1.0813(2) 0.73276(19) 0.0777(13) Uani 1 1 d D U . . .
F8 F -0.1035(4) 1.0280(3) 0.8981(2) 0.0856(15) Uani 1 1 d D U . . .
O1 O -0.1591(4) 0.6140(2) 0.00628(18) 0.0554(12) Uani 1 1 d . U . . .
F7 F -0.0718(5) 0.9203(3) 0.9002(2) 0.0926(16) Uani 1 1 d D U . . .
F39 F 0.6567(4) 0.8010(3) 0.2960(2) 0.0881(15) Uani 1 1 d . U . . .
F36 F 0.7604(4) 0.5189(4) 0.3876(3) 0.112(2) Uani 1 1 d . U . . .
F9 F 0.0043(5) 0.9736(4) 0.9526(2) 0.110(2) Uani 1 1 d D U . . .
N1 N 0.0373(5) 0.4201(3) -0.0847(2) 0.0502(14) Uani 1 1 d . U . . .
F31 F 0.4026(5) 0.4814(3) 0.1967(2) 0.111(2) Uani 1 1 d . U . . .
F43 F -0.0441(6) 0.7409(4) 0.2727(2) 0.117(2) Uani 1 1 d . U . . .
N2 N -0.0321(5) 0.7344(3) 0.0408(2) 0.0541(14) Uani 1 1 d D U . . .
N8 N 0.7462(5) 0.7852(3) 0.5140(2) 0.0551(14) Uani 1 1 d . U . . .
O2 O 0.8595(6) 0.9128(3) 0.4947(2) 0.092(2) Uani 1 1 d . U . . .
N5 N -0.1646(6) 0.7431(3) 0.1295(2) 0.0604(15) Uani 1 1 d . U . . .
N6 N 0.9392(6) 0.9286(3) 0.5818(2) 0.0666(18) Uani 1 1 d . U . . .
N10 N 0.8271(6) 0.7851(3) 0.6182(2) 0.0609(15) Uani 1 1 d . U . . .
F14 F 0.0650(5) 0.6888(4) 0.8160(2) 0.114(2) Uani 1 1 d . U . . .
F45 F -0.0883(5) 0.7816(4) 0.3447(3) 0.124(2) Uani 1 1 d . U . . .
N3 N -0.2759(5) 0.7702(3) 0.0339(2) 0.0608(15) Uani 1 1 d D U . . .
F37 F 0.5343(5) 0.8826(3) 0.3163(3) 0.124(2) Uani 1 1 d . U . . .
F47 F 0.1435(6) 0.4952(4) 0.4542(3) 0.127(2) Uani 1 1 d . U . . .
F41 F 0.1696(7) 0.7576(5) 0.1839(3) 0.149(3) Uani 1 1 d . U . . .
F2 F 0.3017(5) 0.8779(5) 1.0588(2) 0.134(3) Uani 1 1 d . U . . .
F44 F -0.1577(5) 0.7003(4) 0.3172(3) 0.125(2) Uani 1 1 d . U . . .
F6 F 0.4523(7) 0.5949(4) 0.9401(3) 0.150(3) Uani 1 1 d D U . . .
C3 C 0.0135(6) 0.4622(4) -0.0472(3) 0.0509(17) Uani 1 1 d . U . . .
F51 F 0.4026(7) 0.8699(3) 0.4494(3) 0.130(3) Uani 1 1 d . U . . .
C96 C 0.1592(6) 1.0635(4) 0.7546(3) 0.0547(17) Uani 1 1 d D U . . .
C113 C 0.4418(6) 0.5859(3) 0.3314(3) 0.0462(15) Uani 1 1 d . U . . .
F3 F 0.4653(5) 0.8242(5) 1.0681(2) 0.131(3) Uani 1 1 d . U . . .
C4 C -0.0135(6) 0.4296(4) -0.1332(3) 0.0521(16) Uani 1 1 d . U . . .
C121 C 0.3840(6) 0.6748(3) 0.4088(3) 0.0500(16) Uani 1 1 d D U . . .
N4 N -0.2958(6) 0.6514(4) 0.1214(3) 0.0680(17) Uani 1 1 d . U . . .
C93 C 0.0724(6) 0.9711(4) 0.8681(3) 0.0545(17) Uani 1 1 d . U . . .
F38 F 0.5848(6) 0.8697(5) 0.2410(3) 0.147(3) Uani 1 1 d . U . . .
C91 C 0.1605(6) 1.0118(4) 0.7954(3) 0.0508(16) Uani 1 1 d . U . . .
N7 N 0.9863(6) 0.7653(4) 0.5407(3) 0.0713(17) Uani 1 1 d . U . . .
N9 N 0.6879(6) 0.9017(3) 0.6000(3) 0.0812(19) Uani 1 1 d D U . . .
F49 F 0.2629(7) 0.8625(3) 0.4915(3) 0.135(3) Uani 1 1 d . U . . .
C99 C 0.4721(7) 0.7975(4) 0.2754(3) 0.0575(18) Uani 1 1 d . U . . .
C114 C 0.4123(7) 0.5420(4) 0.2965(3) 0.0577(19) Uani 1 1 d . U . . .
H114 H 0.3368 0.5488 0.2867 0.069 Uiso 1 1 calc R . . . .
C1 C -0.0837(6) 0.5600(4) 0.0012(3) 0.0513(17) Uani 1 1 d . U . . .
C98 C 0.4541(6) 0.7508(3) 0.3129(3) 0.0508(17) Uani 1 1 d . U . . .
H98 H 0.4988 0.7449 0.3422 0.061 Uiso 1 1 calc R . . . .
C89 C 0.2544(7) 0.9082(4) 0.8392(3) 0.0571(18) Uani 1 1 d . U . . .
C105 C 0.2288(6) 0.6415(4) 0.3547(3) 0.0485(16) Uani 1 1 d . U . . .
C94 C 0.1627(7) 0.9171(4) 0.8731(3) 0.0568(18) Uani 1 1 d . U . . .
H94 H 0.1619 0.8856 0.9003 0.068 Uiso 1 1 calc R . . . .
C5 C -0.1108(7) 0.4048(4) -0.1410(3) 0.0591(18) Uani 1 1 d . U . . .
F1 F 0.4363(7) 0.9128(5) 1.0218(2) 0.143(3) Uani 1 1 d . U . . .
C90 C 0.2500(7) 0.9570(4) 0.7992(3) 0.0541(17) Uani 1 1 d . U . . .
H90 H 0.3092 0.9523 0.7745 0.065 Uiso 1 1 calc R . . . .
F48 F 0.1127(10) 0.4564(4) 0.3837(4) 0.173(4) Uani 1 1 d . U . . .
C118 C 0.5543(6) 0.5731(4) 0.3440(3) 0.0496(16) Uani 1 1 d . U . . .
H118 H 0.5793 0.6019 0.3674 0.060 Uiso 1 1 calc R . . . .
C122 C 0.3641(6) 0.7426(4) 0.4244(3) 0.0513(17) Uani 1 1 d . U . . .
H122 H 0.3359 0.7771 0.4003 0.062 Uiso 1 1 calc R . . . .
C97 C 0.3725(6) 0.7124(3) 0.3085(3) 0.0496(16) Uani 1 1 d . U . . .
C103 C 0.5612(7) 0.8366(4) 0.2836(4) 0.067(2) Uani 1 1 d . U . . .
C95 C -0.0241(7) 0.9735(4) 0.9042(3) 0.0654(19) Uani 1 1 d D U . . .
F35 F 0.7986(5) 0.5563(5) 0.3175(3) 0.147(3) Uani 1 1 d . U . . .
C20 C -0.0136(6) 0.7759(4) 0.0774(3) 0.0600(18) Uani 1 1 d D U . . .
F34 F 0.8090(6) 0.4526(5) 0.3266(4) 0.162(3) Uani 1 1 d . U . . .
C92 C 0.0711(7) 1.0183(4) 0.8298(3) 0.0547(17) Uani 1 1 d . U . . .
H92 H 0.0095 1.0550 0.8269 0.066 Uiso 1 1 calc R . . . .
C117 C 0.6301(6) 0.5196(4) 0.3232(3) 0.0619(19) Uani 1 1 d . U . . .
C36 C 0.9643(7) 0.9296(4) 0.6350(3) 0.0663(19) Uani 1 1 d D U . . .
F33 F 0.5170(8) 0.3944(4) 0.2226(4) 0.183(4) Uani 1 1 d . U . . .
F50 F 0.4148(9) 0.8471(3) 0.5258(3) 0.158(3) Uani 1 1 d . U . . .
F42 F 0.3163(8) 0.7437(5) 0.1391(3) 0.150(3) Uani 1 1 d . U . . .
C106 C 0.1346(6) 0.6872(4) 0.3394(3) 0.0531(17) Uani 1 1 d . U . . .
H106 H 0.1442 0.7294 0.3256 0.064 Uiso 1 1 calc R . . . .
C59 C 0.9977(7) 0.7205(5) 0.5787(4) 0.078(2) Uani 1 1 d . U . . .
F4 F 0.3608(7) 0.6139(4) 1.0089(3) 0.155(3) Uani 1 1 d D U . . .
C24 C 0.0111(6) 0.7425(4) -0.0067(3) 0.0622(19) Uani 1 1 d D U . . .
C19 C -0.0537(7) 0.7623(4) 0.1302(3) 0.0654(19) Uani 1 1 d . U . . .
H19A H 0.0007 0.7253 0.1461 0.079 Uiso 1 1 calc R . . . .
H19B H -0.0591 0.8031 0.1511 0.079 Uiso 1 1 calc R . . . .
F46 F -0.0190(6) 0.5104(5) 0.4283(4) 0.162(3) Uani 1 1 d . U . . .
C123 C 0.3839(7) 0.7610(4) 0.4731(3) 0.063(2) Uani 1 1 d D U . . .
C41 C 1.0568(8) 0.8842(5) 0.6528(3) 0.074(2) Uani 1 1 d D U . . .
C9 C 0.0385(7) 0.4587(4) -0.1728(3) 0.0622(19) Uani 1 1 d . U . . .
C2 C -0.0663(7) 0.5236(4) -0.0427(3) 0.0561(19) Uani 1 1 d . U . . .
C6 C -0.1504(7) 0.4084(4) -0.1904(3) 0.068(2) Uani 1 1 d . U . . .
H6 H -0.2155 0.3915 -0.1967 0.082 Uiso 1 1 calc R . . . .
C8 C -0.0052(8) 0.4597(5) -0.2219(3) 0.074(2) Uani 1 1 d . U . . .
H8 H 0.0310 0.4776 -0.2499 0.089 Uiso 1 1 calc R . . . .
C107 C 0.0281(7) 0.6751(5) 0.3432(3) 0.067(2) Uani 1 1 d . U . . .
C119 C 0.7478(8) 0.5095(6) 0.3392(4) 0.085(2) Uani 1 1 d . U . . .
C27 C -0.2673(7) 0.8232(4) 0.0647(3) 0.067(2) Uani 1 1 d D U . . .
C56 C 0.7249(8) 0.7798(5) 0.4636(3) 0.072(2) Uani 1 1 d . U . . .
C102 C 0.3143(7) 0.7219(4) 0.2639(3) 0.064(2) Uani 1 1 d . U . . .
H102 H 0.2615 0.6945 0.2582 0.077 Uiso 1 1 calc R . . . .
C110 C 0.2075(7) 0.5827(4) 0.3780(3) 0.070(2) Uani 1 1 d . U . . .
H110 H 0.2686 0.5499 0.3898 0.084 Uiso 1 1 calc R . . . .
C115 C 0.4880(8) 0.4889(4) 0.2755(4) 0.075(2) Uani 1 1 d . U . . .
C128 C 0.3687(10) 0.8328(5) 0.4857(4) 0.078(2) Uani 1 1 d . U . . .
C109 C 0.1013(7) 0.5702(5) 0.3847(4) 0.084(3) Uani 1 1 d . U . . .
C7 C -0.0993(8) 0.4351(5) -0.2299(3) 0.076(2) Uani 1 1 d . U . . .
H7 H -0.1288 0.4367 -0.2631 0.091 Uiso 1 1 calc R . . . .
C26 C -0.2525(8) 0.8040(4) 0.1202(3) 0.070(2) Uani 1 1 d . U . . .
H26A H -0.2339 0.8424 0.1386 0.084 Uiso 1 1 calc R . . . .
H26B H -0.3240 0.7959 0.1347 0.084 Uiso 1 1 calc R . . . .
C39 C 0.9961(8) 0.9137(5) 0.7374(3) 0.081(2) Uani 1 1 d D U . . .
H39 H 1.0043 0.9063 0.7731 0.097 Uiso 1 1 calc R . . . .
C28 C -0.2790(8) 0.8875(4) 0.0478(4) 0.076(2) Uani 1 1 d D U . . .
H28 H -0.2728 0.9224 0.0706 0.091 Uiso 1 1 calc R . . . .
C21 C 0.0459(8) 0.8262(4) 0.0686(4) 0.078(2) Uani 1 1 d D U . . .
H21 H 0.0587 0.8542 0.0956 0.094 Uiso 1 1 calc R . . . .
C38 C 0.9082(9) 0.9607(5) 0.7203(3) 0.082(2) Uani 1 1 d D U . . .
H38 H 0.8581 0.9866 0.7441 0.098 Uiso 1 1 calc R . . . .
C78 C 0.3595(7) 0.7360(5) 0.9049(4) 0.079(2) Uani 1 1 d . U . . .
H78 H 0.3535 0.7088 0.8764 0.095 Uiso 1 1 calc R . . . .
C73 C 0.3604(7) 0.8043(5) 0.8974(3) 0.074(2) Uani 1 1 d . U . . .
C112 C -0.0652(8) 0.7240(6) 0.3209(4) 0.085(2) Uani 1 1 d . U . . .
C52 C 0.7474(7) 0.7299(4) 0.5443(3) 0.0643(19) Uani 1 1 d . U . . .
C100 C 0.4102(8) 0.8072(5) 0.2325(3) 0.077(3) Uani 1 1 d . U . . .
H100 H 0.4229 0.8392 0.2073 0.092 Uiso 1 1 calc R . . . .
C11 C -0.1741(7) 0.3825(5) -0.0970(3) 0.070(2) Uani 1 1 d . U . . .
H11A H -0.1220 0.3567 -0.0727 0.105 Uiso 1 1 calc GR . . . .
H11B H -0.2234 0.3540 -0.1091 0.105 Uiso 1 1 calc GR . . . .
H11C H -0.2187 0.4221 -0.0800 0.105 Uiso 1 1 calc GR . . . .
C25 C -0.0037(8) 0.6946(5) -0.0470(3) 0.078(2) Uani 1 1 d . U . . .
H25A H 0.0374 0.6493 -0.0381 0.117 Uiso 1 1 calc GR . . . .
H25B H 0.0247 0.7090 -0.0797 0.117 Uiso 1 1 calc GR . . . .
H25C H -0.0829 0.6939 -0.0496 0.117 Uiso 1 1 calc GR . . . .
C33 C 0.9723(9) 0.9659(5) 0.5463(3) 0.082(3) Uani 1 1 d . U . . .
C101 C 0.3291(8) 0.7702(5) 0.2261(3) 0.080(3) Uani 1 1 d . U . . .
C37 C 0.8913(8) 0.9711(5) 0.6682(3) 0.076(2) Uani 1 1 d D U . . .
F5 F 0.2820(8) 0.6157(4) 0.9371(4) 0.171(3) Uani 1 1 d D U . . .
C77 C 0.3676(8) 0.7062(6) 0.9552(4) 0.090(2) Uani 1 1 d . U . . .
C74 C 0.3722(7) 0.8405(5) 0.9409(3) 0.078(2) Uani 1 1 d . U . . .
H74 H 0.3732 0.8871 0.9367 0.094 Uiso 1 1 calc R . . . .
C17 C -0.3749(8) 0.6180(5) 0.1128(4) 0.082(2) Uani 1 1 d . U . . .
C13 C -0.2828(8) 0.6731(5) 0.1692(3) 0.075(2) Uani 1 1 d . U . . .
B2 B 0.3563(7) 0.6540(4) 0.3518(3) 0.0462(17) Uani 1 1 d . U . . .
C10 C 0.1316(8) 0.4939(5) -0.1631(4) 0.080(3) Uani 1 1 d . U . . .
H10A H 0.1011 0.5401 -0.1521 0.120 Uiso 1 1 calc GR . . . .
H10B H 0.1763 0.4951 -0.1946 0.120 Uiso 1 1 calc GR . . . .
H10C H 0.1786 0.4695 -0.1364 0.120 Uiso 1 1 calc GR . . . .
C116 C 0.5988(8) 0.4777(5) 0.2886(4) 0.080(3) Uani 1 1 d . U . . .
H116 H 0.6518 0.4418 0.2739 0.096 Uiso 1 1 calc R . . . .
C40 C 1.0726(9) 0.8770(5) 0.7047(3) 0.081(2) Uani 1 1 d D U . . .
H40 H 1.1360 0.8470 0.7175 0.097 Uiso 1 1 calc R . . . .
C44 C 0.7772(8) 0.8223(5) 0.6627(3) 0.076(2) Uani 1 1 d . U . . .
H44A H 0.8339 0.8419 0.6798 0.091 Uiso 1 1 calc R . . . .
H44B H 0.7500 0.7911 0.6872 0.091 Uiso 1 1 calc R . . . .
C58 C 0.9347(8) 0.7426(4) 0.6280(4) 0.075(2) Uani 1 1 d . U . . .
H58A H 0.9242 0.7022 0.6479 0.089 Uiso 1 1 calc R . . . .
H58B H 0.9789 0.7677 0.6485 0.089 Uiso 1 1 calc R . . . .
F15 F 0.1436(10) 0.6208(5) 0.7628(4) 0.187(4) Uani 1 1 d . U . . .
C75 C 0.3825(8) 0.8135(7) 0.9896(4) 0.093(2) Uani 1 1 d . U . . .
C35 C 0.9557(10) 0.9870(6) 0.4524(3) 0.097(4) Uani 1 1 d . U . . .
F32 F 0.3623(10) 0.4181(4) 0.2567(4) 0.174(3) Uani 1 1 d . U . . .
C45 C 0.6834(8) 0.8768(5) 0.6477(4) 0.083(2) Uani 1 1 d D U . . .
C80 C 0.3944(10) 0.8535(8) 1.0348(4) 0.108(3) Uani 1 1 d . U . . .
C51 C 0.7476(7) 0.7415(4) 0.6009(3) 0.069(2) Uani 1 1 d . U . . .
H51A H 0.7669 0.6971 0.6184 0.082 Uiso 1 1 calc R . . . .
H51B H 0.6712 0.7629 0.6123 0.082 Uiso 1 1 calc R . . . .
C108 C 0.0108(7) 0.6159(5) 0.3665(4) 0.085(3) Uani 1 1 d . U . . .
H108 H -0.0620 0.6069 0.3699 0.101 Uiso 1 1 calc R . . . .
C34 C 0.9257(10) 0.9549(5) 0.4950(3) 0.087(3) Uani 1 1 d . U . . .
C65 C 0.4803(8) 0.8591(5) 0.8329(3) 0.077(2) Uani 1 1 d . U . . .
C32 C -0.3264(8) 0.7292(5) -0.0474(3) 0.074(2) Uani 1 1 d . U . . .
H32A H -0.2745 0.7233 -0.0768 0.111 Uiso 1 1 calc GR . . . .
H32B H -0.4030 0.7406 -0.0593 0.111 Uiso 1 1 calc GR . . . .
H32C H -0.3160 0.6872 -0.0273 0.111 Uiso 1 1 calc GR . . . .
C31 C -0.3045(7) 0.7850(4) -0.0148(3) 0.069(2) Uani 1 1 d D U . . .
C86 C 0.3878(10) 0.7798(5) 0.7509(4) 0.090(3) Uani 1 1 d . U . . .
H86 H 0.4508 0.7998 0.7452 0.108 Uiso 1 1 calc R . . . .
C12 C -0.1904(8) 0.7096(5) 0.1765(3) 0.073(2) Uani 1 1 d . U . . .
H12A H -0.2122 0.7436 0.2036 0.088 Uiso 1 1 calc R . . . .
H12B H -0.1233 0.6773 0.1876 0.088 Uiso 1 1 calc R . . . .
C83 C 0.2081(10) 0.7212(5) 0.7641(4) 0.085(2) Uani 1 1 d . U . . .
C70 C 0.5020(9) 0.9235(6) 0.8348(4) 0.090(3) Uani 1 1 d . U . . .
H70 H 0.4410 0.9602 0.8400 0.108 Uiso 1 1 calc R . . . .
C120 C 0.4518(12) 0.4452(6) 0.2361(5) 0.115(3) Uani 1 1 d . U . . .
C111 C 0.0828(9) 0.5086(7) 0.4119(6) 0.113(3) Uani 1 1 d . U . . .
C22 C 0.0856(9) 0.8347(5) 0.0207(4) 0.089(3) Uani 1 1 d D U . . .
H22 H 0.1242 0.8701 0.0133 0.107 Uiso 1 1 calc R . . . .
C23 C 0.0696(8) 0.7923(4) -0.0165(4) 0.080(2) Uani 1 1 d D U . . .
H23 H 0.0995 0.7972 -0.0498 0.096 Uiso 1 1 calc R . . . .
C47 C 0.5147(11) 0.9550(6) 0.6624(7) 0.147(5) Uani 1 1 d D U . . .
H47 H 0.4540 0.9738 0.6844 0.176 Uiso 1 1 calc R . . . .
C76 C 0.3786(8) 0.7463(7) 0.9970(4) 0.097(3) Uani 1 1 d . U . . .
H76 H 0.3834 0.7273 1.0304 0.116 Uiso 1 1 calc R . . . .
C79 C 0.3642(9) 0.6355(6) 0.9605(4) 0.111(3) Uani 1 1 d D U . . .
C30 C -0.3173(9) 0.8513(5) -0.0340(4) 0.087(3) Uani 1 1 d D U . . .
H30 H -0.3380 0.8609 -0.0684 0.105 Uiso 1 1 calc R . . . .
C55 C 0.7181(10) 0.7180(6) 0.4436(4) 0.097(3) Uani 1 1 d . U . . .
H55 H 0.7042 0.7145 0.4083 0.116 Uiso 1 1 calc R . . . .
C29 C -0.3003(10) 0.9021(5) -0.0034(4) 0.095(3) Uani 1 1 d D U . . .
H29 H -0.3029 0.9463 -0.0168 0.113 Uiso 1 1 calc R . . . .
C85 C 0.3613(12) 0.7391(5) 0.7129(4) 0.104(3) Uani 1 1 d . U . . .
C16 C -0.4482(10) 0.6038(6) 0.1538(5) 0.103(3) Uani 1 1 d . U . . .
H16 H -0.5056 0.5798 0.1481 0.124 Uiso 1 1 calc R . . . .
C42 C 1.1464(9) 0.8464(7) 0.6158(4) 0.102(3) Uani 1 1 d . U . . .
H42A H 1.1106 0.8307 0.5868 0.153 Uiso 1 1 calc GR . . . .
H42B H 1.1913 0.8076 0.6335 0.153 Uiso 1 1 calc GR . . . .
H42C H 1.1945 0.8769 0.6037 0.153 Uiso 1 1 calc GR . . . .
C53 C 0.7414(10) 0.6679(5) 0.5256(4) 0.093(3) Uani 1 1 d . U . . .
H53 H 0.7442 0.6302 0.5479 0.112 Uiso 1 1 calc R . . . .
C63 C 1.0475(9) 0.7485(7) 0.4977(5) 0.102(3) Uani 1 1 d . U . . .
C66 C 0.5709(9) 0.8063(7) 0.8261(4) 0.107(3) Uani 1 1 d . U . . .
H66 H 0.5606 0.7611 0.8255 0.129 Uiso 1 1 calc R . . . .
C43 C 0.8024(11) 1.0254(5) 0.6490(5) 0.108(4) Uani 1 1 d . U . . .
H43A H 0.8291 1.0679 0.6473 0.162 Uiso 1 1 calc GR . . . .
H43B H 0.7372 1.0303 0.6721 0.162 Uiso 1 1 calc GR . . . .
H43C H 0.7820 1.0140 0.6149 0.162 Uiso 1 1 calc GR . . . .
C49 C 0.6066(9) 0.9525(5) 0.5833(6) 0.116(3) Uani 1 1 d D U . . .
C67 C 0.6839(9) 0.8212(7) 0.8197(5) 0.115(3) Uani 1 1 d D U . . .
C15 C -0.4318(11) 0.6261(7) 0.2006(5) 0.113(4) Uani 1 1 d . U . . .
H15 H -0.4803 0.6183 0.2279 0.135 Uiso 1 1 calc R . . . .
B1 B 0.3570(9) 0.8408(5) 0.8407(4) 0.069(2) Uani 1 1 d . U . . .
C57 C 0.7106(9) 0.8396(5) 0.4313(4) 0.089(3) Uani 1 1 d . U . . .
H57A H 0.6311 0.8569 0.4262 0.133 Uiso 1 1 calc GR . . . .
H57B H 0.7482 0.8281 0.3983 0.133 Uiso 1 1 calc GR . . . .
H57C H 0.7427 0.8742 0.4476 0.133 Uiso 1 1 calc GR . . . .
C18 C -0.3845(10) 0.5935(7) 0.0610(4) 0.107(4) Uani 1 1 d . U . . .
H18A H -0.3979 0.6319 0.0371 0.160 Uiso 1 1 calc GR . . . .
H18B H -0.4467 0.5699 0.0603 0.160 Uiso 1 1 calc GR . . . .
H18C H -0.3154 0.5624 0.0511 0.160 Uiso 1 1 calc GR . . . .
C84 C 0.2729(12) 0.7086(5) 0.7198(4) 0.106(3) Uani 1 1 d . U . . .
H84 H 0.2558 0.6792 0.6948 0.127 Uiso 1 1 calc R . . . .
C14 C -0.3482(10) 0.6595(6) 0.2104(4) 0.103(3) Uani 1 1 d . U . . .
H14 H -0.3356 0.6728 0.2440 0.124 Uiso 1 1 calc R . . . .
C60 C 1.0642(10) 0.6569(6) 0.5748(6) 0.124(4) Uani 1 1 d . U . . .
H60 H 1.0660 0.6238 0.6011 0.148 Uiso 1 1 calc R . . . .
C64 C 1.0393(11) 0.7984(8) 0.4561(4) 0.124(4) Uani 1 1 d . U . . .
H64A H 0.9617 0.8113 0.4456 0.186 Uiso 1 1 calc GR . . . .
H64B H 1.0861 0.7789 0.4271 0.186 Uiso 1 1 calc GR . . . .
H64C H 1.0644 0.8384 0.4678 0.186 Uiso 1 1 calc GR . . . .
C46 C 0.5959(10) 0.9034(6) 0.6804(6) 0.133(4) Uani 1 1 d D U . . .
H46 H 0.5920 0.8865 0.7142 0.160 Uiso 1 1 calc R . . . .
C54 C 0.7313(12) 0.6614(6) 0.4748(5) 0.118(4) Uani 1 1 d . U . . .
H54 H 0.7334 0.6182 0.4607 0.142 Uiso 1 1 calc R . . . .
C62 C 1.1167(13) 0.6879(10) 0.4923(8) 0.154(5) Uani 1 1 d . U . . .
H62 H 1.1573 0.6767 0.4612 0.185 Uiso 1 1 calc R . . . .
C48 C 0.5187(12) 0.9799(7) 0.6143(7) 0.163(5) Uani 1 1 d D U . . .
H48 H 0.4617 1.0155 0.6025 0.196 Uiso 1 1 calc R . . . .
C69 C 0.6126(10) 0.9382(7) 0.8295(5) 0.114(3) Uani 1 1 d D U . . .
C61 C 1.1269(14) 0.6443(10) 0.5310(8) 0.166(6) Uani 1 1 d . U . . .
H61 H 1.1796 0.6030 0.5282 0.199 Uiso 1 1 calc R . . . .
F17 F 0.4360(7) 0.7824(4) 0.6391(2) 0.139(3) Uani 1 1 d D U . . .
F18 F 0.5210(10) 0.6956(7) 0.6709(4) 0.238(5) Uani 1 1 d D U . . .
F16 F 0.3767(12) 0.6955(6) 0.6293(4) 0.224(5) Uani 1 1 d D U . . .
C88 C 0.1091(14) 0.6904(7) 0.7724(5) 0.117(3) Uani 1 1 d . U . . .
C87 C 0.4199(12) 0.7298(6) 0.6651(5) 0.157(4) Uani 1 1 d D U . . .
F13 F 0.0428(11) 0.6988(7) 0.7364(4) 0.201(4) Uani 1 1 d . U . . .
C50 C 0.6208(15) 0.9787(7) 0.5292(6) 0.152(5) Uani 1 1 d . U . . .
H50A H 0.6958 0.9880 0.5246 0.229 Uiso 1 1 calc GR . . . .
H50B H 0.5655 1.0203 0.5236 0.229 Uiso 1 1 calc GR . . . .
H50C H 0.6103 0.9447 0.5048 0.229 Uiso 1 1 calc GR . . . .
C68 C 0.6939(12) 0.8871(8) 0.8239(5) 0.133(4) Uani 1 1 d . U . . .
H68 H 0.7670 0.8959 0.8225 0.159 Uiso 1 1 calc R . . . .
C82 C 0.2352(8) 0.7614(4) 0.8008(3) 0.070(2) Uani 1 1 d . U . . .
H82 H 0.1896 0.7686 0.8308 0.084 Uiso 1 1 calc R . . . .
C81 C 0.3281(8) 0.7929(4) 0.7964(3) 0.068(2) Uani 1 1 d . U . . .
C71 C 0.6376(13) 0.9998(9) 0.8215(6) 0.123(5) Uani 0.538(13) 1 d D U P A 1
F29 F 0.6211(9) 1.0287(6) 0.7751(5) 0.104(4) Uani 0.538(13) 1 d D U P A 1
F30 F 0.7446(11) 0.9975(11) 0.8312(6) 0.159(6) Uani 0.538(13) 1 d D U P A 1
F28 F 0.5719(15) 1.0443(11) 0.8525(7) 0.141(6) Uani 0.538(13) 1 d D U P A 1
C3A C 0.6097(18) 1.0037(9) 0.8447(9) 0.145(6) Uani 0.462(13) 1 d D U P A 2
F27 F 0.6490(16) 1.0146(10) 0.8908(8) 0.161(7) Uani 0.462(13) 1 d D U P A 2
F25 F 0.6879(19) 1.0303(9) 0.8170(9) 0.155(7) Uani 0.462(13) 1 d D U P A 2
F26 F 0.5221(16) 1.0594(9) 0.8439(8) 0.120(6) Uani 0.462(13) 1 d D U P A 2
F22 F 0.7601(13) 0.7146(9) 0.8143(7) 0.139(5) Uani 0.596(14) 1 d D U P B 1
F24 F 0.8528(11) 0.7729(10) 0.8570(6) 0.148(5) Uani 0.596(14) 1 d D U P B 1
F23 F 0.8510(9) 0.7811(8) 0.7766(5) 0.143(6) Uani 0.596(14) 1 d D U P B 1
C72 C 0.7828(11) 0.7767(9) 0.8176(6) 0.127(5) Uani 0.596(14) 1 d D U P B 1
C1AB C 0.771(4) 0.740(3) 0.799(2) 0.125(7) Uani 0.404(14) 1 d . U P B 2
F20 F 0.7760(17) 0.7189(11) 0.7595(8) 0.137(7) Uani 0.404(14) 1 d . U P B 2
F21 F 0.8339(18) 0.7237(12) 0.8377(8) 0.118(6) Uani 0.404(14) 1 d . U P B 2
F19 F 0.7145(18) 0.6690(13) 0.8191(8) 0.144(7) Uani 0.404(14) 1 d . U P B 2
C104 C 0.2593(11) 0.7807(7) 0.1807(4) 0.110(3) Uani 1 1 d . U . . .
F40 F 0.2380(6) 0.8434(4) 0.1640(2) 0.126(2) Uani 1 1 d . U . . .
F55 F 0.3942(12) 0.5287(7) 0.5256(5) 0.070(4) Uani 0.369(10) 1 d . U P C 2
F56 F 0.3514(12) 0.6062(7) 0.5818(5) 0.077(4) Uani 0.369(10) 1 d . U P C 2
F57 F 0.5241(12) 0.5731(7) 0.5521(5) 0.061(4) Uani 0.369(10) 1 d . U P C 2
C127 C 0.412(3) 0.5871(16) 0.5430(13) 0.063(5) Uani 0.369(10) 1 d . U P C 2
C126 C 0.387(2) 0.6268(13) 0.4489(9) 0.042(6) Uani 0.369(10) 1 d . U P C 2
H126 H 0.3834 0.5817 0.4408 0.051 Uiso 0.369(10) 1 calc R . P C 2
C125 C 0.396(2) 0.6429(12) 0.4985(9) 0.056(5) Uani 0.369(10) 1 d . U P C 2
C124 C 0.390(3) 0.7085(13) 0.5109(11) 0.061(8) Uani 0.369(10) 1 d . U P C 2
H124 H 0.3896 0.7200 0.5459 0.074 Uiso 0.369(10) 1 calc R . P C 2
C129 C 0.4401(13) 0.7147(6) 0.5087(5) 0.051(4) Uani 0.631(10) 1 d D U P C 1
H129 H 0.4641 0.7290 0.5400 0.061 Uiso 0.631(10) 1 calc R . P C 1
C130 C 0.4592(12) 0.6465(5) 0.4958(4) 0.049(3) Uani 0.631(10) 1 d D U P C 1
C131 C 0.4360(11) 0.6289(7) 0.4459(4) 0.042(4) Uani 0.631(10) 1 d D U P C 1
H131 H 0.4571 0.5827 0.4368 0.050 Uiso 0.631(10) 1 calc R . P C 1
C132 C 0.5013(10) 0.5965(5) 0.5322(4) 0.063(3) Uani 0.631(10) 1 d D U P C 1
F52 F 0.4263(9) 0.5625(5) 0.5536(4) 0.077(3) Uani 0.631(10) 1 d D U P C 1
F53 F 0.5835(6) 0.5460(3) 0.5147(3) 0.066(2) Uani 0.631(10) 1 d D U P C 1
F54 F 0.5498(7) 0.6182(4) 0.5733(3) 0.078(3) Uani 0.631(10) 1 d D U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Fe1 N1 74.9(2) . 2_565
O1 Fe1 N2 100.3(2) . .
O1 Fe1 N5 176.3(2) . .
O1 Fe1 N3 99.5(2) . .
O1 Fe1 N4 108.7(3) . .
N1 Fe1 N2 93.7(2) 2_565 .
N1 Fe1 N3 169.9(2) 2_565 .
N5 Fe1 N1 106.0(2) . 2_565
N5 Fe1 N2 76.1(2) . .
N5 Fe1 N3 79.1(2) . .
N5 Fe1 N4 74.8(3) . .
N3 Fe1 N2 79.0(2) . .
N4 Fe1 N1 95.7(2) . 2_565
N4 Fe1 N2 150.9(3) . .
N4 Fe1 N3 94.0(2) . .
N8 Fe2 N7 80.8(2) . .
O2 Fe2 N8 96.8(2) . .
O2 Fe2 N6 74.5(2) . .
O2 Fe2 N10 174.8(3) . .
O2 Fe2 N7 99.8(3) . .
O2 Fe2 N9 111.0(3) . .
N6 Fe2 N8 170.7(2) . .
N6 Fe2 N7 97.3(3) . .
N10 Fe2 N8 81.5(2) . .
N10 Fe2 N6 106.9(2) . .
N10 Fe2 N7 75.1(3) . .
N10 Fe2 N9 74.1(3) . .
N9 Fe2 N8 92.2(2) . .
N9 Fe2 N6 94.0(3) . .
N9 Fe2 N7 149.0(3) . .
C1 O1 Fe1 121.5(4) . .
C3 N1 Fe1 113.8(5) . 2_565
C3 N1 C4 124.5(6) . .
C4 N1 Fe1 121.7(4) . 2_565
C20 N2 Fe1 112.1(5) . .
C20 N2 C24 117.8(7) . .
C24 N2 Fe1 128.9(5) . .
C56 N8 Fe2 130.9(5) . .
C52 N8 Fe2 108.0(5) . .
C52 N8 C56 117.4(7) . .
C34 O2 Fe2 121.9(5) . .
C19 N5 Fe1 108.6(4) . .
C26 N5 Fe1 108.0(5) . .
C26 N5 C19 109.8(7) . .
C12 N5 Fe1 108.2(5) . .
C12 N5 C19 112.5(7) . .
C12 N5 C26 109.6(6) . .
C36 N6 Fe2 119.5(4) . .
C33 N6 Fe2 114.9(5) . .
C33 N6 C36 125.6(6) . .
C44 N10 Fe2 109.6(5) . .
C44 N10 C51 108.0(6) . .
C58 N10 Fe2 110.9(5) . .
C58 N10 C44 113.0(7) . .
C58 N10 C51 109.4(6) . .
C51 N10 Fe2 105.6(5) . .
C27 N3 Fe1 108.5(5) . .
C31 N3 Fe1 128.1(5) . .
C31 N3 C27 117.3(7) . .
N1 C3 C1 112.5(6) . 2_565
N1 C3 C2 131.0(7) . .
C2 C3 C1 116.5(6) . 2_565
F11 C96 C91 113.9(6) . .
F12 C96 F11 105.6(6) . .
F12 C96 C91 111.7(6) . .
F10 C96 F11 106.1(6) . .
F10 C96 F12 105.8(6) . .
F10 C96 C91 113.0(6) . .
C114 C113 C118 115.7(7) . .
C114 C113 B2 123.4(7) . .
C118 C113 B2 120.5(6) . .
C5 C4 N1 119.3(7) . .
C9 C4 N1 119.2(7) . .
C9 C4 C5 121.4(7) . .
C122 C121 B2 122.0(6) . .
C122 C121 C126 115.1(12) . .
C126 C121 B2 118.7(12) . .
C131 C121 C122 113.6(8) . .
C131 C121 B2 124.3(8) . .
C17 N4 Fe1 127.3(6) . .
C17 N4 C13 120.0(8) . .
C13 N4 Fe1 112.6(6) . .
C94 C93 C95 117.6(7) . .
C92 C93 C94 120.8(7) . .
C92 C93 C95 121.5(7) . .
C90 C91 C96 120.7(7) . .
C92 C91 C96 119.1(7) . .
C92 C91 C90 120.3(7) . .
C59 N7 Fe2 112.6(6) . .
C59 N7 C63 117.7(10) . .
C63 N7 Fe2 128.9(8) . .
C45 N9 Fe2 114.7(6) . .
C45 N9 C49 120.6(10) . .
C49 N9 Fe2 124.6(8) . .
C98 C99 C103 118.2(7) . .
C100 C99 C98 120.9(7) . .
C100 C99 C103 120.9(7) . .
C113 C114 H114 118.6 . .
C115 C114 C113 122.8(8) . .
C115 C114 H114 118.6 . .
O1 C1 C3 116.2(6) . 2_565
O1 C1 C2 123.2(7) . .
C2 C1 C3 120.6(6) . 2_565
C99 C98 H98 119.0 . .
C97 C98 C99 122.0(7) . .
C97 C98 H98 119.0 . .
C94 C89 C90 116.2(7) . .
C94 C89 B1 123.0(7) . .
C90 C89 B1 120.5(7) . .
C106 C105 C110 114.7(7) . .
C106 C105 B2 125.8(6) . .
C110 C105 B2 119.3(6) . .
C93 C94 C89 121.9(7) . .
C93 C94 H94 119.0 . .
C89 C94 H94 119.0 . .
C4 C5 C11 120.6(7) . .
C6 C5 C4 117.2(8) . .
C6 C5 C11 121.9(8) . .
C91 C90 C89 121.4(7) . .
C91 C90 H90 119.3 . .
C89 C90 H90 119.3 . .
C113 C118 H118 119.2 . .
C117 C118 C113 121.5(7) . .
C117 C118 H118 119.2 . .
C121 C122 H122 118.7 . .
C123 C122 C121 122.7(7) . .
C123 C122 H122 118.7 . .
C98 C97 B2 121.6(6) . .
C102 C97 C98 115.4(7) . .
C102 C97 B2 122.7(7) . .
F39 C103 F38 103.5(8) . .
F39 C103 C99 115.3(7) . .
F37 C103 F39 107.4(8) . .
F37 C103 F38 104.0(8) . .
F37 C103 C99 113.5(8) . .
F38 C103 C99 112.1(7) . .
F8 C95 F7 106.9(7) . .
F8 C95 C93 113.1(6) . .
F7 C95 C93 112.6(6) . .
F9 C95 F8 105.8(7) . .
F9 C95 F7 105.2(7) . .
F9 C95 C93 112.6(7) . .
N2 C20 C19 116.7(7) . .
N2 C20 C21 122.8(8) . .
C21 C20 C19 120.4(7) . .
C93 C92 C91 119.4(7) . .
C93 C92 H92 120.3 . .
C91 C92 H92 120.3 . .
C118 C117 C119 117.8(8) . .
C116 C117 C118 121.5(8) . .
C116 C117 C119 120.7(8) . .
C41 C36 N6 118.6(7) . .
C41 C36 C37 121.3(8) . .
C37 C36 N6 119.9(8) . .
C105 C106 H106 118.0 . .
C107 C106 C105 124.0(7) . .
C107 C106 H106 118.0 . .
N7 C59 C58 116.7(8) . .
N7 C59 C60 122.9(11) . .
C60 C59 C58 120.4(11) . .
N2 C24 C25 118.3(7) . .
N2 C24 C23 120.5(8) . .
C23 C24 C25 121.1(7) . .
N5 C19 C20 111.1(6) . .
N5 C19 H19A 109.4 . .
N5 C19 H19B 109.4 . .
C20 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C122 C123 C128 119.8(7) . .
C122 C123 C124 115.0(13) . .
C122 C123 C129 122.3(9) . .
C124 C123 C128 123.1(13) . .
C129 C123 C128 116.6(9) . .
C36 C41 C42 121.2(7) . .
C40 C41 C36 119.4(9) . .
C40 C41 C42 119.3(9) . .
C4 C9 C8 118.2(8) . .
C4 C9 C10 121.2(7) . .
C8 C9 C10 120.3(8) . .
C3 C2 Br01 122.7(5) . .
C1 C2 Br01 114.5(5) . .
C1 C2 C3 122.9(7) . .
C5 C6 H6 118.8 . .
C7 C6 C5 122.4(9) . .
C7 C6 H6 118.8 . .
C9 C8 H8 119.7 . .
C7 C8 C9 120.6(9) . .
C7 C8 H8 119.7 . .
C106 C107 C112 119.7(9) . .
C106 C107 C108 119.2(8) . .
C108 C107 C112 121.0(9) . .
F36 C119 F35 101.7(10) . .
F36 C119 C117 114.9(8) . .
F35 C119 C117 110.9(9) . .
F34 C119 F36 108.4(9) . .
F34 C119 F35 104.9(9) . .
F34 C119 C117 114.8(10) . .
N3 C27 C26 113.9(7) . .
C28 C27 N3 123.5(8) . .
C28 C27 C26 122.4(8) . .
N8 C56 C55 120.5(9) . .
N8 C56 C57 119.1(8) . .
C55 C56 C57 120.4(9) . .
C97 C102 H102 118.3 . .
C97 C102 C101 123.4(8) . .
C101 C102 H102 118.3 . .
C105 C110 H110 118.6 . .
C109 C110 C105 122.9(8) . .
C109 C110 H110 118.6 . .
C114 C115 C116 120.2(8) . .
C114 C115 C120 120.1(9) . .
C116 C115 C120 119.5(9) . .
F51 C128 F49 101.7(9) . .
F51 C128 C123 113.8(7) . .
F49 C128 C123 112.8(9) . .
F50 C128 F51 105.1(9) . .
F50 C128 F49 104.9(9) . .
F50 C128 C123 116.9(9) . .
C110 C109 C111 120.7(8) . .
C108 C109 C110 120.1(8) . .
C108 C109 C111 119.2(8) . .
C6 C7 C8 120.1(8) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
N5 C26 C27 113.9(7) . .
N5 C26 H26A 108.8 . .
N5 C26 H26B 108.8 . .
C27 C26 H26A 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C38 C39 H39 119.1 . .
C38 C39 C40 121.8(9) . .
C40 C39 H39 119.1 . .
C27 C28 H28 120.4 . .
C27 C28 C29 119.2(9) . .
C29 C28 H28 120.4 . .
C20 C21 H21 120.7 . .
C22 C21 C20 118.6(9) . .
C22 C21 H21 120.7 . .
C39 C38 H38 119.7 . .
C39 C38 C37 120.7(9) . .
C37 C38 H38 119.7 . .
C73 C78 H78 119.5 . .
C73 C78 C77 121.0(10) . .
C77 C78 H78 119.5 . .
C78 C73 B1 123.4(9) . .
C74 C73 C78 116.1(8) . .
C74 C73 B1 120.3(9) . .
F43 C112 C107 112.7(8) . .
F45 C112 F43 104.2(9) . .
F45 C112 F44 109.1(8) . .
F45 C112 C107 113.4(9) . .
F44 C112 F43 102.7(9) . .
F44 C112 C107 113.8(9) . .
N8 C52 C51 115.8(7) . .
N8 C52 C53 123.1(9) . .
C53 C52 C51 120.9(8) . .
C99 C100 H100 120.3 . .
C99 C100 C101 119.4(7) . .
C101 C100 H100 120.3 . .
C5 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
C5 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C33 C35 131.4(7) . 2_776
N6 C33 C34 111.9(7) . .
C35 C33 C34 116.8(7) 2_776 .
C102 C101 C104 120.7(8) . .
C100 C101 C102 118.7(8) . .
C100 C101 C104 120.6(8) . .
C36 C37 C43 121.4(8) . .
C38 C37 C36 117.3(9) . .
C38 C37 C43 121.3(9) . .
C78 C77 C79 118.3(11) . .
C76 C77 C78 119.2(11) . .
C76 C77 C79 122.5(9) . .
C73 C74 H74 117.7 . .
C75 C74 C73 124.6(11) . .
C75 C74 H74 117.7 . .
N4 C17 C16 120.6(10) . .
N4 C17 C18 118.6(8) . .
C16 C17 C18 120.8(10) . .
N4 C13 C12 117.2(7) . .
N4 C13 C14 122.3(10) . .
C14 C13 C12 120.5(10) . .
C113 B2 C97 103.4(6) . .
C121 B2 C113 112.8(6) . .
C121 B2 C105 106.4(6) . .
C121 B2 C97 112.1(6) . .
C105 B2 C113 110.1(6) . .
C105 B2 C97 112.2(6) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C117 C116 C115 118.3(8) . .
C117 C116 H116 120.9 . .
C115 C116 H116 120.9 . .
C41 C40 H40 120.4 . .
C39 C40 C41 119.2(9) . .
C39 C40 H40 120.4 . .
N10 C44 H44A 109.6 . .
N10 C44 H44B 109.6 . .
N10 C44 C45 110.4(8) . .
H44A C44 H44B 108.1 . .
C45 C44 H44A 109.6 . .
C45 C44 H44B 109.6 . .
N10 C58 C59 111.2(8) . .
N10 C58 H58A 109.4 . .
N10 C58 H58B 109.4 . .
C59 C58 H58A 109.4 . .
C59 C58 H58B 109.4 . .
H58A C58 H58B 108.0 . .
C74 C75 C80 123.1(12) . .
C74 C75 C76 119.0(11) . .
C76 C75 C80 117.8(10) . .
C33 C35 Br04 122.0(6) 2_776 .
C34 C35 Br04 115.4(6) . .
C34 C35 C33 122.6(7) . 2_776
N9 C45 C44 116.6(7) . .
N9 C45 C46 120.1(11) . .
C46 C45 C44 123.3(10) . .
F2 C80 F3 107.9(8) . .
F2 C80 F1 102.5(12) . .
F2 C80 C75 114.5(11) . .
F3 C80 F1 101.9(11) . .
F3 C80 C75 116.1(11) . .
F1 C80 C75 112.2(9) . .
N10 C51 H51A 108.4 . .
N10 C51 H51B 108.4 . .
C52 C51 N10 115.6(6) . .
C52 C51 H51A 108.4 . .
C52 C51 H51B 108.4 . .
H51A C51 H51B 107.4 . .
C107 C108 H108 120.5 . .
C109 C108 C107 119.0(8) . .
C109 C108 H108 120.5 . .
O2 C34 C33 115.9(7) . .
O2 C34 C35 123.6(7) . .
C35 C34 C33 120.5(7) . .
C70 C65 C66 117.1(10) . .
C70 C65 B1 124.9(9) . .
C66 C65 B1 118.0(10) . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
N3 C31 C32 118.1(8) . .
N3 C31 C30 120.9(8) . .
C30 C31 C32 120.9(7) . .
C85 C86 H86 118.0 . .
C81 C86 H86 118.0 . .
C81 C86 C85 124.0(11) . .
N5 C12 C13 111.0(7) . .
N5 C12 H12A 109.4 . .
N5 C12 H12B 109.4 . .
C13 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C84 C83 C88 120.5(11) . .
C82 C83 C84 120.4(11) . .
C82 C83 C88 119.1(9) . .
C65 C70 H70 118.1 . .
C65 C70 C69 123.8(11) . .
C69 C70 H70 118.1 . .
F31 C120 C115 112.3(10) . .
F31 C120 F32 100.8(10) . .
F33 C120 F31 112.6(11) . .
F33 C120 C115 118.4(11) . .
F33 C120 F32 101.7(12) . .
F32 C120 C115 108.9(11) . .
F47 C111 C109 112.5(11) . .
F48 C111 F47 105.5(11) . .
F48 C111 F46 108.1(13) . .
F48 C111 C109 110.9(12) . .
F46 C111 F47 103.8(11) . .
F46 C111 C109 115.3(10) . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.3(9) . .
C23 C22 H22 120.3 . .
C24 C23 H23 119.5 . .
C22 C23 C24 120.9(9) . .
C22 C23 H23 119.5 . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C48 C47 C46 122.0(15) . .
C77 C76 H76 120.0 . .
C75 C76 C77 119.9(9) . .
C75 C76 H76 120.0 . .
F6 C79 F4 104.0(8) . .
F6 C79 F5 101.3(11) . .
F6 C79 C77 113.7(9) . .
F4 C79 C77 114.0(11) . .
F5 C79 F4 106.6(10) . .
F5 C79 C77 115.9(9) . .
C31 C30 H30 119.8 . .
C29 C30 C31 120.3(9) . .
C29 C30 H30 119.8 . .
C56 C55 H55 120.0 . .
C54 C55 C56 119.9(10) . .
C54 C55 H55 120.0 . .
C28 C29 H29 120.8 . .
C30 C29 C28 118.4(9) . .
C30 C29 H29 120.8 . .
C86 C85 C87 122.9(12) . .
C84 C85 C86 119.8(9) . .
C84 C85 C87 117.3(12) . .
C17 C16 H16 121.4 . .
C15 C16 C17 117.3(12) . .
C15 C16 H16 121.4 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C52 C53 H53 120.5 . .
C54 C53 C52 118.9(10) . .
C54 C53 H53 120.5 . .
N7 C63 C64 118.5(11) . .
N7 C63 C62 122.1(15) . .
C62 C63 C64 119.4(12) . .
C65 C66 H66 120.3 . .
C65 C66 C67 119.4(12) . .
C67 C66 H66 120.3 . .
C37 C43 H43A 109.5 . .
C37 C43 H43B 109.5 . .
C37 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N9 C49 C48 121.0(14) . .
N9 C49 C50 116.8(11) . .
C48 C49 C50 122.2(13) . .
C66 C67 C1AB 103.9(19) . .
C68 C67 C66 117.5(11) . .
C68 C67 C1AB 138(2) . .
C72 C67 C66 127.9(14) . .
C72 C67 C68 113.8(14) . .
C16 C15 H15 118.6 . .
C16 C15 C14 122.8(11) . .
C14 C15 H15 118.6 . .
C73 B1 C89 110.0(7) . .
C65 B1 C89 113.2(8) . .
C65 B1 C73 104.3(7) . .
C81 B1 C89 104.3(7) . .
C81 B1 C73 112.2(8) . .
C81 B1 C65 113.0(7) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C83 C84 H84 120.5 . .
C85 C84 C83 118.9(11) . .
C85 C84 H84 120.5 . .
C13 C14 H14 121.5 . .
C15 C14 C13 117.0(12) . .
C15 C14 H14 121.5 . .
C59 C60 H60 122.0 . .
C61 C60 C59 116.1(15) . .
C61 C60 H60 122.0 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C45 C46 H46 121.0 . .
C47 C46 C45 118.1(13) . .
C47 C46 H46 121.0 . .
C55 C54 H54 120.3 . .
C53 C54 C55 119.4(11) . .
C53 C54 H54 120.3 . .
C63 C62 H62 120.6 . .
C61 C62 C63 118.8(16) . .
C61 C62 H62 120.6 . .
C47 C48 C49 118.2(16) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
C68 C69 C70 116.4(13) . .
C68 C69 C71 116.2(14) . .
C68 C69 C3A 131.7(15) . .
C71 C69 C70 126.5(12) . .
C3A C69 C70 109.5(14) . .
C60 C61 H61 119.0 . .
C62 C61 C60 122.1(16) . .
C62 C61 H61 119.0 . .
F14 C88 F15 100.8(10) . .
F14 C88 C83 120.7(12) . .
F15 C88 C83 107.0(12) . .
F13 C88 F14 115.1(14) . .
F13 C88 F15 92.6(12) . .
F13 C88 C83 114.6(11) . .
F17 C87 C85 119.2(11) . .
F17 C87 F18 102.5(12) . .
F17 C87 F16 101.5(11) . .
F18 C87 C85 110.7(11) . .
F18 C87 F16 104.6(12) . .
F16 C87 C85 116.5(12) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C67 C68 H68 117.1 . .
C69 C68 C67 125.7(14) . .
C69 C68 H68 117.1 . .
C83 C82 H82 118.4 . .
C83 C82 C81 123.3(8) . .
C81 C82 H82 118.4 . .
C86 C81 B1 124.7(9) . .
C86 C81 C82 113.5(9) . .
C82 C81 B1 121.8(7) . .
F29 C71 C69 118.5(14) . .
F29 C71 F28 103.5(14) . .
F30 C71 C69 110.2(14) . .
F30 C71 F29 105.7(13) . .
F30 C71 F28 110.1(15) . .
F28 C71 C69 108.6(15) . .
C69 C3A F26 129.4(19) . .
F27 C3A C69 119.4(19) . .
F27 C3A F25 95.2(17) . .
F27 C3A F26 97.4(14) . .
F25 C3A C69 109.8(16) . .
F25 C3A F26 99.1(16) . .
F22 C72 C67 107.2(13) . .
F22 C72 F24 105.3(14) . .
F22 C72 F23 104.0(14) . .
F24 C72 C67 119.1(14) . .
F24 C72 F23 102.4(12) . .
F23 C72 C67 117.2(13) . .
F20 C1AB C67 125(3) . .
F20 C1AB F21 132(4) . .
F20 C1AB F19 87(4) . .
F21 C1AB C67 102(4) . .
F21 C1AB F19 84(3) . .
F19 C1AB C67 113(3) . .
F41 C104 F42 101.7(10) . .
F41 C104 C101 115.8(8) . .
F41 C104 F40 110.3(11) . .
F42 C104 C101 110.0(11) . .
F40 C104 F42 104.1(8) . .
F40 C104 C101 113.6(10) . .
F55 C127 F57 103(2) . .
F55 C127 C125 110(2) . .
F56 C127 F55 112(3) . .
F56 C127 F57 114(3) . .
F56 C127 C125 112(3) . .
F57 C127 C125 105(2) . .
C121 C126 H126 118.9 . .
C125 C126 C121 122(2) . .
C125 C126 H126 118.9 . .
C126 C125 C127 122(2) . .
C124 C125 C127 119(2) . .
C124 C125 C126 119(2) . .
C123 C124 H124 118.9 . .
C125 C124 C123 122(2) . .
C125 C124 H124 118.9 . .
C123 C129 H129 121.6 . .
C130 C129 C123 116.8(11) . .
C130 C129 H129 121.6 . .
C129 C130 C131 119.0(10) . .
C129 C130 C132 120.0(10) . .
C132 C130 C131 121.0(10) . .
C121 C131 C130 124.7(11) . .
C121 C131 H131 117.7 . .
C130 C131 H131 117.7 . .
F52 C132 C130 115.9(11) . .
F52 C132 F54 103.6(10) . .
F53 C132 C130 115.2(9) . .
F53 C132 F52 102.9(9) . .
F53 C132 F54 101.7(9) . .
F54 C132 C130 115.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br01 C2 1.914(7) .
Fe1 O1 1.976(5) .
Fe1 N1 2.248(6) 2_565
Fe1 N2 2.313(6) .
Fe1 N5 2.208(6) .
Fe1 N3 2.312(6) .
Fe1 N4 2.247(7) .
Fe2 N8 2.294(6) .
Fe2 O2 1.977(5) .
Fe2 N6 2.240(6) .
Fe2 N10 2.197(6) .
Fe2 N7 2.325(7) .
Fe2 N9 2.219(8) .
Br04 C35 1.904(8) .
F11 C96 1.337(8) .
F12 C96 1.333(8) .
F10 C96 1.330(8) .
F8 C95 1.326(8) .
O1 C1 1.286(8) .
F7 C95 1.333(8) .
F39 C103 1.291(10) .
F36 C119 1.304(12) .
F9 C95 1.324(8) .
N1 Fe1 2.248(6) 2_565
N1 C3 1.300(9) .
N1 C4 1.426(9) .
F31 C120 1.340(14) .
F43 C112 1.337(12) .
N2 C20 1.340(8) .
N2 C24 1.362(8) .
N8 C56 1.365(11) .
N8 C52 1.356(10) .
O2 C34 1.293(10) .
N5 C19 1.490(11) .
N5 C26 1.485(10) .
N5 C12 1.455(11) .
N6 C36 1.437(10) .
N6 C33 1.298(10) .
N10 C44 1.453(10) .
N10 C58 1.449(11) .
N10 C51 1.524(11) .
F14 C88 1.255(13) .
F45 C112 1.308(12) .
N3 C27 1.376(11) .
N3 C31 1.347(9) .
F37 C103 1.264(11) .
F47 C111 1.347(15) .
F41 C104 1.281(12) .
F2 C80 1.296(12) .
F44 C112 1.327(13) .
F6 C79 1.324(10) .
C3 C1 1.510(10) 2_565
C3 C2 1.422(10) .
F51 C128 1.314(11) .
C96 C91 1.481(10) .
C113 C114 1.390(11) .
C113 C118 1.401(10) .
C113 B2 1.642(11) .
F3 C80 1.298(12) .
C4 C5 1.408(11) .
C4 C9 1.389(11) .
C121 C122 1.410(10) .
C121 B2 1.624(11) .
C121 C126 1.41(2) .
C121 C131 1.407(11) .
N4 C17 1.318(12) .
N4 C13 1.360(12) .
C93 C94 1.396(11) .
C93 C95 1.490(11) .
C93 C92 1.372(11) .
F38 C103 1.348(10) .
C91 C90 1.398(11) .
C91 C92 1.389(11) .
N7 C59 1.324(12) .
N7 C63 1.347(12) .
N9 C45 1.344(10) .
N9 C49 1.357(10) .
F49 C128 1.321(12) .
C99 C98 1.396(10) .
C99 C103 1.497(11) .
C99 C100 1.364(12) .
C114 H114 0.9500 .
C114 C115 1.382(11) .
C1 C3 1.510(10) 2_565
C1 C2 1.366(10) .
C98 H98 0.9500 .
C98 C97 1.395(10) .
C89 C94 1.399(11) .
C89 C90 1.424(11) .
C89 B1 1.658(13) .
C105 C106 1.390(10) .
C105 C110 1.397(11) .
C105 B2 1.634(11) .
C94 H94 0.9500 .
C5 C6 1.392(11) .
C5 C11 1.488(12) .
F1 C80 1.431(17) .
C90 H90 0.9500 .
F48 C111 1.285(17) .
C118 H118 0.9500 .
C118 C117 1.386(11) .
C122 H122 0.9500 .
C122 C123 1.378(11) .
C97 C102 1.378(11) .
C97 B2 1.663(10) .
F35 C119 1.345(13) .
C20 C19 1.496(12) .
C20 C21 1.381(10) .
F34 C119 1.284(12) .
C92 H92 0.9500 .
C117 C119 1.487(13) .
C117 C116 1.368(13) .
C36 C41 1.393(10) .
C36 C37 1.395(10) .
F33 C120 1.219(13) .
F50 C128 1.272(12) .
F42 C104 1.421(17) .
C106 H106 0.9500 .
C106 C107 1.379(11) .
C59 C58 1.515(13) .
C59 C60 1.382(15) .
F4 C79 1.338(10) .
C24 C25 1.485(12) .
C24 C23 1.369(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
F46 C111 1.304(13) .
C123 C128 1.470(12) .
C123 C124 1.43(3) .
C123 C129 1.404(12) .
C41 C40 1.381(10) .
C41 C42 1.537(15) .
C9 C8 1.407(12) .
C9 C10 1.494(13) .
C6 H6 0.9500 .
C6 C7 1.356(13) .
C8 H8 0.9500 .
C8 C7 1.370(13) .
C107 C112 1.479(12) .
C107 C108 1.388(13) .
C27 C26 1.507(12) .
C27 C28 1.348(10) .
C56 C55 1.385(13) .
C56 C57 1.450(13) .
C102 H102 0.9500 .
C102 C101 1.415(11) .
C110 H110 0.9500 .
C110 C109 1.384(12) .
C115 C116 1.384(13) .
C115 C120 1.506(14) .
C109 C108 1.382(13) .
C109 C111 1.479(15) .
C7 H7 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C39 H39 0.9500 .
C39 C38 1.366(11) .
C39 C40 1.366(10) .
C28 H28 0.9500 .
C28 C29 1.391(13) .
C21 H21 0.9500 .
C21 C22 1.357(10) .
C38 H38 0.9500 .
C38 C37 1.394(10) .
C78 H78 0.9500 .
C78 C73 1.396(14) .
C78 C77 1.438(12) .
C73 C74 1.394(14) .
C73 B1 1.646(12) .
C52 C51 1.509(12) .
C52 C53 1.372(13) .
C100 H100 0.9500 .
C100 C101 1.378(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C33 C35 1.426(12) 2_776
C33 C34 1.513(11) .
C101 C104 1.472(13) .
C37 C43 1.475(15) .
F5 C79 1.328(11) .
C77 C76 1.403(17) .
C77 C79 1.443(17) .
C74 H74 0.9500 .
C74 C75 1.379(12) .
C17 C16 1.446(14) .
C17 C18 1.470(15) .
C13 C12 1.492(14) .
C13 C14 1.385(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C116 H116 0.9500 .
C40 H40 0.9500 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.481(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
F15 C88 1.411(16) .
C75 C80 1.474(18) .
C75 C76 1.381(17) .
C35 C33 1.426(12) 2_776
C35 C34 1.362(12) .
F32 C120 1.415(18) .
C45 C46 1.381(11) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C108 H108 0.9500 .
C65 C70 1.383(15) .
C65 C66 1.387(14) .
C65 B1 1.636(15) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C31 1.500(13) .
C31 C30 1.404(13) .
C86 H86 0.9500 .
C86 C85 1.390(16) .
C86 C81 1.385(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C83 C84 1.387(14) .
C83 C88 1.484(17) .
C83 C82 1.361(14) .
C70 H70 0.9500 .
C70 C69 1.450(15) .
C22 H22 0.9500 .
C22 C23 1.355(10) .
C23 H23 0.9500 .
C47 H47 0.9500 .
C47 C46 1.376(13) .
C47 C48 1.354(13) .
C76 H76 0.9500 .
C30 H30 0.9500 .
C30 C29 1.368(11) .
C55 H55 0.9500 .
C55 C54 1.382(16) .
C29 H29 0.9500 .
C85 C84 1.358(17) .
C85 C87 1.425(15) .
C16 H16 0.9500 .
C16 C15 1.350(18) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C53 H53 0.9500 .
C53 C54 1.353(16) .
C63 C64 1.466(19) .
C63 C62 1.35(2) .
C66 H66 0.9500 .
C66 C67 1.483(17) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C49 C48 1.363(12) .
C49 C50 1.52(2) .
C67 C68 1.37(2) .
C67 C72 1.357(13) .
C67 C1AB 1.86(5) .
C15 H15 0.9500 .
C15 C14 1.372(18) .
B1 C81 1.619(15) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C84 H84 0.9500 .
C14 H14 0.9500 .
C60 H60 0.9500 .
C60 C61 1.36(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C46 H46 0.9500 .
C54 H54 0.9500 .
C62 H62 0.9500 .
C62 C61 1.33(2) .
C48 H48 0.9500 .
C69 C68 1.291(18) .
C69 C71 1.354(14) .
C69 C3A 1.385(14) .
C61 H61 0.9500 .
F17 C87 1.300(11) .
F18 C87 1.304(12) .
F16 C87 1.358(12) .
C88 F13 1.252(16) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C68 H68 0.9500 .
C82 H82 0.9500 .
C82 C81 1.417(13) .
C71 F29 1.343(14) .
C71 F30 1.336(14) .
C71 F28 1.349(15) .
C3A F27 1.353(16) .
C3A F25 1.375(16) .
C3A F26 1.391(15) .
F22 C72 1.344(15) .
F24 C72 1.354(14) .
F23 C72 1.357(13) .
C1AB F20 1.13(5) .
C1AB F21 1.28(5) .
C1AB F19 1.78(5) .
C104 F40 1.312(13) .
F55 C127 1.33(4) .
F56 C127 1.26(4) .
F57 C127 1.38(4) .
C127 C125 1.60(4) .
C126 H126 0.9500 .
C126 C125 1.36(3) .
C125 C124 1.36(3) .
C124 H124 0.9500 .
C129 H129 0.9500 .
C129 C130 1.399(12) .
C130 C131 1.413(12) .
C130 C132 1.408(12) .
C131 H131 0.9500 .
C132 F52 1.360(13) .
C132 F53 1.358(11) .
C132 F54 1.367(12) .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{7eab92cb-37f4-4dbf-b07a-30b348fcafd6} y y y
loop_
_publcif_info_cif.paper_type
E
