#------------------------------------------------------------------------------
#$Date: 2024-06-23 00:34:44 +0200 (Sun 23 de Jun de 2024) $
#$Revision: 292534 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248903.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_7248903
loop_
_publ_author_name
'Strelnikova, Iuliia V.'
'Shutilov, Ilya Denisovich'
'Ovsyannikov, Alexander'
'Islamov, Daut'
'Pyataev, Andrew Vasilevich'
'Gerasimova, Tatiana'
'Ayrat, Khamatgalimov'
'Khrizanforov, Mikhail'
'Gubaidullin, Aidar Timergalievich'
'Burilov, Vladimir'
'Solovieva, Svetlana'
'Antipin, Igor S.'
_publ_section_title
;
 Elucidating the role of the o-methoxy group at the lower rim appended
 salicylideneamine substituents of calix[4]arene ligand on the molecular
 and electronic structure of dinuclear Fe(III) based “diamond
 core” complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00347K
_journal_year                    2024
_chemical_formula_moiety         'C130 H158 Fe2 N4 O14, 5(C H2 Cl2)'
_chemical_formula_sum            'C135 H168 Cl10 Fe2 N4 O14'
_chemical_formula_weight         2536.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-02 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.900(5)
_cell_length_b                   12.187(2)
_cell_length_c                   52.643(11)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.012
_cell_measurement_theta_min      2.012
_cell_volume                     14534(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  synchro
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7454
_diffrn_reflns_av_R_equivalents  0.2064
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            109055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.567
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.436
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       prism
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1552
_refine_ls_number_reflns         30396
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.2338
_refine_ls_R_factor_gt           0.1214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3118
_refine_ls_wR_factor_ref         0.3953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12443
_reflns_number_total             30396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00347k2.cif
_cod_data_source_block           kmv474
_cod_database_code               7248903
_shelx_shelxl_version_number     2019/2
_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   0.952
_shelx_estimated_absorpt_t_min   0.865
_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, All O(H) groups
2. Restrained distances
 C125-C31 \\sim C31-C129
 with sigma of 0.001
 C63-C31 \\sim C31-C127
 with sigma of 0.001
 C143-C116 \\sim C116-C139
 with sigma of 0.001
 C123-C31 \\sim C31-C2
 with sigma of 0.001
 C131-C53 \\sim C53-C135
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C143) = Uanis(C139)
Uanis(C125) = Uanis(C127)
Uanis(C2) = Uanis(C63)
Uanis(C129) = Uanis(C123)
Uanis(C131) = Uanis(C135)
4. Rigid body (RIGU) restrains
 C69, C139, C35, C141, C71, C143, C9, C145
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C65, C131, C33, C133, C67, C135, C17, C137
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C123, C31, C125, C63, C127, C2, C129
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C25, C7, C57, C115
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, C61, Cl9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl7, C121, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C127)=Sof(H12N)=Sof(H12O)=Sof(H12P)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C129)=Sof(H12Q)=Sof(H12R)=Sof(H12S)=1-FVAR(1)
 Sof(C123)=Sof(H12H)=Sof(H12I)=Sof(H12J)=Sof(C125)=Sof(H12K)=Sof(H12L)=
 Sof(H12M)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C131)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C133)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C135)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C137)=Sof(H13M)=Sof(H13N)=Sof(H13O)=FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C139)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C141)=Sof(H14C)=Sof(H14D)=Sof(H14E)=1-FVAR(3)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C143)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C145)=Sof(H14F)=Sof(H14G)=Sof(H14H)=FVAR(3)
6.a Free rotating group:
 Cl1(Cl4,C59), Cl6(Cl8,C119), Cl10(Cl5,C15), Cl3(Cl7,C121), Cl2(Cl9,C61),
 C123(C31,C125,C63), C65(C131,C33,C133), C67(C135,C17,C137), C69(C139,C35,C141),
  C71(C143,C9,C145)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C30(H30A,H30B), C50(H50A,H50B), C58(H58A,H58B), C70(H70A,
 H70B), C80(H80A,H80B), C88(H88A,H88B), C92(H92A,H92B), C108(H10A,H10B),
 C120(H12A,H12B), C126(H12F,H12G), C130(H13A,H13B), C136(H13F,H13G), C140(H14A,
 H14B), C77(H77A,H77B), C41(H41A,H41B), C21(H21A,H21B), C85(H85A,H85B),
 C11(H11A,H11B), C13(H13H,H13I), C59(H59A,H59B), C119(H11I,H11J), C15(H15A,
 H15B), C121(H12T,H12U), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C10(H10), C24(H24), C42(H42), C48(H48), C54(H54), C60(H60),
 C68(H68), C74(H74), C76(H76), C78(H78), C96(H96), C104(H104), C110(H110),
 C118(H118), C128(H128), C142(H142), C146(H146), C39(H39), C5(H5), C81(H81),
 C83(H83), C91(H91), C23(H23), C47(H47), C3(H3A), C49(H49), C51(H51),
 C103(H103), C107(H107), C27(H27), C109(H109), C55(H55), C111(H111), C113(H113)
6.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C124(H12C,H12D,H12E), C132(H13C,H13D,H13E), C37(H37A,
 H37B,H37C), C19(H19A,H19B,H19C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C),
 C45(H45A,H45B,H45C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C101(H10C,H10D,H10E), C7(H7A,H7B,H7C), C57(H57A,H57B,H57C), C115(H11C,
 H11D,H11E), C29(H29A,H29B,H29C), C117(H11F,H11G,H11H), C123(H12H,H12I,H12J),
 C125(H12K,H12L,H12M), C63(H63A,H63B,H63C), C127(H12N,H12O,H12P), C2(H2A,H2B,
 H2C), C129(H12Q,H12R,H12S), C65(H65A,H65B,H65C), C33(H33A,H33B,H33C),
 C133(H13J,H13K,H13L), C67(H67A,H67B,H67C), C17(H17A,H17B,H17C), C137(H13M,H13N,
 H13O), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C141(H14C,H14D,H14E),
 C71(H71A,H71B,H71C), C9(H9A,H9B,H9C), C145(H14F,H14G,H14H)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O9(H9), O3(H3), O13(H13)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.66557(5) 0.67256(9) 0.48937(2) 0.0329(3) Uani 1 1 d . . . . .
Fe2 Fe 0.78258(5) 0.80810(10) 0.50765(2) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.6999(2) 0.8237(4) 0.48987(10) 0.0373(12) Uani 1 1 d . . . . .
O4 O 0.6564(2) 0.5178(5) 0.59568(9) 0.0351(12) Uani 1 1 d . . . . .
O6 O 0.8146(2) 0.7194(5) 0.61531(9) 0.0379(13) Uani 1 1 d . . . . .
O8 O 0.5871(2) 0.7161(5) 0.47436(10) 0.0413(13) Uani 1 1 d . . . . .
O10 O 0.7474(2) 0.6577(4) 0.50949(9) 0.0335(12) Uani 1 1 d . . . . .
O12 O 0.6542(2) 0.5136(5) 0.48682(10) 0.0407(13) Uani 1 1 d . . . . .
O14 O 0.8168(2) 0.7575(4) 0.47788(9) 0.0353(12) Uani 1 1 d . . . . .
O7 O 0.7586(3) 0.8711(5) 0.53848(10) 0.0392(13) Uani 1 1 d . . . . .
O2 O 0.7694(2) 0.4821(5) 0.61063(10) 0.0390(13) Uani 1 1 d . . . . .
H2 H 0.732902 0.481578 0.605389 0.059 Uiso 1 1 calc R U . . .
O9 O 0.6971(3) 0.7547(5) 0.60634(10) 0.0404(14) Uani 1 1 d . . . . .
H9 H 0.682276 0.692428 0.602962 0.061 Uiso 1 1 calc R U . . .
O5 O 0.8273(3) 0.9734(5) 0.40828(10) 0.0449(15) Uani 1 1 d . . . . .
O11 O 0.6753(3) 0.7684(6) 0.37995(10) 0.0523(17) Uani 1 1 d . . . . .
O3 O 0.7947(3) 0.7451(6) 0.39322(10) 0.0511(16) Uani 1 1 d . . . . .
H3 H 0.760296 0.762261 0.386598 0.077 Uiso 1 1 calc R U . . .
N1 N 0.8117(3) 0.9728(6) 0.49969(11) 0.0384(16) Uani 1 1 d . . . . .
O13 O 0.7094(3) 0.9988(6) 0.38770(13) 0.0595(18) Uani 1 1 d . . . . .
H13 H 0.742772 1.013288 0.395951 0.089 Uiso 1 1 calc R U . . .
N4 N 0.6346(3) 0.6841(6) 0.52591(11) 0.0380(15) Uani 1 1 d . . . . .
N2 N 0.8677(3) 0.7677(6) 0.53011(12) 0.0407(16) Uani 1 1 d . . . . .
N3 N 0.6908(3) 0.6583(6) 0.45113(12) 0.0415(17) Uani 1 1 d . . . . .
C1 C 0.8763(3) 0.6429(7) 0.68136(14) 0.0331(17) Uani 1 1 d . . . . .
H1 H 0.898279 0.584900 0.690263 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8269(3) 0.8159(7) 0.68161(13) 0.0345(17) Uani 1 1 d . . . . .
H4 H 0.814077 0.875932 0.690900 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6260(3) 0.4970(6) 0.61688(13) 0.0324(17) Uani 1 1 d . . . . .
C8 C 0.5884(3) 0.5767(6) 0.62410(13) 0.0324(17) Uani 1 1 d . . . . .
C10 C 0.6070(4) 0.3777(7) 0.65093(14) 0.0367(18) Uani 1 1 d . . . . .
H10 H 0.614915 0.311640 0.660398 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6377(3) 0.3995(6) 0.63001(14) 0.0329(17) Uani 1 1 d . . . . .
C14 C 0.8606(3) 0.6349(7) 0.65469(14) 0.0336(17) Uani 1 1 d . . . . .
C16 C 0.8113(3) 0.8141(7) 0.65514(14) 0.0357(17) Uani 1 1 d . . . . .
C18 C 0.6166(3) 0.7742(6) 0.62978(14) 0.0325(17) Uani 1 1 d . . . . .
C20 C 0.8643(4) 0.7053(7) 0.47468(15) 0.0384(18) Uani 1 1 d . . . . .
C22 C 0.8609(3) 0.7334(6) 0.69538(13) 0.0331(17) Uani 1 1 d . . . . .
C24 C 0.5574(3) 0.5521(7) 0.64437(13) 0.0326(17) Uani 1 1 d . . . . .
H24 H 0.530395 0.604382 0.649243 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5817(3) 0.6912(6) 0.61200(14) 0.0338(17) Uani 1 1 d . . . . .
H26A H 0.596461 0.690603 0.595227 0.041 Uiso 1 1 calc R U . . .
H26B H 0.539537 0.712281 0.609011 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5653(3) 0.4506(7) 0.65793(13) 0.0341(17) Uani 1 1 d . . . . .
C30 C 0.6834(3) 0.3178(6) 0.62331(14) 0.0345(17) Uani 1 1 d . . . . .
H30A H 0.686554 0.323954 0.604809 0.041 Uiso 1 1 calc R U . . .
H30B H 0.670203 0.242415 0.626555 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7441(3) 0.3377(6) 0.63904(14) 0.0337(17) Uani 1 1 d . . . . .
C34 C 0.8775(4) 0.7404(7) 0.72471(13) 0.0373(19) Uani 1 1 d . . . . .
C36 C 0.8302(3) 0.7232(7) 0.64233(13) 0.0344(17) Uani 1 1 d . . . . .
C38 C 0.8372(3) 0.4376(7) 0.64702(14) 0.0380(18) Uani 1 1 d . . . . .
C40 C 0.5282(4) 0.4288(7) 0.67913(14) 0.0401(19) Uani 1 1 d . . . . .
C42 C 0.5927(4) 0.8217(7) 0.65011(15) 0.0404(19) Uani 1 1 d . . . . .
H42 H 0.553115 0.804508 0.652040 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6908(3) 0.6743(8) 0.34181(15) 0.042(2) Uani 1 1 d . . . . .
C46 C 0.5409(4) 0.5158(7) 0.70018(15) 0.0415(19) Uani 1 1 d . . . . .
H46A H 0.583026 0.514855 0.707091 0.062 Uiso 1 1 calc R U . . .
H46B H 0.517702 0.499887 0.713977 0.062 Uiso 1 1 calc R U . . .
H46C H 0.530113 0.588343 0.692943 0.062 Uiso 1 1 calc R U . . .
C48 C 0.7630(4) 0.2735(6) 0.66059(15) 0.0361(18) Uani 1 1 d . . . . .
H48 H 0.737825 0.216832 0.665028 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6246(4) 0.4845(8) 0.57083(12) 0.0380(19) Uani 1 1 d . . . . .
H50A H 0.586493 0.523767 0.567088 0.046 Uiso 1 1 calc R U . . .
H50B H 0.616891 0.404538 0.570521 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6741(4) 0.7994(6) 0.62679(13) 0.0359(18) Uani 1 1 d . . . . .
C54 C 0.8015(4) 1.0593(7) 0.51233(15) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.817669 1.126104 0.507177 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8173(4) 0.2890(7) 0.67585(16) 0.0398(19) Uani 1 1 d . . . . .
C58 C 0.8759(4) 0.5317(7) 0.64073(15) 0.0376(18) Uani 1 1 d . . . . .
H58A H 0.869727 0.544934 0.621976 0.045 Uiso 1 1 calc R U . . .
H58B H 0.917973 0.512860 0.646074 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8543(4) 0.3707(7) 0.66828(15) 0.0391(19) Uani 1 1 d . . . . .
H60 H 0.892337 0.380707 0.677960 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7064(4) 0.8750(7) 0.64381(14) 0.0366(18) Uani 1 1 d . . . . .
C64 C 0.9017(4) 0.9299(7) 0.38182(13) 0.0379(19) Uani 1 1 d . . . . .
C66 C 0.7811(4) 0.4180(7) 0.63208(13) 0.0369(18) Uani 1 1 d . . . . .
C68 C 0.6801(4) 0.9171(7) 0.66359(16) 0.044(2) Uani 1 1 d . . . . .
H68 H 0.702375 0.966260 0.675238 0.052 Uiso 1 1 calc R U . . .
C70 C 0.6648(4) 0.5147(8) 0.55148(15) 0.046(2) Uani 1 1 d . . . . .
H70A H 0.648810 0.483182 0.534554 0.055 Uiso 1 1 calc R U . . .
H70B H 0.704351 0.482616 0.556902 0.055 Uiso 1 1 calc R U . . .
C72 C 0.9116(3) 0.6858(7) 0.49460(14) 0.0377(18) Uani 1 1 d . . . . .
C74 C 0.8781(4) 1.1281(8) 0.35606(16) 0.047(2) Uani 1 1 d . . . . .
H74 H 0.869467 1.194708 0.346911 0.056 Uiso 1 1 calc R U . . .
C76 C 0.9103(4) 0.7230(7) 0.52074(16) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.945710 0.712702 0.532378 0.052 Uiso 1 1 calc R U . . .
C78 C 0.8710(4) 0.6668(7) 0.44943(15) 0.0399(19) Uani 1 1 d . . . . .
H78 H 0.840099 0.678851 0.435582 0.048 Uiso 1 1 calc R U . . .
C80 C 0.8581(4) 0.7673(8) 0.60140(14) 0.042(2) Uani 1 1 d . . . . .
H80A H 0.898199 0.743335 0.609033 0.050 Uiso 1 1 calc R U . . .
H80B H 0.856400 0.848308 0.602324 0.050 Uiso 1 1 calc R U . . .
C82 C 0.7486(4) 0.9725(7) 0.54569(15) 0.0406(19) Uani 1 1 d . . . . .
C84 C 0.8395(4) 0.2165(7) 0.69910(17) 0.048(2) Uani 1 1 d . . . . .
C86 C 0.8449(4) 1.1008(7) 0.37548(15) 0.0406(19) Uani 1 1 d . . . . .
C88 C 0.7714(3) 0.9005(6) 0.64171(14) 0.0345(17) Uani 1 1 d . . . . .
H88A H 0.776653 0.903628 0.623389 0.041 Uiso 1 1 calc R U . . .
H88B H 0.782119 0.972997 0.649494 0.041 Uiso 1 1 calc R U . . .
C90 C 0.8238(4) 0.6996(8) 0.37496(15) 0.044(2) Uani 1 1 d . . . . .
C92 C 0.8452(4) 0.7302(8) 0.57385(14) 0.044(2) Uani 1 1 d . . . . .
H92A H 0.802406 0.737326 0.567669 0.052 Uiso 1 1 calc R U . . .
H92B H 0.856189 0.652042 0.572602 0.052 Uiso 1 1 calc R U . . .
C94 C 0.6645(4) 0.7608(8) 0.35318(14) 0.041(2) Uani 1 1 d . . . . .
C96 C 0.9329(4) 0.9637(8) 0.36235(15) 0.044(2) Uani 1 1 d . . . . .
H96 H 0.962445 0.916651 0.357518 0.053 Uiso 1 1 calc R U . . .
C98 C 0.9223(4) 1.0634(8) 0.34972(14) 0.046(2) Uani 1 1 d . . . . .
C100 C 0.6786(4) 0.4372(7) 0.47351(16) 0.044(2) Uani 1 1 d . . . . .
C102 C 0.6238(4) 0.8923(7) 0.66745(15) 0.0409(19) Uani 1 1 d . . . . .
C104 C 0.9210(4) 0.6133(8) 0.44500(16) 0.050(2) Uani 1 1 d . . . . .
H104 H 0.924270 0.589320 0.428100 0.060 Uiso 1 1 calc R U . . .
C106 C 0.8587(4) 1.0019(7) 0.38826(14) 0.041(2) Uani 1 1 d . . . . .
C108 C 0.6280(4) 0.7311(8) 0.39362(14) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.629522 0.650299 0.395635 0.053 Uiso 1 1 calc R U . . .
H10B H 0.589094 0.751284 0.383963 0.053 Uiso 1 1 calc R U . . .
C110 C 0.6800(4) 0.6677(8) 0.31445(15) 0.046(2) Uani 1 1 d . . . . .
H110 H 0.696596 0.609093 0.305965 0.055 Uiso 1 1 calc R U . . .
C112 C 0.5423(4) 0.7817(7) 0.51012(18) 0.046(2) Uani 1 1 d . . . . .
C114 C 0.6325(4) 0.8416(8) 0.33915(16) 0.045(2) Uani 1 1 d . . . . .
C116 C 0.6462(4) 0.7444(9) 0.30038(15) 0.053(3) Uani 1 1 d D . . . .
C118 C 0.5878(4) 0.7367(7) 0.52922(16) 0.046(2) Uani 1 1 d . . . . .
H118 H 0.582345 0.747748 0.546578 0.055 Uiso 1 1 calc R U . . .
C120 C 0.8156(4) 0.9823(7) 0.45264(14) 0.0390(19) Uani 1 1 d . . . . .
H12A H 0.797934 0.908336 0.449885 0.047 Uiso 1 1 calc R U . . .
H12B H 0.783240 1.036954 0.450474 0.047 Uiso 1 1 calc R U . . .
C122 C 0.5432(4) 0.7682(8) 0.48390(17) 0.045(2) Uani 1 1 d . . . . .
C124 C 0.6661(4) 0.9221(7) 0.48921(18) 0.046(2) Uani 1 1 d . . . . .
H12C H 0.632047 0.916649 0.475645 0.069 Uiso 1 1 calc R U . . .
H12D H 0.690703 0.984538 0.485703 0.069 Uiso 1 1 calc R U . . .
H12E H 0.652399 0.932697 0.505813 0.069 Uiso 1 1 calc R U . . .
C126 C 0.6706(4) 0.6410(8) 0.54886(15) 0.046(2) Uani 1 1 d . . . . .
H12F H 0.658734 0.676774 0.564186 0.055 Uiso 1 1 calc R U . . .
H12G H 0.712506 0.659617 0.548305 0.055 Uiso 1 1 calc R U . . .
C128 C 0.9671(4) 0.5933(8) 0.46477(17) 0.051(2) Uani 1 1 d . . . . .
H128 H 1.001634 0.555469 0.461652 0.062 Uiso 1 1 calc R U . . .
C130 C 0.8500(4) 0.9904(8) 0.47974(15) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.881922 0.934932 0.481775 0.056 Uiso 1 1 calc R U . . .
H13B H 0.868513 1.063797 0.482113 0.056 Uiso 1 1 calc R U . . .
C132 C 0.7810(4) 0.5617(7) 0.51261(16) 0.045(2) Uani 1 1 d . . . . .
H13C H 0.755740 0.500085 0.515989 0.068 Uiso 1 1 calc R U . . .
H13D H 0.812792 0.570452 0.527105 0.068 Uiso 1 1 calc R U . . .
H13E H 0.798109 0.547098 0.496931 0.068 Uiso 1 1 calc R U . . .
C134 C 0.6500(4) 1.0414(8) 0.34820(19) 0.052(2) Uani 1 1 d . . . . .
C136 C 0.6367(4) 0.7852(7) 0.41923(14) 0.043(2) Uani 1 1 d . . . . .
H13F H 0.604234 0.762883 0.428631 0.052 Uiso 1 1 calc R U . . .
H13G H 0.633953 0.865672 0.416692 0.052 Uiso 1 1 calc R U . . .
C138 C 0.7079(4) 0.4634(8) 0.45244(16) 0.048(2) Uani 1 1 d . . . . .
C140 C 0.8570(4) 1.0036(8) 0.43318(14) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.868062 1.082133 0.433358 0.056 Uiso 1 1 calc R U . . .
H14B H 0.893487 0.959614 0.437495 0.056 Uiso 1 1 calc R U . . .
C142 C 0.6223(4) 0.8285(9) 0.31248(16) 0.053(2) Uani 1 1 d . . . . .
H142 H 0.597746 0.880052 0.302442 0.064 Uiso 1 1 calc R U . . .
C144 C 0.7679(4) 1.0657(7) 0.53360(14) 0.044(2) Uani 1 1 d . . . . .
C146 C 0.7098(4) 0.5714(8) 0.44215(16) 0.049(2) Uani 1 1 d . . . . .
H146 H 0.727107 0.578659 0.426916 0.059 Uiso 1 1 calc R U . . .
C73 C 0.7963(4) 0.6243(8) 0.35771(18) 0.051(2) Uani 1 1 d . . . . .
C37 C 0.9077(5) 0.8514(7) 0.73155(16) 0.054(3) Uani 1 1 d . . . . .
H37A H 0.943168 0.857228 0.723263 0.081 Uiso 1 1 calc R U . . .
H37B H 0.918634 0.856687 0.750209 0.081 Uiso 1 1 calc R U . . .
H37C H 0.880371 0.910963 0.725523 0.081 Uiso 1 1 calc R U . . .
C75 C 0.8817(4) 0.7297(8) 0.37469(17) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.5426(4) 0.3156(7) 0.69177(16) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.532934 0.257711 0.678931 0.073 Uiso 1 1 calc R U . . .
H19B H 0.519298 0.305279 0.705784 0.073 Uiso 1 1 calc R U . . .
H19C H 0.584737 0.312160 0.698607 0.073 Uiso 1 1 calc R U . . .
C77 C 0.9113(4) 0.8173(7) 0.39287(15) 0.044(2) Uani 1 1 d . . . . .
H77A H 0.895192 0.813644 0.409312 0.053 Uiso 1 1 calc R U . . .
H77B H 0.954187 0.802280 0.396526 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7254(4) 1.2111(8) 0.33981(19) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.751206 1.269569 0.337095 0.060 Uiso 1 1 calc R U . . .
C79 C 0.7003(4) 1.0617(9) 0.36558(18) 0.054(2) Uani 1 1 d . . . . .
C5 C 0.7177(4) 0.9867(8) 0.56682(15) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.705020 0.924640 0.575475 0.055 Uiso 1 1 calc R U . . .
C81 C 0.6403(4) 1.1069(9) 0.32667(19) 0.055(2) Uani 1 1 d . . . . .
H81 H 0.606167 1.092255 0.314591 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7314(4) 0.5925(8) 0.35718(19) 0.051(2) Uani 1 1 d . . . . .
H41A H 0.724537 0.518656 0.349482 0.061 Uiso 1 1 calc R U . . .
H41B H 0.722194 0.589380 0.374965 0.061 Uiso 1 1 calc R U . . .
C83 C 0.9610(4) 0.6306(8) 0.48933(18) 0.053(2) Uani 1 1 d . . . . .
H83 H 0.992258 0.617423 0.502972 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6954(4) 0.7588(8) 0.43579(15) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.726241 0.748346 0.424624 0.060 Uiso 1 1 calc R U . . .
H21B H 0.707424 0.821135 0.447442 0.060 Uiso 1 1 calc R U . . .
C85 C 0.8800(4) 0.7998(8) 0.55710(13) 0.046(2) Uani 1 1 d . . . . .
H85A H 0.869636 0.878077 0.558789 0.056 Uiso 1 1 calc R U . . .
H85B H 0.922766 0.791526 0.563209 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6764(4) 1.1927(8) 0.32118(19) 0.055(2) Uani 1 1 d . . . . .
C87 C 0.8223(4) 0.7308(10) 0.73764(17) 0.063(3) Uani 1 1 d . . . . .
H87A H 0.792560 0.783334 0.729833 0.094 Uiso 1 1 calc R U . . .
H87B H 0.832385 0.746725 0.756002 0.094 Uiso 1 1 calc R U . . .
H87C H 0.806434 0.656163 0.735381 0.094 Uiso 1 1 calc R U . . .
C11 C 0.7935(4) 1.1717(8) 0.38062(18) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.785503 1.158227 0.398333 0.062 Uiso 1 1 calc R U . . .
H11B H 0.804268 1.249961 0.379317 0.062 Uiso 1 1 calc R U . . .
C89 C 0.7908(5) 0.1451(8) 0.70758(18) 0.054(2) Uani 1 1 d . . . . .
H89A H 0.807681 0.098357 0.721956 0.081 Uiso 1 1 calc R U . . .
H89B H 0.773333 0.098949 0.693206 0.081 Uiso 1 1 calc R U . . .
H89C H 0.760252 0.192248 0.713012 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4629(4) 0.4290(10) 0.66731(18) 0.057(3) Uani 1 1 d . . . . .
H45A H 0.451904 0.502122 0.660450 0.086 Uiso 1 1 calc R U . . .
H45B H 0.438545 0.410163 0.680525 0.086 Uiso 1 1 calc R U . . .
H45C H 0.456416 0.374963 0.653403 0.086 Uiso 1 1 calc R U . . .
C91 C 0.4958(4) 0.8085(9) 0.4663(2) 0.060(3) Uani 1 1 d . . . . .
H91 H 0.496212 0.801280 0.448317 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6744(5) 0.3292(8) 0.48105(18) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.654981 0.312395 0.495311 0.064 Uiso 1 1 calc R U . . .
C93 C 0.7388(4) 1.1488(8) 0.36217(18) 0.048(2) Uani 1 1 d . . . . .
C47 C 0.9123(4) 0.6853(9) 0.3556(2) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.952443 0.704627 0.355571 0.072 Uiso 1 1 calc R U . . .
C95 C 0.8639(5) 0.2898(8) 0.7223(2) 0.070(3) Uani 1 1 d . . . . .
H95A H 0.835076 0.347027 0.724570 0.104 Uiso 1 1 calc R U . . .
H95B H 0.900973 0.323980 0.719195 0.104 Uiso 1 1 calc R U . . .
H95C H 0.871220 0.244718 0.737881 0.104 Uiso 1 1 calc R U . . .
C3 C 0.7542(5) 1.1705(8) 0.54221(17) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.766318 1.233524 0.533738 0.070 Uiso 1 1 calc R U . . .
C97 C 0.7114(5) 1.3361(10) 0.2927(2) 0.072(3) Uani 1 1 d . . . . .
H97A H 0.715004 1.395906 0.305259 0.107 Uiso 1 1 calc R U . . .
H97B H 0.703161 1.366644 0.275312 0.107 Uiso 1 1 calc R U . . .
H97C H 0.748379 1.294429 0.294499 0.107 Uiso 1 1 calc R U . . .
C49 C 0.8273(4) 0.5835(8) 0.3386(2) 0.065(3) Uani 1 1 d . . . . .
H49 H 0.808187 0.533004 0.326376 0.078 Uiso 1 1 calc R U . . .
C99 C 0.9208(5) 0.6506(9) 0.73491(16) 0.065(3) Uani 1 1 d . . . . .
H99A H 0.904318 0.578878 0.729289 0.097 Uiso 1 1 calc R U . . .
H99B H 0.927713 0.653294 0.753712 0.097 Uiso 1 1 calc R U . . .
H99C H 0.958172 0.661687 0.728290 0.097 Uiso 1 1 calc R U . . .
C25 C 0.9608(5) 1.0967(12) 0.32892(19) 0.079(2) Uani 1 1 d . . . . .
C101 C 0.8894(5) 0.1422(8) 0.6920(2) 0.065(3) Uani 1 1 d . . . . .
H10C H 0.903335 0.093574 0.706419 0.098 Uiso 1 1 calc R U . . .
H10D H 0.922191 0.187878 0.688082 0.098 Uiso 1 1 calc R U . . .
H10E H 0.874318 0.097979 0.676875 0.098 Uiso 1 1 calc R U . . .
C51 C 0.4935(5) 0.8334(9) 0.5183(2) 0.069(3) Uani 1 1 d . . . . .
H51 H 0.491993 0.839436 0.536221 0.082 Uiso 1 1 calc R U . . .
C103 C 0.7062(5) 1.0904(9) 0.5747(2) 0.068(3) Uani 1 1 d . . . . .
H103 H 0.685511 1.099804 0.588991 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6113(4) 0.9450(8) 0.3513(2) 0.056(3) Uani 1 1 d . . . . .
H13H H 0.570447 0.961661 0.343270 0.068 Uiso 1 1 calc R U . . .
H13I H 0.610749 0.931689 0.369835 0.068 Uiso 1 1 calc R U . . .
C105 C 0.6612(5) 1.2605(9) 0.2973(2) 0.065(3) Uani 1 1 d . . . . .
C53 C 0.8851(4) 0.6144(10) 0.3370(2) 0.072(3) Uani 1 1 d D . . . .
C107 C 0.7306(6) 0.3742(10) 0.4392(2) 0.079(4) Uani 1 1 d . . . . .
H107 H 0.748304 0.389438 0.424331 0.094 Uiso 1 1 calc R U . . .
C27 C 0.7244(6) 1.1834(10) 0.5621(2) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.715664 1.254946 0.567681 0.086 Uiso 1 1 calc R U . . .
C109 C 0.6987(7) 0.2433(10) 0.4679(2) 0.089(4) Uani 1 1 d . . . . .
H109 H 0.695549 0.169143 0.473060 0.107 Uiso 1 1 calc R U . . .
C55 C 0.4480(5) 0.8593(11) 0.4754(3) 0.082(4) Uani 1 1 d . . . . .
H55 H 0.415004 0.883450 0.463676 0.099 Uiso 1 1 calc R U . . .
C111 C 0.4490(6) 0.8743(10) 0.5017(3) 0.084(4) Uani 1 1 d . . . . .
H111 H 0.418034 0.913665 0.507782 0.100 Uiso 1 1 calc R U . . .
C7 C 0.9634(5) 1.0009(12) 0.3100(2) 0.087(3) Uani 1 1 d . . . . .
H7A H 0.988310 1.021548 0.297139 0.131 Uiso 1 1 calc R U . . .
H7B H 0.923440 0.984331 0.301416 0.131 Uiso 1 1 calc R U . . .
H7C H 0.979991 0.936024 0.319398 0.131 Uiso 1 1 calc R U . . .
C113 C 0.7277(7) 0.2705(11) 0.4469(2) 0.096(5) Uani 1 1 d . . . . .
H113 H 0.745464 0.214184 0.438111 0.115 Uiso 1 1 calc R U . . .
C57 C 0.9355(5) 1.1939(12) 0.3134(2) 0.088(3) Uani 1 1 d . . . . .
H57A H 0.931622 1.255896 0.324892 0.132 Uiso 1 1 calc R U . . .
H57B H 0.896563 1.174817 0.304108 0.132 Uiso 1 1 calc R U . . .
H57C H 0.961823 1.214355 0.301069 0.132 Uiso 1 1 calc R U . . .
C115 C 1.0212(5) 1.1281(13) 0.3421(2) 0.088(3) Uani 1 1 d . . . . .
H11C H 1.045759 1.150306 0.329206 0.133 Uiso 1 1 calc R U . . .
H11D H 1.039414 1.065184 0.351788 0.133 Uiso 1 1 calc R U . . .
H11E H 1.017836 1.189339 0.353851 0.133 Uiso 1 1 calc R U . . .
C29 C 0.6497(8) 1.1888(13) 0.2731(3) 0.114(5) Uani 1 1 d . . . . .
H29A H 0.686405 1.152447 0.270373 0.170 Uiso 1 1 calc R U . . .
H29B H 0.635422 1.234884 0.258263 0.170 Uiso 1 1 calc R U . . .
H29C H 0.619868 1.133320 0.275343 0.170 Uiso 1 1 calc R U . . .
C117 C 0.6090(6) 1.3335(13) 0.2998(4) 0.136(8) Uani 1 1 d . . . . .
H11F H 0.574329 1.287988 0.301132 0.203 Uiso 1 1 calc R U . . .
H11G H 0.600928 1.380685 0.284587 0.203 Uiso 1 1 calc R U . . .
H11H H 0.617915 1.379151 0.315174 0.203 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8969(4) 1.0833(4) 0.60972(18) 0.213(3) Uani 1 1 d G . . A -1
Cl4 Cl 0.9166(4) 1.3138(4) 0.5973(2) 0.278(6) Uani 1 1 d G . . A -1
C59 C 0.8660(3) 1.2155(6) 0.6053(4) 0.172(10) Uani 1 1 d G . . A -1
H59A H 0.831686 1.212722 0.591550 0.207 Uiso 1 1 calc R U . A -1
H59B H 0.851574 1.238478 0.621358 0.207 Uiso 1 1 calc R U . A -1
Cl6 Cl 0.9002(3) 0.2820(5) 0.46333(12) 0.190(3) Uani 1 1 d G . . B -1
Cl8 Cl 0.8781(3) 0.3453(5) 0.51490(11) 0.174(2) Uani 1 1 d G . . B -1
C119 C 0.8669(6) 0.3771(8) 0.48190(12) 0.108(5) Uani 1 1 d G . . B -1
H11I H 0.823942 0.379411 0.475703 0.130 Uiso 1 1 calc R U . B -1
H11J H 0.883113 0.451043 0.479442 0.130 Uiso 1 1 calc R U . B -1
Cl10 Cl 0.71617(13) 0.4559(2) 0.72080(5) 0.0739(8) Uani 1 1 d G . . C -1
Cl5 Cl 0.69477(11) 0.64737(18) 0.68691(5) 0.0630(7) Uani 1 1 d G . . C -1
C15 C 0.7288(4) 0.5181(4) 0.69193(9) 0.054(2) Uani 1 1 d G . . C -1
H15A H 0.713695 0.469248 0.677413 0.065 Uiso 1 1 calc R U . C -1
H15B H 0.771824 0.526612 0.692122 0.065 Uiso 1 1 calc R U . C -1
Cl3 Cl 0.8064(2) 0.8497(4) 0.31769(10) 0.1471(18) Uani 1 1 d G . . D -1
Cl7 Cl 0.7855(3) 1.0251(5) 0.27924(11) 0.182(3) Uani 1 1 d G . . D -1
C121 C 0.7702(3) 0.9745(5) 0.30887(11) 0.060(3) Uani 1 1 d G . . D -1
H12T H 0.727110 0.963676 0.307863 0.073 Uiso 1 1 calc R U . D -1
H12U H 0.782503 1.029836 0.322369 0.073 Uiso 1 1 calc R U . D -1
Cl2 Cl 0.4618(2) 0.8444(3) 0.38806(8) 0.1169(13) Uani 1 1 d G . . E -1
Cl9 Cl 0.4370(3) 1.0325(3) 0.41960(9) 0.1438(18) Uani 1 1 d G . . E -1
C61 C 0.4689(11) 0.9870(5) 0.3930(3) 0.218(14) Uani 1 1 d G . . E -1
H61A H 0.511267 1.006545 0.395612 0.261 Uiso 1 1 calc R U . E -1
H61B H 0.449776 1.025508 0.377417 0.261 Uiso 1 1 calc R U . E -1
C123 C 0.5844(7) 1.0609(7) 0.6862(3) 0.088(6) Uani 0.574(9) 1 d DG . P F 1
H12H H 0.558560 1.071040 0.669867 0.133 Uiso 0.574(9) 1 calc R U P F 1
H12I H 0.621671 1.099951 0.685789 0.133 Uiso 0.574(9) 1 calc R U P F 1
H12J H 0.565076 1.089940 0.700233 0.133 Uiso 0.574(9) 1 calc R U P F 1
C31 C 0.5970(3) 0.9378(6) 0.69070(12) 0.049(2) Uani 1 1 d DG . . . .
C125 C 0.5395(5) 0.8782(12) 0.6941(3) 0.090(6) Uani 0.574(9) 1 d DG . P F 1
H12K H 0.525985 0.903498 0.709959 0.134 Uiso 0.574(9) 1 calc R U P F 1
H12L H 0.546612 0.798937 0.695165 0.134 Uiso 0.574(9) 1 calc R U P F 1
H12M H 0.509170 0.894218 0.679442 0.134 Uiso 0.574(9) 1 calc R U P F 1
C63 C 0.6425(5) 0.9226(12) 0.71500(19) 0.059(4) Uani 0.574(9) 1 d DG . P F 1
H63A H 0.679091 0.961130 0.712874 0.089 Uiso 0.574(9) 1 calc R U P F 1
H63B H 0.650827 0.844299 0.717761 0.089 Uiso 0.574(9) 1 calc R U P F 1
H63C H 0.626710 0.952798 0.729847 0.089 Uiso 0.574(9) 1 calc R U P F 1
C127 C 0.6364(10) 1.031(2) 0.7032(5) 0.090(6) Uani 0.426(9) 1 d D . P F 2
H12N H 0.641573 1.086563 0.690258 0.134 Uiso 0.426(9) 1 calc R U P F 2
H12O H 0.674938 1.001537 0.710562 0.134 Uiso 0.426(9) 1 calc R U P F 2
H12P H 0.617590 1.064972 0.716886 0.134 Uiso 0.426(9) 1 calc R U P F 2
C2 C 0.5379(6) 0.992(2) 0.6802(4) 0.059(4) Uani 0.426(9) 1 d D . P F 2
H2A H 0.522622 1.031566 0.694137 0.089 Uiso 0.426(9) 1 calc R U P F 2
H2B H 0.509449 0.936190 0.673187 0.089 Uiso 0.426(9) 1 calc R U P F 2
H2C H 0.543784 1.044572 0.666636 0.089 Uiso 0.426(9) 1 calc R U P F 2
C129 C 0.5890(16) 0.8429(13) 0.7091(4) 0.088(6) Uani 0.426(9) 1 d D . P F 2
H12Q H 0.627599 0.820037 0.718073 0.133 Uiso 0.426(9) 1 calc R U P F 2
H12R H 0.569995 0.780839 0.699330 0.133 Uiso 0.426(9) 1 calc R U P F 2
H12S H 0.564137 0.867245 0.721710 0.133 Uiso 0.426(9) 1 calc R U P F 2
C65 C 0.9349(7) 0.6919(11) 0.2979(3) 0.091(4) Uani 0.663(12) 1 d G . P G 2
H65A H 0.899860 0.735688 0.291653 0.137 Uiso 0.663(12) 1 calc R U P G 2
H65B H 0.953932 0.668215 0.283316 0.137 Uiso 0.663(12) 1 calc R U P G 2
H65C H 0.962660 0.736467 0.309569 0.137 Uiso 0.663(12) 1 calc R U P G 2
C131 C 0.9167(4) 0.5906(10) 0.31231(18) 0.086(3) Uani 0.663(12) 1 d DG . P G 2
C33 C 0.9720(6) 0.5249(13) 0.3232(3) 0.090(4) Uani 0.663(12) 1 d G . P G 2
H33A H 0.993683 0.564436 0.337874 0.135 Uiso 0.663(12) 1 calc R U P G 2
H33B H 0.997346 0.515819 0.309912 0.135 Uiso 0.663(12) 1 calc R U P G 2
H33C H 0.960217 0.452656 0.328881 0.135 Uiso 0.663(12) 1 calc R U P G 2
C133 C 0.8755(5) 0.5180(13) 0.2936(3) 0.085(4) Uani 0.663(12) 1 d G . P G 2
H13J H 0.866377 0.450602 0.302446 0.127 Uiso 0.663(12) 1 calc R U P G 2
H13K H 0.895031 0.499174 0.278859 0.127 Uiso 0.663(12) 1 calc R U P G 2
H13L H 0.838847 0.557821 0.287744 0.127 Uiso 0.663(12) 1 calc R U P G 2
C67 C 0.9734(10) 0.6217(19) 0.3150(5) 0.083(5) Uani 0.337(12) 1 d G . P G 1
H67A H 0.968072 0.631605 0.296350 0.125 Uiso 0.337(12) 1 calc R U P G 1
H67B H 1.012995 0.592931 0.320894 0.125 Uiso 0.337(12) 1 calc R U P G 1
H67C H 0.968586 0.692509 0.323314 0.125 Uiso 0.337(12) 1 calc R U P G 1
C135 C 0.9270(8) 0.5404(17) 0.3221(4) 0.086(3) Uani 0.337(12) 1 d DG . P G 1
C17 C 0.9577(12) 0.450(2) 0.3397(5) 0.084(5) Uani 0.337(12) 1 d G . P G 1
H17A H 0.953240 0.466338 0.357568 0.126 Uiso 0.337(12) 1 calc R U P G 1
H17B H 0.999757 0.448248 0.338036 0.126 Uiso 0.337(12) 1 calc R U P G 1
H17C H 0.939715 0.379095 0.334745 0.126 Uiso 0.337(12) 1 calc R U P G 1
C137 C 0.8943(11) 0.488(2) 0.2975(5) 0.090(6) Uani 0.337(12) 1 d G . P G 1
H13M H 0.864570 0.436235 0.301979 0.136 Uiso 0.337(12) 1 calc R U P G 1
H13N H 0.922635 0.448282 0.288584 0.136 Uiso 0.337(12) 1 calc R U P G 1
H13O H 0.874925 0.545081 0.286226 0.136 Uiso 0.337(12) 1 calc R U P G 1
C69 C 0.6848(5) 0.7698(15) 0.2591(2) 0.069(3) Uani 0.634(15) 1 d G . P H 2
H69A H 0.691014 0.849337 0.258894 0.104 Uiso 0.634(15) 1 calc R U P H 2
H69B H 0.681350 0.741122 0.241569 0.104 Uiso 0.634(15) 1 calc R U P H 2
H69C H 0.718440 0.734917 0.269762 0.104 Uiso 0.634(15) 1 calc R U P H 2
C139 C 0.6279(5) 0.7447(10) 0.27031(10) 0.066(2) Uani 0.634(15) 1 d DG . P H 2
C35 C 0.6069(7) 0.6278(10) 0.2626(3) 0.063(3) Uani 0.634(15) 1 d G . P H 2
H35A H 0.637207 0.574816 0.269570 0.094 Uiso 0.634(15) 1 calc R U P H 2
H35B H 0.599840 0.621925 0.243812 0.094 Uiso 0.634(15) 1 calc R U P H 2
H35C H 0.570181 0.612288 0.269425 0.094 Uiso 0.634(15) 1 calc R U P H 2
C141 C 0.5798(6) 0.8277(12) 0.2597(3) 0.073(3) Uani 0.634(15) 1 d G . P H 2
H14C H 0.546876 0.822764 0.269664 0.109 Uiso 0.634(15) 1 calc R U P H 2
H14D H 0.565651 0.811112 0.241676 0.109 Uiso 0.634(15) 1 calc R U P H 2
H14E H 0.596277 0.902018 0.261163 0.109 Uiso 0.634(15) 1 calc R U P H 2
C71 C 0.5973(11) 0.6190(19) 0.2656(4) 0.068(4) Uani 0.366(15) 1 d G . P H 1
H71A H 0.614504 0.551666 0.273613 0.102 Uiso 0.366(15) 1 calc R U P H 1
H71B H 0.587891 0.608029 0.246965 0.102 Uiso 0.366(15) 1 calc R U P H 1
H71C H 0.561130 0.637082 0.272581 0.102 Uiso 0.366(15) 1 calc R U P H 1
C143 C 0.6418(8) 0.7137(16) 0.27106(13) 0.066(2) Uani 0.366(15) 1 d DG . P H 1
C9 C 0.6177(12) 0.8162(17) 0.2559(4) 0.067(4) Uani 0.366(15) 1 d G . P H 1
H9A H 0.586123 0.848871 0.264185 0.100 Uiso 0.366(15) 1 calc R U P H 1
H9B H 0.601951 0.795216 0.238295 0.100 Uiso 0.366(15) 1 calc R U P H 1
H9C H 0.649561 0.869613 0.255738 0.100 Uiso 0.366(15) 1 calc R U P H 1
C145 C 0.7010(8) 0.680(2) 0.2627(4) 0.068(4) Uani 0.366(15) 1 d G . P H 1
H14F H 0.733358 0.699101 0.276313 0.102 Uiso 0.366(15) 1 calc R U P H 1
H14G H 0.706094 0.719077 0.246918 0.102 Uiso 0.366(15) 1 calc R U P H 1
H14H H 0.701070 0.600836 0.259644 0.102 Uiso 0.366(15) 1 calc R U P H 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0018 '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'
Cl Cl 0.1438 0.1749 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3648 0.9271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0074 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0129 0.0068 '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 O10 75.1(2) . . ?
O1 Fe1 N4 96.2(2) . . ?
O1 Fe1 N3 85.9(2) . . ?
O8 Fe1 O1 95.3(2) . . ?
O8 Fe1 O10 167.5(2) . . ?
O8 Fe1 O12 97.9(3) . . ?
O8 Fe1 N4 86.5(2) . . ?
O8 Fe1 N3 90.0(2) . . ?
O10 Fe1 N4 86.5(2) . . ?
O10 Fe1 N3 97.2(2) . . ?
O12 Fe1 O1 163.8(2) . . ?
O12 Fe1 O10 92.9(2) . . ?
O12 Fe1 N4 93.9(2) . . ?
O12 Fe1 N3 84.7(3) . . ?
N4 Fe1 N3 176.1(3) . . ?
O1 Fe2 O10 75.6(2) . . ?
O1 Fe2 N1 96.8(2) . . ?
O1 Fe2 N2 170.7(2) . . ?
O10 Fe2 N1 170.8(2) . . ?
O10 Fe2 N2 95.8(2) . . ?
O14 Fe2 O1 96.8(2) . . ?
O14 Fe2 O10 87.8(2) . . ?
O14 Fe2 N1 88.0(2) . . ?
O14 Fe2 N2 86.1(2) . . ?
O7 Fe2 O1 89.4(2) . . ?
O7 Fe2 O10 99.0(2) . . ?
O7 Fe2 O14 171.8(2) . . ?
O7 Fe2 N1 85.9(2) . . ?
O7 Fe2 N2 88.6(2) . . ?
N1 Fe2 N2 92.1(3) . . ?
Fe2 O1 Fe1 105.2(2) . . ?
C124 O1 Fe1 124.3(5) . . ?
C124 O1 Fe2 124.6(5) . . ?
C6 O4 C50 114.7(5) . . ?
C36 O6 C80 113.9(6) . . ?
C122 O8 Fe1 132.7(5) . . ?
Fe2 O10 Fe1 103.9(2) . . ?
C132 O10 Fe1 126.1(5) . . ?
C132 O10 Fe2 123.5(5) . . ?
C100 O12 Fe1 131.7(5) . . ?
C20 O14 Fe2 134.8(5) . . ?
C82 O7 Fe2 133.6(5) . . ?
C66 O2 H2 109.5 . . ?
C52 O9 H9 109.5 . . ?
C106 O5 C140 113.3(6) . . ?
C94 O11 C108 116.3(6) . . ?
C90 O3 H3 109.5 . . ?
C54 N1 Fe2 124.9(5) . . ?
C54 N1 C130 114.8(7) . . ?
C130 N1 Fe2 120.1(5) . . ?
C79 O13 H13 109.5 . . ?
C118 N4 Fe1 123.1(6) . . ?
C118 N4 C126 116.8(7) . . ?
C126 N4 Fe1 119.8(5) . . ?
C76 N2 Fe2 124.0(6) . . ?
C76 N2 C85 116.0(7) . . ?
C85 N2 Fe2 119.8(6) . . ?
C146 N3 Fe1 124.3(6) . . ?
C146 N3 C21 115.7(7) . . ?
C21 N3 Fe1 119.2(5) . . ?
C14 C1 H1 118.8 . . ?
C14 C1 C22 122.3(7) . . ?
C22 C1 H1 118.8 . . ?
C16 C4 H4 118.4 . . ?
C16 C4 C22 123.3(8) . . ?
C22 C4 H4 118.4 . . ?
C8 C6 O4 119.0(7) . . ?
C12 C6 O4 117.7(7) . . ?
C12 C6 C8 123.2(7) . . ?
C6 C8 C24 117.6(7) . . ?
C6 C8 C26 123.5(6) . . ?
C24 C8 C26 118.8(7) . . ?
C12 C10 H10 119.2 . . ?
C28 C10 H10 119.2 . . ?
C28 C10 C12 121.6(7) . . ?
C6 C12 C10 117.9(7) . . ?
C6 C12 C30 122.5(7) . . ?
C10 C12 C30 119.6(7) . . ?
C1 C14 C58 119.8(7) . . ?
C36 C14 C1 116.9(7) . . ?
C36 C14 C58 123.2(7) . . ?
C4 C16 C36 116.4(7) . . ?
C4 C16 C88 120.8(7) . . ?
C36 C16 C88 122.6(7) . . ?
C42 C18 C26 121.2(7) . . ?
C52 C18 C26 120.0(7) . . ?
C52 C18 C42 118.7(7) . . ?
O14 C20 C72 123.7(7) . . ?
O14 C20 C78 119.1(7) . . ?
C72 C20 C78 117.2(7) . . ?
C1 C22 C4 117.1(7) . . ?
C1 C22 C34 121.8(7) . . ?
C4 C22 C34 121.0(7) . . ?
C8 C24 H24 119.1 . . ?
C8 C24 C28 121.8(7) . . ?
C28 C24 H24 119.1 . . ?
C8 C26 H26A 109.7 . . ?
C8 C26 H26B 109.7 . . ?
C18 C26 C8 109.8(6) . . ?
C18 C26 H26A 109.7 . . ?
C18 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C10 C28 C24 117.5(7) . . ?
C10 C28 C40 124.0(7) . . ?
C24 C28 C40 118.4(7) . . ?
C12 C30 H30A 109.3 . . ?
C12 C30 H30B 109.3 . . ?
C12 C30 C32 111.8(6) . . ?
H30A C30 H30B 107.9 . . ?
C32 C30 H30A 109.3 . . ?
C32 C30 H30B 109.3 . . ?
C48 C32 C30 120.1(7) . . ?
C66 C32 C30 120.9(7) . . ?
C66 C32 C48 119.0(7) . . ?
C37 C34 C22 108.7(6) . . ?
C87 C34 C22 110.1(7) . . ?
C87 C34 C37 109.6(8) . . ?
C99 C34 C22 111.6(7) . . ?
C99 C34 C37 107.7(8) . . ?
C99 C34 C87 109.1(8) . . ?
C14 C36 O6 118.7(7) . . ?
C14 C36 C16 123.8(7) . . ?
C16 C36 O6 117.4(7) . . ?
C60 C38 C58 120.9(7) . . ?
C60 C38 C66 118.0(8) . . ?
C66 C38 C58 121.0(7) . . ?
C28 C40 C46 110.0(7) . . ?
C28 C40 C19 111.4(7) . . ?
C28 C40 C45 108.5(7) . . ?
C46 C40 C19 107.5(7) . . ?
C46 C40 C45 111.3(7) . . ?
C45 C40 C19 108.1(8) . . ?
C18 C42 H42 118.5 . . ?
C102 C42 C18 123.1(8) . . ?
C102 C42 H42 118.5 . . ?
C94 C44 C110 117.1(8) . . ?
C94 C44 C41 122.6(8) . . ?
C110 C44 C41 120.3(9) . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C48 H48 118.7 . . ?
C56 C48 C32 122.6(8) . . ?
C56 C48 H48 118.7 . . ?
O4 C50 H50A 110.7 . . ?
O4 C50 H50B 110.7 . . ?
O4 C50 C70 105.3(6) . . ?
H50A C50 H50B 108.8 . . ?
C70 C50 H50A 110.7 . . ?
C70 C50 H50B 110.7 . . ?
O9 C52 C18 118.7(7) . . ?
O9 C52 C62 121.8(7) . . ?
C18 C52 C62 119.4(7) . . ?
N1 C54 H54 116.6 . . ?
N1 C54 C144 126.9(8) . . ?
C144 C54 H54 116.6 . . ?
C48 C56 C60 117.3(8) . . ?
C48 C56 C84 123.1(8) . . ?
C60 C56 C84 119.4(7) . . ?
C14 C58 H58A 109.7 . . ?
C14 C58 H58B 109.7 . . ?
C38 C58 C14 109.7(6) . . ?
C38 C58 H58A 109.7 . . ?
C38 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C38 C60 C56 122.2(8) . . ?
C38 C60 H60 118.9 . . ?
C56 C60 H60 118.9 . . ?
C52 C62 C88 120.4(7) . . ?
C68 C62 C52 118.5(8) . . ?
C68 C62 C88 120.8(7) . . ?
C96 C64 C106 116.6(8) . . ?
C96 C64 C77 119.8(8) . . ?
C106 C64 C77 123.4(7) . . ?
O2 C66 C32 124.8(7) . . ?
O2 C66 C38 114.4(7) . . ?
C32 C66 C38 120.8(7) . . ?
C62 C68 H68 118.1 . . ?
C102 C68 C62 123.7(8) . . ?
C102 C68 H68 118.1 . . ?
C50 C70 H70A 109.3 . . ?
C50 C70 H70B 109.3 . . ?
C50 C70 C126 111.7(7) . . ?
H70A C70 H70B 107.9 . . ?
C126 C70 H70A 109.3 . . ?
C126 C70 H70B 109.3 . . ?
C20 C72 C76 122.0(7) . . ?
C83 C72 C20 119.7(7) . . ?
C83 C72 C76 118.3(8) . . ?
C86 C74 H74 118.5 . . ?
C98 C74 H74 118.5 . . ?
C98 C74 C86 122.9(8) . . ?
N2 C76 C72 128.4(8) . . ?
N2 C76 H76 115.8 . . ?
C72 C76 H76 115.8 . . ?
C20 C78 H78 119.4 . . ?
C104 C78 C20 121.2(8) . . ?
C104 C78 H78 119.4 . . ?
O6 C80 H80A 110.0 . . ?
O6 C80 H80B 110.0 . . ?
O6 C80 C92 108.3(7) . . ?
H80A C80 H80B 108.4 . . ?
C92 C80 H80A 110.0 . . ?
C92 C80 H80B 110.0 . . ?
O7 C82 C144 123.1(7) . . ?
O7 C82 C5 117.9(7) . . ?
C144 C82 C5 119.0(8) . . ?
C56 C84 C95 109.6(7) . . ?
C56 C84 C101 108.4(8) . . ?
C89 C84 C56 112.8(7) . . ?
C89 C84 C95 106.9(8) . . ?
C89 C84 C101 109.5(8) . . ?
C101 C84 C95 109.6(8) . . ?
C74 C86 C11 120.9(8) . . ?
C106 C86 C74 116.7(8) . . ?
C106 C86 C11 122.3(8) . . ?
C16 C88 C62 110.7(6) . . ?
C16 C88 H88A 109.5 . . ?
C16 C88 H88B 109.5 . . ?
C62 C88 H88A 109.5 . . ?
C62 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
O3 C90 C73 120.8(8) . . ?
O3 C90 C75 118.0(8) . . ?
C73 C90 C75 121.2(8) . . ?
C80 C92 H92A 109.6 . . ?
C80 C92 H92B 109.6 . . ?
C80 C92 C85 110.1(7) . . ?
H92A C92 H92B 108.2 . . ?
C85 C92 H92A 109.6 . . ?
C85 C92 H92B 109.6 . . ?
C44 C94 O11 117.4(8) . . ?
C114 C94 O11 119.7(8) . . ?
C114 C94 C44 122.7(7) . . ?
C64 C96 H96 118.7 . . ?
C98 C96 C64 122.6(8) . . ?
C98 C96 H96 118.7 . . ?
C74 C98 C96 118.2(7) . . ?
C74 C98 C25 122.6(9) . . ?
C96 C98 C25 119.2(9) . . ?
O12 C100 C138 122.5(8) . . ?
O12 C100 C23 117.5(8) . . ?
C23 C100 C138 120.0(8) . . ?
C42 C102 C31 121.5(8) . . ?
C68 C102 C42 116.6(8) . . ?
C68 C102 C31 121.9(7) . . ?
C78 C104 H104 119.4 . . ?
C78 C104 C128 121.3(8) . . ?
C128 C104 H104 119.4 . . ?
C64 C106 O5 119.0(8) . . ?
C86 C106 O5 118.1(8) . . ?
C86 C106 C64 122.9(7) . . ?
O11 C108 H10A 110.3 . . ?
O11 C108 H10B 110.3 . . ?
O11 C108 C136 107.3(7) . . ?
H10A C108 H10B 108.5 . . ?
C136 C108 H10A 110.3 . . ?
C136 C108 H10B 110.3 . . ?
C44 C110 H110 119.7 . . ?
C116 C110 C44 120.7(9) . . ?
C116 C110 H110 119.7 . . ?
C122 C112 C118 122.0(8) . . ?
C122 C112 C51 119.0(9) . . ?
C51 C112 C118 118.7(9) . . ?
C94 C114 C142 117.1(9) . . ?
C94 C114 C13 122.9(8) . . ?
C142 C114 C13 119.9(9) . . ?
C110 C116 C142 119.8(8) . . ?
C110 C116 C139 126.4(10) . . ?
C110 C116 C143 108.6(11) . . ?
C142 C116 C139 113.7(9) . . ?
C142 C116 C143 131.6(11) . . ?
N4 C118 C112 128.8(8) . . ?
N4 C118 H118 115.6 . . ?
C112 C118 H118 115.6 . . ?
H12A C120 H12B 108.3 . . ?
C130 C120 H12A 109.8 . . ?
C130 C120 H12B 109.8 . . ?
C140 C120 H12A 109.8 . . ?
C140 C120 H12B 109.8 . . ?
C140 C120 C130 109.3(7) . . ?
O8 C122 C112 123.0(8) . . ?
O8 C122 C91 117.6(8) . . ?
C112 C122 C91 119.4(9) . . ?
O1 C124 H12C 109.5 . . ?
O1 C124 H12D 109.5 . . ?
O1 C124 H12E 109.5 . . ?
H12C C124 H12D 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C126 C70 112.7(7) . . ?
N4 C126 H12F 109.1 . . ?
N4 C126 H12G 109.1 . . ?
C70 C126 H12F 109.1 . . ?
C70 C126 H12G 109.1 . . ?
H12F C126 H12G 107.8 . . ?
C104 C128 H128 121.1 . . ?
C104 C128 C83 117.9(8) . . ?
C83 C128 H128 121.1 . . ?
N1 C130 C120 112.1(7) . . ?
N1 C130 H13A 109.2 . . ?
N1 C130 H13B 109.2 . . ?
C120 C130 H13A 109.2 . . ?
C120 C130 H13B 109.2 . . ?
H13A C130 H13B 107.9 . . ?
O10 C132 H13C 109.5 . . ?
O10 C132 H13D 109.5 . . ?
O10 C132 H13E 109.5 . . ?
H13C C132 H13D 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C79 C134 C13 121.1(9) . . ?
C81 C134 C79 117.3(9) . . ?
C81 C134 C13 121.3(10) . . ?
C108 C136 H13F 108.6 . . ?
C108 C136 H13G 108.6 . . ?
C108 C136 C21 114.4(7) . . ?
H13F C136 H13G 107.6 . . ?
C21 C136 H13F 108.6 . . ?
C21 C136 H13G 108.6 . . ?
C100 C138 C146 123.3(8) . . ?
C100 C138 C107 117.4(9) . . ?
C146 C138 C107 118.9(9) . . ?
O5 C140 C120 108.3(7) . . ?
O5 C140 H14A 110.0 . . ?
O5 C140 H14B 110.0 . . ?
C120 C140 H14A 110.0 . . ?
C120 C140 H14B 110.0 . . ?
H14A C140 H14B 108.4 . . ?
C114 C142 H142 118.8 . . ?
C116 C142 C114 122.3(9) . . ?
C116 C142 H142 118.8 . . ?
C82 C144 C54 123.0(8) . . ?
C82 C144 C3 119.2(7) . . ?
C3 C144 C54 117.8(8) . . ?
N3 C146 C138 127.0(8) . . ?
N3 C146 H146 116.5 . . ?
C138 C146 H146 116.5 . . ?
C90 C73 C41 121.9(9) . . ?
C90 C73 C49 118.5(9) . . ?
C49 C73 C41 119.3(9) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C90 C75 C77 121.3(8) . . ?
C90 C75 C47 118.9(8) . . ?
C47 C75 C77 119.6(8) . . ?
C40 C19 H19A 109.5 . . ?
C40 C19 H19B 109.5 . . ?
C40 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C64 C77 C75 111.9(7) . . ?
C64 C77 H77A 109.2 . . ?
C64 C77 H77B 109.2 . . ?
C75 C77 H77A 109.2 . . ?
C75 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C43 C39 H39 118.0 . . ?
C43 C39 C93 124.0(9) . . ?
C93 C39 H39 118.0 . . ?
O13 C79 C134 117.8(9) . . ?
O13 C79 C93 120.3(9) . . ?
C134 C79 C93 121.7(9) . . ?
C82 C5 H5 120.2 . . ?
C103 C5 C82 119.6(9) . . ?
C103 C5 H5 120.2 . . ?
C134 C81 H81 117.3 . . ?
C134 C81 C43 125.3(10) . . ?
C43 C81 H81 117.3 . . ?
C44 C41 C73 111.2(8) . . ?
C44 C41 H41A 109.4 . . ?
C44 C41 H41B 109.4 . . ?
C73 C41 H41A 109.4 . . ?
C73 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C72 C83 C128 122.8(8) . . ?
C72 C83 H83 118.6 . . ?
C128 C83 H83 118.6 . . ?
N3 C21 C136 111.1(7) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C136 C21 H21A 109.4 . . ?
C136 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2 C85 C92 111.7(7) . . ?
N2 C85 H85A 109.3 . . ?
N2 C85 H85B 109.3 . . ?
C92 C85 H85A 109.3 . . ?
C92 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
C39 C43 C105 124.2(9) . . ?
C81 C43 C39 114.6(9) . . ?
C81 C43 C105 121.2(10) . . ?
C34 C87 H87A 109.5 . . ?
C34 C87 H87B 109.5 . . ?
C34 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C11 H11A 109.2 . . ?
C86 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C93 C11 C86 112.1(7) . . ?
C93 C11 H11A 109.2 . . ?
C93 C11 H11B 109.2 . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C122 C91 H91 120.3 . . ?
C55 C91 C122 119.5(10) . . ?
C55 C91 H91 120.3 . . ?
C100 C23 H23 119.4 . . ?
C100 C23 C109 121.1(10) . . ?
C109 C23 H23 119.4 . . ?
C39 C93 C79 116.9(9) . . ?
C39 C93 C11 120.4(9) . . ?
C79 C93 C11 122.6(9) . . ?
C75 C47 H47 119.2 . . ?
C53 C47 C75 121.6(9) . . ?
C53 C47 H47 119.2 . . ?
C84 C95 H95A 109.5 . . ?
C84 C95 H95B 109.5 . . ?
C84 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C144 C3 H3A 119.3 . . ?
C27 C3 C144 121.5(9) . . ?
C27 C3 H3A 119.3 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C105 C97 H97A 109.5 . . ?
C105 C97 H97B 109.5 . . ?
C105 C97 H97C 109.5 . . ?
C73 C49 H49 118.8 . . ?
C53 C49 C73 122.3(10) . . ?
C53 C49 H49 118.8 . . ?
C34 C99 H99A 109.5 . . ?
C34 C99 H99B 109.5 . . ?
C34 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C7 C25 C98 109.7(9) . . ?
C57 C25 C98 111.9(10) . . ?
C57 C25 C7 107.0(9) . . ?
C115 C25 C98 108.6(8) . . ?
C115 C25 C7 111.8(11) . . ?
C115 C25 C57 107.7(11) . . ?
C84 C101 H10C 109.5 . . ?
C84 C101 H10D 109.5 . . ?
C84 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C112 C51 H51 119.1 . . ?
C111 C51 C112 121.9(11) . . ?
C111 C51 H51 119.1 . . ?
C5 C103 H103 119.5 . . ?
C5 C103 C27 121.0(9) . . ?
C27 C103 H103 119.5 . . ?
C114 C13 H13H 109.2 . . ?
C114 C13 H13I 109.2 . . ?
C134 C13 C114 111.9(7) . . ?
C134 C13 H13H 109.2 . . ?
C134 C13 H13I 109.2 . . ?
H13H C13 H13I 107.9 . . ?
C43 C105 C97 112.4(9) . . ?
C43 C105 C29 111.8(10) . . ?
C43 C105 C117 110.0(9) . . ?
C97 C105 C29 104.7(10) . . ?
C117 C105 C97 106.5(10) . . ?
C117 C105 C29 111.3(13) . . ?
C47 C53 C49 117.3(10) . . ?
C47 C53 C131 118.5(10) . . ?
C47 C53 C135 117.3(11) . . ?
C49 C53 C131 123.2(10) . . ?
C49 C53 C135 121.4(11) . . ?
C138 C107 H107 118.8 . . ?
C113 C107 C138 122.4(11) . . ?
C113 C107 H107 118.8 . . ?
C3 C27 C103 119.6(10) . . ?
C3 C27 H27 120.2 . . ?
C103 C27 H27 120.2 . . ?
C23 C109 H109 120.8 . . ?
C23 C109 C113 118.4(11) . . ?
C113 C109 H109 120.8 . . ?
C91 C55 H55 120.0 . . ?
C111 C55 C91 120.0(11) . . ?
C111 C55 H55 120.0 . . ?
C51 C111 C55 120.1(11) . . ?
C51 C111 H111 119.9 . . ?
C55 C111 H111 119.9 . . ?
C25 C7 H7A 109.5 . . ?
C25 C7 H7B 109.5 . . ?
C25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C107 C113 C109 120.7(12) . . ?
C107 C113 H113 119.6 . . ?
C109 C113 H113 119.6 . . ?
C25 C57 H57A 109.5 . . ?
C25 C57 H57B 109.5 . . ?
C25 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C115 H11C 109.5 . . ?
C25 C115 H11D 109.5 . . ?
C25 C115 H11E 109.5 . . ?
H11C C115 H11D 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C105 C29 H29A 109.5 . . ?
C105 C29 H29B 109.5 . . ?
C105 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C105 C117 H11F 109.5 . . ?
C105 C117 H11G 109.5 . . ?
C105 C117 H11H 109.5 . . ?
H11F C117 H11G 109.5 . . ?
H11F C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
Cl1 C59 H59A 109.0 . . ?
Cl1 C59 H59B 109.0 . . ?
Cl4 C59 Cl1 112.9 . . ?
Cl4 C59 H59A 109.0 . . ?
Cl4 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
Cl6 C119 Cl8 113.0 . . ?
Cl6 C119 H11I 109.0 . . ?
Cl6 C119 H11J 109.0 . . ?
Cl8 C119 H11I 109.0 . . ?
Cl8 C119 H11J 109.0 . . ?
H11I C119 H11J 107.8 . . ?
Cl10 C15 Cl5 113.0 . . ?
Cl10 C15 H15A 109.0 . . ?
Cl10 C15 H15B 109.0 . . ?
Cl5 C15 H15A 109.0 . . ?
Cl5 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
Cl3 C121 H12T 109.0 . . ?
Cl3 C121 H12U 109.0 . . ?
Cl7 C121 Cl3 112.9 . . ?
Cl7 C121 H12T 109.0 . . ?
Cl7 C121 H12U 109.0 . . ?
H12T C121 H12U 107.8 . . ?
Cl2 C61 H61A 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
Cl9 C61 Cl2 112.9 . . ?
Cl9 C61 H61A 109.0 . . ?
Cl9 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
H12H C123 H12I 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C31 C123 H12H 109.5 . . ?
C31 C123 H12I 109.5 . . ?
C31 C123 H12J 109.5 . . ?
C123 C31 C102 108.4(7) . . ?
C123 C31 C125 109.5 . . ?
C123 C31 C63 109.5 . . ?
C125 C31 C102 111.6(7) . . ?
C125 C31 C63 109.5 . . ?
C63 C31 C102 108.4(7) . . ?
C127 C31 C102 109.3(10) . . ?
C2 C31 C102 107.5(9) . . ?
C2 C31 C127 105.3(16) . . ?
C2 C31 C129 111.8(16) . . ?
C129 C31 C102 109.1(10) . . ?
C129 C31 C127 113.7(17) . . ?
C31 C125 H12K 109.5 . . ?
C31 C125 H12L 109.5 . . ?
C31 C125 H12M 109.5 . . ?
H12K C125 H12L 109.5 . . ?
H12K C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C31 C63 H63A 109.5 . . ?
C31 C63 H63B 109.5 . . ?
C31 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C31 C127 H12N 109.5 . . ?
C31 C127 H12O 109.5 . . ?
C31 C127 H12P 109.5 . . ?
H12N C127 H12O 109.5 . . ?
H12N C127 H12P 109.5 . . ?
H12O C127 H12P 109.5 . . ?
C31 C2 H2A 109.5 . . ?
C31 C2 H2B 109.5 . . ?
C31 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C129 H12Q 109.5 . . ?
C31 C129 H12R 109.5 . . ?
C31 C129 H12S 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
H12Q C129 H12S 109.5 . . ?
H12R C129 H12S 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C131 C65 H65A 109.5 . . ?
C131 C65 H65B 109.5 . . ?
C131 C65 H65C 109.5 . . ?
C65 C131 C53 116.2(9) . . ?
C65 C131 C133 109.4 . . ?
C33 C131 C53 103.7(8) . . ?
C33 C131 C65 109.5 . . ?
C33 C131 C133 109.5 . . ?
C133 C131 C53 108.3(9) . . ?
C131 C33 H33A 109.5 . . ?
C131 C33 H33B 109.5 . . ?
C131 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C131 C133 H13J 109.5 . . ?
C131 C133 H13K 109.5 . . ?
C131 C133 H13L 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C135 C67 H67A 109.5 . . ?
C135 C67 H67B 109.5 . . ?
C135 C67 H67C 109.5 . . ?
C67 C135 C53 103.8(13) . . ?
C67 C135 C17 109.5 . . ?
C17 C135 C53 111.2(16) . . ?
C137 C135 C53 113.2(16) . . ?
C137 C135 C67 109.4 . . ?
C137 C135 C17 109.5 . . ?
C135 C17 H17A 109.5 . . ?
C135 C17 H17B 109.5 . . ?
C135 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C135 C137 H13M 109.5 . . ?
C135 C137 H13N 109.5 . . ?
C135 C137 H13O 109.5 . . ?
H13M C137 H13N 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C139 C69 H69A 109.5 . . ?
C139 C69 H69B 109.5 . . ?
C139 C69 H69C 109.5 . . ?
C69 C139 C116 105.6(7) . . ?
C69 C139 C35 109.4 . . ?
C69 C139 C141 109.4 . . ?
C35 C139 C116 106.9(8) . . ?
C141 C139 C116 115.8(9) . . ?
C141 C139 C35 109.5 . . ?
C139 C35 H35A 109.5 . . ?
C139 C35 H35B 109.5 . . ?
C139 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C139 C141 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14C C141 H14D 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C143 C71 H71A 109.5 . . ?
C143 C71 H71B 109.5 . . ?
C143 C71 H71C 109.5 . . ?
C71 C143 C116 107.9(12) . . ?
C71 C143 C145 109.5 . . ?
C9 C143 C116 106.3(12) . . ?
C9 C143 C71 109.5 . . ?
C9 C143 C145 109.4 . . ?
C145 C143 C116 114.2(12) . . ?
C143 C9 H9A 109.5 . . ?
C143 C9 H9B 109.5 . . ?
C143 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C143 C145 H14F 109.5 . . ?
C143 C145 H14G 109.5 . . ?
C143 C145 H14H 109.5 . . ?
H14F C145 H14G 109.5 . . ?
H14F C145 H14H 109.5 . . ?
H14G C145 H14H 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 2.002(6) . ?
Fe1 O8 1.930(6) . ?
Fe1 O10 2.022(5) . ?
Fe1 O12 1.956(6) . ?
Fe1 N4 2.150(6) . ?
Fe1 N3 2.181(6) . ?
Fe2 O1 1.994(6) . ?
Fe2 O10 2.010(5) . ?
Fe2 O14 1.953(5) . ?
Fe2 O7 1.945(5) . ?
Fe2 N1 2.175(7) . ?
Fe2 N2 2.182(7) . ?
O1 C124 1.424(10) . ?
O4 C6 1.422(8) . ?
O4 C50 1.459(8) . ?
O6 C36 1.416(8) . ?
O6 C80 1.443(9) . ?
O8 C122 1.347(10) . ?
O10 C132 1.397(10) . ?
O12 C100 1.335(10) . ?
O14 C20 1.292(9) . ?
O7 C82 1.323(10) . ?
O2 H2 0.8400 . ?
O2 C66 1.367(9) . ?
O9 H9 0.8400 . ?
O9 C52 1.379(9) . ?
O5 C106 1.404(9) . ?
O5 C140 1.434(9) . ?
O11 C94 1.398(9) . ?
O11 C108 1.458(9) . ?
O3 H3 0.8400 . ?
O3 C90 1.364(10) . ?
N1 C54 1.286(10) . ?
N1 C130 1.479(10) . ?
O13 H13 0.8400 . ?
O13 C79 1.383(11) . ?
N4 C118 1.282(11) . ?
N4 C126 1.458(10) . ?
N2 C76 1.279(11) . ?
N2 C85 1.461(9) . ?
N3 C146 1.263(11) . ?
N3 C21 1.479(11) . ?
C1 H1 0.9500 . ?
C1 C14 1.401(10) . ?
C1 C22 1.401(11) . ?
C4 H4 0.9500 . ?
C4 C16 1.387(10) . ?
C4 C22 1.405(11) . ?
C6 C8 1.387(11) . ?
C6 C12 1.381(11) . ?
C8 C24 1.397(10) . ?
C8 C26 1.533(11) . ?
C10 H10 0.9500 . ?
C10 C12 1.417(11) . ?
C10 C28 1.393(11) . ?
C12 C30 1.522(11) . ?
C14 C36 1.391(11) . ?
C14 C58 1.523(11) . ?
C16 C36 1.399(11) . ?
C16 C88 1.501(11) . ?
C18 C26 1.522(11) . ?
C18 C42 1.397(11) . ?
C18 C52 1.383(11) . ?
C20 C72 1.413(11) . ?
C20 C78 1.439(11) . ?
C22 C34 1.538(10) . ?
C24 H24 0.9500 . ?
C24 C28 1.426(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C40 1.522(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C32 1.529(10) . ?
C32 C48 1.394(11) . ?
C32 C66 1.379(11) . ?
C34 C37 1.537(12) . ?
C34 C87 1.526(11) . ?
C34 C99 1.520(13) . ?
C38 C58 1.516(11) . ?
C38 C60 1.394(11) . ?
C38 C66 1.425(11) . ?
C40 C46 1.530(11) . ?
C40 C19 1.546(12) . ?
C40 C45 1.534(12) . ?
C42 H42 0.9500 . ?
C42 C102 1.374(12) . ?
C44 C94 1.392(13) . ?
C44 C110 1.428(11) . ?
C44 C41 1.514(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C56 1.390(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C70 1.514(11) . ?
C52 C62 1.415(11) . ?
C54 H54 0.9500 . ?
C54 C144 1.451(11) . ?
C56 C60 1.403(12) . ?
C56 C84 1.535(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 H60 0.9500 . ?
C62 C68 1.376(11) . ?
C62 C88 1.541(11) . ?
C64 C96 1.393(11) . ?
C64 C106 1.398(12) . ?
C64 C77 1.495(12) . ?
C68 H68 0.9500 . ?
C68 C102 1.370(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C126 1.552(13) . ?
C72 C76 1.453(11) . ?
C72 C83 1.379(12) . ?
C74 H74 0.9500 . ?
C74 C86 1.401(11) . ?
C74 C98 1.362(13) . ?
C76 H76 0.9500 . ?
C78 H78 0.9500 . ?
C78 C104 1.366(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C92 1.506(10) . ?
C82 C144 1.405(12) . ?
C82 C5 1.413(11) . ?
C84 C89 1.532(13) . ?
C84 C95 1.551(13) . ?
C84 C101 1.546(14) . ?
C86 C106 1.394(12) . ?
C86 C11 1.516(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C90 C73 1.377(13) . ?
C90 C75 1.379(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C85 1.529(11) . ?
C94 C114 1.376(13) . ?
C96 H96 0.9500 . ?
C96 C98 1.389(13) . ?
C98 C25 1.557(12) . ?
C100 C138 1.415(12) . ?
C100 C23 1.382(13) . ?
C102 C31 1.549(10) . ?
C104 H104 0.9500 . ?
C104 C128 1.392(13) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C136 1.488(11) . ?
C110 H110 0.9500 . ?
C110 C116 1.363(14) . ?
C112 C118 1.446(13) . ?
C112 C122 1.393(12) . ?
C112 C51 1.405(13) . ?
C114 C142 1.398(12) . ?
C114 C13 1.525(13) . ?
C116 C142 1.363(14) . ?
C116 C139 1.577(9) . ?
C116 C143 1.577(9) . ?
C118 H118 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C130 1.529(11) . ?
C120 C140 1.517(10) . ?
C122 C91 1.409(12) . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C126 H12F 0.9900 . ?
C126 H12G 0.9900 . ?
C128 H128 0.9500 . ?
C128 C83 1.397(12) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C134 C79 1.385(14) . ?
C134 C81 1.378(13) . ?
C134 C13 1.496(13) . ?
C136 H13F 0.9900 . ?
C136 H13G 0.9900 . ?
C136 C21 1.527(13) . ?
C138 C146 1.426(13) . ?
C138 C107 1.430(13) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C142 H142 0.9500 . ?
C144 C3 1.406(13) . ?
C146 H146 0.9500 . ?
C73 C41 1.532(12) . ?
C73 C49 1.405(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 C77 1.525(12) . ?
C75 C47 1.412(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C43 1.397(14) . ?
C39 C93 1.397(13) . ?
C79 C93 1.409(13) . ?
C5 H5 0.9500 . ?
C5 C103 1.369(13) . ?
C81 H81 0.9500 . ?
C81 C43 1.388(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C83 H83 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C43 C105 1.502(14) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C93 1.494(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 H91 0.9500 . ?
C91 C55 1.402(14) . ?
C23 H23 0.9500 . ?
C23 C109 1.413(15) . ?
C47 H47 0.9500 . ?
C47 C53 1.386(14) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C3 H3A 0.9500 . ?
C3 C27 1.341(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C105 1.519(15) . ?
C49 H49 0.9500 . ?
C49 C53 1.390(14) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C25 C7 1.541(18) . ?
C25 C57 1.507(18) . ?
C25 C115 1.503(16) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C51 H51 0.9500 . ?
C51 C111 1.341(17) . ?
C103 H103 0.9500 . ?
C103 C27 1.408(15) . ?
C13 H13H 0.9900 . ?
C13 H13I 0.9900 . ?
C105 C29 1.535(17) . ?
C105 C117 1.511(15) . ?
C53 C131 1.602(12) . ?
C53 C135 1.602(13) . ?
C107 H107 0.9500 . ?
C107 C113 1.331(17) . ?
C27 H27 0.9500 . ?
C109 H109 0.9500 . ?
C109 C113 1.411(17) . ?
C55 H55 0.9500 . ?
C55 C111 1.391(17) . ?
C111 H111 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C113 H113 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
Cl1 C59 1.7603 . ?
Cl4 C59 1.7601 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Cl6 C119 1.7608 . ?
Cl8 C119 1.7616 . ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
Cl10 C15 1.7593 . ?
Cl5 C15 1.7603 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
Cl3 C121 1.7610 . ?
Cl7 C121 1.7590 . ?
C121 H12T 0.9900 . ?
C121 H12U 0.9900 . ?
Cl2 C61 1.7602 . ?
Cl9 C61 1.7602 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 C31 1.5383 . ?
C31 C125 1.5386 . ?
C31 C63 1.5387 . ?
C31 C127 1.5388(11) . ?
C31 C2 1.5383(11) . ?
C31 C129 1.5385(11) . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C129 H12S 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C131 1.5385 . ?
C131 C33 1.5376 . ?
C131 C133 1.5389 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C135 1.5387 . ?
C135 C17 1.5391 . ?
C135 C137 1.5378 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C137 H13M 0.9800 . ?
C137 H13N 0.9800 . ?
C137 H13O 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C139 1.5381 . ?
C139 C35 1.5390 . ?
C139 C141 1.5382 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C143 1.5388 . ?
C143 C9 1.5388 . ?
C143 C145 1.5394 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 H14F 0.9800 . ?
C145 H14G 0.9800 . ?
C145 H14H 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 O8 C122 C112 -14.8(13) . . . . ?
Fe1 O8 C122 C91 166.5(7) . . . . ?
Fe1 O12 C100 C138 -17.8(12) . . . . ?
Fe1 O12 C100 C23 162.0(7) . . . . ?
Fe1 N4 C118 C112 11.1(13) . . . . ?
Fe1 N4 C126 C70 -80.5(8) . . . . ?
Fe1 N3 C146 C138 12.9(14) . . . . ?
Fe1 N3 C21 C136 -90.3(7) . . . . ?
Fe2 O14 C20 C72 -11.2(13) . . . . ?
Fe2 O14 C20 C78 170.5(6) . . . . ?
Fe2 O7 C82 C144 -16.4(13) . . . . ?
Fe2 O7 C82 C5 164.6(6) . . . . ?
Fe2 N1 C54 C144 -1.7(13) . . . . ?
Fe2 N1 C130 C120 75.7(9) . . . . ?
Fe2 N2 C76 C72 -2.8(13) . . . . ?
Fe2 N2 C85 C92 72.3(9) . . . . ?
O4 C6 C8 C24 177.6(6) . . . . ?
O4 C6 C8 C26 -5.8(11) . . . . ?
O4 C6 C12 C10 -179.1(6) . . . . ?
O4 C6 C12 C30 2.8(10) . . . . ?
O4 C50 C70 C126 -68.3(9) . . . . ?
O6 C80 C92 C85 166.2(7) . . . . ?
O8 C122 C91 C55 177.4(10) . . . . ?
O12 C100 C138 C146 -5.6(14) . . . . ?
O12 C100 C138 C107 -178.1(9) . . . . ?
O12 C100 C23 C109 179.6(10) . . . . ?
O14 C20 C72 C76 0.4(13) . . . . ?
O14 C20 C72 C83 -179.1(8) . . . . ?
O14 C20 C78 C104 178.6(8) . . . . ?
O7 C82 C144 C54 -1.0(14) . . . . ?
O7 C82 C144 C3 178.7(9) . . . . ?
O7 C82 C5 C103 -179.6(9) . . . . ?
O9 C52 C62 C68 179.2(7) . . . . ?
O9 C52 C62 C88 -6.6(11) . . . . ?
O11 C94 C114 C142 -178.8(7) . . . . ?
O11 C94 C114 C13 4.4(12) . . . . ?
O11 C108 C136 C21 -60.3(10) . . . . ?
O3 C90 C73 C41 3.4(14) . . . . ?
O3 C90 C73 C49 177.3(9) . . . . ?
O3 C90 C75 C77 -4.5(13) . . . . ?
O3 C90 C75 C47 -178.7(9) . . . . ?
N1 C54 C144 C82 9.3(15) . . . . ?
N1 C54 C144 C3 -170.4(9) . . . . ?
O13 C79 C93 C39 -177.6(8) . . . . ?
O13 C79 C93 C11 5.5(13) . . . . ?
C1 C14 C36 O6 178.6(6) . . . . ?
C1 C14 C36 C16 -4.6(11) . . . . ?
C1 C14 C58 C38 71.4(9) . . . . ?
C1 C22 C34 C37 129.1(8) . . . . ?
C1 C22 C34 C87 -110.8(9) . . . . ?
C1 C22 C34 C99 10.5(11) . . . . ?
C4 C16 C36 O6 179.8(7) . . . . ?
C4 C16 C36 C14 3.1(11) . . . . ?
C4 C16 C88 C62 -80.0(9) . . . . ?
C4 C22 C34 C37 -53.9(10) . . . . ?
C4 C22 C34 C87 66.2(10) . . . . ?
C4 C22 C34 C99 -172.5(8) . . . . ?
C6 O4 C50 C70 179.7(7) . . . . ?
C6 C8 C24 C28 2.2(11) . . . . ?
C6 C8 C26 C18 -101.5(8) . . . . ?
C6 C12 C30 C32 92.2(9) . . . . ?
C8 C6 C12 C10 3.9(11) . . . . ?
C8 C6 C12 C30 -174.2(7) . . . . ?
C8 C24 C28 C10 2.4(11) . . . . ?
C8 C24 C28 C40 -177.8(7) . . . . ?
C10 C12 C30 C32 -85.8(9) . . . . ?
C10 C28 C40 C46 119.0(8) . . . . ?
C10 C28 C40 C19 -0.1(11) . . . . ?
C10 C28 C40 C45 -119.0(9) . . . . ?
C12 C6 C8 C24 -5.4(11) . . . . ?
C12 C6 C8 C26 171.2(7) . . . . ?
C12 C10 C28 C24 -4.1(11) . . . . ?
C12 C10 C28 C40 176.2(7) . . . . ?
C12 C30 C32 C48 99.7(8) . . . . ?
C12 C30 C32 C66 -81.1(9) . . . . ?
C14 C1 C22 C4 1.8(11) . . . . ?
C14 C1 C22 C34 179.0(7) . . . . ?
C16 C4 C22 C1 -3.5(12) . . . . ?
C16 C4 C22 C34 179.3(7) . . . . ?
C18 C42 C102 C68 1.6(13) . . . . ?
C18 C42 C102 C31 -176.2(7) . . . . ?
C18 C52 C62 C68 2.9(11) . . . . ?
C18 C52 C62 C88 177.1(7) . . . . ?
C20 C72 C76 N2 6.2(15) . . . . ?
C20 C72 C83 C128 0.7(14) . . . . ?
C20 C78 C104 C128 0.5(14) . . . . ?
C22 C1 C14 C36 2.0(11) . . . . ?
C22 C1 C14 C58 -176.8(7) . . . . ?
C22 C4 C16 C36 1.2(11) . . . . ?
C22 C4 C16 C88 175.7(7) . . . . ?
C24 C8 C26 C18 75.2(9) . . . . ?
C24 C28 C40 C46 -60.7(9) . . . . ?
C24 C28 C40 C19 -179.8(7) . . . . ?
C24 C28 C40 C45 61.3(10) . . . . ?
C26 C8 C24 C28 -174.6(7) . . . . ?
C26 C18 C42 C102 176.3(8) . . . . ?
C26 C18 C52 O9 4.9(11) . . . . ?
C26 C18 C52 C62 -178.7(7) . . . . ?
C28 C10 C12 C6 1.1(11) . . . . ?
C28 C10 C12 C30 179.3(7) . . . . ?
C30 C32 C48 C56 -178.9(7) . . . . ?
C30 C32 C66 O2 -3.1(11) . . . . ?
C30 C32 C66 C38 178.9(7) . . . . ?
C32 C48 C56 C60 -2.3(11) . . . . ?
C32 C48 C56 C84 -177.9(7) . . . . ?
C36 O6 C80 C92 164.2(7) . . . . ?
C36 C14 C58 C38 -107.3(8) . . . . ?
C36 C16 C88 C62 94.0(9) . . . . ?
C42 C18 C26 C8 -83.6(9) . . . . ?
C42 C18 C52 O9 -178.3(7) . . . . ?
C42 C18 C52 C62 -2.0(11) . . . . ?
C42 C102 C31 C123 -110.0(9) . . . . ?
C42 C102 C31 C125 10.7(10) . . . . ?
C42 C102 C31 C63 131.3(9) . . . . ?
C42 C102 C31 C127 -168.6(15) . . . . ?
C42 C102 C31 C2 -54.9(14) . . . . ?
C42 C102 C31 C129 66.5(17) . . . . ?
C44 C94 C114 C142 5.9(13) . . . . ?
C44 C94 C114 C13 -170.8(8) . . . . ?
C44 C110 C116 C142 -0.1(13) . . . . ?
C44 C110 C116 C139 -176.8(8) . . . . ?
C44 C110 C116 C143 -179.2(9) . . . . ?
C48 C32 C66 O2 176.1(7) . . . . ?
C48 C32 C66 C38 -1.8(11) . . . . ?
C48 C56 C60 C38 2.8(12) . . . . ?
C48 C56 C84 C89 -14.0(12) . . . . ?
C48 C56 C84 C95 -133.1(9) . . . . ?
C48 C56 C84 C101 107.3(9) . . . . ?
C50 O4 C6 C8 -89.3(8) . . . . ?
C50 O4 C6 C12 93.6(8) . . . . ?
C50 C70 C126 N4 -101.9(8) . . . . ?
C52 C18 C26 C8 93.0(8) . . . . ?
C52 C18 C42 C102 -0.4(12) . . . . ?
C52 C62 C68 C102 -1.7(13) . . . . ?
C52 C62 C88 C16 -82.1(9) . . . . ?
C54 N1 C130 C120 -108.7(9) . . . . ?
C54 C144 C3 C27 -178.6(11) . . . . ?
C58 C14 C36 O6 -2.6(11) . . . . ?
C58 C14 C36 C16 174.1(7) . . . . ?
C58 C38 C60 C56 174.4(7) . . . . ?
C58 C38 C66 O2 7.0(11) . . . . ?
C58 C38 C66 C32 -174.9(7) . . . . ?
C60 C38 C58 C14 -88.6(9) . . . . ?
C60 C38 C66 O2 -175.8(7) . . . . ?
C60 C38 C66 C32 2.3(11) . . . . ?
C60 C56 C84 C89 170.4(8) . . . . ?
C60 C56 C84 C95 51.3(11) . . . . ?
C60 C56 C84 C101 -68.2(10) . . . . ?
C62 C68 C102 C42 -0.6(13) . . . . ?
C62 C68 C102 C31 177.3(8) . . . . ?
C64 C96 C98 C74 -2.7(13) . . . . ?
C64 C96 C98 C25 177.6(8) . . . . ?
C66 C32 C48 C56 1.9(11) . . . . ?
C66 C38 C58 C14 88.5(9) . . . . ?
C66 C38 C60 C56 -2.8(12) . . . . ?
C68 C62 C88 C16 91.9(9) . . . . ?
C68 C102 C31 C123 72.3(10) . . . . ?
C68 C102 C31 C125 -167.1(9) . . . . ?
C68 C102 C31 C63 -46.4(11) . . . . ?
C68 C102 C31 C127 13.7(17) . . . . ?
C68 C102 C31 C2 127.4(13) . . . . ?
C68 C102 C31 C129 -111.2(16) . . . . ?
C72 C20 C78 C104 0.2(13) . . . . ?
C74 C86 C106 O5 178.4(7) . . . . ?
C74 C86 C106 C64 -2.4(13) . . . . ?
C74 C86 C11 C93 80.6(11) . . . . ?
C74 C98 C25 C7 -130.5(11) . . . . ?
C74 C98 C25 C57 -11.9(14) . . . . ?
C74 C98 C25 C115 107.0(12) . . . . ?
C76 N2 C85 C92 -112.2(9) . . . . ?
C76 C72 C83 C128 -178.8(9) . . . . ?
C78 C20 C72 C76 178.7(8) . . . . ?
C78 C20 C72 C83 -0.8(12) . . . . ?
C78 C104 C128 C83 -0.6(15) . . . . ?
C80 O6 C36 C14 -91.4(9) . . . . ?
C80 O6 C36 C16 91.6(9) . . . . ?
C80 C92 C85 N2 -178.8(8) . . . . ?
C82 C144 C3 C27 1.8(16) . . . . ?
C82 C5 C103 C27 0.2(17) . . . . ?
C84 C56 C60 C38 178.5(8) . . . . ?
C86 C74 C98 C96 3.0(13) . . . . ?
C86 C74 C98 C25 -177.3(9) . . . . ?
C86 C11 C93 C39 -93.6(10) . . . . ?
C86 C11 C93 C79 83.2(11) . . . . ?
C88 C16 C36 O6 5.5(11) . . . . ?
C88 C16 C36 C14 -171.3(7) . . . . ?
C88 C62 C68 C102 -175.8(8) . . . . ?
C90 C73 C41 C44 83.3(11) . . . . ?
C90 C73 C49 C53 1.7(17) . . . . ?
C90 C75 C77 C64 -87.7(10) . . . . ?
C90 C75 C47 C53 1.3(16) . . . . ?
C94 O11 C108 C136 -157.6(8) . . . . ?
C94 C44 C110 C116 1.1(12) . . . . ?
C94 C44 C41 C73 -96.3(10) . . . . ?
C94 C114 C142 C116 -4.8(13) . . . . ?
C94 C114 C13 C134 100.4(10) . . . . ?
C96 C64 C106 O5 -178.1(7) . . . . ?
C96 C64 C106 C86 2.7(12) . . . . ?
C96 C64 C77 C75 -74.7(10) . . . . ?
C96 C98 C25 C7 49.2(12) . . . . ?
C96 C98 C25 C57 167.8(9) . . . . ?
C96 C98 C25 C115 -73.3(14) . . . . ?
C98 C74 C86 C106 -0.6(13) . . . . ?
C98 C74 C86 C11 -175.9(9) . . . . ?
C100 C138 C146 N3 6.3(15) . . . . ?
C100 C138 C107 C113 -3.8(19) . . . . ?
C100 C23 C109 C113 0.4(19) . . . . ?
C104 C128 C83 C72 0.0(15) . . . . ?
C106 O5 C140 C120 172.7(7) . . . . ?
C106 C64 C96 C98 -0.1(12) . . . . ?
C106 C64 C77 C75 99.1(9) . . . . ?
C106 C86 C11 C93 -94.5(10) . . . . ?
C108 O11 C94 C44 -102.4(9) . . . . ?
C108 O11 C94 C114 82.1(10) . . . . ?
C108 C136 C21 N3 -87.8(9) . . . . ?
C110 C44 C94 O11 -179.5(7) . . . . ?
C110 C44 C94 C114 -4.2(12) . . . . ?
C110 C44 C41 C73 81.1(10) . . . . ?
C110 C116 C142 C114 2.0(14) . . . . ?
C110 C116 C139 C69 -70.3(10) . . . . ?
C110 C116 C139 C35 46.2(11) . . . . ?
C110 C116 C139 C141 168.5(9) . . . . ?
C110 C116 C143 C71 77.0(12) . . . . ?
C110 C116 C143 C9 -165.6(10) . . . . ?
C110 C116 C143 C145 -44.9(13) . . . . ?
C112 C122 C91 C55 -1.4(16) . . . . ?
C112 C51 C111 C55 5(2) . . . . ?
C118 N4 C126 C70 105.9(9) . . . . ?
C118 C112 C122 O8 -2.4(14) . . . . ?
C118 C112 C122 C91 176.4(9) . . . . ?
C118 C112 C51 C111 -178.3(11) . . . . ?
C122 C112 C118 N4 2.6(15) . . . . ?
C122 C112 C51 C111 -3.0(17) . . . . ?
C122 C91 C55 C111 3.1(19) . . . . ?
C126 N4 C118 C112 -175.5(8) . . . . ?
C130 N1 C54 C144 -177.1(9) . . . . ?
C130 C120 C140 O5 168.1(8) . . . . ?
C134 C79 C93 C39 -2.8(13) . . . . ?
C134 C79 C93 C11 -179.7(8) . . . . ?
C134 C81 C43 C39 -0.8(14) . . . . ?
C134 C81 C43 C105 -178.9(9) . . . . ?
C138 C100 C23 C109 -0.6(15) . . . . ?
C138 C107 C113 C109 4(2) . . . . ?
C140 O5 C106 C64 85.3(9) . . . . ?
C140 O5 C106 C86 -95.5(9) . . . . ?
C140 C120 C130 N1 178.8(7) . . . . ?
C142 C114 C13 C134 -76.2(11) . . . . ?
C142 C116 C139 C69 112.8(8) . . . . ?
C142 C116 C139 C35 -130.7(8) . . . . ?
C142 C116 C139 C141 -8.4(10) . . . . ?
C142 C116 C143 C71 -101.9(14) . . . . ?
C142 C116 C143 C9 15.4(15) . . . . ?
C142 C116 C143 C145 136.1(13) . . . . ?
C144 C82 C5 C103 1.4(14) . . . . ?
C144 C3 C27 C103 -0.2(19) . . . . ?
C146 N3 C21 C136 98.9(9) . . . . ?
C146 C138 C107 C113 -176.6(13) . . . . ?
C73 C90 C75 C77 176.9(8) . . . . ?
C73 C90 C75 C47 2.7(14) . . . . ?
C73 C49 C53 C47 2.1(18) . . . . ?
C73 C49 C53 C131 -166.3(11) . . . . ?
C73 C49 C53 C135 158.8(14) . . . . ?
C75 C90 C73 C41 -178.1(9) . . . . ?
C75 C90 C73 C49 -4.1(14) . . . . ?
C75 C47 C53 C49 -3.6(18) . . . . ?
C75 C47 C53 C131 165.4(10) . . . . ?
C75 C47 C53 C135 -161.3(14) . . . . ?
C77 C64 C96 C98 174.2(8) . . . . ?
C77 C64 C106 O5 7.9(12) . . . . ?
C77 C64 C106 C86 -171.4(8) . . . . ?
C77 C75 C47 C53 -173.0(10) . . . . ?
C39 C43 C105 C97 12.1(14) . . . . ?
C39 C43 C105 C29 129.5(12) . . . . ?
C39 C43 C105 C117 -106.4(13) . . . . ?
C79 C134 C81 C43 -1.1(14) . . . . ?
C79 C134 C13 C114 -86.2(11) . . . . ?
C5 C82 C144 C54 178.0(8) . . . . ?
C5 C82 C144 C3 -2.4(13) . . . . ?
C5 C103 C27 C3 -0.8(19) . . . . ?
C81 C134 C79 O13 177.8(8) . . . . ?
C81 C134 C79 C93 2.9(14) . . . . ?
C81 C134 C13 C114 87.3(11) . . . . ?
C81 C43 C105 C97 -170.0(9) . . . . ?
C81 C43 C105 C29 -52.5(13) . . . . ?
C81 C43 C105 C117 71.6(14) . . . . ?
C41 C44 C94 O11 -2.1(12) . . . . ?
C41 C44 C94 C114 173.3(8) . . . . ?
C41 C44 C110 C116 -176.4(8) . . . . ?
C41 C73 C49 C53 175.8(10) . . . . ?
C83 C72 C76 N2 -174.2(9) . . . . ?
C21 N3 C146 C138 -176.8(9) . . . . ?
C85 N2 C76 C72 -178.1(8) . . . . ?
C43 C39 C93 C79 0.8(13) . . . . ?
C43 C39 C93 C11 177.8(8) . . . . ?
C11 C86 C106 O5 -6.4(12) . . . . ?
C11 C86 C106 C64 172.8(8) . . . . ?
C91 C55 C111 C51 -5(2) . . . . ?
C23 C100 C138 C146 174.6(9) . . . . ?
C23 C100 C138 C107 2.1(14) . . . . ?
C23 C109 C113 C107 -2(2) . . . . ?
C93 C39 C43 C81 0.9(13) . . . . ?
C93 C39 C43 C105 179.0(9) . . . . ?
C47 C75 C77 C64 86.5(11) . . . . ?
C47 C53 C131 C65 -51.7(13) . . . . ?
C47 C53 C131 C33 68.5(11) . . . . ?
C47 C53 C131 C133 -175.3(10) . . . . ?
C47 C53 C135 C67 -46.4(17) . . . . ?
C47 C53 C135 C17 71.3(16) . . . . ?
C47 C53 C135 C137 -165.0(14) . . . . ?
C49 C73 C41 C44 -90.6(11) . . . . ?
C49 C53 C131 C65 116.6(12) . . . . ?
C49 C53 C131 C33 -123.3(11) . . . . ?
C49 C53 C131 C133 -7.0(14) . . . . ?
C49 C53 C135 C67 156.9(13) . . . . ?
C49 C53 C135 C17 -85.5(16) . . . . ?
C49 C53 C135 C137 38.3(18) . . . . ?
C51 C112 C118 N4 177.7(9) . . . . ?
C51 C112 C122 O8 -177.5(9) . . . . ?
C51 C112 C122 C91 1.2(14) . . . . ?
C13 C114 C142 C116 172.0(8) . . . . ?
C13 C134 C79 O13 -8.5(13) . . . . ?
C13 C134 C79 C93 176.6(8) . . . . ?
C13 C134 C81 C43 -174.8(9) . . . . ?
C107 C138 C146 N3 178.7(10) . . . . ?
C139 C116 C142 C114 179.1(8) . . . . ?
C143 C116 C142 C114 -179.2(11) . . . . ?
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 -0.447 -0.447 0.000 1013.7 262.3 ?
2 -0.013 -0.227 0.253 70.7 0.0 ?
3 -0.311 0.311 0.500 1013.7 261.5 ?
4 0.013 0.227 0.747 70.7 0.0 ?
5 0.487 0.727 0.753 70.7 0.0 ?
6 0.513 0.273 0.247 70.7 0.0 ?
