#------------------------------------------------------------------------------
#$Date: 2020-03-28 01:42:04 +0200 (Sat, 28 Mar 2020) $
#$Revision: 249791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134568.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_4134568
loop_
_publ_author_name
'Jana, Manish'
'White, Corey J.'
'Pal, Nabhendu'
'Demeshko, Serhiy'
'Kupper, Claudia'
'Meyer, Franc'
'Lehnert, Nicolai'
'Majumdar, Amit'
_publ_section_title
;
 Functional Models for the Mono- and Di-nitrosyl Intermediates of FNORs:
 Semireduction versus Superreduction of NO.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13795
_journal_year                    2020
_chemical_formula_moiety         'C86 H100 Fe4 N20 O4, 4(B F4), 6(C3 H7 N O)'
_chemical_formula_sum            'C104 H142 B4 F16 Fe4 N26 O10'
_chemical_formula_weight         2487.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.597(3)
_cell_length_b                   14.1253(12)
_cell_length_c                   29.688(3)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.42
_cell_volume                     12412(2)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            133860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.714
_diffrn_reflns_theta_min         2.106
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.9008.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         23091
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0596
_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)+(0.0778P)²+20.2137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                18240
_reflns_number_total             23091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13795_si_002.cif
_cod_data_source_block           tetranuclear
_cod_original_cell_volume        12411.6(18)
_cod_database_code               4134568
_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   0.918
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.66(2)
 0.34(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-H4
 0.84 with sigma of 0.02
 F12B-B3B = F12A-B3A = F11-B3B = F11-B3A = F10B-B3B = F10A-B3A = F9-B3A = F9-B3B
 1.38 with sigma of 0.02
 O3-H3
 0.84 with sigma of 0.02
 C33A-C32A \\sim N8-C32A \\sim C33B-C32B \\sim N8-C32B
 with sigma of 0.02
 N21-C88 \\sim N21-C89A \\sim N21-C89B
 with sigma of 0.02
 C55A-C54 \\sim C55B-C54
 with sigma of 0.02
 F9-B3B \\sim F11-B3B \\sim F10B-B3B \\sim F12B-B3B \\sim F12A-B3A \\sim
F10A-B3A \\sim F9-B3A \\sim F11-B3A
 with sigma of 0.02
 F10A-B3A \\sim F10B-B3B \\sim F11-B3A \\sim F11-B3B \\sim F12B-B3B \\sim
F9-B3B \\sim F12A-B3A \\sim F9-B3A
 with sigma of 0.02
 F7-B2 \\sim F5-B2 \\sim F6-B2 \\sim F8B-B2 \\sim F8A-B2
 with sigma of 0.02
 F16B-B4B \\sim F14B-B4B \\sim F15B-B4B \\sim F15A-B4A \\sim F14A-B4A \\sim
F13-B4B \\sim F16A-B4A ~
 F13-B4A
 with sigma of 0.02
 O9B-C99B \\sim O9A-C99A
 with sigma of 0.02
 N25-C99B \\sim N25-C99A
 with sigma of 0.02
 N25-C1A \\sim N25-C100 \\sim N25-C1B \\sim N25-C101
 with sigma of 0.02
 F2-B1 \\sim F10B-B3B \\sim F10A-B3A \\sim F12A-B3A \\sim F12B-B3B \\sim
F11-B3B \\sim F11-B3A \\sim F9-
 B3A \\sim F9-B3B
 with sigma of 0.02
 F12A-B3A \\sim F10A-B3A \\sim F10B-B3B \\sim F11-B3A \\sim F12B-B3B \\sim
F9-B3B \\sim F9-B3A \\sim F11-B3B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C32A) = Uanis(C32B) = Uanis(C33A) = Uanis(C33B)
Uanis(C54) = Uanis(C55B) = Uanis(C55A)
Uanis(C88) = Uanis(C89A) = Uanis(C89B)
Uanis(F9) = Uanis(F11) = Uanis(F10B) = Uanis(F10A) = Uanis(F12A) = Uanis(F12B)
= Uanis(B3B) = Uanis(B3A)
Uanis(F6) = Uanis(F8A) = Uanis(F8B)
Uanis(F13) = Uanis(B4B) = Uanis(B4A) = Uanis(F14A) = Uanis(F14B) = Uanis(F16A)
= Uanis(F15A) = Uanis(F15B)
Uanis(F14B) = Uanis(F14A)
Uanis(O9B) = Uanis(O9A)
Uanis(C99A) = Uanis(C99B)
Uanis(C100) = Uanis(C1A) = Uanis(C1B) = Uanis(C101)
Uanis(C104) = Uanis(C103) = Uanis(C1C) = Uanis(C102) = Uanis(O10B) = Uanis(O10A)
5. Others
 Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C89B)=
 Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(O9B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C99B)=Sof(H99B)=Sof(O10B)=Sof(C1C)=
 Sof(H1C)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C89A)=
 Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(O9A)=Sof(C99A)=Sof(H99A)=Sof(C100)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O10A)=
 Sof(C102)=Sof(H102)=FVAR(1)
 Sof(F8B)=Sof(F10B)=Sof(F12B)=Sof(B3B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(B4B)=
 1-FVAR(2)
 Sof(F8A)=Sof(F10A)=Sof(F12A)=Sof(B3A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(B4A)=
 FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C44(H44)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,
 H34B), C42(H42A,H42B), C45(H45A,H45B), C46(H46A,H46B), C54(H54A,H54B),
 C54(H54C,H54D), C56(H56A,H56B), C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B),
  C75(H75A,H75B), C77(H77A,H77B), C85(H85A,H85B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C49(H49), C50(H50), C51(H51), C52(H52), C59(H59), C60(H60), C61(H61),
 C62(H62), C70(H70), C71(H71), C72(H72), C73(H73), C80(H80), C81(H81), C82(H82),
  C83(H83), C87(H87), C90(H90), C93(H93), C96(H96), C99A(H99A), C99B(H99B),
 C1C(H1C), C102(H102)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C43(H43A,H43B,H43C), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F),
 C65(H65A,H65B,H65C), C76(H76A,H76B,H76C), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C89A(H89A,H89B,H89C), C89B(H89D,H89E,H89F), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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 0.44039(3) 0.34139(7) 0.55753(3) 0.0243(2) Uani 1 1 d . . . . .
Fe2 Fe 0.31663(3) 0.34411(7) 0.54995(3) 0.0233(2) Uani 1 1 d . . . . .
Fe3 Fe 0.32578(3) 0.26418(7) 0.42778(3) 0.0245(2) Uani 1 1 d . . . . .
Fe4 Fe 0.44670(3) 0.26574(7) 0.43624(3) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.37762(16) 0.3941(3) 0.57045(16) 0.0271(11) Uani 1 1 d . . . . .
O2 O 0.38818(16) 0.2567(3) 0.40205(15) 0.0243(10) Uani 1 1 d . . . . .
O3 O 0.32882(17) 0.2685(3) 0.49484(18) 0.0296(11) Uani 1 1 d D . . . .
H3 H 0.346(3) 0.230(6) 0.506(4) 0.07(4) Uiso 1 1 d D . . . .
O4 O 0.43544(18) 0.2633(4) 0.50224(18) 0.0305(11) Uani 1 1 d D . . . .
H4 H 0.422(3) 0.217(4) 0.513(3) 0.04(2) Uiso 1 1 d D . . . .
N1 N 0.2932(2) 0.4633(4) 0.5971(2) 0.0288(13) Uani 1 1 d . . . . .
N2 N 0.2897(2) 0.2740(4) 0.6062(2) 0.0303(14) Uani 1 1 d . . . . .
N3 N 0.2449(2) 0.2753(5) 0.6675(2) 0.0346(15) Uani 1 1 d . . . . .
N4 N 0.2563(2) 0.4092(4) 0.5206(2) 0.0274(13) Uani 1 1 d . . . . .
N5 N 0.2197(2) 0.5451(4) 0.5060(2) 0.0352(15) Uani 1 1 d . . . . .
N6 N 0.4585(2) 0.4557(5) 0.6086(2) 0.0310(14) Uani 1 1 d . . . . .
N7 N 0.4605(2) 0.2661(5) 0.6156(2) 0.0319(14) Uani 1 1 d . . . . .
N8 N 0.5036(3) 0.2607(6) 0.6773(3) 0.060(2) Uani 1 1 d D . . . .
N9 N 0.5040(2) 0.4066(4) 0.53604(19) 0.0283(14) Uani 1 1 d . . . . .
N10 N 0.5433(2) 0.5412(4) 0.5291(2) 0.0333(14) Uani 1 1 d . . . . .
N11 N 0.3095(2) 0.2388(4) 0.3514(2) 0.0294(14) Uani 1 1 d . . . . .
N12 N 0.3017(2) 0.3947(4) 0.4028(2) 0.0317(14) Uani 1 1 d . . . . .
N13 N 0.2638(3) 0.4786(5) 0.3514(2) 0.0459(18) Uani 1 1 d . . . . .
N14 N 0.2862(2) 0.1362(4) 0.4249(2) 0.0264(12) Uani 1 1 d . . . . .
N15 N 0.2555(2) 0.0164(4) 0.3862(2) 0.0342(15) Uani 1 1 d . . . . .
N16 N 0.4747(2) 0.2512(4) 0.3639(2) 0.0279(13) Uani 1 1 d . . . . .
N17 N 0.4689(2) 0.4037(4) 0.4188(2) 0.0356(15) Uani 1 1 d . . . . .
N18 N 0.5187(3) 0.4931(5) 0.3829(3) 0.052(2) Uani 1 1 d . . . . .
N19 N 0.48789(19) 0.1382(4) 0.4368(2) 0.0276(13) Uani 1 1 d . . . . .
N20 N 0.5263(2) 0.0253(4) 0.4005(2) 0.0319(14) Uani 1 1 d . . . . .
C1 C 0.3766(3) 0.4785(5) 0.5968(3) 0.0298(16) Uani 1 1 d . . . . .
H1 H 0.3790 0.5348 0.5765 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3338(3) 0.4858(6) 0.6242(3) 0.0354(18) Uani 1 1 d . . . . .
H2A H 0.3356 0.4416 0.6500 0.042 Uiso 1 1 calc R . . . .
H2B H 0.3310 0.5508 0.6363 0.042 Uiso 1 1 calc R . . . .
C3 C 0.2561(3) 0.4282(6) 0.6257(3) 0.0370(18) Uani 1 1 d . . . . .
H3A H 0.2267 0.4385 0.6105 0.044 Uiso 1 1 calc R . . . .
H3B H 0.2558 0.4627 0.6547 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2634(3) 0.3253(6) 0.6337(3) 0.0357(18) Uani 1 1 d . . . . .
C5 C 0.2886(2) 0.1834(5) 0.6249(3) 0.0290(16) Uani 1 1 d . . . . .
C6 C 0.3114(3) 0.1006(5) 0.6120(2) 0.0293(16) Uani 1 1 d . . . . .
H6 H 0.3305 0.0995 0.5863 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3052(3) 0.0216(6) 0.6378(3) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.3202 -0.0354 0.6296 0.048 Uiso 1 1 calc R . . . .
C8 C 0.2775(3) 0.0223(6) 0.6759(3) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.2747 -0.0337 0.6935 0.057 Uiso 1 1 calc R . . . .
C9 C 0.2541(3) 0.1024(6) 0.6886(3) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.2341 0.1025 0.7137 0.059 Uiso 1 1 calc R . . . .
C10 C 0.2613(3) 0.1829(6) 0.6627(2) 0.0366(19) Uani 1 1 d . . . . .
C11 C 0.2143(3) 0.3090(7) 0.7023(3) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.2232 0.3737 0.7116 0.058 Uiso 1 1 calc R . . . .
H11B H 0.2165 0.2673 0.7290 0.058 Uiso 1 1 calc R . . . .
C12 C 0.1659(3) 0.3101(8) 0.6854(3) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.1635 0.3535 0.6597 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.1458 0.3312 0.7096 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.1573 0.2462 0.6758 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.2777(3) 0.5429(5) 0.5695(3) 0.0333(17) Uani 1 1 d . . . . .
H13A H 0.3038 0.5791 0.5577 0.040 Uiso 1 1 calc R . . . .
H13B H 0.2585 0.5860 0.5875 0.040 Uiso 1 1 calc R . . . .
C14 C 0.2511(2) 0.4997(5) 0.5316(3) 0.0297(16) Uani 1 1 d . . . . .
C15 C 0.2259(2) 0.3946(5) 0.4854(2) 0.0293(16) Uani 1 1 d . . . . .
C16 C 0.2164(2) 0.3130(5) 0.4606(3) 0.0339(17) Uani 1 1 d . . . . .
H16 H 0.2316 0.2551 0.4665 0.041 Uiso 1 1 calc R . . . .
C17 C 0.1840(3) 0.3199(6) 0.4273(3) 0.0407(19) Uani 1 1 d . . . . .
H17 H 0.1771 0.2654 0.4099 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1611(3) 0.4042(7) 0.4184(3) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.1390 0.4058 0.3953 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1703(3) 0.4848(6) 0.4425(3) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.1549 0.5426 0.4366 0.052 Uiso 1 1 calc R . . . .
C20 C 0.2028(2) 0.4784(6) 0.4759(3) 0.0328(17) Uani 1 1 d . . . . .
C21 C 0.2076(3) 0.6454(5) 0.5081(3) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.2019 0.6694 0.4773 0.052 Uiso 1 1 calc R . . . .
H21B H 0.2331 0.6819 0.5211 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1658(4) 0.6594(7) 0.5369(4) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.1579 0.7268 0.5376 0.088 Uiso 1 1 calc GR . . . .
H22B H 0.1718 0.6374 0.5676 0.088 Uiso 1 1 calc GR . . . .
H22C H 0.1407 0.6232 0.5241 0.088 Uiso 1 1 calc GR . . . .
C23 C 0.4153(2) 0.4802(6) 0.6309(3) 0.0333(17) Uani 1 1 d . . . . .
H23A H 0.4176 0.5440 0.6445 0.040 Uiso 1 1 calc R . . . .
H23B H 0.4090 0.4342 0.6553 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4924(3) 0.4172(6) 0.6406(3) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.5233 0.4299 0.6293 0.047 Uiso 1 1 calc R . . . .
H24B H 0.4890 0.4479 0.6704 0.047 Uiso 1 1 calc R . . . .
C25 C 0.4850(3) 0.3143(6) 0.6446(3) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.4613(3) 0.1722(6) 0.6312(3) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.4385(3) 0.0923(6) 0.6161(3) 0.0367(18) Uani 1 1 d . . . . .
H27 H 0.4196 0.0946 0.5902 0.044 Uiso 1 1 calc R . . . .
C28 C 0.4444(4) 0.0094(7) 0.6400(3) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.4288 -0.0463 0.6310 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4733(4) 0.0065(8) 0.6777(4) 0.071(3) Uani 1 1 d . . . . .
H29 H 0.4772 -0.0516 0.6933 0.085 Uiso 1 1 calc R . . . .
C30 C 0.4959(5) 0.0846(9) 0.6924(4) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.5157 0.0810 0.7176 0.095 Uiso 1 1 calc R . . . .
C31 C 0.4893(4) 0.1689(7) 0.6700(3) 0.054(3) Uani 1 1 d . . . . .
C32A C 0.5432(6) 0.2747(13) 0.7093(6) 0.061(2) Uani 0.558(8) 1 d D . P A 1
H32A H 0.5658 0.3199 0.6974 0.073 Uiso 0.558(8) 1 calc R . P A 1
H32B H 0.5580 0.2143 0.7175 0.073 Uiso 0.558(8) 1 calc R . P A 1
C32B C 0.5364(9) 0.3077(16) 0.7121(7) 0.061(2) Uani 0.442(8) 1 d D . P A 2
H32C H 0.5683 0.2903 0.7062 0.073 Uiso 0.442(8) 1 calc R . P A 2
H32D H 0.5334 0.3775 0.7123 0.073 Uiso 0.442(8) 1 calc R . P A 2
C33A C 0.5153(7) 0.3166(13) 0.7484(6) 0.061(2) Uani 0.558(8) 1 d D . P A 1
H33A H 0.5016 0.3765 0.7389 0.092 Uiso 0.558(8) 1 calc GR . P A 1
H33B H 0.5351 0.3280 0.7743 0.092 Uiso 0.558(8) 1 calc GR . P A 1
H33C H 0.4914 0.2719 0.7570 0.092 Uiso 0.558(8) 1 calc GR . P A 1
C33B C 0.5194(9) 0.2646(18) 0.7554(8) 0.061(2) Uani 0.442(8) 1 d D . P A 2
H33D H 0.5042 0.2045 0.7488 0.092 Uiso 0.442(8) 1 calc GR . P A 2
H33E H 0.4981 0.3081 0.7698 0.092 Uiso 0.442(8) 1 calc GR . P A 2
H33F H 0.5450 0.2530 0.7756 0.092 Uiso 0.442(8) 1 calc GR . P A 2
C34 C 0.4782(3) 0.5359(5) 0.5838(3) 0.0330(17) Uani 1 1 d . . . . .
H34A H 0.4956 0.5771 0.6044 0.040 Uiso 1 1 calc R . . . .
H34B H 0.4541 0.5742 0.5695 0.040 Uiso 1 1 calc R . . . .
C35 C 0.5084(2) 0.4953(5) 0.5489(2) 0.0293(15) Uani 1 1 d . . . . .
C36 C 0.5394(2) 0.3916(5) 0.5059(2) 0.0276(15) Uani 1 1 d . . . . .
C37 C 0.5526(3) 0.3096(6) 0.4828(3) 0.0339(17) Uani 1 1 d . . . . .
H37 H 0.5362 0.2522 0.4859 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5902(3) 0.3147(7) 0.4553(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.5997 0.2601 0.4392 0.053 Uiso 1 1 calc R . . . .
C39 C 0.6145(3) 0.3999(7) 0.4507(3) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.6400 0.4016 0.4313 0.058 Uiso 1 1 calc R . . . .
C40 C 0.6022(3) 0.4815(7) 0.4738(3) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.6185 0.5391 0.4709 0.053 Uiso 1 1 calc R . . . .
C41 C 0.5646(3) 0.4735(6) 0.5013(3) 0.0356(18) Uani 1 1 d . . . . .
C42 C 0.5583(4) 0.6384(7) 0.5376(4) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.5316 0.6786 0.5437 0.073 Uiso 1 1 calc R . . . .
H42B H 0.5734 0.6632 0.5103 0.073 Uiso 1 1 calc R . . . .
C43 C 0.5900(3) 0.6451(7) 0.5764(3) 0.054(3) Uani 1 1 d . . . . .
H43A H 0.6149 0.6004 0.5721 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.5739 0.6298 0.6043 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.6020 0.7096 0.5783 0.080 Uiso 1 1 calc GR . . . .
C44 C 0.3925(3) 0.2313(5) 0.3554(2) 0.0263(15) Uani 1 1 d . . . . .
H44 H 0.3944 0.1609 0.3527 0.032 Uiso 1 1 calc R . . . .
C45 C 0.3522(2) 0.2668(6) 0.3287(2) 0.0299(16) Uani 1 1 d . . . . .
H45A H 0.3536 0.3367 0.3262 0.036 Uiso 1 1 calc R . . . .
H45B H 0.3530 0.2399 0.2979 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2723(3) 0.3024(6) 0.3400(3) 0.0365(18) Uani 1 1 d . . . . .
H46A H 0.2431 0.2730 0.3484 0.044 Uiso 1 1 calc R . . . .
H46B H 0.2721 0.3148 0.3072 0.044 Uiso 1 1 calc R . . . .
C47 C 0.2786(3) 0.3922(6) 0.3651(3) 0.0381(19) Uani 1 1 d . . . . .
C48 C 0.3019(3) 0.4909(5) 0.4167(3) 0.0365(19) Uani 1 1 d . . . . .
C49 C 0.3221(3) 0.5326(6) 0.4535(3) 0.041(2) Uani 1 1 d . . . . .
H49 H 0.3389 0.4977 0.4751 0.049 Uiso 1 1 calc R . . . .
C50 C 0.3157(3) 0.6321(6) 0.4565(3) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.3288 0.6661 0.4809 0.062 Uiso 1 1 calc R . . . .
C51 C 0.2905(4) 0.6804(7) 0.4245(4) 0.067(3) Uani 1 1 d . . . . .
H51 H 0.2857 0.7462 0.4288 0.080 Uiso 1 1 calc R . . . .
C52 C 0.2723(4) 0.6394(7) 0.3873(4) 0.066(3) Uani 1 1 d . . . . .
H52 H 0.2570 0.6747 0.3648 0.080 Uiso 1 1 calc R . . . .
C53 C 0.2779(3) 0.5422(6) 0.3847(3) 0.045(2) Uani 1 1 d . . . . .
C54 C 0.2401(4) 0.5036(8) 0.3094(4) 0.067(3) Uani 1 1 d D . . . .
H54A H 0.2559 0.5576 0.2952 0.080 Uiso 0.558(8) 1 calc R . P A 1
H54B H 0.2420 0.4493 0.2884 0.080 Uiso 0.558(8) 1 calc R . P A 1
H54C H 0.2533 0.4680 0.2838 0.080 Uiso 0.442(8) 1 calc R . P A 2
H54D H 0.2436 0.5721 0.3033 0.080 Uiso 0.442(8) 1 calc R . P A 2
C55A C 0.1926(6) 0.5287(16) 0.3152(8) 0.067(3) Uani 0.558(8) 1 d D . P A 1
H55A H 0.1787 0.4859 0.3373 0.100 Uiso 0.558(8) 1 calc GR . P A 1
H55B H 0.1768 0.5229 0.2863 0.100 Uiso 0.558(8) 1 calc GR . P A 1
H55C H 0.1903 0.5940 0.3261 0.100 Uiso 0.558(8) 1 calc GR . P A 1
C55B C 0.1901(7) 0.4792(19) 0.3142(10) 0.067(3) Uani 0.442(8) 1 d D . P A 2
H55D H 0.1790 0.4521 0.2859 0.100 Uiso 0.442(8) 1 calc GR . P A 2
H55E H 0.1730 0.5368 0.3212 0.100 Uiso 0.442(8) 1 calc GR . P A 2
H55F H 0.1862 0.4331 0.3385 0.100 Uiso 0.442(8) 1 calc GR . P A 2
C56 C 0.2982(3) 0.1388(6) 0.3428(3) 0.0359(18) Uani 1 1 d . . . . .
H56A H 0.3256 0.1034 0.3339 0.043 Uiso 1 1 calc R . . . .
H56B H 0.2759 0.1342 0.3180 0.043 Uiso 1 1 calc R . . . .
C57 C 0.2789(3) 0.0980(5) 0.3849(3) 0.0330(17) Uani 1 1 d . . . . .
C58 C 0.2663(2) 0.0736(5) 0.4553(3) 0.0279(16) Uani 1 1 d . . . . .
C59 C 0.2628(2) 0.0773(5) 0.5022(2) 0.0304(16) Uani 1 1 d . . . . .
H59 H 0.2749 0.1292 0.5187 0.036 Uiso 1 1 calc R . . . .
C60 C 0.2415(3) 0.0037(6) 0.5239(3) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.2395 0.0040 0.5559 0.050 Uiso 1 1 calc R . . . .
C61 C 0.2227(3) -0.0717(6) 0.4998(3) 0.043(2) Uani 1 1 d . . . . .
H61 H 0.2080 -0.1213 0.5157 0.051 Uiso 1 1 calc R . . . .
C62 C 0.2250(3) -0.0756(5) 0.4532(3) 0.0384(19) Uani 1 1 d . . . . .
H62 H 0.2121 -0.1265 0.4367 0.046 Uiso 1 1 calc R . . . .
C63 C 0.2471(2) -0.0021(5) 0.4319(3) 0.0292(16) Uani 1 1 d . . . . .
C64 C 0.2418(3) -0.0442(6) 0.3481(3) 0.045(2) Uani 1 1 d . . . . .
H64A H 0.2344 -0.0036 0.3220 0.054 Uiso 1 1 calc R . . . .
H64B H 0.2142 -0.0797 0.3565 0.054 Uiso 1 1 calc R . . . .
C65 C 0.2779(4) -0.1126(7) 0.3349(4) 0.062(3) Uani 1 1 d . . . . .
H65A H 0.2665 -0.1544 0.3111 0.093 Uiso 1 1 calc GR . . . .
H65B H 0.2867 -0.1506 0.3611 0.093 Uiso 1 1 calc GR . . . .
H65C H 0.3043 -0.0778 0.3237 0.093 Uiso 1 1 calc GR . . . .
C66 C 0.4352(2) 0.2760(5) 0.3354(2) 0.0286(16) Uani 1 1 d . . . . .
H66A H 0.4400 0.2523 0.3043 0.034 Uiso 1 1 calc R . . . .
H66B H 0.4318 0.3457 0.3340 0.034 Uiso 1 1 calc R . . . .
C67 C 0.5114(3) 0.3212(6) 0.3591(3) 0.0385(19) Uani 1 1 d . . . . .
H67A H 0.5146 0.3399 0.3271 0.046 Uiso 1 1 calc R . . . .
H67B H 0.5404 0.2935 0.3692 0.046 Uiso 1 1 calc R . . . .
C68 C 0.4999(3) 0.4056(6) 0.3871(3) 0.0379(19) Uani 1 1 d . . . . .
C69 C 0.4659(3) 0.4944(5) 0.4362(3) 0.0389(19) Uani 1 1 d . . . . .
C70 C 0.4381(4) 0.5337(6) 0.4690(3) 0.049(2) Uani 1 1 d . . . . .
H70 H 0.4160 0.4967 0.4842 0.058 Uiso 1 1 calc R . . . .
C71 C 0.4438(4) 0.6301(7) 0.4787(4) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.4248 0.6587 0.5006 0.072 Uiso 1 1 calc R . . . .
C72 C 0.4752(4) 0.6836(7) 0.4581(4) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.4781 0.7482 0.4665 0.074 Uiso 1 1 calc R . . . .
C73 C 0.5039(4) 0.6471(7) 0.4247(4) 0.069(4) Uani 1 1 d . . . . .
H73 H 0.5258 0.6853 0.4100 0.082 Uiso 1 1 calc R . . . .
C74 C 0.4983(3) 0.5507(6) 0.4143(3) 0.050(2) Uani 1 1 d . . . . .
C75 C 0.5550(4) 0.5229(9) 0.3537(5) 0.088(4) Uani 1 1 d . . . . .
H75A H 0.5782 0.5556 0.3720 0.106 Uiso 1 1 calc R . . . .
H75B H 0.5693 0.4660 0.3404 0.106 Uiso 1 1 calc R . . . .
C76 C 0.5418(5) 0.5819(10) 0.3196(4) 0.091(4) Uani 1 1 d . . . . .
H76A H 0.5220 0.5475 0.2988 0.137 Uiso 1 1 calc GR . . . .
H76B H 0.5685 0.6045 0.3033 0.137 Uiso 1 1 calc GR . . . .
H76C H 0.5255 0.6361 0.3322 0.137 Uiso 1 1 calc GR . . . .
C77 C 0.4909(3) 0.1545(5) 0.3536(3) 0.0353(18) Uani 1 1 d . . . . .
H77A H 0.5180 0.1574 0.3341 0.042 Uiso 1 1 calc R . . . .
H77B H 0.4671 0.1184 0.3376 0.042 Uiso 1 1 calc R . . . .
C78 C 0.5022(2) 0.1074(5) 0.3976(3) 0.0310(17) Uani 1 1 d . . . . .
C79 C 0.5029(2) 0.0728(5) 0.4681(3) 0.0286(16) Uani 1 1 d . . . . .
C80 C 0.4980(3) 0.0676(6) 0.5147(3) 0.0355(18) Uani 1 1 d . . . . .
H80 H 0.4826 0.1157 0.5310 0.043 Uiso 1 1 calc R . . . .
C81 C 0.5163(3) -0.0096(6) 0.5367(3) 0.042(2) Uani 1 1 d . . . . .
H81 H 0.5130 -0.0146 0.5684 0.051 Uiso 1 1 calc R . . . .
C82 C 0.5393(3) -0.0801(6) 0.5136(3) 0.045(2) Uani 1 1 d . . . . .
H82 H 0.5514 -0.1320 0.5299 0.054 Uiso 1 1 calc R . . . .
C83 C 0.5450(3) -0.0770(5) 0.4675(3) 0.0380(19) Uani 1 1 d . . . . .
H83 H 0.5608 -0.1252 0.4517 0.046 Uiso 1 1 calc R . . . .
C84 C 0.5265(2) 0.0003(5) 0.4456(3) 0.0311(17) Uani 1 1 d . . . . .
C85 C 0.5432(3) -0.0311(6) 0.3630(3) 0.045(2) Uani 1 1 d . . . . .
H85A H 0.5723 -0.0606 0.3715 0.054 Uiso 1 1 calc R . . . .
H85B H 0.5485 0.0104 0.3367 0.054 Uiso 1 1 calc R . . . .
C86 C 0.5093(4) -0.1081(7) 0.3504(4) 0.068(3) Uani 1 1 d . . . . .
H86A H 0.5169 -0.1337 0.3207 0.103 Uiso 1 1 calc GR . . . .
H86B H 0.4788 -0.0811 0.3496 0.103 Uiso 1 1 calc GR . . . .
H86C H 0.5105 -0.1589 0.3729 0.103 Uiso 1 1 calc GR . . . .
F1 F 0.4075(3) -0.1114(4) 0.2695(3) 0.086(2) Uani 1 1 d . . . . .
F2 F 0.4393(2) 0.0322(5) 0.2730(3) 0.088(2) Uani 1 1 d D . . . .
F3 F 0.3967(2) -0.0181(6) 0.3296(2) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.3620(3) 0.0172(6) 0.2642(3) 0.099(3) Uani 1 1 d . . . . .
B1 B 0.3999(4) -0.0207(8) 0.2849(4) 0.054(3) Uani 1 1 d D . . . .
F5 F 0.6411(3) -0.3525(5) 0.3838(3) 0.090(2) Uani 1 1 d D . . . .
F6 F 0.6281(2) -0.2781(5) 0.4485(2) 0.0759(16) Uani 1 1 d D . . . .
F7 F 0.5938(3) -0.2325(6) 0.3865(3) 0.104(3) Uani 1 1 d D . . . .
F8A F 0.6777(5) -0.2283(12) 0.3970(5) 0.0759(16) Uani 0.494(7) 1 d D . P B 1
F8B F 0.6604(5) -0.1918(10) 0.3924(5) 0.0759(16) Uani 0.506(7) 1 d D . P B 2
B2 B 0.6336(3) -0.2652(6) 0.4031(3) 0.043(2) Uani 1 1 d D . . . .
F9 F 0.5282(3) 0.6153(7) 0.6816(3) 0.1151(17) Uani 1 1 d D . . . .
F10A F 0.5111(7) 0.7119(15) 0.7387(6) 0.1151(17) Uani 0.494(7) 1 d D . P B 1
F10B F 0.5049(7) 0.6637(14) 0.7522(6) 0.1151(17) Uani 0.506(7) 1 d D . P B 2
F11 F 0.4782(3) 0.5652(7) 0.7306(3) 0.1151(17) Uani 1 1 d D . . . .
F12A F 0.5712(6) 0.6102(14) 0.7415(6) 0.1151(17) Uani 0.494(7) 1 d D . P B 1
F12B F 0.5405(7) 0.4997(13) 0.7375(5) 0.1151(17) Uani 0.506(7) 1 d D . P B 2
B3A B 0.5229(6) 0.6126(17) 0.7296(6) 0.1151(17) Uani 0.494(7) 1 d D . P B 1
B3B B 0.5260(6) 0.5920(15) 0.7281(6) 0.1151(17) Uani 0.506(7) 1 d D . P B 2
F13 F 0.3671(3) 0.8454(4) 0.5921(3) 0.0931(17) Uani 1 1 d D . . . .
F14A F 0.3217(7) 0.7428(10) 0.6227(6) 0.0931(17) Uani 0.494(7) 1 d D . P B 1
F14B F 0.3336(7) 0.7104(10) 0.6244(6) 0.0931(17) Uani 0.506(7) 1 d D . P B 2
F15A F 0.3586(7) 0.7013(12) 0.5548(6) 0.0931(17) Uani 0.494(7) 1 d D . P B 1
F15B F 0.3748(6) 0.7006(12) 0.5662(6) 0.0931(17) Uani 0.506(7) 1 d D . P B 2
F16A F 0.3994(6) 0.7140(9) 0.6113(5) 0.0931(17) Uani 0.494(7) 1 d D . P B 1
F16B F 0.3054(6) 0.7744(9) 0.5560(5) 0.096(5) Uani 0.506(7) 1 d D . P B 2
B4A B 0.3582(8) 0.7518(12) 0.5934(8) 0.0931(17) Uani 0.494(7) 1 d D . P B 1
B4B B 0.3421(7) 0.7622(13) 0.5841(7) 0.0931(17) Uani 0.506(7) 1 d D . P B 2
O5 O 0.38012(18) 0.0982(4) 0.51359(18) 0.0346(12) Uani 1 1 d . . . . .
N21 N 0.3799(3) -0.0373(5) 0.4724(2) 0.0477(19) Uani 1 1 d D . . . .
C87 C 0.3756(4) 0.0112(8) 0.5099(4) 0.064(3) Uani 1 1 d . . . . .
H87 H 0.3685 -0.0232 0.5365 0.077 Uiso 1 1 calc R . . . .
C88 C 0.3887(4) 0.0076(7) 0.4298(4) 0.063(2) Uani 1 1 d D . . . .
H88A H 0.3630 -0.0028 0.4095 0.095 Uiso 1 1 calc GR . . . .
H88B H 0.4161 -0.0195 0.4164 0.095 Uiso 1 1 calc GR . . . .
H88C H 0.3930 0.0757 0.4344 0.095 Uiso 1 1 calc GR . . . .
C89A C 0.3895(8) -0.1392(11) 0.4756(7) 0.063(2) Uani 0.558(8) 1 d D . P A 1
H89A H 0.4153 -0.1493 0.4956 0.095 Uiso 0.558(8) 1 calc GR . P A 1
H89B H 0.3965 -0.1641 0.4456 0.095 Uiso 0.558(8) 1 calc GR . P A 1
H89C H 0.3630 -0.1720 0.4877 0.095 Uiso 0.558(8) 1 calc GR . P A 1
C89B C 0.3580(10) -0.1318(14) 0.4674(9) 0.063(2) Uani 0.442(8) 1 d D . P A 2
H89D H 0.3480 -0.1544 0.4969 0.095 Uiso 0.442(8) 1 calc GR . P A 2
H89E H 0.3797 -0.1768 0.4546 0.095 Uiso 0.442(8) 1 calc GR . P A 2
H89F H 0.3319 -0.1263 0.4472 0.095 Uiso 0.442(8) 1 calc GR . P A 2
O6 O 0.5914(2) 0.3537(7) 0.6097(3) 0.079(3) Uani 1 1 d . . . . .
N22 N 0.6264(2) 0.2375(6) 0.5693(3) 0.0482(19) Uani 1 1 d . . . . .
C90 C 0.5913(3) 0.2739(10) 0.5916(4) 0.063(3) Uani 1 1 d . . . . .
H90 H 0.5645 0.2369 0.5938 0.076 Uiso 1 1 calc R . . . .
C91 C 0.6236(3) 0.1469(7) 0.5472(4) 0.059(3) Uani 1 1 d . . . . .
H91A H 0.6444 0.1024 0.5618 0.088 Uiso 1 1 calc GR . . . .
H91B H 0.6319 0.1540 0.5154 0.088 Uiso 1 1 calc GR . . . .
H91C H 0.5927 0.1226 0.5494 0.088 Uiso 1 1 calc GR . . . .
C92 C 0.6675(3) 0.2913(7) 0.5634(4) 0.055(2) Uani 1 1 d . . . . .
H92A H 0.6690 0.3153 0.5325 0.083 Uiso 1 1 calc GR . . . .
H92B H 0.6936 0.2505 0.5692 0.083 Uiso 1 1 calc GR . . . .
H92C H 0.6678 0.3447 0.5845 0.083 Uiso 1 1 calc GR . . . .
O7 O 0.7154(3) 0.6686(6) 0.7321(3) 0.076(2) Uani 1 1 d . . . . .
N23 N 0.6738(3) 0.5807(6) 0.6805(3) 0.059(2) Uani 1 1 d . . . . .
C93 C 0.6869(4) 0.6029(8) 0.7214(3) 0.060(3) Uani 1 1 d . . . . .
H93 H 0.6741 0.5675 0.7454 0.072 Uiso 1 1 calc R . . . .
C94 C 0.6934(4) 0.6324(9) 0.6418(4) 0.071(3) Uani 1 1 d . . . . .
H94A H 0.6704 0.6742 0.6288 0.107 Uiso 1 1 calc GR . . . .
H94B H 0.7035 0.5871 0.6190 0.107 Uiso 1 1 calc GR . . . .
H94C H 0.7191 0.6704 0.6521 0.107 Uiso 1 1 calc GR . . . .
C95 C 0.6432(5) 0.5037(9) 0.6719(5) 0.087(4) Uani 1 1 d . . . . .
H95A H 0.6386 0.4675 0.6997 0.131 Uiso 1 1 calc GR . . . .
H95B H 0.6561 0.4622 0.6488 0.131 Uiso 1 1 calc GR . . . .
H95C H 0.6142 0.5288 0.6615 0.131 Uiso 1 1 calc GR . . . .
O8 O 0.3285(3) 0.6262(6) 0.2720(3) 0.087(3) Uani 1 1 d . . . . .
N24 N 0.3806(2) 0.6481(5) 0.3267(2) 0.0389(16) Uani 1 1 d . . . . .
C96 C 0.3505(4) 0.6767(8) 0.2968(3) 0.063(3) Uani 1 1 d . . . . .
H96 H 0.3456 0.7430 0.2944 0.075 Uiso 1 1 calc R . . . .
C97 C 0.3912(3) 0.5469(7) 0.3319(3) 0.052(2) Uani 1 1 d . . . . .
H97A H 0.3668 0.5088 0.3189 0.078 Uiso 1 1 calc GR . . . .
H97B H 0.3944 0.5318 0.3640 0.078 Uiso 1 1 calc GR . . . .
H97C H 0.4196 0.5327 0.3163 0.078 Uiso 1 1 calc GR . . . .
C98 C 0.4030(4) 0.7136(8) 0.3570(3) 0.058(3) Uani 1 1 d . . . . .
H98A H 0.4058 0.7755 0.3424 0.087 Uiso 1 1 calc GR . . . .
H98B H 0.4331 0.6894 0.3645 0.087 Uiso 1 1 calc GR . . . .
H98C H 0.3852 0.7201 0.3847 0.087 Uiso 1 1 calc GR . . . .
O9A O 0.6918(6) 0.9246(12) 0.6524(7) 0.103(5) Uani 0.558(8) 1 d D . P A 1
O9B O 0.6604(7) 0.9818(15) 0.6260(8) 0.103(5) Uani 0.442(8) 1 d D . P A 2
N25 N 0.6184(4) 0.8735(6) 0.6674(3) 0.066(3) Uani 1 1 d D . . . .
C1A C 0.5915(16) 0.821(3) 0.6964(17) 0.089(5) Uani 0.442(8) 1 d D . P A 2
H1AA H 0.5960 0.7534 0.6906 0.134 Uiso 0.442(8) 1 calc GR . P A 2
H1AB H 0.5597 0.8373 0.6915 0.134 Uiso 0.442(8) 1 calc GR . P A 2
H1AC H 0.5998 0.8353 0.7277 0.134 Uiso 0.442(8) 1 calc GR . P A 2
C1B C 0.5838(11) 0.909(2) 0.6410(11) 0.089(5) Uani 0.442(8) 1 d D . P A 2
H1BA H 0.5686 0.9606 0.6571 0.134 Uiso 0.442(8) 1 calc GR . P A 2
H1BB H 0.5621 0.8587 0.6344 0.134 Uiso 0.442(8) 1 calc GR . P A 2
H1BC H 0.5963 0.9335 0.6127 0.134 Uiso 0.442(8) 1 calc GR . P A 2
C99A C 0.6644(7) 0.8734(15) 0.6747(9) 0.076(5) Uani 0.558(8) 1 d D . P A 1
H99A H 0.6762 0.8331 0.6975 0.091 Uiso 0.558(8) 1 calc R . P A 1
C99B C 0.6562(9) 0.9217(19) 0.6579(11) 0.076(5) Uani 0.442(8) 1 d D . P A 2
H99B H 0.6819 0.9102 0.6763 0.091 Uiso 0.442(8) 1 calc R . P A 2
C100 C 0.6046(13) 0.803(2) 0.6974(14) 0.089(5) Uani 0.558(8) 1 d D . P A 1
H10A H 0.6310 0.7776 0.7131 0.134 Uiso 0.558(8) 1 calc GR . P A 1
H10B H 0.5893 0.7528 0.6809 0.134 Uiso 0.558(8) 1 calc GR . P A 1
H10C H 0.5837 0.8308 0.7195 0.134 Uiso 0.558(8) 1 calc GR . P A 1
C101 C 0.6013(10) 0.9465(16) 0.6419(9) 0.089(5) Uani 0.558(8) 1 d D . P A 1
H10D H 0.5899 0.9965 0.6618 0.134 Uiso 0.558(8) 1 calc GR . P A 1
H10E H 0.5765 0.9227 0.6231 0.134 Uiso 0.558(8) 1 calc GR . P A 1
H10F H 0.6251 0.9722 0.6225 0.134 Uiso 0.558(8) 1 calc GR . P A 1
O10A O 0.3244(8) 0.3780(17) 0.7349(7) 0.116(3) Uani 0.558(8) 1 d . . P A 1
O10B O 0.3020(10) 0.339(2) 0.7543(9) 0.116(3) Uani 0.442(8) 1 d . . P A 2
N26 N 0.3638(3) 0.2394(7) 0.7486(3) 0.066(3) Uani 1 1 d . . . . .
C1C C 0.333(2) 0.273(3) 0.7735(17) 0.116(3) Uani 0.442(8) 1 d . . P A 2
H1C H 0.3298 0.2534 0.8040 0.139 Uiso 0.442(8) 1 calc R . P A 2
C102 C 0.3356(16) 0.308(3) 0.7655(14) 0.116(3) Uani 0.558(8) 1 d . . P A 1
H102 H 0.3249 0.3077 0.7956 0.139 Uiso 0.558(8) 1 calc R . P A 1
C103 C 0.3714(6) 0.2407(14) 0.7009(6) 0.116(3) Uani 1 1 d . . . . .
H10G H 0.3644 0.1782 0.6883 0.174 Uiso 1 1 calc GR . . . .
H10H H 0.4030 0.2563 0.6948 0.174 Uiso 1 1 calc GR . . . .
H10I H 0.3518 0.2883 0.6869 0.174 Uiso 1 1 calc GR . . . .
C104 C 0.3942(6) 0.1776(14) 0.7752(6) 0.116(3) Uani 1 1 d . . . . .
H10J H 0.4242 0.2065 0.7770 0.174 Uiso 1 1 calc GR . . . .
H10K H 0.3965 0.1155 0.7606 0.174 Uiso 1 1 calc GR . . . .
H10L H 0.3819 0.1697 0.8056 0.174 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Fe1 N6 80.2(2) . . ?
O1 Fe1 N7 106.7(2) . . ?
O1 Fe1 N9 133.2(2) . . ?
O4 Fe1 O1 107.0(2) . . ?
O4 Fe1 N6 164.2(2) . . ?
O4 Fe1 N7 114.6(2) . . ?
O4 Fe1 N9 93.2(2) . . ?
N7 Fe1 N6 75.4(2) . . ?
N7 Fe1 N9 102.0(2) . . ?
N9 Fe1 N6 72.2(2) . . ?
O1 Fe2 N1 80.3(2) . . ?
O1 Fe2 N2 105.3(2) . . ?
O1 Fe2 N4 134.3(2) . . ?
O3 Fe2 O1 105.8(2) . . ?
O3 Fe2 N1 161.9(2) . . ?
O3 Fe2 N2 118.1(2) . . ?
O3 Fe2 N4 92.6(2) . . ?
N2 Fe2 N1 75.3(2) . . ?
N2 Fe2 N4 101.8(2) . . ?
N4 Fe2 N1 71.9(2) . . ?
O2 Fe3 N11 79.2(2) . . ?
O2 Fe3 N12 102.9(2) . . ?
O2 Fe3 N14 116.2(2) . . ?
O3 Fe3 O2 109.9(2) . . ?
O3 Fe3 N11 168.3(2) . . ?
O3 Fe3 N12 109.8(2) . . ?
O3 Fe3 N14 95.2(2) . . ?
N12 Fe3 N11 74.0(2) . . ?
N12 Fe3 N14 122.3(2) . . ?
N14 Fe3 N11 73.8(2) . . ?
O2 Fe4 N16 80.5(2) . . ?
O2 Fe4 N17 101.6(2) . . ?
O2 Fe4 N19 115.7(2) . . ?
O4 Fe4 O2 110.6(2) . . ?
O4 Fe4 N16 167.0(2) . . ?
O4 Fe4 N17 108.0(2) . . ?
O4 Fe4 N19 94.2(2) . . ?
N17 Fe4 N16 75.1(2) . . ?
N17 Fe4 N19 126.1(2) . . ?
N19 Fe4 N16 74.5(2) . . ?
Fe2 O1 Fe1 128.8(2) . . ?
C1 O1 Fe1 115.4(4) . . ?
C1 O1 Fe2 115.8(4) . . ?
Fe3 O2 Fe4 126.8(2) . . ?
C44 O2 Fe3 117.6(4) . . ?
C44 O2 Fe4 115.2(4) . . ?
Fe2 O3 Fe3 146.2(3) . . ?
Fe2 O3 H3 97(8) . . ?
Fe3 O3 H3 115(8) . . ?
Fe1 O4 Fe4 142.5(3) . . ?
Fe1 O4 H4 99(6) . . ?
Fe4 O4 H4 118(6) . . ?
C2 N1 Fe2 104.0(4) . . ?
C3 N1 Fe2 109.2(5) . . ?
C3 N1 C2 111.4(6) . . ?
C13 N1 Fe2 108.4(4) . . ?
C13 N1 C2 113.1(6) . . ?
C13 N1 C3 110.3(6) . . ?
C4 N2 Fe2 116.7(5) . . ?
C4 N2 C5 104.0(6) . . ?
C5 N2 Fe2 139.2(5) . . ?
C4 N3 C10 105.8(6) . . ?
C4 N3 C11 127.8(7) . . ?
C10 N3 C11 126.4(6) . . ?
C14 N4 Fe2 113.6(5) . . ?
C14 N4 C15 104.6(6) . . ?
C15 N4 Fe2 139.8(5) . . ?
C14 N5 C20 106.6(6) . . ?
C14 N5 C21 126.9(7) . . ?
C20 N5 C21 126.5(7) . . ?
C23 N6 Fe1 105.1(4) . . ?
C23 N6 C24 112.5(6) . . ?
C24 N6 Fe1 109.0(5) . . ?
C34 N6 Fe1 107.8(4) . . ?
C34 N6 C23 112.7(6) . . ?
C34 N6 C24 109.5(6) . . ?
C25 N7 Fe1 115.4(5) . . ?
C25 N7 C26 105.3(7) . . ?
C26 N7 Fe1 138.6(5) . . ?
C25 N8 C31 106.9(7) . . ?
C25 N8 C32A 133.6(10) . . ?
C25 N8 C32B 119.3(11) . . ?
C31 N8 C32A 117.1(10) . . ?
C31 N8 C32B 133.7(10) . . ?
C35 N9 Fe1 113.6(5) . . ?
C35 N9 C36 104.9(6) . . ?
C36 N9 Fe1 140.3(5) . . ?
C35 N10 C41 105.7(6) . . ?
C35 N10 C42 127.2(8) . . ?
C41 N10 C42 126.9(7) . . ?
C45 N11 Fe3 102.9(4) . . ?
C46 N11 Fe3 106.6(5) . . ?
C46 N11 C45 111.8(6) . . ?
C46 N11 C56 112.2(6) . . ?
C56 N11 Fe3 111.1(4) . . ?
C56 N11 C45 111.7(6) . . ?
C47 N12 Fe3 116.9(5) . . ?
C47 N12 C48 106.0(7) . . ?
C48 N12 Fe3 137.1(5) . . ?
C47 N13 C53 105.6(7) . . ?
C47 N13 C54 128.5(9) . . ?
C53 N13 C54 125.8(8) . . ?
C57 N14 Fe3 117.9(5) . . ?
C57 N14 C58 104.7(6) . . ?
C58 N14 Fe3 137.3(5) . . ?
C57 N15 C63 106.2(6) . . ?
C57 N15 C64 128.0(7) . . ?
C63 N15 C64 125.8(6) . . ?
C66 N16 Fe4 103.1(4) . . ?
C67 N16 Fe4 107.2(5) . . ?
C67 N16 C66 111.4(6) . . ?
C67 N16 C77 111.2(6) . . ?
C77 N16 Fe4 113.0(4) . . ?
C77 N16 C66 110.7(6) . . ?
C68 N17 Fe4 114.2(5) . . ?
C68 N17 C69 107.0(7) . . ?
C69 N17 Fe4 137.7(6) . . ?
C68 N18 C74 107.1(8) . . ?
C68 N18 C75 128.7(9) . . ?
C74 N18 C75 124.2(9) . . ?
C78 N19 Fe4 116.6(5) . . ?
C78 N19 C79 105.8(6) . . ?
C79 N19 Fe4 137.5(5) . . ?
C78 N20 C84 106.3(6) . . ?
C78 N20 C85 126.5(7) . . ?
C84 N20 C85 126.7(6) . . ?
O1 C1 H1 109.4 . . ?
O1 C1 C2 111.8(6) . . ?
O1 C1 C23 111.1(6) . . ?
C2 C1 H1 109.4 . . ?
C2 C1 C23 105.7(6) . . ?
C23 C1 H1 109.4 . . ?
N1 C2 C1 112.0(6) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C4 108.3(6) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N2 C4 N3 114.0(7) . . ?
N2 C4 C3 120.9(7) . . ?
N3 C4 C3 125.0(7) . . ?
N2 C5 C6 130.3(7) . . ?
C10 C5 N2 109.8(6) . . ?
C10 C5 C6 119.8(7) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(7) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(8) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(8) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.2(7) . . ?
C10 C9 H9 121.9 . . ?
C5 C10 N3 106.3(6) . . ?
C5 C10 C9 123.0(7) . . ?
C9 C10 N3 130.7(7) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.8(8) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 110.6 . . ?
N1 C13 H13B 110.6 . . ?
N1 C13 C14 105.8(6) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
N4 C14 N5 113.3(7) . . ?
N4 C14 C13 120.9(6) . . ?
N5 C14 C13 125.8(7) . . ?
N4 C15 C16 130.3(7) . . ?
N4 C15 C20 110.1(7) . . ?
C20 C15 C16 119.6(7) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(7) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(8) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.2(8) . . ?
C20 C19 H19 121.4 . . ?
N5 C20 C15 105.5(6) . . ?
C19 C20 N5 131.8(7) . . ?
C19 C20 C15 122.8(8) . . ?
N5 C21 H21A 109.6 . . ?
N5 C21 H21B 109.6 . . ?
N5 C21 C22 110.5(7) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C1 110.3(6) . . ?
N6 C23 H23A 109.6 . . ?
N6 C23 H23B 109.6 . . ?
C1 C23 H23A 109.6 . . ?
C1 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N6 C24 H24A 110.1 . . ?
N6 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 N6 108.2(6) . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
N7 C25 N8 113.9(8) . . ?
N7 C25 C24 122.5(7) . . ?
N8 C25 C24 123.6(8) . . ?
N7 C26 C31 107.9(8) . . ?
C27 C26 N7 130.7(7) . . ?
C27 C26 C31 121.3(8) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.4(8) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(10) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(10) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(10) . . ?
C31 C30 H30 120.8 . . ?
N8 C31 C26 106.0(7) . . ?
C30 C31 N8 133.8(9) . . ?
C30 C31 C26 120.1(10) . . ?
N8 C32A H32A 112.5 . . ?
N8 C32A H32B 112.5 . . ?
N8 C32A C33A 96.2(13) . . ?
H32A C32A H32B 110.0 . . ?
C33A C32A H32A 112.5 . . ?
C33A C32A H32B 112.5 . . ?
N8 C32B H32C 111.7 . . ?
N8 C32B H32D 111.7 . . ?
H32C C32B H32D 109.4 . . ?
C33B C32B N8 100.6(16) . . ?
C33B C32B H32C 111.7 . . ?
C33B C32B H32D 111.7 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34 H34A 110.3 . . ?
N6 C34 H34B 110.3 . . ?
N6 C34 C35 106.9(6) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
N9 C35 N10 113.9(7) . . ?
N9 C35 C34 120.8(7) . . ?
N10 C35 C34 125.3(7) . . ?
N9 C36 C37 130.4(7) . . ?
C41 C36 N9 110.0(7) . . ?
C41 C36 C37 119.6(7) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(8) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(9) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(8) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 122.2 . . ?
C41 C40 C39 115.7(8) . . ?
C41 C40 H40 122.2 . . ?
C36 C41 N10 105.6(6) . . ?
C36 C41 C40 124.1(8) . . ?
C40 C41 N10 130.4(8) . . ?
N10 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
N10 C42 C43 112.6(8) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 H44 109.4 . . ?
O2 C44 C45 110.5(6) . . ?
O2 C44 C66 110.1(6) . . ?
C45 C44 H44 109.4 . . ?
C45 C44 C66 108.1(6) . . ?
C66 C44 H44 109.4 . . ?
N11 C45 C44 110.1(6) . . ?
N11 C45 H45A 109.6 . . ?
N11 C45 H45B 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
N11 C46 H46A 110.0 . . ?
N11 C46 H46B 110.0 . . ?
N11 C46 C47 108.4(6) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
N12 C47 N13 113.5(8) . . ?
N12 C47 C46 121.1(7) . . ?
N13 C47 C46 125.3(8) . . ?
C49 C48 N12 129.8(7) . . ?
C49 C48 C53 122.7(8) . . ?
C53 C48 N12 107.4(8) . . ?
C48 C49 H49 122.7 . . ?
C48 C49 C50 114.6(9) . . ?
C50 C49 H49 122.7 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(10) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.1(9) . . ?
C52 C51 H51 117.9 . . ?
C51 C52 H52 122.5 . . ?
C51 C52 C53 115.0(10) . . ?
C53 C52 H52 122.5 . . ?
C48 C53 N13 107.4(7) . . ?
C52 C53 N13 129.9(10) . . ?
C52 C53 C48 122.6(10) . . ?
N13 C54 H54A 108.6 . . ?
N13 C54 H54B 108.6 . . ?
N13 C54 H54C 109.8 . . ?
N13 C54 H54D 109.8 . . ?
N13 C54 C55B 109.2(14) . . ?
H54A C54 H54B 107.6 . . ?
H54C C54 H54D 108.3 . . ?
C55A C54 N13 114.6(12) . . ?
C55A C54 H54A 108.6 . . ?
C55A C54 H54B 108.6 . . ?
C55B C54 H54C 109.8 . . ?
C55B C54 H54D 109.8 . . ?
C54 C55A H55A 109.5 . . ?
C54 C55A H55B 109.5 . . ?
C54 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54 C55B H55D 109.5 . . ?
C54 C55B H55E 109.5 . . ?
C54 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N11 C56 H56A 110.1 . . ?
N11 C56 H56B 110.1 . . ?
N11 C56 C57 108.2(6) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
N14 C57 N15 114.1(7) . . ?
N14 C57 C56 122.2(7) . . ?
N15 C57 C56 123.5(7) . . ?
N14 C58 C59 130.8(7) . . ?
N14 C58 C63 109.7(6) . . ?
C63 C58 C59 119.6(6) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.2(7) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.1(8) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.5(8) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 121.7 . . ?
C63 C62 C61 116.7(7) . . ?
C63 C62 H62 121.7 . . ?
C58 C63 N15 105.4(6) . . ?
C62 C63 N15 131.7(7) . . ?
C62 C63 C58 122.9(7) . . ?
N15 C64 H64A 109.1 . . ?
N15 C64 H64B 109.1 . . ?
N15 C64 C65 112.4(8) . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 C44 109.3(6) . . ?
N16 C66 H66A 109.8 . . ?
N16 C66 H66B 109.8 . . ?
C44 C66 H66A 109.8 . . ?
C44 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
N16 C67 H67A 110.0 . . ?
N16 C67 H67B 110.0 . . ?
N16 C67 C68 108.3(6) . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
N17 C68 N18 111.7(8) . . ?
N17 C68 C67 122.8(7) . . ?
N18 C68 C67 125.5(8) . . ?
N17 C69 C70 132.0(8) . . ?
N17 C69 C74 107.9(8) . . ?
C70 C69 C74 120.1(8) . . ?
C69 C70 H70 121.3 . . ?
C69 C70 C71 117.4(10) . . ?
C71 C70 H70 121.3 . . ?
C70 C71 H71 118.8 . . ?
C72 C71 C70 122.5(11) . . ?
C72 C71 H71 118.8 . . ?
C71 C72 H72 118.9 . . ?
C71 C72 C73 122.2(9) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 122.0 . . ?
C72 C73 C74 116.0(10) . . ?
C74 C73 H73 122.0 . . ?
N18 C74 C69 106.2(7) . . ?
N18 C74 C73 131.9(10) . . ?
C69 C74 C73 121.9(10) . . ?
N18 C75 H75A 108.7 . . ?
N18 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 N18 114.2(11) . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N16 C77 H77A 110.2 . . ?
N16 C77 H77B 110.2 . . ?
N16 C77 C78 107.5(6) . . ?
H77A C77 H77B 108.5 . . ?
C78 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
N19 C78 N20 113.1(7) . . ?
N19 C78 C77 123.5(6) . . ?
N20 C78 C77 123.3(7) . . ?
N19 C79 C80 132.1(7) . . ?
N19 C79 C84 109.0(6) . . ?
C80 C79 C84 118.9(7) . . ?
C79 C80 H80 121.0 . . ?
C81 C80 C79 118.1(7) . . ?
C81 C80 H80 121.0 . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.8(8) . . ?
C82 C81 H81 119.1 . . ?
C81 C82 H82 119.1 . . ?
C83 C82 C81 121.8(8) . . ?
C83 C82 H82 119.1 . . ?
C82 C83 H83 121.8 . . ?
C82 C83 C84 116.3(8) . . ?
C84 C83 H83 121.8 . . ?
N20 C84 C79 105.7(6) . . ?
N20 C84 C83 131.2(7) . . ?
C83 C84 C79 123.1(7) . . ?
N20 C85 H85A 109.5 . . ?
N20 C85 H85B 109.5 . . ?
N20 C85 C86 110.6(8) . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F1 B1 F2 105.7(9) . . ?
F1 B1 F4 110.1(10) . . ?
F3 B1 F1 111.5(9) . . ?
F3 B1 F2 106.8(10) . . ?
F3 B1 F4 112.0(9) . . ?
F4 B1 F2 110.5(9) . . ?
F5 B2 F8A 97.3(10) . . ?
F6 B2 F5 108.0(8) . . ?
F6 B2 F8A 106.5(9) . . ?
F7 B2 F5 107.0(8) . . ?
F7 B2 F6 107.5(8) . . ?
F7 B2 F8A 128.9(11) . . ?
F8B B2 F5 119.8(10) . . ?
F8B B2 F6 114.0(10) . . ?
F8B B2 F7 99.4(10) . . ?
B3B F10B F11 54.9(9) . . ?
B3B F11 F10B 50.8(7) . . ?
F9 B3A F10A 100.6(16) . . ?
F9 B3A F11 97.6(11) . . ?
F9 B3A F12A 97.6(13) . . ?
F10A B3A F11 102.5(15) . . ?
F10A B3A F12A 101.9(16) . . ?
F12A B3A F11 148(2) . . ?
F9 B3B F11 98.9(13) . . ?
F10B B3B F9 110.7(15) . . ?
F10B B3B F11 74.3(12) . . ?
F10B B3B F12B 135.6(17) . . ?
F12B B3B F9 113.3(15) . . ?
F12B B3B F11 92.6(15) . . ?
F13 B4A F14A 104.9(15) . . ?
F13 B4A F15A 119.6(18) . . ?
F13 B4A F16A 102.2(15) . . ?
F14A B4A F16A 113(2) . . ?
F15A B4A F14A 119.3(18) . . ?
F15A B4A F16A 96.3(16) . . ?
F13 B4B F14B 112.3(15) . . ?
F15B B4B F13 102.5(15) . . ?
F15B B4B F14B 96.9(16) . . ?
F16B B4B F13 114.2(15) . . ?
F16B B4B F14B 115.8(17) . . ?
F16B B4B F15B 113.1(18) . . ?
C87 N21 C88 122.2(8) . . ?
C87 N21 C89A 118.3(11) . . ?
C87 N21 C89B 120.6(12) . . ?
C88 N21 C89A 117.0(10) . . ?
C88 N21 C89B 112.7(12) . . ?
O5 C87 N21 125.4(10) . . ?
O5 C87 H87 117.3 . . ?
N21 C87 H87 117.3 . . ?
N21 C88 H88A 109.5 . . ?
N21 C88 H88B 109.5 . . ?
N21 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N21 C89A H89A 109.5 . . ?
N21 C89A H89B 109.5 . . ?
N21 C89A H89C 109.5 . . ?
H89A C89A H89B 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
N21 C89B H89D 109.5 . . ?
N21 C89B H89E 109.5 . . ?
N21 C89B H89F 109.5 . . ?
H89D C89B H89E 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C90 N22 C91 121.6(9) . . ?
C90 N22 C92 120.8(9) . . ?
C91 N22 C92 117.4(8) . . ?
O6 C90 N22 123.9(10) . . ?
O6 C90 H90 118.0 . . ?
N22 C90 H90 118.0 . . ?
N22 C91 H91A 109.5 . . ?
N22 C91 H91B 109.5 . . ?
N22 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N22 C92 H92A 109.5 . . ?
N22 C92 H92B 109.5 . . ?
N22 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 N23 C94 119.0(10) . . ?
C93 N23 C95 122.1(10) . . ?
C95 N23 C94 118.8(9) . . ?
O7 C93 N23 126.2(11) . . ?
O7 C93 H93 116.9 . . ?
N23 C93 H93 116.9 . . ?
N23 C94 H94A 109.5 . . ?
N23 C94 H94B 109.5 . . ?
N23 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N23 C95 H95A 109.5 . . ?
N23 C95 H95B 109.5 . . ?
N23 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 N24 C97 120.8(8) . . ?
C96 N24 C98 122.0(8) . . ?
C98 N24 C97 117.2(7) . . ?
O8 C96 N24 126.0(10) . . ?
O8 C96 H96 117.0 . . ?
N24 C96 H96 117.0 . . ?
N24 C97 H97A 109.5 . . ?
N24 C97 H97B 109.5 . . ?
N24 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N24 C98 H98A 109.5 . . ?
N24 C98 H98B 109.5 . . ?
N24 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C1B N25 C1A 97(3) . . ?
C99A N25 C100 101(2) . . ?
C99A N25 C101 116.9(17) . . ?
C99B N25 C1A 152(3) . . ?
C99B N25 C1B 108(2) . . ?
C101 N25 C100 141(2) . . ?
N25 C1A H1AA 109.5 . . ?
N25 C1A H1AB 109.5 . . ?
N25 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N25 C1B H1BA 109.5 . . ?
N25 C1B H1BB 109.5 . . ?
N25 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O9A C99A N25 123(2) . . ?
O9A C99A H99A 118.4 . . ?
N25 C99A H99A 118.4 . . ?
O9B C99B N25 125(3) . . ?
O9B C99B H99B 117.5 . . ?
N25 C99B H99B 117.5 . . ?
N25 C100 H10A 109.5 . . ?
N25 C100 H10B 109.5 . . ?
N25 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N25 C101 H10D 109.5 . . ?
N25 C101 H10E 109.5 . . ?
N25 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C1C N26 C103 133(2) . . ?
C1C N26 C104 110(2) . . ?
C102 N26 C103 116.6(18) . . ?
C102 N26 C104 126.1(18) . . ?
C103 N26 C104 116.1(12) . . ?
O10B C1C H1C 120.9 . . ?
N26 C1C O10B 118(4) . . ?
N26 C1C H1C 120.9 . . ?
O10A C102 H102 122.9 . . ?
N26 C102 O10A 114(3) . . ?
N26 C102 H102 122.9 . . ?
N26 C103 H10G 109.5 . . ?
N26 C103 H10H 109.5 . . ?
N26 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N26 C104 H10J 109.5 . . ?
N26 C104 H10K 109.5 . . ?
N26 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 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 2.038(5) . ?
Fe1 O4 1.984(5) . ?
Fe1 N6 2.279(6) . ?
Fe1 N7 2.111(6) . ?
Fe1 N9 2.191(6) . ?
Fe2 O1 2.032(5) . ?
Fe2 O3 1.987(5) . ?
Fe2 N1 2.297(6) . ?
Fe2 N2 2.100(6) . ?
Fe2 N4 2.191(6) . ?
Fe3 O2 2.001(5) . ?
Fe3 O3 1.994(6) . ?
Fe3 N11 2.345(6) . ?
Fe3 N12 2.111(6) . ?
Fe3 N14 2.157(6) . ?
Fe4 O2 2.012(5) . ?
Fe4 O4 1.988(5) . ?
Fe4 N16 2.311(6) . ?
Fe4 N17 2.121(6) . ?
Fe4 N19 2.176(6) . ?
O1 C1 1.426(8) . ?
O2 C44 1.437(8) . ?
O3 H3 0.82(3) . ?
O4 H4 0.83(3) . ?
N1 C2 1.480(10) . ?
N1 C3 1.473(10) . ?
N1 C13 1.464(10) . ?
N2 C4 1.340(10) . ?
N2 C5 1.394(9) . ?
N3 C4 1.343(10) . ?
N3 C10 1.401(10) . ?
N3 C11 1.454(10) . ?
N4 C14 1.329(9) . ?
N4 C15 1.393(9) . ?
N5 C14 1.359(9) . ?
N5 C20 1.394(11) . ?
N5 C21 1.463(10) . ?
N6 C23 1.480(10) . ?
N6 C24 1.485(10) . ?
N6 C34 1.473(10) . ?
N7 C25 1.317(10) . ?
N7 C26 1.405(10) . ?
N8 C25 1.348(11) . ?
N8 C31 1.380(13) . ?
N8 C32A 1.521(17) . ?
N8 C32B 1.567(19) . ?
N9 C35 1.315(9) . ?
N9 C36 1.396(9) . ?
N10 C35 1.355(9) . ?
N10 C41 1.412(10) . ?
N10 C42 1.466(11) . ?
N11 C45 1.486(9) . ?
N11 C46 1.459(10) . ?
N11 C56 1.475(9) . ?
N12 C47 1.312(11) . ?
N12 C48 1.420(10) . ?
N13 C47 1.359(11) . ?
N13 C53 1.400(12) . ?
N13 C54 1.474(12) . ?
N14 C57 1.320(10) . ?
N14 C58 1.393(9) . ?
N15 C57 1.344(10) . ?
N15 C63 1.403(10) . ?
N15 C64 1.475(10) . ?
N16 C66 1.485(9) . ?
N16 C67 1.475(10) . ?
N16 C77 1.479(9) . ?
N17 C68 1.315(11) . ?
N17 C69 1.384(10) . ?
N18 C68 1.361(10) . ?
N18 C74 1.379(13) . ?
N18 C75 1.443(13) . ?
N19 C78 1.312(10) . ?
N19 C79 1.382(9) . ?
N20 C78 1.365(9) . ?
N20 C84 1.383(10) . ?
N20 C85 1.457(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.507(10) . ?
C1 C23 1.529(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(11) . ?
C5 C6 1.404(10) . ?
C5 C10 1.383(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.517(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(11) . ?
C15 C16 1.397(11) . ?
C15 C20 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.475(12) . ?
C26 C27 1.390(12) . ?
C26 C31 1.420(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.408(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.544(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.51(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.483(11) . ?
C36 C37 1.401(11) . ?
C36 C41 1.382(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.410(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.486(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.518(11) . ?
C44 C66 1.534(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.483(12) . ?
C48 C49 1.377(12) . ?
C48 C53 1.390(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.421(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.357(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55A 1.460(19) . ?
C54 C55B 1.53(2) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.491(11) . ?
C58 C59 1.399(10) . ?
C58 C63 1.395(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.399(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.494(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.494(12) . ?
C69 C70 1.391(13) . ?
C69 C74 1.404(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.402(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.344(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.404(17) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.369(18) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.503(11) . ?
C79 C80 1.396(11) . ?
C79 C84 1.409(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.378(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.386(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.525(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
F1 B1 1.379(13) . ?
F2 B1 1.430(12) . ?
F3 B1 1.331(13) . ?
F4 B1 1.385(13) . ?
F5 B2 1.378(10) . ?
F6 B2 1.369(11) . ?
F7 B2 1.357(10) . ?
F8A B2 1.416(14) . ?
F8B B2 1.342(13) . ?
F9 B3A 1.433(16) . ?
F9 B3B 1.421(16) . ?
F10A B3A 1.469(16) . ?
F10B F11 1.72(2) . ?
F10B B3B 1.388(15) . ?
F11 B3A 1.482(15) . ?
F11 B3B 1.465(17) . ?
F12A B3A 1.476(15) . ?
F12B B3B 1.401(15) . ?
F13 B4A 1.348(17) . ?
F13 B4B 1.410(17) . ?
F14A B4A 1.394(18) . ?
F14B B4B 1.424(18) . ?
F15A B4A 1.348(18) . ?
F15B B4B 1.406(18) . ?
F16A B4A 1.434(19) . ?
F16B B4B 1.379(17) . ?
O5 C87 1.241(11) . ?
N21 C87 1.315(12) . ?
N21 C88 1.439(12) . ?
N21 C89A 1.469(16) . ?
N21 C89B 1.492(18) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
O6 C90 1.249(14) . ?
N22 C90 1.335(13) . ?
N22 C91 1.440(13) . ?
N22 C92 1.447(11) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O7 C93 1.294(14) . ?
N23 C93 1.311(13) . ?
N23 C94 1.480(14) . ?
N23 C95 1.438(15) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O8 C96 1.214(12) . ?
N24 C96 1.323(12) . ?
N24 C97 1.472(11) . ?
N24 C98 1.451(11) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
O9A C99A 1.27(2) . ?
O9B C99B 1.28(3) . ?
N25 C1A 1.39(2) . ?
N25 C1B 1.39(2) . ?
N25 C99A 1.38(2) . ?
N25 C99B 1.34(2) . ?
N25 C100 1.394(19) . ?
N25 C101 1.377(18) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C99A H99A 0.9500 . ?
C99B H99B 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
O10A C102 1.38(4) . ?
O10B C1C 1.43(5) . ?
N26 C1C 1.27(6) . ?
N26 C102 1.37(4) . ?
N26 C103 1.433(19) . ?
N26 C104 1.482(17) . ?
C1C H1C 0.9500 . ?
C102 H102 0.9500 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -150.8(5) . . . . ?
Fe1 O1 C1 C23 -33.0(7) . . . . ?
Fe1 N6 C23 C1 -37.6(7) . . . . ?
Fe1 N6 C24 C25 -29.7(8) . . . . ?
Fe1 N6 C34 C35 -41.2(6) . . . . ?
Fe1 N7 C25 N8 -169.5(7) . . . . ?
Fe1 N7 C25 C24 8.6(11) . . . . ?
Fe1 N7 C26 C27 -16.6(15) . . . . ?
Fe1 N7 C26 C31 166.5(7) . . . . ?
Fe1 N9 C35 N10 -168.7(5) . . . . ?
Fe1 N9 C35 C34 14.2(8) . . . . ?
Fe1 N9 C36 C37 -17.2(13) . . . . ?
Fe1 N9 C36 C41 165.3(6) . . . . ?
Fe2 O1 C1 C2 30.2(7) . . . . ?
Fe2 O1 C1 C23 148.1(5) . . . . ?
Fe2 N1 C2 C1 36.5(7) . . . . ?
Fe2 N1 C3 C4 31.4(7) . . . . ?
Fe2 N1 C13 C14 41.7(6) . . . . ?
Fe2 N2 C4 N3 176.1(5) . . . . ?
Fe2 N2 C4 C3 -3.3(10) . . . . ?
Fe2 N2 C5 C6 6.6(14) . . . . ?
Fe2 N2 C5 C10 -176.0(6) . . . . ?
Fe2 N4 C14 N5 166.6(5) . . . . ?
Fe2 N4 C14 C13 -14.4(9) . . . . ?
Fe2 N4 C15 C16 19.0(13) . . . . ?
Fe2 N4 C15 C20 -161.2(6) . . . . ?
Fe3 O2 C44 C45 31.7(7) . . . . ?
Fe3 O2 C44 C66 151.0(4) . . . . ?
Fe3 N11 C45 C44 40.9(6) . . . . ?
Fe3 N11 C46 C47 36.5(7) . . . . ?
Fe3 N11 C56 C57 27.5(7) . . . . ?
Fe3 N12 C47 N13 179.3(5) . . . . ?
Fe3 N12 C47 C46 -3.4(10) . . . . ?
Fe3 N12 C48 C49 4.1(13) . . . . ?
Fe3 N12 C48 C53 -177.7(6) . . . . ?
Fe3 N14 C57 N15 177.3(5) . . . . ?
Fe3 N14 C57 C56 1.9(10) . . . . ?
Fe3 N14 C58 C59 5.4(13) . . . . ?
Fe3 N14 C58 C63 -175.8(5) . . . . ?
Fe4 O2 C44 C45 -155.4(4) . . . . ?
Fe4 O2 C44 C66 -36.0(7) . . . . ?
Fe4 N16 C66 C44 -40.9(6) . . . . ?
Fe4 N16 C67 C68 -32.8(7) . . . . ?
Fe4 N16 C77 C78 -23.5(7) . . . . ?
Fe4 N17 C68 N18 -168.9(5) . . . . ?
Fe4 N17 C68 C67 12.3(9) . . . . ?
Fe4 N17 C69 C70 -15.6(14) . . . . ?
Fe4 N17 C69 C74 164.4(6) . . . . ?
Fe4 N19 C78 N20 -177.7(5) . . . . ?
Fe4 N19 C78 C77 -1.0(10) . . . . ?
Fe4 N19 C79 C80 -3.5(13) . . . . ?
Fe4 N19 C79 C84 175.6(5) . . . . ?
O1 C1 C2 N1 -46.0(9) . . . . ?
O1 C1 C23 N6 48.1(8) . . . . ?
O2 C44 C45 N11 -49.8(8) . . . . ?
O2 C44 C66 N16 52.9(7) . . . . ?
N1 C3 C4 N2 -20.6(11) . . . . ?
N1 C3 C4 N3 160.0(8) . . . . ?
N1 C13 C14 N4 -19.8(9) . . . . ?
N1 C13 C14 N5 159.1(7) . . . . ?
N2 C5 C6 C7 177.6(8) . . . . ?
N2 C5 C10 N3 0.2(9) . . . . ?
N2 C5 C10 C9 -179.5(8) . . . . ?
N4 C15 C16 C17 180.0(7) . . . . ?
N4 C15 C20 N5 0.1(8) . . . . ?
N4 C15 C20 C19 -179.8(7) . . . . ?
N6 C24 C25 N7 15.9(11) . . . . ?
N6 C24 C25 N8 -166.2(8) . . . . ?
N6 C34 C35 N9 19.5(9) . . . . ?
N6 C34 C35 N10 -157.2(7) . . . . ?
N7 C26 C27 C28 -176.8(9) . . . . ?
N7 C26 C31 N8 1.7(11) . . . . ?
N7 C26 C31 C30 179.7(10) . . . . ?
N9 C36 C37 C38 -178.7(7) . . . . ?
N9 C36 C41 N10 -1.0(8) . . . . ?
N9 C36 C41 C40 179.9(7) . . . . ?
N11 C46 C47 N12 -25.1(10) . . . . ?
N11 C46 C47 N13 151.8(8) . . . . ?
N11 C56 C57 N14 -21.0(10) . . . . ?
N11 C56 C57 N15 164.0(7) . . . . ?
N12 C48 C49 C50 179.1(8) . . . . ?
N12 C48 C53 N13 -0.9(9) . . . . ?
N12 C48 C53 C52 -178.5(9) . . . . ?
N14 C58 C59 C60 -179.2(8) . . . . ?
N14 C58 C63 N15 -0.3(8) . . . . ?
N14 C58 C63 C62 179.9(7) . . . . ?
N16 C67 C68 N17 16.2(10) . . . . ?
N16 C67 C68 N18 -162.3(7) . . . . ?
N16 C77 C78 N19 17.2(10) . . . . ?
N16 C77 C78 N20 -166.5(7) . . . . ?
N17 C69 C70 C71 -179.7(8) . . . . ?
N17 C69 C74 N18 2.4(9) . . . . ?
N17 C69 C74 C73 -179.7(8) . . . . ?
N19 C79 C80 C81 178.2(8) . . . . ?
N19 C79 C84 N20 1.6(8) . . . . ?
N19 C79 C84 C83 -178.7(7) . . . . ?
C2 N1 C3 C4 -82.9(8) . . . . ?
C2 N1 C13 C14 156.6(6) . . . . ?
C2 C1 C23 N6 169.6(6) . . . . ?
C3 N1 C2 C1 154.0(6) . . . . ?
C3 N1 C13 C14 -77.8(7) . . . . ?
C4 N2 C5 C6 -176.7(8) . . . . ?
C4 N2 C5 C10 0.8(9) . . . . ?
C4 N3 C10 C5 -1.1(9) . . . . ?
C4 N3 C10 C9 178.6(10) . . . . ?
C4 N3 C11 C12 83.4(11) . . . . ?
C5 N2 C4 N3 -1.5(9) . . . . ?
C5 N2 C4 C3 179.1(7) . . . . ?
C5 C6 C7 C8 -0.4(13) . . . . ?
C6 C5 C10 N3 178.0(7) . . . . ?
C6 C5 C10 C9 -1.7(13) . . . . ?
C6 C7 C8 C9 1.7(15) . . . . ?
C7 C8 C9 C10 -2.8(15) . . . . ?
C8 C9 C10 N3 -176.7(9) . . . . ?
C8 C9 C10 C5 2.9(15) . . . . ?
C10 N3 C4 N2 1.7(10) . . . . ?
C10 N3 C4 C3 -178.9(8) . . . . ?
C10 N3 C11 C12 -97.1(10) . . . . ?
C10 C5 C6 C7 0.4(12) . . . . ?
C11 N3 C4 N2 -178.7(8) . . . . ?
C11 N3 C4 C3 0.7(14) . . . . ?
C11 N3 C10 C5 179.3(8) . . . . ?
C11 N3 C10 C9 -1.1(15) . . . . ?
C13 N1 C2 C1 -81.0(8) . . . . ?
C13 N1 C3 C4 150.5(7) . . . . ?
C14 N4 C15 C16 -179.7(7) . . . . ?
C14 N4 C15 C20 0.2(8) . . . . ?
C14 N5 C20 C15 -0.3(8) . . . . ?
C14 N5 C20 C19 179.6(8) . . . . ?
C14 N5 C21 C22 -97.2(10) . . . . ?
C15 N4 C14 N5 -0.4(8) . . . . ?
C15 N4 C14 C13 178.6(6) . . . . ?
C15 C16 C17 C18 -0.4(12) . . . . ?
C16 C15 C20 N5 180.0(6) . . . . ?
C16 C15 C20 C19 0.0(11) . . . . ?
C16 C17 C18 C19 0.4(13) . . . . ?
C17 C18 C19 C20 -0.3(13) . . . . ?
C18 C19 C20 N5 -179.9(8) . . . . ?
C18 C19 C20 C15 0.0(12) . . . . ?
C20 N5 C14 N4 0.5(9) . . . . ?
C20 N5 C14 C13 -178.5(7) . . . . ?
C20 N5 C21 C22 86.0(10) . . . . ?
C20 C15 C16 C17 0.1(11) . . . . ?
C21 N5 C14 N4 -176.9(7) . . . . ?
C21 N5 C14 C13 4.2(12) . . . . ?
C21 N5 C20 C15 177.0(7) . . . . ?
C21 N5 C20 C19 -3.1(13) . . . . ?
C23 N6 C24 C25 86.4(8) . . . . ?
C23 N6 C34 C35 -156.7(6) . . . . ?
C23 C1 C2 N1 -167.0(6) . . . . ?
C24 N6 C23 C1 -156.0(6) . . . . ?
C24 N6 C34 C35 77.2(7) . . . . ?
C25 N7 C26 C27 174.3(9) . . . . ?
C25 N7 C26 C31 -2.6(10) . . . . ?
C25 N8 C31 C26 -0.2(12) . . . . ?
C25 N8 C31 C30 -177.8(13) . . . . ?
C25 N8 C32A C33A 92.7(17) . . . . ?
C25 N8 C32B C33B 135.8(16) . . . . ?
C26 N7 C25 N8 2.6(10) . . . . ?
C26 N7 C25 C24 -179.3(8) . . . . ?
C26 C27 C28 C29 -1.4(15) . . . . ?
C27 C26 C31 N8 -175.5(9) . . . . ?
C27 C26 C31 C30 2.5(16) . . . . ?
C27 C28 C29 C30 1.0(19) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 N8 174.5(13) . . . . ?
C29 C30 C31 C26 -2.8(19) . . . . ?
C31 N8 C25 N7 -1.5(12) . . . . ?
C31 N8 C25 C24 -179.6(9) . . . . ?
C31 N8 C32A C33A -107.5(14) . . . . ?
C31 N8 C32B C33B -48(3) . . . . ?
C31 C26 C27 C28 -0.3(13) . . . . ?
C32A N8 C25 N7 159.7(13) . . . . ?
C32A N8 C25 C24 -18.4(19) . . . . ?
C32A N8 C31 C26 -165.0(11) . . . . ?
C32A N8 C31 C30 17(2) . . . . ?
C32A N8 C32B C33B -81(4) . . . . ?
C32B N8 C25 N7 175.5(14) . . . . ?
C32B N8 C25 C24 -2.6(18) . . . . ?
C32B N8 C31 C26 -176.6(17) . . . . ?
C32B N8 C31 C30 6(3) . . . . ?
C32B N8 C32A C33A 46(3) . . . . ?
C34 N6 C23 C1 79.5(7) . . . . ?
C34 N6 C24 C25 -147.3(7) . . . . ?
C35 N9 C36 C37 177.5(8) . . . . ?
C35 N9 C36 C41 -0.1(8) . . . . ?
C35 N10 C41 C36 1.6(8) . . . . ?
C35 N10 C41 C40 -179.3(8) . . . . ?
C35 N10 C42 C43 85.7(11) . . . . ?
C36 N9 C35 N10 1.2(8) . . . . ?
C36 N9 C35 C34 -175.9(6) . . . . ?
C36 C37 C38 C39 0.1(12) . . . . ?
C37 C36 C41 N10 -178.8(7) . . . . ?
C37 C36 C41 C40 2.0(12) . . . . ?
C37 C38 C39 C40 0.7(13) . . . . ?
C38 C39 C40 C41 -0.2(13) . . . . ?
C39 C40 C41 N10 179.8(8) . . . . ?
C39 C40 C41 C36 -1.2(13) . . . . ?
C41 N10 C35 N9 -1.8(9) . . . . ?
C41 N10 C35 C34 175.1(7) . . . . ?
C41 N10 C42 C43 -88.7(11) . . . . ?
C41 C36 C37 C38 -1.4(11) . . . . ?
C42 N10 C35 N9 -177.1(8) . . . . ?
C42 N10 C35 C34 -0.2(13) . . . . ?
C42 N10 C41 C36 176.9(8) . . . . ?
C42 N10 C41 C40 -4.0(14) . . . . ?
C45 N11 C46 C47 -75.2(8) . . . . ?
C45 N11 C56 C57 141.9(6) . . . . ?
C45 C44 C66 N16 173.7(6) . . . . ?
C46 N11 C45 C44 154.9(6) . . . . ?
C46 N11 C56 C57 -91.7(8) . . . . ?
C47 N12 C48 C49 -178.4(8) . . . . ?
C47 N12 C48 C53 -0.2(9) . . . . ?
C47 N13 C53 C48 1.6(9) . . . . ?
C47 N13 C53 C52 179.0(10) . . . . ?
C47 N13 C54 C55A 109.2(15) . . . . ?
C47 N13 C54 C55B 80.5(16) . . . . ?
C48 N12 C47 N13 1.2(9) . . . . ?
C48 N12 C47 C46 178.5(7) . . . . ?
C48 C49 C50 C51 0.6(12) . . . . ?
C49 C48 C53 N13 177.5(7) . . . . ?
C49 C48 C53 C52 -0.1(14) . . . . ?
C49 C50 C51 C52 -3.5(16) . . . . ?
C50 C51 C52 C53 4.3(16) . . . . ?
C51 C52 C53 N13 -179.6(9) . . . . ?
C51 C52 C53 C48 -2.6(15) . . . . ?
C53 N13 C47 N12 -1.8(9) . . . . ?
C53 N13 C47 C46 -178.9(8) . . . . ?
C53 N13 C54 C55A -74.5(17) . . . . ?
C53 N13 C54 C55B -103.2(15) . . . . ?
C53 C48 C49 C50 1.1(12) . . . . ?
C54 N13 C47 N12 175.1(9) . . . . ?
C54 N13 C47 C46 -2.0(14) . . . . ?
C54 N13 C53 C48 -175.4(8) . . . . ?
C54 N13 C53 C52 2.0(16) . . . . ?
C56 N11 C45 C44 -78.4(7) . . . . ?
C56 N11 C46 C47 158.4(6) . . . . ?
C57 N14 C58 C59 -179.1(8) . . . . ?
C57 N14 C58 C63 -0.3(8) . . . . ?
C57 N15 C63 C58 0.7(8) . . . . ?
C57 N15 C63 C62 -179.5(8) . . . . ?
C57 N15 C64 C65 85.8(11) . . . . ?
C58 N14 C57 N15 0.7(9) . . . . ?
C58 N14 C57 C56 -174.7(7) . . . . ?
C58 C59 C60 C61 -1.7(12) . . . . ?
C59 C58 C63 N15 178.7(7) . . . . ?
C59 C58 C63 C62 -1.2(11) . . . . ?
C59 C60 C61 C62 0.5(14) . . . . ?
C60 C61 C62 C63 0.5(13) . . . . ?
C61 C62 C63 N15 -180.0(8) . . . . ?
C61 C62 C63 C58 -0.1(11) . . . . ?
C63 N15 C57 N14 -0.9(9) . . . . ?
C63 N15 C57 C56 174.5(7) . . . . ?
C63 N15 C64 C65 -93.0(10) . . . . ?
C63 C58 C59 C60 2.1(11) . . . . ?
C64 N15 C57 N14 -179.9(8) . . . . ?
C64 N15 C57 C56 -4.5(13) . . . . ?
C64 N15 C63 C58 179.7(7) . . . . ?
C64 N15 C63 C62 -0.5(13) . . . . ?
C66 N16 C67 C68 79.3(8) . . . . ?
C66 N16 C77 C78 -138.6(6) . . . . ?
C66 C44 C45 N11 -170.4(6) . . . . ?
C67 N16 C66 C44 -155.6(6) . . . . ?
C67 N16 C77 C78 97.0(7) . . . . ?
C68 N17 C69 C70 177.6(8) . . . . ?
C68 N17 C69 C74 -2.3(9) . . . . ?
C68 N18 C74 C69 -1.6(9) . . . . ?
C68 N18 C74 C73 -179.2(9) . . . . ?
C68 N18 C75 C76 110.3(13) . . . . ?
C69 N17 C68 N18 1.3(9) . . . . ?
C69 N17 C68 C67 -177.4(7) . . . . ?
C69 C70 C71 C72 -1.1(13) . . . . ?
C70 C69 C74 N18 -177.5(7) . . . . ?
C70 C69 C74 C73 0.4(13) . . . . ?
C70 C71 C72 C73 1.4(15) . . . . ?
C71 C72 C73 C74 -0.7(14) . . . . ?
C72 C73 C74 N18 177.2(9) . . . . ?
C72 C73 C74 C69 -0.2(13) . . . . ?
C74 N18 C68 N17 0.2(10) . . . . ?
C74 N18 C68 C67 178.9(8) . . . . ?
C74 N18 C75 C76 -73.5(16) . . . . ?
C74 C69 C70 C71 0.2(12) . . . . ?
C75 N18 C68 N17 176.9(10) . . . . ?
C75 N18 C68 C67 -4.5(15) . . . . ?
C75 N18 C74 C69 -178.5(10) . . . . ?
C75 N18 C74 C73 3.9(16) . . . . ?
C77 N16 C66 C44 80.2(7) . . . . ?
C77 N16 C67 C68 -156.7(6) . . . . ?
C78 N19 C79 C80 -179.8(8) . . . . ?
C78 N19 C79 C84 -0.7(8) . . . . ?
C78 N20 C84 C79 -1.8(8) . . . . ?
C78 N20 C84 C83 178.5(8) . . . . ?
C78 N20 C85 C86 -92.8(10) . . . . ?
C79 N19 C78 N20 -0.5(8) . . . . ?
C79 N19 C78 C77 176.1(7) . . . . ?
C79 C80 C81 C82 0.6(13) . . . . ?
C80 C79 C84 N20 -179.1(7) . . . . ?
C80 C79 C84 C83 0.6(11) . . . . ?
C80 C81 C82 C83 -0.1(14) . . . . ?
C81 C82 C83 C84 -0.2(13) . . . . ?
C82 C83 C84 N20 179.6(8) . . . . ?
C82 C83 C84 C79 -0.1(12) . . . . ?
C84 N20 C78 N19 1.5(9) . . . . ?
C84 N20 C78 C77 -175.1(7) . . . . ?
C84 N20 C85 C86 78.3(10) . . . . ?
C84 C79 C80 C81 -0.8(11) . . . . ?
C85 N20 C78 N19 174.1(7) . . . . ?
C85 N20 C78 C77 -2.6(12) . . . . ?
C85 N20 C84 C79 -174.3(7) . . . . ?
C85 N20 C84 C83 6.0(14) . . . . ?
F10B F11 B3A F9 -129(2) . . . . ?
F10B F11 B3A F10A -26.0(14) . . . . ?
F10B F11 B3A F12A 113(3) . . . . ?
F10B F11 B3B F9 -109.1(15) . . . . ?
F10B F11 B3B F12B 136.8(17) . . . . ?
F11 F10B B3B F9 93.8(15) . . . . ?
F11 F10B B3B F12B -77(2) . . . . ?
B3A F9 B3B F10B 10(4) . . . . ?
B3A F9 B3B F11 86(4) . . . . ?
B3A F9 B3B F12B -177(5) . . . . ?
B3A F11 B3B F9 -85(4) . . . . ?
B3A F11 B3B F10B 24(4) . . . . ?
B3A F11 B3B F12B 160(5) . . . . ?
B3B F9 B3A F10A 176(5) . . . . ?
B3B F9 B3A F11 -80(4) . . . . ?
B3B F9 B3A F12A 72(4) . . . . ?
B3B F10B F11 B3A -7.5(16) . . . . ?
B3B F11 B3A F9 80(4) . . . . ?
B3B F11 B3A F10A -177(5) . . . . ?
B3B F11 B3A F12A -38(4) . . . . ?
B4A F13 B4B F14B 55(3) . . . . ?
B4A F13 B4B F15B -48(3) . . . . ?
B4A F13 B4B F16B -171(5) . . . . ?
B4B F13 B4A F14A -69(3) . . . . ?
B4B F13 B4A F15A 69(4) . . . . ?
B4B F13 B4A F16A 173(4) . . . . ?
C88 N21 C87 O5 -2.8(18) . . . . ?
C89A N21 C87 O5 158.8(14) . . . . ?
C89B N21 C87 O5 -157.2(16) . . . . ?
C91 N22 C90 O6 -177.0(10) . . . . ?
C92 N22 C90 O6 -2.0(15) . . . . ?
C94 N23 C93 O7 1.2(17) . . . . ?
C95 N23 C93 O7 177.3(11) . . . . ?
C97 N24 C96 O8 1.6(18) . . . . ?
C98 N24 C96 O8 -175.7(12) . . . . ?
C1A N25 C99A O9A -174(3) . . . . ?
C1A N25 C99B O9B -160(4) . . . . ?
C1B N25 C99A O9A 4(5) . . . . ?
C1B N25 C99B O9B -8(4) . . . . ?
C99A N25 C99B O9B 162(5) . . . . ?
C99B N25 C99A O9A -14(3) . . . . ?
C100 N25 C99A O9A 176(3) . . . . ?
C100 N25 C99B O9B 177(3) . . . . ?
C101 N25 C99A O9A -14(3) . . . . ?
C101 N25 C99B O9B -19(3) . . . . ?
C1C N26 C102 O10A -148(12) . . . . ?
C102 N26 C1C O10B 40(6) . . . . ?
C103 N26 C1C O10B -14(7) . . . . ?
C103 N26 C102 O10A -10(4) . . . . ?
C104 N26 C1C O10B 175(3) . . . . ?
C104 N26 C102 O10A 157(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66(2)
2 0.34(2)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.129 0.225 0.239 289.3 79.2 ?
2 -0.129 0.775 0.739 289.3 79.4 ?
3 0.371 0.725 0.739 289.3 79.2 ?
4 0.629 0.275 0.239 289.3 79.4 ?
