#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:58:41 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575226.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_1575226
loop_
_publ_author_name
'Adlbert, Lukas'
'Weber, Martin'
'Riesinger, Christoph'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 A simple synthesis of group 2 anthracenides and their use as reducing
 agents for polypnictogen ligand complexes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15446
_journal_page_last               15454
_journal_paper_doi               10.1039/d5sc04242a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C40 H70 Ba Fe2 O5 P10, 0.5(C4 H8 O), 0.25[C4H8O], 0.25[C4H8O]'
_chemical_formula_sum            'C44 H78 Ba Fe2 O6 P10'
_chemical_formula_weight         1261.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-14
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_audit_update_record
;
2025-05-25 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.7184(7)
_cell_length_b                   40.4538(12)
_cell_length_c                   20.3254(4)
_cell_measurement_reflns_used    16119
_cell_measurement_temperature    133.00(10)
_cell_measurement_theta_max      25.8510
_cell_measurement_theta_min      1.9550
_cell_volume                     22791.2(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  29.14   0.38  165.00    --    0.12  95.00 129.08  103
  2  ω    -11.00  20.92   0.38  165.00    --    0.12  99.00  -2.35   84
  3  ω      7.00  38.16   0.38  165.00    --    0.12  74.00 -56.90   82
  4  ω    -43.00  -7.66   0.38  165.00    --   -2.00 -67.00  59.64   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100203
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.727
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             10368
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.239
_refine_diff_density_min         -3.364
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2373
_refine_ls_number_reflns         36991
_refine_ls_number_restraints     1692
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1004
_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)+(0.1826P)²+73.0304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2853
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.700
_reflns_number_gt                28475
_reflns_number_total             36991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04242a2.cif
_cod_data_source_block           maw391_red8
_cod_depositor_comments
'Adding full bibliography for 1575224--1575230.cif.'
_cod_database_code               1575226
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ba1 C44 Fe2 H76 O6 P10 '
_chemical_oxdiff_usercomment     'Neuer versuch 133 K mit Mo '
_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   0.928
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48(3)
 0.52(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C144-C138
 1.54 with sigma of 0.02
 C144-C135
 1.54 with sigma of 0.02
 O23-C169 = O23-C172
 1.44 with sigma of 0.02
 C169-C170 = C171-C172
 1.53 with sigma of 0.02
 C170-C171
 1.54 with sigma of 0.02
 O24-C173 = O24-C176
 1.44 with sigma of 0.02
 C173-C174 = C175-C176
 1.53 with sigma of 0.02
 C174-C175
 1.54 with sigma of 0.02
 O25-C177 = O25-C180
 1.44 with sigma of 0.02
 C177-C178 = C179-C180
 1.53 with sigma of 0.02
 C178-C179
 1.54 with sigma of 0.02
 O26-C181 = O26-C184
 1.44 with sigma of 0.02
 C181-C182 = C183-C184
 1.53 with sigma of 0.02
 C182-C183
 1.54 with sigma of 0.02
 P35-P33 = P33-P11 = P38-P34 = P38-P37
 2.15 with sigma of 0.02
 P39-P35 = P40-P39 = P40-P11 = P34-P30 = P36-P30 = P37-P36
 2.13 with sigma of 0.02
 Fe4-P39 = Fe4-P35 = Fe4-P11 = Fe4-P40
 2.3 with sigma of 0.02
 Fe7-P37 = Fe7-P36 = Fe7-P30 = Fe7-P34
 2.3 with sigma of 0.02
 P38-P33
 2.2 with sigma of 0.02
 C96-C108 = C96-C90 = C84-C108
 1.54 with sigma of 0.02
 O23-C170 = O23-C171 = C169-C171 = C170-C172
 2.38 with sigma of 0.04
 O24-C174 = O24-C175 = C173-C175 = C174-C176
 2.38 with sigma of 0.04
 O25-C178 = O25-C179 = C177-C179 = C178-C180
 2.38 with sigma of 0.04
 O26-C182 = O26-C183 = C181-C183 = C182-C184
 2.38 with sigma of 0.04
 P40-P35
 3.35 with sigma of 0.04
 P39-P11
 3.35 with sigma of 0.04
 P40-P33
 3.5 with sigma of 0.04
 P39-P33
 3.5 with sigma of 0.04
 P38-P36
 3.5 with sigma of 0.04
 P30-P38
 3.5 with sigma of 0.04
 P30-P37
 3.35 with sigma of 0.04
 P36-P34
 3.35 with sigma of 0.04
 Fe7-P38
 3.2 with sigma of 0.04
 P33-Fe4
 3.2 with sigma of 0.04
 C181-C184
 2.2 with sigma of 0.04
 C90-C108
 2.2 with sigma of 0.04
 C169-C170 \\sim C170-C171 \\sim C171-C172
 with sigma of 0.02
 O23-C169 \\sim O23-C172
 with sigma of 0.02
 O23-C170 \\sim O23-C171
 with sigma of 0.04
 C170-C172 \\sim C169-C171
 with sigma of 0.04
 C173-C174 \\sim C174-C175 \\sim C175-C176
 with sigma of 0.02
 O24-C173 \\sim O24-C176
 with sigma of 0.02
 O24-C174 \\sim O24-C175
 with sigma of 0.04
 C174-C176 \\sim C173-C175
 with sigma of 0.04
 C177-C178 \\sim C178-C179 \\sim C179-C180
 with sigma of 0.02
 O25-C177 \\sim O25-C180
 with sigma of 0.02
 O25-C178 \\sim O25-C179
 with sigma of 0.04
 C178-C180 \\sim C177-C179
 with sigma of 0.04
 C181-C182 \\sim C182-C183 \\sim C183-C184
 with sigma of 0.02
 O26-C181 \\sim O26-C184
 with sigma of 0.02
 O26-C182 \\sim O26-C183
 with sigma of 0.04
 C182-C184 \\sim C181-C183
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O23 \\sim C169 \\sim C170 \\sim C171 \\sim C172: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O24 \\sim C173 \\sim C174 \\sim C175 \\sim C176: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O25 \\sim C177 \\sim C178 \\sim C179 \\sim C180: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O26 \\sim C181 \\sim C182 \\sim C183 \\sim C184: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(Ba5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O23, C169, C170, C171, C172
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O24, C173, C174, C175, C176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C177, C178, C179, C180
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O26, C181, C182, C183, C184
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O24)=Sof(C173)=Sof(H17G)=Sof(H17H)=Sof(C174)=Sof(H17I)=Sof(H17J)=
 Sof(C175)=Sof(H17K)=Sof(H17L)=Sof(C176)=Sof(H17M)=Sof(H17N)=1-FVAR(1)
 Sof(O23)=Sof(C169)=Sof(H16E)=Sof(H16F)=Sof(C170)=Sof(H17A)=Sof(H17B)=
 Sof(C171)=Sof(H17C)=Sof(H17D)=Sof(C172)=Sof(H17E)=Sof(H17F)=FVAR(1)
 Sof(O25)=Sof(C177)=Sof(H17O)=Sof(H17P)=Sof(C178)=Sof(H17Q)=Sof(H17R)=
 Sof(C179)=Sof(H17S)=Sof(H17T)=Sof(C180)=Sof(H18A)=Sof(H18B)=1-FVAR(2)
 Sof(O26)=Sof(C181)=Sof(H18C)=Sof(H18D)=Sof(C182)=Sof(H18E)=Sof(H18F)=
 Sof(C183)=Sof(H18G)=Sof(H18H)=Sof(C184)=Sof(H18I)=Sof(H18J)=FVAR(2)
 Sof(P41)=Sof(P42)=Sof(P43)=Sof(P44)=Sof(P45)=Sof(P46)=Sof(P47)=1-FVAR(3)
 Sof(P33)=Sof(P34)=Sof(P36)=Sof(P37)=Sof(P38)=Sof(P39)=Sof(P40)=FVAR(3)
 Fixed X: Ba1(0.29558)
 Fixed Y: Ba1(1.138255)
 Fixed Z: Ba1(0.057378)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,
 H13B), C16(H16A,H16B), C20(H20A,H20B), C23(H23A,H23B), C25(H25A,H25B),
 C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C55(H55A,H55B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,H61B),
 C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C71(H71A,H71B), C74(H74A,H74B), C76(H76A,H76B), C77(H77A,
 H77B), C79(H79A,H79B), C80(H80A,H80B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C87(H87A,H87B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
  C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B), C98(H98A,H98B), C100(H10A,H10B), C101(H10C,H10D),
 C103(H10E,H10F), C105(H10L,H10M), C106(H10J,H10K), C108(H10N,H10O), C109(H10P,
 H10Q), C112(H11D,H11E), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H),
 C124(H12I,H12J), C126(H12K,H12L), C131(H13F,H13G), C134(H13N,H13O), C135(H13P,
 H13Q), C136(H13R,H13S), C137(H13T,H13U), C138(H13V,H13W), C139(H13X,H13Y),
 C142(H14A,H14B), C144(H14Q,H14R), C145(H14F,H14G), C150(H15A,H15B), C152(H15F,
 H15G), C155(H15Q,H15R), C156(H15S,H15T), C157(H15U,H15V), C158(H15W,H15X),
 C160(H16C,H16D), C169(H16E,H16F), C170(H17A,H17B), C171(H17C,H17D), C172(H17E,
 H17F), C173(H17G,H17H), C174(H17I,H17J), C175(H17K,H17L), C176(H17M,H17N),
 C177(H17O,H17P), C178(H17Q,H17R), C179(H17S,H17T), C180(H18A,H18B), C181(H18C,
 H18D), C182(H18E,H18F), C183(H18G,H18H), C184(H18I,H18J)
7.b Idealised Me refined as rotating group:
 C14(H14N,H14O,H14P), C15(H15K,H15L,H15M), C19(H19A,H19B,H19C), C35(H35A,H35B,
 H35C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C65(H65A,H65B,
 H65C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C99(H99A,H99B,H99C),
 C104(H10G,H10H,H10I), C111(H11A,H11B,H11C), C113(H11F,H11G,H11H), C114(H11I,
 H11J,H11K), C115(H11L,H11M,H11N), C116(H11O,H11P,H11Q), C118(H11R,H11S,H11T),
 C129(H12M,H12N,H12O), C130(H13C,H13D,H13E), C132(H13H,H13I,H13J), C133(H13K,
 H13L,H13M), C143(H14C,H14D,H14E), C148(H14H,H14I,H14J), C149(H14K,H14L,H14M),
 C151(H15C,H15D,H15E), C153(H15H,H15I,H15J), C154(H15N,H15O,H15P), C159(H15Y,H,
 HA)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 792Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.25[C4H8O], 0.25[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.812
_oxdiff_exptl_absorpt_empirical_full_min 0.262
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Ba1 Ba 0.295580 1.138256 0.057378 0.0304(2) Uani 1 1 d . . . . .
Ba2 Ba 0.67261(4) 1.12068(3) 0.41291(7) 0.0410(3) Uani 1 1 d . . . . .
Ba3 Ba 0.67869(5) 1.61788(3) 0.38594(8) 0.0509(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40909(8) 1.08492(6) -0.12426(12) 0.0301(5) Uani 1 1 d . . . . .
Fe2 Fe 0.15336(9) 1.06478(7) -0.05846(13) 0.0343(6) Uani 1 1 d . . . . .
Fe3 Fe 0.86849(10) 1.68669(8) 0.27583(13) 0.0420(7) Uani 1 1 d . . . . .
Fe4 Fe 0.85055(10) 1.43709(8) 0.36237(14) 0.0414(6) Uani 1 1 d D . . . .
Fe5 Fe 0.59940(10) 1.71191(8) 0.25178(15) 0.0440(7) Uani 1 1 d . U . . .
Fe6 Fe 0.86382(10) 1.18408(8) 0.53501(14) 0.0445(7) Uani 1 1 d . . . . .
Fe7 Fe 0.59618(11) 1.41412(8) 0.43228(15) 0.0448(7) Uani 1 1 d D . . . .
Fe8 Fe 0.59450(11) 1.20445(9) 0.57593(15) 0.0526(8) Uani 1 1 d . . . . .
P1 P 0.34572(18) 1.12051(12) -0.0990(2) 0.0381(10) Uani 1 1 d . . . . .
P2 P 0.33136(17) 1.07950(14) -0.1633(2) 0.0391(11) Uani 1 1 d . . . . .
P3 P 0.38522(19) 1.09884(13) -0.0192(2) 0.0400(11) Uani 1 1 d . . . . .
P4 P 0.32331(19) 1.03633(13) -0.1022(3) 0.0461(12) Uani 1 1 d . . . . .
P5 P 0.38685(19) 1.04725(14) -0.0444(3) 0.0447(12) Uani 1 1 d . . . . .
P6 P 0.8342(2) 1.1872(2) 0.6421(3) 0.071(2) Uani 1 1 d . . . . .
P7 P 0.7979(2) 1.70719(16) 0.3219(3) 0.0532(14) Uani 1 1 d . . . . .
P8 P 0.22555(19) 1.08292(15) -0.0166(3) 0.0482(13) Uani 1 1 d . . . . .
P9 P 0.6778(2) 1.72508(16) 0.2220(3) 0.0498(13) Uani 1 1 d . . . . .
P10 P 0.6741(2) 1.21919(18) 0.5969(3) 0.0569(16) Uani 1 1 d . . . . .
P11 P 0.7803(2) 1.41310(17) 0.3305(3) 0.0568(16) Uani 1 1 d D . . . .
P12 P 0.6559(2) 1.73865(19) 0.3193(3) 0.0617(16) Uani 1 1 d . . . . .
P13 P 0.6972(2) 1.67360(16) 0.2229(3) 0.0521(14) Uani 1 1 d . . . . .
P14 P 0.7606(2) 1.66285(15) 0.2878(3) 0.0499(13) Uani 1 1 d . . . . .
P15 P 0.8203(2) 1.64879(16) 0.2246(3) 0.0518(14) Uani 1 1 d . . . . .
P16 P 0.7552(2) 1.15889(16) 0.5237(3) 0.0495(13) Uani 1 1 d . . . . .
P17 P 0.7925(2) 1.20442(16) 0.4913(3) 0.0508(14) Uani 1 1 d . . . . .
P18 P 0.2026(2) 1.10496(18) -0.1063(4) 0.071(2) Uani 1 1 d . . . . .
P19 P 0.8152(2) 1.14487(19) 0.5842(3) 0.0600(16) Uani 1 1 d . . . . .
P20 P 0.8243(2) 1.73138(17) 0.2361(3) 0.0580(15) Uani 1 1 d . . . . .
P21 P 0.2586(2) 1.03515(14) -0.0401(3) 0.0494(13) Uani 1 1 d . . . . .
P22 P 0.6307(2) 1.66099(17) 0.2708(4) 0.0624(16) Uani 1 1 d . . . . .
P23 P 0.8198(2) 1.22779(17) 0.5785(3) 0.0602(16) Uani 1 1 d . . . . .
P24 P 0.6262(2) 1.15386(17) 0.5505(3) 0.0594(15) Uani 1 1 d . . . . .
P25 P 0.1981(2) 1.02259(18) -0.1035(4) 0.072(2) Uani 1 1 d . . . . .
P26 P 0.1841(3) 1.0639(3) -0.1647(3) 0.089(3) Uani 1 1 d . . . . .
P27 P 0.6117(3) 1.1875(2) 0.4704(3) 0.080(2) Uani 1 1 d . . . . .
P28 P 0.6940(2) 1.16736(19) 0.5922(3) 0.0598(16) Uani 1 1 d . . . . .
P29 P 0.6225(3) 1.6951(2) 0.3563(3) 0.072(2) Uani 1 1 d . . . . .
P30 P 0.6564(2) 1.37599(17) 0.4122(3) 0.0558(14) Uani 1 1 d D . . . .
P31 P 0.8381(2) 1.6917(2) 0.1692(3) 0.0608(16) Uani 1 1 d . . . . .
P32 P 0.6469(3) 1.2320(2) 0.5015(4) 0.080(2) Uani 1 1 d . . . . .
P33 P 0.7451(4) 1.4620(3) 0.3412(6) 0.054(3) Uani 0.580(8) 1 d D U P A 1
P34 P 0.6717(4) 1.4205(3) 0.4698(6) 0.050(2) Uani 0.580(8) 1 d D U P A 1
P35 P 0.8040(3) 1.47740(19) 0.4124(5) 0.084(2) Uani 1 1 d D U . . .
P36 P 0.6169(5) 1.3982(3) 0.3295(6) 0.060(3) Uani 0.580(8) 1 d D U P A 1
P37 P 0.6155(3) 1.4509(2) 0.3491(6) 0.056(3) Uani 0.580(8) 1 d D U P A 1
O1 O 0.3648(5) 1.1454(4) 0.1516(7) 0.045(3) Uani 1 1 d . U . . .
P38 P 0.6793(3) 1.4631(2) 0.4033(6) 0.052(2) Uani 0.580(8) 1 d D U P A 1
O2 O 0.2340(5) 1.1855(3) 0.0080(7) 0.047(3) Uani 1 1 d . U . . .
O3 O 0.2452(5) 1.1639(3) 0.1621(7) 0.046(3) Uani 1 1 d . U . . .
C1 C 0.4662(6) 1.0580(5) -0.1634(9) 0.038(3) Uani 1 1 d . U . . .
O4 O 0.6978(6) 1.0792(4) 0.3136(6) 0.061(3) Uani 1 1 d . U . . .
O5 O 0.7230(7) 1.6520(5) 0.4828(9) 0.076(4) Uani 1 1 d . U . . .
O6 O 0.7207(6) 1.1611(5) 0.3330(9) 0.066(4) Uani 1 1 d . U . . .
O7 O 0.6381(6) 1.3495(5) 0.1620(7) 0.067(4) Uani 1 1 d . U . . .
O8 O 0.6535(7) 1.3017(5) 0.2867(8) 0.069(4) Uani 1 1 d . U . . .
O9 O 0.6011(5) 1.1318(4) 0.3200(7) 0.052(3) Uani 1 1 d . U . . .
O10 O 0.6040(7) 1.6272(5) 0.4699(9) 0.078(4) Uani 1 1 d . U . . .
O11 O 0.5948(6) 1.0788(4) 0.4356(8) 0.058(3) Uani 1 1 d . U . . .
C2 C 0.2487(8) 1.1928(5) 0.2634(10) 0.046(4) Uani 1 1 d . U . . .
H2A H 0.245268 1.215317 0.281845 0.056 Uiso 1 1 calc R U . . .
H2B H 0.271972 1.180014 0.290229 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4831(6) 1.0821(5) -0.1157(9) 0.038(3) Uani 1 1 d . U . . .
C4 C 0.6966(10) 1.0585(7) 0.5382(12) 0.072(5) Uani 1 1 d . U . . .
H4A H 0.686875 1.035012 0.533856 0.087 Uiso 1 1 calc R U . . .
H4B H 0.668453 1.071249 0.554211 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4451(6) 1.1091(5) -0.2008(9) 0.040(3) Uani 1 1 d . U . . .
O12 O 0.7668(6) 1.3117(5) 0.3164(11) 0.080(5) Uani 1 1 d . U . . .
O13 O 0.7091(6) 1.4107(5) 0.1746(8) 0.070(4) Uani 1 1 d . U . . .
C6 C 0.4126(7) 1.1584(6) 0.1430(10) 0.049(4) Uani 1 1 d . U . . .
H6A H 0.416445 1.167879 0.098454 0.058 Uiso 1 1 calc R U . . .
H6B H 0.437016 1.140766 0.149160 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3636(8) 1.1410(6) 0.2217(10) 0.053(4) Uani 1 1 d . U . . .
H7A H 0.380943 1.120542 0.233883 0.064 Uiso 1 1 calc R U . . .
H7B H 0.329731 1.138950 0.236738 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9311(8) 1.6609(6) 0.2668(10) 0.054(4) Uani 1 1 d . U . . .
C9 C 0.5667(8) 1.2264(6) 0.6605(11) 0.058(4) Uani 1 1 d . U . . .
C10 C 0.9242(8) 1.4427(7) 0.3835(13) 0.061(4) Uani 1 1 d . U . . .
C11 C 0.4696(6) 1.1132(5) -0.1397(9) 0.039(3) Uani 1 1 d . U . . .
O14 O 0.6069(9) 1.5756(5) 0.3386(11) 0.101(6) Uani 1 1 d . U . . .
C12 C 0.1992(8) 1.1749(6) 0.2577(10) 0.054(4) Uani 1 1 d . U . . .
H12A H 0.190724 1.163104 0.298845 0.065 Uiso 1 1 calc R U . . .
H12B H 0.172960 1.190372 0.245950 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5337(8) 1.1644(7) 0.3030(11) 0.062(4) Uani 1 1 d . U . . .
H13A H 0.522830 1.166730 0.349201 0.074 Uiso 1 1 calc R U . . .
H13B H 0.519386 1.182225 0.276078 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4256(7) 1.1363(6) -0.2422(11) 0.054(5) Uani 1 1 d . U . . .
H14N H 0.403848 1.127061 -0.275414 0.081 Uiso 1 1 calc R U . . .
H14O H 0.452287 1.147806 -0.263972 0.081 Uiso 1 1 calc R U . . .
H14P H 0.407844 1.151901 -0.214379 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4254(9) 1.0612(6) -0.2751(11) 0.057(5) Uani 1 1 d . U . . .
H15K H 0.419802 1.037518 -0.268269 0.085 Uiso 1 1 calc R U . . .
H15L H 0.448888 1.064263 -0.310605 0.085 Uiso 1 1 calc R U . . .
H15M H 0.395002 1.071995 -0.286892 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3864(8) 1.1696(6) 0.2539(10) 0.051(4) Uani 1 1 d . U . . .
H16A H 0.406929 1.162565 0.291229 0.061 Uiso 1 1 calc R U . . .
H16B H 0.361946 1.185508 0.269917 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9081(8) 1.4670(7) 0.3381(14) 0.064(4) Uani 1 1 d . U . . .
C18 C 0.8916(8) 1.4520(7) 0.2782(13) 0.062(4) Uani 1 1 d . U . . .
C19 C 0.0579(8) 1.0580(7) -0.1461(11) 0.061(6) Uani 1 1 d . U . . .
H19A H 0.058799 1.079570 -0.168113 0.091 Uiso 1 1 calc R U . . .
H19B H 0.024266 1.050862 -0.141339 0.091 Uiso 1 1 calc R U . . .
H19C H 0.075616 1.041789 -0.172474 0.091 Uiso 1 1 calc R U . . .
C20 C 0.1878(8) 1.2034(6) -0.0793(11) 0.057(4) Uani 1 1 d . U . . .
H20A H 0.186905 1.222160 -0.110545 0.069 Uiso 1 1 calc R U . . .
H20B H 0.172680 1.183905 -0.100328 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5252(8) 1.1884(7) 0.6015(11) 0.060(4) Uani 1 1 d . U . . .
O15 O 0.7615(8) 1.3320(5) 0.1583(10) 0.097(6) Uani 1 1 d . U . . .
C22 C 0.9042(8) 1.1884(8) 0.4492(11) 0.065(4) Uani 1 1 d . U . . .
C23 C 0.4182(8) 1.1852(6) 0.1956(10) 0.052(4) Uani 1 1 d . U . . .
H23A H 0.405039 1.206668 0.180662 0.062 Uiso 1 1 calc R U . . .
H23B H 0.452313 1.188060 0.208902 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5517(8) 1.1943(6) 0.6595(9) 0.057(4) Uani 1 1 d . U . . .
C25 C 0.4116(10) 1.2298(6) -0.0086(13) 0.066(5) Uani 1 1 d . U . . .
H25A H 0.439911 1.224750 0.019307 0.080 Uiso 1 1 calc R U . . .
H25B H 0.422552 1.241252 -0.049001 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5352(8) 1.6936(6) 0.2105(11) 0.054(4) Uani 1 1 d . U . . .
C27 C 0.1924(9) 1.2002(6) 0.0367(11) 0.059(4) Uani 1 1 d . U . . .
H27A H 0.201739 1.218888 0.065576 0.071 Uiso 1 1 calc R U . . .
H27B H 0.174504 1.183798 0.063349 0.071 Uiso 1 1 calc R U . . .
C28 C 0.9109(7) 1.6868(7) 0.3630(10) 0.053(4) Uani 1 1 d . U . . .
C29 C 0.2382(8) 1.1960(6) -0.0590(10) 0.051(4) Uani 1 1 d . U . . .
H29A H 0.252114 1.178199 -0.086628 0.062 Uiso 1 1 calc R U . . .
H29B H 0.258777 1.215882 -0.062615 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9434(8) 1.6932(7) 0.2570(11) 0.059(4) Uani 1 1 d . U . . .
C31 C 0.3832(9) 1.1984(6) -0.0252(12) 0.057(4) Uani 1 1 d . U . . .
H31A H 0.368714 1.200249 -0.069592 0.069 Uiso 1 1 calc R U . . .
H31B H 0.404680 1.178906 -0.024337 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6689(11) 1.4326(8) 0.1621(14) 0.082(5) Uani 1 1 d . U . . .
H32A H 0.654897 1.427951 0.118254 0.098 Uiso 1 1 calc R U . . .
H32B H 0.643550 1.429364 0.195749 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7429(12) 1.3012(8) 0.1272(15) 0.096(6) Uani 1 1 d . U . . .
H33A H 0.707294 1.300128 0.129448 0.115 Uiso 1 1 calc R U . . .
H33B H 0.756641 1.281294 0.148570 0.115 Uiso 1 1 calc R U . . .
C34 C 0.9051(8) 1.1537(8) 0.4722(11) 0.063(4) Uani 1 1 d . U . . .
C35 C 0.5740(12) 1.4395(8) 0.5809(13) 0.085(8) Uani 1 1 d . U . . .
H35A H 0.594512 1.423879 0.604884 0.128 Uiso 1 1 calc R U . . .
H35B H 0.546172 1.445450 0.608111 0.128 Uiso 1 1 calc R U . . .
H35C H 0.592589 1.459431 0.570453 0.128 Uiso 1 1 calc R U . . .
C36 C 0.9372(7) 1.1919(7) 0.5517(10) 0.058(4) Uani 1 1 d . U . . .
C37 C 0.0883(7) 1.0909(5) -0.0508(10) 0.043(3) Uani 1 1 d . U . . .
C38 C 0.5909(9) 1.0444(6) 0.4394(12) 0.061(4) Uani 1 1 d . U . . .
H38A H 0.622855 1.034223 0.447294 0.073 Uiso 1 1 calc R U . . .
H38B H 0.577498 1.035303 0.397934 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2632(7) 1.1935(5) 0.1902(9) 0.043(4) Uani 1 1 d . U . . .
H39A H 0.248921 1.213032 0.168061 0.052 Uiso 1 1 calc R U . . .
H39B H 0.298726 1.194633 0.185640 0.052 Uiso 1 1 calc R U . . .
O16 O 0.6896(10) 1.5684(6) 0.4757(11) 0.108(6) Uani 1 1 d . U . . .
C40 C 0.4756(8) 1.0216(5) -0.1605(11) 0.049(5) Uani 1 1 d . U . . .
H40A H 0.475455 1.014315 -0.114521 0.074 Uiso 1 1 calc R U . . .
H40B H 0.507046 1.016787 -0.180241 0.074 Uiso 1 1 calc R U . . .
H40C H 0.450301 1.009863 -0.184836 0.074 Uiso 1 1 calc R U . . .
O17 O 0.7119(6) 1.0707(4) 0.4777(8) 0.063(4) Uani 1 1 d . U . . .
C41 C 0.0797(6) 1.0607(5) -0.0823(9) 0.037(3) Uani 1 1 d . U . . .
C42 C 0.8977(8) 1.4173(7) 0.2879(13) 0.063(4) Uani 1 1 d . U . . .
C43 C 0.5372(9) 1.0709(6) 0.5173(12) 0.058(4) Uani 1 1 d . U . . .
H43A H 0.553693 1.079338 0.557090 0.070 Uiso 1 1 calc R U . . .
H43B H 0.501961 1.070248 0.525584 0.070 Uiso 1 1 calc R U . . .
C44 C 0.1626(9) 1.2119(7) -0.0177(11) 0.062(4) Uani 1 1 d . U . . .
H44A H 0.158119 1.236168 -0.014629 0.074 Uiso 1 1 calc R U . . .
H44B H 0.130539 1.201242 -0.016366 0.074 Uiso 1 1 calc R U . . .
O18 O 0.7235(11) 1.5713(7) 0.3080(15) 0.122(7) Uani 1 1 d . U . . .
C45 C 0.5907(8) 1.1640(6) 0.2978(10) 0.056(4) Uani 1 1 d . U . . .
H45A H 0.601585 1.167424 0.251887 0.068 Uiso 1 1 calc R U . . .
H45B H 0.605463 1.181000 0.326454 0.068 Uiso 1 1 calc R U . . .
C46 C 0.9109(8) 1.6572(6) 0.3317(10) 0.052(4) Uani 1 1 d . U . . .
C47 C 0.8886(9) 1.1977(8) 0.3814(11) 0.075(7) Uani 1 1 d . U . . .
H47A H 0.874906 1.178375 0.359315 0.112 Uiso 1 1 calc R U . . .
H47B H 0.916491 1.205781 0.356499 0.112 Uiso 1 1 calc R U . . .
H47C H 0.864175 1.215211 0.384013 0.112 Uiso 1 1 calc R U . . .
C48 C 0.9361(10) 1.1286(7) 0.5817(12) 0.073(7) Uani 1 1 d . U . . .
H48A H 0.935592 1.136172 0.627533 0.110 Uiso 1 1 calc R U . . .
H48B H 0.967613 1.118761 0.571932 0.110 Uiso 1 1 calc R U . . .
H48C H 0.910767 1.112035 0.575137 0.110 Uiso 1 1 calc R U . . .
C49 C 0.5568(11) 1.2786(8) 0.5863(16) 0.089(8) Uani 1 1 d . U . . .
H49A H 0.580888 1.288736 0.615385 0.134 Uiso 1 1 calc R U . . .
H49B H 0.526070 1.290364 0.590887 0.134 Uiso 1 1 calc R U . . .
H49C H 0.567904 1.280099 0.540617 0.134 Uiso 1 1 calc R U . . .
C50 C 0.9603(8) 1.2043(8) 0.6137(12) 0.071(6) Uani 1 1 d . U . . .
H50A H 0.949660 1.227055 0.622072 0.106 Uiso 1 1 calc R U . . .
H50B H 0.995470 1.203925 0.608763 0.106 Uiso 1 1 calc R U . . .
H50C H 0.950877 1.190205 0.650659 0.106 Uiso 1 1 calc R U . . .
C51 C 0.9335(10) 1.2452(8) 0.4890(14) 0.077(7) Uani 1 1 d . U . . .
H51A H 0.911124 1.253374 0.455337 0.115 Uiso 1 1 calc R U . . .
H51B H 0.966755 1.248547 0.474087 0.115 Uiso 1 1 calc R U . . .
H51C H 0.928284 1.257406 0.530086 0.115 Uiso 1 1 calc R U . . .
C52 C 0.5415(7) 1.7453(6) 0.2554(11) 0.053(4) Uani 1 1 d . U . . .
C53 C 0.8949(9) 1.6246(7) 0.3643(12) 0.071(7) Uani 1 1 d . U . . .
H53A H 0.865227 1.628313 0.389324 0.106 Uiso 1 1 calc R U . . .
H53B H 0.920367 1.616820 0.393968 0.106 Uiso 1 1 calc R U . . .
H53C H 0.889069 1.607904 0.330229 0.106 Uiso 1 1 calc R U . . .
C54 C 0.9277(8) 1.1567(7) 0.5378(11) 0.063(4) Uani 1 1 d . U . . .
C55 C 0.6863(12) 1.4644(8) 0.1645(16) 0.088(6) Uani 1 1 d . U . . .
H55A H 0.683984 1.473264 0.209779 0.106 Uiso 1 1 calc R U . . .
H55B H 0.667653 1.478889 0.134641 0.106 Uiso 1 1 calc R U . . .
C56 C 0.5216(10) 1.3551(7) 0.403(2) 0.095(8) Uani 1 1 d . U . . .
H56A H 0.538497 1.353234 0.360655 0.142 Uiso 1 1 calc R U . . .
H56B H 0.486694 1.354052 0.395380 0.142 Uiso 1 1 calc R U . . .
H56C H 0.531404 1.336953 0.431759 0.142 Uiso 1 1 calc R U . . .
C57 C 0.7294(11) 1.6871(8) 0.4842(14) 0.088(5) Uani 1 1 d . U . . .
H57A H 0.699979 1.698013 0.501355 0.105 Uiso 1 1 calc R U . . .
H57B H 0.735881 1.695591 0.439423 0.105 Uiso 1 1 calc R U . . .
C58 C 0.9433(10) 1.6334(8) 0.2184(11) 0.074(7) Uani 1 1 d . U . . .
H58A H 0.918178 1.616346 0.220133 0.111 Uiso 1 1 calc R U . . .
H58B H 0.974465 1.623569 0.230160 0.111 Uiso 1 1 calc R U . . .
H58C H 0.945088 1.642472 0.173779 0.111 Uiso 1 1 calc R U . . .
C59 C 0.9250(8) 1.2102(7) 0.5001(11) 0.063(4) Uani 1 1 d . U . . .
C60 C 0.7005(10) 1.0439(6) 0.3145(11) 0.069(5) Uani 1 1 d . U . . .
H60A H 0.691734 1.035277 0.358545 0.082 Uiso 1 1 calc R U . . .
H60B H 0.733577 1.036390 0.303764 0.082 Uiso 1 1 calc R U . . .
C61 C 0.8120(12) 1.3189(9) 0.0679(16) 0.103(7) Uani 1 1 d . U . . .
H61A H 0.835142 1.301294 0.080131 0.124 Uiso 1 1 calc R U . . .
H61B H 0.823822 1.330274 0.027898 0.124 Uiso 1 1 calc R U . . .
C62 C 0.5692(12) 1.3623(7) 0.5443(17) 0.094(8) Uani 1 1 d . U . . .
H62A H 0.552664 1.341261 0.535889 0.141 Uiso 1 1 calc R U . . .
H62B H 0.562474 1.369475 0.589432 0.141 Uiso 1 1 calc R U . . .
H62C H 0.604018 1.359286 0.538655 0.141 Uiso 1 1 calc R U . . .
C63 C 0.5222(8) 1.1324(6) 0.2772(11) 0.061(4) Uani 1 1 d . U . . .
H63A H 0.513368 1.134007 0.230133 0.073 Uiso 1 1 calc R U . . .
H63B H 0.494824 1.122555 0.301575 0.073 Uiso 1 1 calc R U . . .
C64 C 0.7626(10) 1.2992(8) 0.3829(17) 0.084(5) Uani 1 1 d . U . . .
H64A H 0.748320 1.276756 0.382624 0.101 Uiso 1 1 calc R U . . .
H64B H 0.741583 1.313853 0.409416 0.101 Uiso 1 1 calc R U . . .
C65 C 0.8987(10) 1.6955(8) 0.4310(12) 0.077(7) Uani 1 1 d . U . . .
H65A H 0.888595 1.718715 0.432918 0.115 Uiso 1 1 calc R U . . .
H65B H 0.926962 1.692252 0.459142 0.115 Uiso 1 1 calc R U . . .
H65C H 0.872244 1.681382 0.446375 0.115 Uiso 1 1 calc R U . . .
C66 C 0.7139(9) 1.1951(7) 0.3215(13) 0.071(5) Uani 1 1 d . U . . .
H66A H 0.711823 1.207376 0.363570 0.085 Uiso 1 1 calc R U . . .
H66B H 0.683992 1.198994 0.296064 0.085 Uiso 1 1 calc R U . . .
C67 C 0.5684(8) 1.1109(6) 0.2859(10) 0.057(4) Uani 1 1 d . U . . .
H67A H 0.561370 1.090750 0.311828 0.069 Uiso 1 1 calc R U . . .
H67B H 0.581734 1.104264 0.242621 0.069 Uiso 1 1 calc R U . . .
C68 C 0.2105(8) 1.1506(6) 0.2012(11) 0.055(4) Uani 1 1 d . U . . .
H68A H 0.221731 1.129308 0.219473 0.066 Uiso 1 1 calc R U . . .
H68B H 0.180912 1.146495 0.175163 0.066 Uiso 1 1 calc R U . . .
C69 C 0.7447(17) 1.5686(12) 0.198(2) 0.133(8) Uani 1 1 d . U . . .
H69A H 0.750781 1.591645 0.183549 0.159 Uiso 1 1 calc R U . . .
H69B H 0.739162 1.554984 0.157730 0.159 Uiso 1 1 calc R U . . .
C70 C 0.5638(8) 1.7159(6) 0.1668(10) 0.055(3) Uani 1 1 d . U . . .
C71 C 0.7713(11) 1.6939(9) 0.5284(15) 0.090(6) Uani 1 1 d . U . . .
H71A H 0.760554 1.704115 0.570155 0.108 Uiso 1 1 calc R U . . .
H71B H 0.794825 1.708792 0.506757 0.108 Uiso 1 1 calc R U . . .
C72 C 0.4990(12) 1.1572(8) 0.5810(15) 0.090(8) Uani 1 1 d . U . . .
H72A H 0.495134 1.156916 0.533053 0.134 Uiso 1 1 calc R U . . .
H72B H 0.467121 1.156556 0.601896 0.134 Uiso 1 1 calc R U . . .
H72C H 0.517684 1.137801 0.594747 0.134 Uiso 1 1 calc R U . . .
C73 C 0.8884(11) 1.1263(8) 0.4326(14) 0.086(8) Uani 1 1 d . U . . .
H73A H 0.871155 1.110478 0.460502 0.129 Uiso 1 1 calc R U . . .
H73B H 0.916144 1.115321 0.412107 0.129 Uiso 1 1 calc R U . . .
H73C H 0.866664 1.134471 0.398202 0.129 Uiso 1 1 calc R U . . .
C74 C 0.7508(11) 1.6407(8) 0.5375(14) 0.088(5) Uani 1 1 d . U . . .
H74A H 0.732245 1.643586 0.578694 0.105 Uiso 1 1 calc R U . . .
H74B H 0.758370 1.616958 0.532239 0.105 Uiso 1 1 calc R U . . .
C75 C 0.5229(8) 1.2189(7) 0.5627(12) 0.065(4) Uani 1 1 d . U . . .
C76 C 0.6650(12) 1.0317(7) 0.2631(13) 0.077(5) Uani 1 1 d . U . . .
H76A H 0.675229 1.010100 0.244882 0.093 Uiso 1 1 calc R U . . .
H76B H 0.632239 1.029378 0.282005 0.093 Uiso 1 1 calc R U . . .
C77 C 0.7845(11) 1.1752(9) 0.2695(16) 0.087(6) Uani 1 1 d . U . . .
H77A H 0.776807 1.166815 0.224929 0.105 Uiso 1 1 calc R U . . .
H77B H 0.819863 1.178208 0.272543 0.105 Uiso 1 1 calc R U . . .
C78 C 0.5239(11) 1.4201(7) 0.4105(18) 0.083(5) Uani 1 1 d . U . . .
C79 C 0.6507(11) 1.2713(7) 0.2415(13) 0.077(5) Uani 1 1 d . U . . .
H79A H 0.651339 1.277844 0.194597 0.092 Uiso 1 1 calc R U . . .
H79B H 0.677761 1.255897 0.250141 0.092 Uiso 1 1 calc R U . . .
C80 C 0.8156(10) 1.2982(9) 0.4133(18) 0.090(6) Uani 1 1 d . U . . .
H80A H 0.825632 1.319965 0.430786 0.108 Uiso 1 1 calc R U . . .
H80B H 0.818731 1.281194 0.448085 0.108 Uiso 1 1 calc R U . . .
C81 C 0.5883(9) 1.7772(6) 0.1640(11) 0.066(6) Uani 1 1 d . U . . .
H81A H 0.563121 1.792699 0.149872 0.099 Uiso 1 1 calc R U . . .
H81B H 0.607231 1.770217 0.125819 0.099 Uiso 1 1 calc R U . . .
H81C H 0.609461 1.788135 0.195949 0.099 Uiso 1 1 calc R U . . .
C82 C 0.9346(10) 1.7474(8) 0.3335(15) 0.080(7) Uani 1 1 d . U . . .
H82A H 0.932955 1.760021 0.292394 0.120 Uiso 1 1 calc R U . . .
H82B H 0.965974 1.751044 0.354464 0.120 Uiso 1 1 calc R U . . .
H82C H 0.908861 1.754830 0.363196 0.120 Uiso 1 1 calc R U . . .
C83 C 0.6948(10) 1.0866(7) 0.2418(10) 0.068(4) Uani 1 1 d . U . . .
H83A H 0.727431 1.087829 0.222225 0.081 Uiso 1 1 calc R U . . .
H83B H 0.678075 1.107873 0.234247 0.081 Uiso 1 1 calc R U . . .
C84 C 0.6022(14) 1.5431(8) 0.3511(16) 0.108(7) Uani 1 1 d D U . . .
H84A H 0.583877 1.539606 0.392409 0.129 Uiso 1 1 calc R U . . .
H84B H 0.634302 1.532654 0.355875 0.129 Uiso 1 1 calc R U . . .
C85 C 0.7478(11) 1.4290(7) 0.1519(13) 0.077(5) Uani 1 1 d . U . . .
H85A H 0.774625 1.426308 0.183714 0.092 Uiso 1 1 calc R U . . .
H85B H 0.758580 1.419080 0.109825 0.092 Uiso 1 1 calc R U . . .
C86 C 0.9669(10) 1.7111(9) 0.2025(11) 0.079(7) Uani 1 1 d . U . . .
H86A H 0.986198 1.695521 0.176447 0.119 Uiso 1 1 calc R U . . .
H86B H 0.987952 1.728326 0.220384 0.119 Uiso 1 1 calc R U . . .
H86C H 0.942266 1.721168 0.174398 0.119 Uiso 1 1 calc R U . . .
C87 C 0.8053(12) 1.3420(9) 0.1214(17) 0.103(6) Uani 1 1 d . U . . .
H87A H 0.801245 1.364693 0.103962 0.124 Uiso 1 1 calc R U . . .
H87B H 0.833723 1.341745 0.150838 0.124 Uiso 1 1 calc R U . . .
C88 C 0.4962(14) 1.4271(9) 0.346(2) 0.118(10) Uani 1 1 d . U . . .
H88A H 0.518698 1.435742 0.312557 0.177 Uiso 1 1 calc R U . . .
H88B H 0.470870 1.443515 0.353858 0.177 Uiso 1 1 calc R U . . .
H88C H 0.481624 1.406630 0.329464 0.177 Uiso 1 1 calc R U . . .
C89 C 0.6066(11) 1.3338(10) 0.0635(14) 0.098(6) Uani 1 1 d . U . . .
H89A H 0.590158 1.345157 0.026680 0.118 Uiso 1 1 calc R U . . .
H89B H 0.621722 1.313426 0.046025 0.118 Uiso 1 1 calc R U . . .
C90 C 0.5643(14) 1.5837(7) 0.2983(19) 0.116(7) Uani 1 1 d D U . . .
H90A H 0.574507 1.597073 0.259917 0.140 Uiso 1 1 calc R U . . .
H90B H 0.541579 1.597205 0.324635 0.140 Uiso 1 1 calc R U . . .
C91 C 0.7220(15) 1.5428(8) 0.4682(15) 0.104(6) Uani 1 1 d . U . . .
H91A H 0.754913 1.551560 0.460457 0.124 Uiso 1 1 calc R U . . .
H91B H 0.712803 1.528737 0.430398 0.124 Uiso 1 1 calc R U . . .
C92 C 0.6660(11) 1.0580(7) 0.2113(11) 0.073(5) Uani 1 1 d . U . . .
H92A H 0.632912 1.065148 0.199983 0.088 Uiso 1 1 calc R U . . .
H92B H 0.682075 1.049775 0.170942 0.088 Uiso 1 1 calc R U . . .
C93 C 0.7604(11) 1.2065(8) 0.2802(16) 0.088(5) Uani 1 1 d . U . . .
H93A H 0.751155 1.217075 0.238141 0.105 Uiso 1 1 calc R U . . .
H93B H 0.780896 1.221936 0.305792 0.105 Uiso 1 1 calc R U . . .
C94 C 0.5882(10) 1.3430(9) 0.1741(12) 0.082(5) Uani 1 1 d . U . . .
H94A H 0.569815 1.363693 0.180489 0.098 Uiso 1 1 calc R U . . .
H94B H 0.583811 1.328589 0.213045 0.098 Uiso 1 1 calc R U . . .
C95 C 0.7015(17) 1.5672(12) 0.242(2) 0.134(8) Uani 1 1 d . U . . .
H95A H 0.678554 1.585282 0.231763 0.161 Uiso 1 1 calc R U . . .
H95B H 0.684546 1.545702 0.237721 0.161 Uiso 1 1 calc R U . . .
C96 C 0.5390(13) 1.5534(7) 0.275(2) 0.122(7) Uani 1 1 d D U . . .
H96A H 0.507920 1.549955 0.297607 0.146 Uiso 1 1 calc R U . . .
H96B H 0.533462 1.553963 0.226518 0.146 Uiso 1 1 calc R U . . .
C97 C 0.6037(11) 1.2559(8) 0.2591(13) 0.080(5) Uani 1 1 d . U . . .
H97A H 0.606584 1.231562 0.261209 0.096 Uiso 1 1 calc R U . . .
H97B H 0.578614 1.261733 0.226361 0.096 Uiso 1 1 calc R U . . .
C98 C 0.8427(11) 1.2891(9) 0.3529(18) 0.098(6) Uani 1 1 d . U . . .
H98A H 0.846467 1.264806 0.350679 0.117 Uiso 1 1 calc R U . . .
H98B H 0.875333 1.299106 0.354405 0.117 Uiso 1 1 calc R U . . .
C99 C 0.4992(11) 1.2253(10) 0.5032(14) 0.095(8) Uani 1 1 d . U . . .
H99A H 0.514224 1.244238 0.481375 0.142 Uiso 1 1 calc R U . . .
H99B H 0.465140 1.230192 0.511987 0.142 Uiso 1 1 calc R U . . .
H99C H 0.501452 1.205806 0.474686 0.142 Uiso 1 1 calc R U . . .
C100 C 0.7411(12) 1.4623(8) 0.1417(16) 0.089(6) Uani 1 1 d . U . . .
H10A H 0.745218 1.468501 0.094987 0.107 Uiso 1 1 calc R U . . .
H10B H 0.762509 1.475911 0.169672 0.107 Uiso 1 1 calc R U . . .
C101 C 0.8149(11) 1.3018(10) 0.2899(19) 0.097(6) Uani 1 1 d . U . . .
H10C H 0.831712 1.320924 0.269812 0.117 Uiso 1 1 calc R U . . .
H10D H 0.811755 1.284064 0.256729 0.117 Uiso 1 1 calc R U . . .
C102 C 0.5338(10) 1.3866(7) 0.4337(17) 0.078(5) Uani 1 1 d . U . . .
C103 C 0.5729(11) 1.3254(10) 0.1114(12) 0.095(6) Uani 1 1 d . U . . .
H10E H 0.572446 1.301205 0.118253 0.114 Uiso 1 1 calc R U . . .
H10F H 0.540284 1.332671 0.097943 0.114 Uiso 1 1 calc R U . . .
C104 C 0.8740(10) 1.4715(8) 0.2211(15) 0.079(7) Uani 1 1 d . U . . .
H10G H 0.838687 1.470436 0.219228 0.119 Uiso 1 1 calc R U . . .
H10H H 0.887516 1.462379 0.180396 0.119 Uiso 1 1 calc R U . . .
H10I H 0.884150 1.494592 0.225868 0.119 Uiso 1 1 calc R U . . .
C105 C 0.7936(12) 1.6591(9) 0.5406(16) 0.094(6) Uani 1 1 d . U . . .
H10L H 0.816687 1.652689 0.505675 0.113 Uiso 1 1 calc R U . . .
H10M H 0.809311 1.657422 0.584179 0.113 Uiso 1 1 calc R U . . .
C106 C 0.7691(10) 1.1522(8) 0.3171(15) 0.084(5) Uani 1 1 d . U . . .
H10J H 0.789903 1.153393 0.356630 0.100 Uiso 1 1 calc R U . . .
H10K H 0.770411 1.129477 0.299238 0.100 Uiso 1 1 calc R U . . .
C107 C 0.5503(9) 1.2438(7) 0.6044(12) 0.066(4) Uani 1 1 d . U . . .
C108 C 0.5751(13) 1.5280(7) 0.2931(17) 0.122(7) Uani 1 1 d D U . . .
H10N H 0.597345 1.523440 0.256028 0.146 Uiso 1 1 calc R U . . .
H10O H 0.559082 1.507085 0.306027 0.146 Uiso 1 1 calc R U . . .
C109 C 0.7765(16) 1.5668(11) 0.307(2) 0.123(7) Uani 1 1 d . U . . .
H10P H 0.786335 1.550055 0.340312 0.147 Uiso 1 1 calc R U . . .
H10Q H 0.793013 1.587866 0.317504 0.147 Uiso 1 1 calc R U . . .
O19 O 0.3463(5) 1.1954(3) 0.0236(7) 0.045(3) Uani 1 1 d . U . . .
C110 C 0.4442(7) 1.0758(5) -0.2145(9) 0.042(3) Uani 1 1 d . U . . .
C111 C 0.1221(8) 1.1081(6) 0.0652(11) 0.061(6) Uani 1 1 d . U . . .
H11A H 0.153441 1.102221 0.084144 0.091 Uiso 1 1 calc R U . . .
H11B H 0.097483 1.107963 0.099804 0.091 Uiso 1 1 calc R U . . .
H11C H 0.123941 1.130136 0.045492 0.091 Uiso 1 1 calc R U . . .
C112 C 0.3387(9) 1.2254(5) 0.0514(12) 0.057(4) Uani 1 1 d . U . . .
H11D H 0.340787 1.223671 0.099862 0.068 Uiso 1 1 calc R U . . .
H11E H 0.306217 1.233647 0.039676 0.068 Uiso 1 1 calc R U . . .
C113 C 0.1306(8) 1.0303(6) 0.0810(11) 0.055(5) Uani 1 1 d . U . . .
H11F H 0.149405 1.011126 0.066340 0.083 Uiso 1 1 calc R U . . .
H11G H 0.102947 1.022727 0.106987 0.083 Uiso 1 1 calc R U . . .
H11H H 0.150978 1.044672 0.108014 0.083 Uiso 1 1 calc R U . . .
C114 C 0.0778(7) 1.1268(5) -0.0763(11) 0.047(5) Uani 1 1 d . U . . .
H11I H 0.107621 1.139778 -0.075327 0.071 Uiso 1 1 calc R U . . .
H11J H 0.053581 1.137239 -0.048073 0.071 Uiso 1 1 calc R U . . .
H11K H 0.065646 1.125711 -0.121573 0.071 Uiso 1 1 calc R U . . .
C115 C 0.0894(8) 0.9983(6) -0.0491(14) 0.061(6) Uani 1 1 d . U . . .
H11L H 0.085192 0.994027 -0.096227 0.092 Uiso 1 1 calc R U . . .
H11M H 0.061172 0.990054 -0.025067 0.092 Uiso 1 1 calc R U . . .
H11N H 0.118413 0.986999 -0.033369 0.092 Uiso 1 1 calc R U . . .
C116 C 0.4816(8) 1.1467(5) -0.1063(11) 0.052(5) Uani 1 1 d . U . . .
H11O H 0.452741 1.160723 -0.105812 0.078 Uiso 1 1 calc R U . . .
H11P H 0.507281 1.157857 -0.131006 0.078 Uiso 1 1 calc R U . . .
H11Q H 0.492408 1.142807 -0.061073 0.078 Uiso 1 1 calc R U . . .
C117 C 0.1091(7) 1.0839(5) 0.0144(9) 0.044(4) Uani 1 1 d . U . . .
C118 C 0.5083(7) 1.0737(6) -0.0521(9) 0.047(5) Uani 1 1 d . U . . .
H11R H 0.511193 1.093718 -0.025063 0.070 Uiso 1 1 calc R U . . .
H11S H 0.540539 1.065018 -0.061599 0.070 Uiso 1 1 calc R U . . .
H11T H 0.489566 1.057072 -0.028178 0.070 Uiso 1 1 calc R U . . .
C119 C 0.1126(6) 1.0495(5) 0.0210(9) 0.040(3) Uani 1 1 d . U . . .
C120 C 0.0944(7) 1.0348(5) -0.0379(9) 0.041(3) Uani 1 1 d . U . . .
C121 C 0.3768(10) 1.2490(6) 0.0262(14) 0.075(5) Uani 1 1 d . U . . .
H12C H 0.362070 1.265632 -0.003394 0.090 Uiso 1 1 calc R U . . .
H12D H 0.392275 1.260737 0.063405 0.090 Uiso 1 1 calc R U . . .
O20 O 0.2956(5) 1.0849(4) 0.1388(7) 0.049(3) Uani 1 1 d . U . . .
C122 C 0.3370(9) 1.0632(5) 0.1467(12) 0.055(4) Uani 1 1 d . U . . .
H12E H 0.350785 1.065201 0.191470 0.066 Uiso 1 1 calc R U . . .
H12F H 0.362374 1.068466 0.114046 0.066 Uiso 1 1 calc R U . . .
C123 C 0.2531(10) 1.0684(6) 0.1693(13) 0.064(4) Uani 1 1 d . U . . .
H12G H 0.223042 1.072876 0.144451 0.077 Uiso 1 1 calc R U . . .
H12H H 0.248690 1.075075 0.215769 0.077 Uiso 1 1 calc R U . . .
C124 C 0.3163(10) 1.0284(7) 0.1351(14) 0.071(5) Uani 1 1 d . U . . .
H12I H 0.314755 1.023136 0.087593 0.085 Uiso 1 1 calc R U . . .
H12J H 0.336019 1.011352 0.157638 0.085 Uiso 1 1 calc R U . . .
C125 C 0.5657(8) 1.7482(6) 0.1948(10) 0.054(4) Uani 1 1 d . U . . .
C126 C 0.2693(10) 1.0304(7) 0.1631(14) 0.072(5) Uani 1 1 d . U . . .
H12K H 0.269266 1.020013 0.207155 0.086 Uiso 1 1 calc R U . . .
H12L H 0.246057 1.018338 0.134975 0.086 Uiso 1 1 calc R U . . .
C127 C 0.5240(8) 1.7150(6) 0.2614(12) 0.058(4) Uani 1 1 d . U . . .
C128 C 0.9280(8) 1.7099(7) 0.3185(10) 0.056(4) Uani 1 1 d . U . . .
C129 C 0.5354(9) 1.7753(7) 0.3029(12) 0.067(6) Uani 1 1 d . U . . .
H12M H 0.554953 1.793897 0.287227 0.100 Uiso 1 1 calc R U . . .
H12N H 0.545904 1.769041 0.347223 0.100 Uiso 1 1 calc R U . . .
H12O H 0.501348 1.781948 0.304244 0.100 Uiso 1 1 calc R U . . .
C130 C 0.4929(10) 1.7044(9) 0.3246(16) 0.089(8) Uani 1 1 d . U . . .
H13C H 0.488162 1.723603 0.353091 0.134 Uiso 1 1 calc R U . . .
H13D H 0.510123 1.687078 0.348889 0.134 Uiso 1 1 calc R U . . .
H13E H 0.461490 1.695895 0.310254 0.134 Uiso 1 1 calc R U . . .
C131 C 0.7894(16) 1.5549(11) 0.237(2) 0.125(8) Uani 1 1 d . U . . .
H13F H 0.791623 1.530552 0.234139 0.151 Uiso 1 1 calc R U . . .
H13G H 0.820035 1.564832 0.221081 0.151 Uiso 1 1 calc R U . . .
C132 C 0.5190(11) 1.6598(7) 0.1996(17) 0.088(8) Uani 1 1 d . U . . .
H13H H 0.535411 1.650623 0.160976 0.132 Uiso 1 1 calc R U . . .
H13I H 0.484056 1.659677 0.192116 0.132 Uiso 1 1 calc R U . . .
H13J H 0.526559 1.646328 0.238309 0.132 Uiso 1 1 calc R U . . .
C133 C 0.5820(11) 1.7058(8) 0.0997(12) 0.085(7) Uani 1 1 d . U . . .
H13K H 0.601985 1.723480 0.081450 0.127 Uiso 1 1 calc R U . . .
H13L H 0.554466 1.701694 0.070510 0.127 Uiso 1 1 calc R U . . .
H13M H 0.601204 1.685540 0.103721 0.127 Uiso 1 1 calc R U . . .
C134 C 0.6686(15) 1.5310(9) 0.5525(17) 0.109(7) Uani 1 1 d . U . . .
H13N H 0.645582 1.515468 0.531792 0.130 Uiso 1 1 calc R U . . .
H13O H 0.665315 1.529489 0.600930 0.130 Uiso 1 1 calc R U . . .
C135 C 0.6069(10) 1.6512(8) 0.5214(14) 0.084(5) Uani 1 1 d D U . . .
H13P H 0.634356 1.666406 0.514297 0.101 Uiso 1 1 calc R U . . .
H13Q H 0.610513 1.640361 0.564761 0.101 Uiso 1 1 calc R U . . .
C136 C 0.6608(16) 1.5626(10) 0.5313(17) 0.115(7) Uani 1 1 d . U . . .
H13R H 0.669169 1.578454 0.566570 0.138 Uiso 1 1 calc R U . . .
H13S H 0.626358 1.565575 0.519969 0.138 Uiso 1 1 calc R U . . .
C137 C 0.5548(12) 1.6250(9) 0.4485(16) 0.095(6) Uani 1 1 d . U . . .
H13T H 0.551794 1.633896 0.403241 0.115 Uiso 1 1 calc R U . . .
H13U H 0.544371 1.601643 0.448058 0.115 Uiso 1 1 calc R U . . .
C138 C 0.5251(11) 1.6435(8) 0.4919(15) 0.096(6) Uani 1 1 d D U . . .
H13V H 0.512742 1.629558 0.528224 0.115 Uiso 1 1 calc R U . . .
H13W H 0.497602 1.653689 0.468410 0.115 Uiso 1 1 calc R U . . .
C139 C 0.7203(14) 1.5234(9) 0.5312(15) 0.107(7) Uani 1 1 d . U . . .
H13X H 0.744228 1.531436 0.563631 0.128 Uiso 1 1 calc R U . . .
H13Y H 0.725270 1.499434 0.523508 0.128 Uiso 1 1 calc R U . . .
C140 C 0.5351(10) 1.4417(7) 0.4588(14) 0.070(5) Uani 1 1 d . U . . .
C141 C 0.5554(10) 1.4225(7) 0.5131(14) 0.072(5) Uani 1 1 d . U . . .
C142 C 0.7602(11) 1.3044(8) 0.0569(15) 0.096(6) Uani 1 1 d . U . . .
H14A H 0.739614 1.319671 0.031211 0.115 Uiso 1 1 calc R U . . .
H14B H 0.761351 1.282639 0.034498 0.115 Uiso 1 1 calc R U . . .
C143 C 0.5290(11) 1.4798(7) 0.4556(16) 0.081(7) Uani 1 1 d . U . . .
H14C H 0.558691 1.489833 0.438666 0.121 Uiso 1 1 calc R U . . .
H14D H 0.522383 1.488392 0.499816 0.121 Uiso 1 1 calc R U . . .
H14E H 0.502041 1.485338 0.426380 0.121 Uiso 1 1 calc R U . . .
C144 C 0.5597(9) 1.6692(7) 0.5168(14) 0.088(6) Uani 1 1 d D U . . .
H14Q H 0.561931 1.688012 0.485715 0.106 Uiso 1 1 calc R U . . .
H14R H 0.549561 1.677614 0.560382 0.106 Uiso 1 1 calc R U . . .
C145 C 0.6439(11) 1.3554(9) 0.0907(11) 0.083(5) Uani 1 1 d . U . . .
H14F H 0.638006 1.378844 0.079301 0.100 Uiso 1 1 calc R U . . .
H14G H 0.676477 1.348920 0.075321 0.100 Uiso 1 1 calc R U . . .
P39 P 0.8208(7) 1.4404(4) 0.4722(7) 0.080(4) Uani 0.580(8) 1 d D U P A 1
P40 P 0.8038(5) 1.3965(3) 0.4211(6) 0.065(3) Uani 0.580(8) 1 d D U P A 1
C146 C 0.5510(10) 1.3884(7) 0.4959(16) 0.076(5) Uani 1 1 d . U . . .
C147 C 0.9146(8) 1.4103(7) 0.3517(13) 0.061(4) Uani 1 1 d . U . . .
C148 C 0.9247(10) 1.3789(7) 0.3784(16) 0.075(7) Uani 1 1 d . U . . .
H14H H 0.912650 1.377873 0.423751 0.113 Uiso 1 1 calc R U . . .
H14I H 0.959589 1.375158 0.378228 0.113 Uiso 1 1 calc R U . . .
H14J H 0.908745 1.361850 0.351961 0.113 Uiso 1 1 calc R U . . .
C149 C 0.9451(9) 1.4472(7) 0.4526(14) 0.069(6) Uani 1 1 d . U . . .
H14K H 0.943869 1.470596 0.464803 0.103 Uiso 1 1 calc R U . . .
H14L H 0.978651 1.439568 0.453154 0.103 Uiso 1 1 calc R U . . .
H14M H 0.926124 1.434214 0.484051 0.103 Uiso 1 1 calc R U . . .
C150 C 0.6291(12) 1.2909(9) 0.3481(14) 0.090(5) Uani 1 1 d . U . . .
H15A H 0.651725 1.278693 0.376865 0.108 Uiso 1 1 calc R U . . .
H15B H 0.616334 1.310197 0.372642 0.108 Uiso 1 1 calc R U . . .
C151 C 0.8835(11) 1.3915(7) 0.2349(14) 0.074(7) Uani 1 1 d . U . . .
H15C H 0.865903 1.373263 0.255739 0.110 Uiso 1 1 calc R U . . .
H15D H 0.912641 1.382930 0.213709 0.110 Uiso 1 1 calc R U . . .
H15E H 0.862829 1.402022 0.201837 0.110 Uiso 1 1 calc R U . . .
C152 C 0.5910(12) 1.2701(8) 0.3267(14) 0.085(5) Uani 1 1 d . U . . .
H15F H 0.560612 1.282920 0.323860 0.102 Uiso 1 1 calc R U . . .
H15G H 0.586210 1.251909 0.358580 0.102 Uiso 1 1 calc R U . . .
C153 C 0.9147(11) 1.5029(7) 0.3519(18) 0.086(8) Uani 1 1 d . U . . .
H15H H 0.893404 1.515775 0.323246 0.128 Uiso 1 1 calc R U . . .
H15I H 0.948304 1.509056 0.343618 0.128 Uiso 1 1 calc R U . . .
H15J H 0.906649 1.507369 0.398033 0.128 Uiso 1 1 calc R U . . .
C154 C 0.5603(10) 1.1672(8) 0.7089(12) 0.079(7) Uani 1 1 d . U . . .
H15N H 0.551475 1.145840 0.689437 0.119 Uiso 1 1 calc R U . . .
H15O H 0.540605 1.171134 0.748133 0.119 Uiso 1 1 calc R U . . .
H15P H 0.594499 1.166838 0.721219 0.119 Uiso 1 1 calc R U . . .
C155 C 0.5560(9) 1.0372(6) 0.4984(12) 0.064(4) Uani 1 1 d . U . . .
H15Q H 0.529296 1.022436 0.484694 0.076 Uiso 1 1 calc R U . . .
H15R H 0.573516 1.026819 0.535433 0.076 Uiso 1 1 calc R U . . .
C156 C 0.7771(11) 1.0526(8) 0.5391(13) 0.077(5) Uani 1 1 d . U . . .
H15S H 0.781527 1.028309 0.538066 0.092 Uiso 1 1 calc R U . . .
H15T H 0.807737 1.062931 0.553178 0.092 Uiso 1 1 calc R U . . .
C157 C 0.5490(9) 1.0921(6) 0.4568(11) 0.058(4) Uani 1 1 d . U . . .
H15U H 0.524153 1.089597 0.422208 0.070 Uiso 1 1 calc R U . . .
H15V H 0.551881 1.115761 0.468678 0.070 Uiso 1 1 calc R U . . .
C158 C 0.7375(11) 1.0616(8) 0.5853(14) 0.080(5) Uani 1 1 d . U . . .
H15W H 0.740937 1.084342 0.602432 0.096 Uiso 1 1 calc R U . . .
H15X H 0.734822 1.045792 0.622354 0.096 Uiso 1 1 calc R U . . .
C159 C 0.5947(8) 1.2398(7) 0.7180(10) 0.068(6) Uani 1 1 d . U . . .
H15Y H 0.593006 1.224190 0.754741 0.102 Uiso 1 1 calc R U . . .
H H 0.580991 1.261073 0.731459 0.102 Uiso 1 1 calc R U . . .
HA H 0.628515 1.242926 0.705105 0.102 Uiso 1 1 calc R U . . .
C160 C 0.7624(10) 1.0653(7) 0.4706(13) 0.073(5) Uani 1 1 d . U . . .
H16C H 0.779431 1.086138 0.459666 0.088 Uiso 1 1 calc R U . . .
H16D H 0.769199 1.048704 0.436112 0.088 Uiso 1 1 calc R U . . .
O23 O 0.639(3) 1.5586(17) 0.004(3) 0.172(13) Uani 0.44(3) 1 d D U P B 1
C169 C 0.670(3) 1.576(2) 0.051(5) 0.171(13) Uani 0.44(3) 1 d D U P B 1
H16E H 0.692332 1.590934 0.027587 0.206 Uiso 0.44(3) 1 calc R U P B 1
H16F H 0.688299 1.560384 0.078029 0.206 Uiso 0.44(3) 1 calc R U P B 1
C170 C 0.635(4) 1.596(2) 0.094(4) 0.171(13) Uani 0.44(3) 1 d D U P B 1
H17A H 0.625188 1.617249 0.072505 0.205 Uiso 0.44(3) 1 calc R U P B 1
H17B H 0.648686 1.601070 0.137784 0.205 Uiso 0.44(3) 1 calc R U P B 1
C171 C 0.592(3) 1.572(2) 0.099(4) 0.171(13) Uani 0.44(3) 1 d D U P B 1
H17C H 0.598376 1.554298 0.131239 0.205 Uiso 0.44(3) 1 calc R U P B 1
H17D H 0.561725 1.583543 0.110621 0.205 Uiso 0.44(3) 1 calc R U P B 1
C172 C 0.590(3) 1.558(2) 0.028(5) 0.172(13) Uani 0.44(3) 1 d D U P B 1
H17E H 0.576906 1.535390 0.028387 0.206 Uiso 0.44(3) 1 calc R U P B 1
H17F H 0.568930 1.572174 0.000294 0.206 Uiso 0.44(3) 1 calc R U P B 1
O24 O 0.597(2) 1.5928(13) 0.040(3) 0.172(13) Uani 0.56(3) 1 d D U P B 2
C173 C 0.581(3) 1.5781(19) 0.101(4) 0.171(13) Uani 0.56(3) 1 d D U P B 2
H17G H 0.549120 1.567900 0.095448 0.206 Uiso 0.56(3) 1 calc R U P B 2
H17H H 0.579416 1.595061 0.135693 0.206 Uiso 0.56(3) 1 calc R U P B 2
C174 C 0.619(3) 1.5517(18) 0.119(3) 0.171(13) Uani 0.56(3) 1 d D U P B 2
H17I H 0.603176 1.532594 0.141222 0.205 Uiso 0.56(3) 1 calc R U P B 2
H17J H 0.643992 1.560844 0.148152 0.205 Uiso 0.56(3) 1 calc R U P B 2
C175 C 0.639(3) 1.5420(14) 0.052(4) 0.171(13) Uani 0.56(3) 1 d D U P B 2
H17K H 0.618418 1.525410 0.029455 0.205 Uiso 0.56(3) 1 calc R U P B 2
H17L H 0.672300 1.533179 0.055443 0.205 Uiso 0.56(3) 1 calc R U P B 2
C176 C 0.638(3) 1.5754(18) 0.015(4) 0.172(13) Uani 0.56(3) 1 d D U P B 2
H17M H 0.668123 1.588003 0.024314 0.206 Uiso 0.56(3) 1 calc R U P B 2
H17N H 0.635544 1.571905 -0.032836 0.206 Uiso 0.56(3) 1 calc R U P B 2
O25 O 0.846(3) 1.0874(15) 0.256(3) 0.183(14) Uani 0.53(3) 1 d D U P C 2
C177 C 0.845(3) 1.058(2) 0.295(3) 0.182(14) Uani 0.53(3) 1 d D U P C 2
H17O H 0.810957 1.050977 0.302179 0.219 Uiso 0.53(3) 1 calc R U P C 2
H17P H 0.860038 1.061854 0.338401 0.219 Uiso 0.53(3) 1 calc R U P C 2
C178 C 0.872(3) 1.0315(14) 0.257(4) 0.182(14) Uani 0.53(3) 1 d D U P C 2
H17Q H 0.850790 1.018838 0.227425 0.219 Uiso 0.53(3) 1 calc R U P C 2
H17R H 0.889218 1.016032 0.286879 0.219 Uiso 0.53(3) 1 calc R U P C 2
C179 C 0.908(2) 1.053(2) 0.218(4) 0.182(14) Uani 0.53(3) 1 d D U P C 2
H17S H 0.935935 1.059829 0.245013 0.219 Uiso 0.53(3) 1 calc R U P C 2
H17T H 0.920657 1.040658 0.178367 0.219 Uiso 0.53(3) 1 calc R U P C 2
C180 C 0.876(3) 1.081(2) 0.199(3) 0.183(14) Uani 0.53(3) 1 d D U P C 2
H18A H 0.895083 1.101287 0.187444 0.220 Uiso 0.53(3) 1 calc R U P C 2
H18B H 0.855344 1.075675 0.160200 0.220 Uiso 0.53(3) 1 calc R U P C 2
O26 O 0.893(3) 1.0648(19) 0.307(2) 0.183(14) Uani 0.47(3) 1 d D U P C 1
C181 C 0.894(4) 1.0932(16) 0.264(4) 0.183(14) Uani 0.47(3) 1 d D U P C 1
H18C H 0.927325 1.097670 0.248830 0.219 Uiso 0.47(3) 1 calc R U P C 1
H18D H 0.881559 1.113053 0.286947 0.219 Uiso 0.47(3) 1 calc R U P C 1
C182 C 0.861(4) 1.083(2) 0.207(4) 0.183(14) Uani 0.47(3) 1 d D U P C 1
H18E H 0.826832 1.087066 0.217172 0.220 Uiso 0.47(3) 1 calc R U P C 1
H18F H 0.869607 1.095823 0.166083 0.220 Uiso 0.47(3) 1 calc R U P C 1
C183 C 0.873(4) 1.047(2) 0.200(3) 0.182(14) Uani 0.47(3) 1 d D U P C 1
H18G H 0.843330 1.032955 0.202031 0.219 Uiso 0.47(3) 1 calc R U P C 1
H18H H 0.889848 1.041945 0.157766 0.219 Uiso 0.47(3) 1 calc R U P C 1
C184 C 0.906(4) 1.0403(19) 0.259(4) 0.183(14) Uani 0.47(3) 1 d D U P C 1
H18I H 0.900620 1.017803 0.276579 0.219 Uiso 0.47(3) 1 calc R U P C 1
H18J H 0.940135 1.042619 0.246178 0.219 Uiso 0.47(3) 1 calc R U P C 1
P41 P 0.7093(4) 1.3943(3) 0.4794(5) 0.044(3) Uani 0.420(8) 1 d . U P A 2
P42 P 0.6493(5) 1.4531(3) 0.3805(7) 0.051(3) Uani 0.420(8) 1 d . U P A 2
P43 P 0.7768(5) 1.4633(3) 0.3349(7) 0.049(3) Uani 0.420(8) 1 d . U P A 2
P44 P 0.6685(5) 1.4380(5) 0.4795(7) 0.048(3) Uani 0.420(8) 1 d . U P A 2
P45 P 0.7803(6) 1.3912(4) 0.4319(6) 0.047(3) Uani 0.420(8) 1 d . U P A 2
P46 P 0.6427(7) 1.4056(4) 0.3355(6) 0.053(4) Uani 0.420(8) 1 d . U P A 2
P47 P 0.8286(8) 1.4263(5) 0.4674(7) 0.057(4) Uani 0.420(8) 1 d . U P A 2
Ba5 Ba 0.70841(4) 1.35690(3) 0.25773(6) 0.0451(3) Uani 1 1 d . U . . .
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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 56 5 0.0354
4 -55 -6 0.0349
-4 14 -28 0.0480
4 -14 28 0.0480
38 -10 3 0.0304
-38 9 -3 0.0227
22 38 14 0.0358
18 50 6 0.0362
29 38 -2 0.0384
7 56 0 0.0352
17 10 -25 0.0472
10 -32 -22 0.0417
-16 -36 19 0.0534
22 -19 22 0.0430
12 27 24 0.0399
38 8 -4 0.0280
28 -32 -12 0.0330
37 15 5 0.0290
26 -10 -21 0.0378
-1 57 -2 0.0352
7 -26 25 0.0448
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
P3 Ba1 P1 36.18(11) . . ?
P8 Ba1 P1 71.73(13) . . ?
P8 Ba1 P3 84.38(13) . . ?
O1 Ba1 P1 112.1(3) . . ?
O1 Ba1 P3 81.6(3) . . ?
O1 Ba1 P8 143.1(3) . . ?
O1 Ba1 O2 128.3(4) . . ?
O1 Ba1 O3 76.9(4) . . ?
O1 Ba1 O19 74.4(4) . . ?
O2 Ba1 P1 93.3(3) . . ?
O2 Ba1 P3 128.6(3) . . ?
O2 Ba1 P8 86.6(3) . . ?
O2 Ba1 O19 69.3(4) . . ?
O3 Ba1 P1 166.0(3) . . ?
O3 Ba1 P3 156.9(3) . . ?
O3 Ba1 P8 107.9(3) . . ?
O3 Ba1 O2 72.9(4) . . ?
O3 Ba1 O19 97.7(4) . . ?
O19 Ba1 P1 75.5(3) . . ?
O19 Ba1 P3 84.6(3) . . ?
O19 Ba1 P8 137.8(3) . . ?
O20 Ba1 P1 112.7(3) . . ?
O20 Ba1 P3 84.5(3) . . ?
O20 Ba1 P8 75.0(3) . . ?
O20 Ba1 O1 69.9(4) . . ?
O20 Ba1 O2 140.7(4) . . ?
O20 Ba1 O3 80.1(4) . . ?
O20 Ba1 O19 143.8(4) . . ?
P24 Ba2 P16 63.05(14) . . ?
P24 Ba2 P27 37.27(18) . . ?
P27 Ba2 P16 75.91(17) . . ?
O4 Ba2 P16 124.9(4) . . ?
O4 Ba2 P24 164.7(4) . . ?
O4 Ba2 P27 151.1(3) . . ?
O4 Ba2 O9 77.2(5) . . ?
O4 Ba2 O11 87.0(5) . . ?
O6 Ba2 P16 78.3(4) . . ?
O6 Ba2 P24 117.0(4) . . ?
O6 Ba2 P27 88.3(4) . . ?
O6 Ba2 O4 78.3(5) . . ?
O6 Ba2 O9 80.9(5) . . ?
O6 Ba2 O11 149.7(5) . . ?
O9 Ba2 P16 144.9(3) . . ?
O9 Ba2 P24 103.2(3) . . ?
O9 Ba2 P27 75.5(3) . . ?
O9 Ba2 O11 70.0(5) . . ?
O11 Ba2 P16 131.1(4) . . ?
O11 Ba2 P24 78.9(3) . . ?
O11 Ba2 P27 92.4(4) . . ?
O17 Ba2 P16 75.7(4) . . ?
O17 Ba2 P24 92.8(4) . . ?
O17 Ba2 P27 129.9(4) . . ?
O17 Ba2 O4 78.0(5) . . ?
O17 Ba2 O6 124.5(5) . . ?
O17 Ba2 O9 139.2(5) . . ?
O17 Ba2 O11 76.8(5) . . ?
P14 Ba3 P29 74.43(14) . . ?
P22 Ba3 P14 64.76(15) . . ?
P22 Ba3 P29 38.18(18) . . ?
O5 Ba3 P14 81.7(4) . . ?
O5 Ba3 P22 116.3(5) . . ?
O5 Ba3 P29 82.7(5) . . ?
O5 Ba3 O10 79.5(6) . . ?
O5 Ba3 O14 152.6(7) . . ?
O5 Ba3 O16 80.6(8) . . ?
O5 Ba3 O18 124.3(8) . . ?
O10 Ba3 P14 140.9(5) . . ?
O10 Ba3 P22 93.8(5) . . ?
O10 Ba3 P29 69.4(5) . . ?
O10 Ba3 O14 76.0(8) . . ?
O10 Ba3 O16 76.5(7) . . ?
O10 Ba3 O18 143.3(7) . . ?
O14 Ba3 P14 125.4(5) . . ?
O14 Ba3 P22 77.6(4) . . ?
O14 Ba3 P29 99.6(5) . . ?
O16 Ba3 P14 133.3(6) . . ?
O16 Ba3 P22 159.1(7) . . ?
O16 Ba3 P29 144.2(5) . . ?
O16 Ba3 O14 82.0(7) . . ?
O16 Ba3 O18 80.4(8) . . ?
O18 Ba3 P14 74.8(6) . . ?
O18 Ba3 P22 98.0(7) . . ?
O18 Ba3 P29 134.7(7) . . ?
O18 Ba3 O14 72.9(9) . . ?
P2 Fe1 P1 55.25(19) . . ?
P2 Fe1 P5 86.0(2) . . ?
P3 Fe1 P1 55.13(18) . . ?
P3 Fe1 P2 94.24(19) . . ?
P3 Fe1 P5 55.5(2) . . ?
P5 Fe1 P1 93.0(2) . . ?
C1 Fe1 P1 169.2(6) . . ?
C1 Fe1 P2 122.0(6) . . ?
C1 Fe1 P3 134.5(6) . . ?
C1 Fe1 P5 97.3(6) . . ?
C1 Fe1 C5 66.2(7) . . ?
C1 Fe1 C110 39.1(7) . . ?
C3 Fe1 P1 140.0(6) . . ?
C3 Fe1 P2 162.4(5) . . ?
C3 Fe1 P3 102.8(5) . . ?
C3 Fe1 P5 99.8(6) . . ?
C3 Fe1 C1 41.0(7) . . ?
C3 Fe1 C5 67.3(7) . . ?
C3 Fe1 C110 66.7(7) . . ?
C5 Fe1 P1 103.6(5) . . ?
C5 Fe1 P2 103.6(5) . . ?
C5 Fe1 P3 135.3(6) . . ?
C5 Fe1 P5 163.5(6) . . ?
C5 Fe1 C110 38.3(8) . . ?
C11 Fe1 P1 107.8(5) . . ?
C11 Fe1 P2 139.7(5) . . ?
C11 Fe1 P3 103.9(6) . . ?
C11 Fe1 P5 133.8(5) . . ?
C11 Fe1 C1 67.1(8) . . ?
C11 Fe1 C3 39.8(7) . . ?
C11 Fe1 C5 40.2(7) . . ?
C11 Fe1 C110 65.7(8) . . ?
C110 Fe1 P1 130.4(6) . . ?
C110 Fe1 P2 96.6(6) . . ?
C110 Fe1 P3 168.7(6) . . ?
C110 Fe1 P5 128.2(6) . . ?
P8 Fe2 P18 54.7(3) . . ?
P8 Fe2 P25 85.1(2) . . ?
P8 Fe2 P26 91.7(3) . . ?
P25 Fe2 P18 92.1(3) . . ?
P25 Fe2 P26 54.6(4) . . ?
P26 Fe2 P18 53.7(4) . . ?
C37 Fe2 P8 124.2(6) . . ?
C37 Fe2 P18 100.5(6) . . ?
C37 Fe2 P25 150.2(6) . . ?
C37 Fe2 P26 113.1(6) . . ?
C37 Fe2 C41 38.9(8) . . ?
C41 Fe2 P8 162.9(6) . . ?
C41 Fe2 P18 121.7(6) . . ?
C41 Fe2 P25 111.9(5) . . ?
C41 Fe2 P26 98.1(5) . . ?
C117 Fe2 P8 97.6(6) . . ?
C117 Fe2 P18 112.6(6) . . ?
C117 Fe2 P25 151.7(7) . . ?
C117 Fe2 P26 152.6(7) . . ?
C117 Fe2 C37 41.4(8) . . ?
C117 Fe2 C41 67.6(7) . . ?
C117 Fe2 C120 66.9(8) . . ?
C119 Fe2 P8 106.4(5) . . ?
C119 Fe2 P18 148.7(6) . . ?
C119 Fe2 P25 112.6(6) . . ?
C119 Fe2 P26 157.4(6) . . ?
C119 Fe2 C37 67.8(8) . . ?
C119 Fe2 C41 68.0(7) . . ?
C119 Fe2 C117 39.6(8) . . ?
C119 Fe2 C120 40.3(7) . . ?
C120 Fe2 P8 142.9(6) . . ?
C120 Fe2 P18 161.8(6) . . ?
C120 Fe2 P25 94.1(6) . . ?
C120 Fe2 P26 117.9(6) . . ?
C120 Fe2 C37 66.6(8) . . ?
C120 Fe2 C41 40.3(8) . . ?
P7 Fe3 P20 54.5(2) . . ?
P7 Fe3 P31 92.2(2) . . ?
P15 Fe3 P7 86.0(2) . . ?
P15 Fe3 P20 93.2(2) . . ?
P15 Fe3 P31 54.9(3) . . ?
P20 Fe3 P31 54.6(3) . . ?
C8 Fe3 P7 159.9(6) . . ?
C8 Fe3 P15 96.6(8) . . ?
C8 Fe3 P20 144.7(7) . . ?
C8 Fe3 P31 105.6(6) . . ?
C8 Fe3 C28 66.7(8) . . ?
C8 Fe3 C30 38.2(10) . . ?
C8 Fe3 C128 66.0(10) . . ?
C28 Fe3 P7 97.4(6) . . ?
C28 Fe3 P15 134.8(8) . . ?
C28 Fe3 P20 125.3(7) . . ?
C28 Fe3 P31 166.7(7) . . ?
C28 Fe3 C30 67.1(8) . . ?
C30 Fe3 P7 148.3(8) . . ?
C30 Fe3 P15 124.9(7) . . ?
C30 Fe3 P20 110.8(7) . . ?
C30 Fe3 P31 100.0(6) . . ?
C46 Fe3 P7 118.3(6) . . ?
C46 Fe3 P15 101.5(8) . . ?
C46 Fe3 P20 163.4(7) . . ?
C46 Fe3 P31 141.4(7) . . ?
C46 Fe3 C8 41.6(8) . . ?
C46 Fe3 C28 38.1(9) . . ?
C46 Fe3 C30 66.9(9) . . ?
C46 Fe3 C128 64.8(10) . . ?
C128 Fe3 P7 109.8(7) . . ?
C128 Fe3 P15 162.4(7) . . ?
C128 Fe3 P20 102.2(7) . . ?
C128 Fe3 P31 129.2(7) . . ?
C128 Fe3 C28 38.4(9) . . ?
C128 Fe3 C30 41.2(9) . . ?
P11 Fe4 P35 87.0(3) . . ?
P11 Fe4 P39 89.7(5) . . ?
P11 Fe4 P40 52.3(3) . . ?
P11 Fe4 P43 51.9(4) . . ?
P35 Fe4 P39 49.9(4) . . ?
P35 Fe4 P40 87.9(4) . . ?
P35 Fe4 P43 46.2(4) . . ?
C10 Fe4 P11 160.0(7) . . ?
C10 Fe4 P35 112.0(7) . . ?
C10 Fe4 C18 67.4(10) . . ?
C10 Fe4 C42 66.1(9) . . ?
C10 Fe4 P39 97.9(9) . . ?
C10 Fe4 P40 119.7(8) . . ?
C10 Fe4 P43 147.1(8) . . ?
C10 Fe4 P47 95.1(9) . . ?
C17 Fe4 P11 147.8(8) . . ?
C17 Fe4 P35 97.0(8) . . ?
C17 Fe4 C10 39.9(11) . . ?
C17 Fe4 C18 39.9(10) . . ?
C17 Fe4 C42 65.2(10) . . ?
C17 Fe4 P39 117.2(9) . . ?
C17 Fe4 P40 159.2(9) . . ?
C17 Fe4 C147 67.9(11) . . ?
C17 Fe4 P43 110.4(9) . . ?
C17 Fe4 P47 123.1(9) . . ?
C18 Fe4 P11 110.4(7) . . ?
C18 Fe4 P35 116.6(8) . . ?
C18 Fe4 C42 38.9(10) . . ?
C18 Fe4 P39 156.3(8) . . ?
C18 Fe4 P40 150.9(8) . . ?
C18 Fe4 P43 98.3(8) . . ?
C18 Fe4 P47 162.0(9) . . ?
C42 Fe4 P11 99.3(7) . . ?
C42 Fe4 P35 155.3(8) . . ?
C42 Fe4 P39 152.7(9) . . ?
C42 Fe4 P40 114.9(9) . . ?
C42 Fe4 P43 121.6(8) . . ?
C42 Fe4 P47 139.0(9) . . ?
P39 Fe4 P40 52.3(5) . . ?
C147 Fe4 P11 118.5(7) . . ?
C147 Fe4 P35 152.1(7) . . ?
C147 Fe4 C10 41.6(10) . . ?
C147 Fe4 C18 67.3(11) . . ?
C147 Fe4 C42 38.7(10) . . ?
C147 Fe4 P39 114.8(9) . . ?
C147 Fe4 P40 98.9(9) . . ?
C147 Fe4 P43 160.0(8) . . ?
C147 Fe4 P47 103.0(9) . . ?
P47 Fe4 P11 87.5(6) . . ?
P47 Fe4 P35 64.6(6) . . ?
P47 Fe4 P43 94.4(7) . . ?
P9 Fe5 P12 54.6(2) . . ?
P9 Fe5 P29 92.7(2) . . ?
P22 Fe5 P9 84.0(2) . . ?
P22 Fe5 P12 93.7(3) . . ?
P22 Fe5 P29 58.1(3) . . ?
P29 Fe5 P12 54.2(3) . . ?
C26 Fe5 P9 140.4(7) . . ?
C26 Fe5 P12 163.9(7) . . ?
C26 Fe5 P22 94.1(7) . . ?
C26 Fe5 P29 119.8(7) . . ?
C26 Fe5 C127 38.4(9) . . ?
C52 Fe5 P9 125.3(7) . . ?
C52 Fe5 P12 101.1(7) . . ?
C52 Fe5 P22 150.6(7) . . ?
C52 Fe5 P29 111.6(6) . . ?
C52 Fe5 C26 66.0(9) . . ?
C52 Fe5 C127 36.8(9) . . ?
C70 Fe5 P9 102.7(7) . . ?
C70 Fe5 P12 143.0(8) . . ?
C70 Fe5 P22 114.2(7) . . ?
C70 Fe5 P29 162.2(8) . . ?
C70 Fe5 C26 42.6(10) . . ?
C70 Fe5 C52 66.4(9) . . ?
C70 Fe5 C125 40.8(9) . . ?
C70 Fe5 C127 65.4(9) . . ?
C125 Fe5 P9 96.4(7) . . ?
C125 Fe5 P12 107.4(7) . . ?
C125 Fe5 P22 154.6(6) . . ?
C125 Fe5 P29 146.8(6) . . ?
C125 Fe5 C26 69.4(9) . . ?
C125 Fe5 C52 39.3(8) . . ?
C125 Fe5 C127 64.3(9) . . ?
C127 Fe5 P9 160.5(7) . . ?
C127 Fe5 P12 125.6(7) . . ?
C127 Fe5 P22 114.7(7) . . ?
C127 Fe5 P29 101.9(7) . . ?
P17 Fe6 P6 92.2(2) . . ?
P17 Fe6 P23 55.1(2) . . ?
P19 Fe6 P6 55.0(3) . . ?
P19 Fe6 P17 85.0(2) . . ?
P19 Fe6 P23 93.0(3) . . ?
P23 Fe6 P6 54.4(3) . . ?
C22 Fe6 P6 165.6(8) . . ?
C22 Fe6 P17 96.2(7) . . ?
C22 Fe6 P19 137.3(9) . . ?
C22 Fe6 P23 122.5(9) . . ?
C22 Fe6 C34 41.3(11) . . ?
C22 Fe6 C36 66.4(9) . . ?
C22 Fe6 C54 67.1(9) . . ?
C22 Fe6 C59 41.2(10) . . ?
C34 Fe6 P6 142.0(7) . . ?
C34 Fe6 P17 115.9(6) . . ?
C34 Fe6 P19 100.3(8) . . ?
C34 Fe6 P23 163.4(8) . . ?
C34 Fe6 C59 69.8(11) . . ?
C36 Fe6 P6 100.6(6) . . ?
C36 Fe6 P17 147.2(8) . . ?
C36 Fe6 P19 127.0(7) . . ?
C36 Fe6 P23 109.6(7) . . ?
C36 Fe6 C34 70.0(10) . . ?
C36 Fe6 C54 41.3(10) . . ?
C36 Fe6 C59 36.8(9) . . ?
C54 Fe6 P6 107.6(6) . . ?
C54 Fe6 P17 157.1(7) . . ?
C54 Fe6 P19 96.8(8) . . ?
C54 Fe6 P23 147.0(8) . . ?
C54 Fe6 C34 41.3(9) . . ?
C54 Fe6 C59 66.1(11) . . ?
C59 Fe6 P6 124.6(7) . . ?
C59 Fe6 P17 112.1(7) . . ?
C59 Fe6 P19 162.6(7) . . ?
C59 Fe6 P23 99.7(8) . . ?
P30 Fe7 P37 97.7(3) . . ?
P30 Fe7 P42 85.3(4) . . ?
P30 Fe7 P44 74.8(4) . . ?
P30 Fe7 P46 50.6(4) . . ?
P34 Fe7 P30 57.5(4) . . ?
P34 Fe7 P36 96.3(5) . . ?
P34 Fe7 P37 87.6(4) . . ?
P36 Fe7 P30 57.5(3) . . ?
P36 Fe7 P37 56.6(4) . . ?
C78 Fe7 P30 137.8(9) . . ?
C78 Fe7 P34 164.7(10) . . ?
C78 Fe7 P36 94.7(11) . . ?
C78 Fe7 P37 89.6(10) . . ?
C78 Fe7 C140 37.8(12) . . ?
C78 Fe7 C146 66.9(13) . . ?
C78 Fe7 P42 115.1(10) . . ?
C78 Fe7 P44 147.2(10) . . ?
C78 Fe7 P46 111.5(11) . . ?
C102 Fe7 P30 104.4(9) . . ?
C102 Fe7 P34 147.5(9) . . ?
C102 Fe7 P36 94.1(10) . . ?
C102 Fe7 P37 123.5(9) . . ?
C102 Fe7 C78 41.4(11) . . ?
C102 Fe7 C140 66.8(12) . . ?
C102 Fe7 C146 38.2(12) . . ?
C102 Fe7 P42 151.3(10) . . ?
C102 Fe7 P44 154.9(10) . . ?
C102 Fe7 P46 112.9(11) . . ?
C140 Fe7 P30 169.7(8) . . ?
C140 Fe7 P34 127.2(9) . . ?
C140 Fe7 P36 126.4(8) . . ?
C140 Fe7 P37 91.8(8) . . ?
C140 Fe7 P42 105.0(9) . . ?
C140 Fe7 P44 110.7(9) . . ?
C140 Fe7 P46 136.6(9) . . ?
C141 Fe7 P30 131.2(8) . . ?
C141 Fe7 P34 103.1(9) . . ?
C141 Fe7 P36 160.1(10) . . ?
C141 Fe7 P37 128.0(8) . . ?
C141 Fe7 C78 67.2(13) . . ?
C141 Fe7 C102 67.0(13) . . ?
C141 Fe7 C140 41.6(10) . . ?
C141 Fe7 C146 40.7(12) . . ?
C141 Fe7 P42 126.1(9) . . ?
C141 Fe7 P44 94.3(10) . . ?
C141 Fe7 P46 178.2(9) . . ?
C146 Fe7 P30 102.2(8) . . ?
C146 Fe7 P34 114.1(9) . . ?
C146 Fe7 P36 125.8(10) . . ?
C146 Fe7 P37 156.2(8) . . ?
C146 Fe7 C140 67.7(11) . . ?
C146 Fe7 P42 166.1(10) . . ?
C146 Fe7 P44 116.8(10) . . ?
C146 Fe7 P46 140.3(10) . . ?
P42 Fe7 P44 53.5(5) . . ?
P46 Fe7 P42 53.0(6) . . ?
P46 Fe7 P44 86.4(6) . . ?
P10 Fe8 P32 54.3(3) . . ?
P24 Fe8 P10 84.6(2) . . ?
P24 Fe8 P27 56.1(3) . . ?
P24 Fe8 P32 92.4(3) . . ?
P27 Fe8 P10 92.9(3) . . ?
P27 Fe8 P32 54.5(3) . . ?
C9 Fe8 P10 95.2(7) . . ?
C9 Fe8 P24 135.2(8) . . ?
C9 Fe8 P27 166.7(7) . . ?
C9 Fe8 P32 123.5(8) . . ?
C9 Fe8 C21 65.7(9) . . ?
C9 Fe8 C24 37.9(9) . . ?
C9 Fe8 C75 68.6(9) . . ?
C9 Fe8 C107 39.7(10) . . ?
C21 Fe8 P10 154.8(7) . . ?
C21 Fe8 P24 97.5(7) . . ?
C21 Fe8 P27 109.2(6) . . ?
C21 Fe8 P32 149.9(8) . . ?
C21 Fe8 C24 39.2(8) . . ?
C24 Fe8 P10 115.8(6) . . ?
C24 Fe8 P24 103.0(7) . . ?
C24 Fe8 P27 143.9(7) . . ?
C24 Fe8 P32 161.2(7) . . ?
C75 Fe8 P10 148.6(8) . . ?
C75 Fe8 P24 126.0(8) . . ?
C75 Fe8 P27 99.3(7) . . ?
C75 Fe8 P32 111.5(8) . . ?
C75 Fe8 C21 41.1(10) . . ?
C75 Fe8 C24 67.9(10) . . ?
C75 Fe8 C107 42.6(10) . . ?
C107 Fe8 P10 108.1(8) . . ?
C107 Fe8 P24 165.8(8) . . ?
C107 Fe8 P27 127.4(8) . . ?
C107 Fe8 P32 100.2(8) . . ?
C107 Fe8 C21 68.3(10) . . ?
C107 Fe8 C24 66.1(10) . . ?
Fe1 P1 Ba1 128.25(19) . . ?
P2 P1 Ba1 129.0(2) . . ?
P2 P1 Fe1 61.85(19) . . ?
P3 P1 Ba1 66.69(18) . . ?
P3 P1 Fe1 61.90(19) . . ?
P3 P1 P2 103.8(3) . . ?
P1 P2 Fe1 62.90(19) . . ?
P1 P2 P4 107.1(3) . . ?
P4 P2 Fe1 88.6(2) . . ?
Fe1 P3 Ba1 139.7(2) . . ?
P1 P3 Ba1 77.14(19) . . ?
P1 P3 Fe1 62.96(18) . . ?
P1 P3 P5 103.1(3) . . ?
P5 P3 Ba1 126.2(3) . . ?
P5 P3 Fe1 62.3(2) . . ?
P2 P4 P5 93.6(3) . . ?
P2 P4 P21 115.7(3) . . ?
P5 P4 P21 110.9(3) . . ?
P3 P5 Fe1 62.2(2) . . ?
P3 P5 P4 108.1(3) . . ?
P4 P5 Fe1 88.3(2) . . ?
P19 P6 Fe6 61.9(3) . . ?
P23 P6 Fe6 62.6(2) . . ?
P23 P6 P19 103.7(3) . . ?
P14 P7 Fe3 88.7(3) . . ?
P20 P7 Fe3 62.9(2) . . ?
P20 P7 P14 106.3(4) . . ?
Fe2 P8 Ba1 153.2(3) . . ?
P18 P8 Ba1 106.3(3) . . ?
P18 P8 Fe2 63.6(3) . . ?
P18 P8 P21 108.0(4) . . ?
P21 P8 Ba1 116.6(3) . . ?
P21 P8 Fe2 90.1(3) . . ?
P12 P9 Fe5 63.4(3) . . ?
P12 P9 P13 108.2(3) . . ?
P13 P9 Fe5 90.6(3) . . ?
P28 P10 Fe8 89.2(3) . . ?
P32 P10 Fe8 64.1(3) . . ?
P32 P10 P28 106.4(4) . . ?
Fe4 P11 Ba5 157.2(3) . . ?
P33 P11 Fe4 88.1(3) . . ?
P33 P11 Ba5 112.7(3) . . ?
P40 P11 Fe4 67.3(4) . . ?
P40 P11 P33 110.0(5) . . ?
P40 P11 Ba5 111.1(4) . . ?
P43 P11 Fe4 66.6(4) . . ?
P43 P11 P45 110.8(6) . . ?
P43 P11 Ba5 131.7(5) . . ?
P45 P11 Fe4 84.7(5) . . ?
P45 P11 Ba5 97.9(5) . . ?
P9 P12 Fe5 62.0(2) . . ?
P29 P12 Fe5 62.2(3) . . ?
P29 P12 P9 103.7(4) . . ?
P9 P13 P14 112.9(4) . . ?
P22 P13 P9 91.1(3) . . ?
P22 P13 P14 111.1(3) . . ?
P7 P14 Ba3 123.3(3) . . ?
P7 P14 P13 113.5(3) . . ?
P13 P14 Ba3 85.9(2) . . ?
P15 P14 Ba3 133.6(3) . . ?
P15 P14 P7 92.4(3) . . ?
P15 P14 P13 107.5(3) . . ?
P14 P15 Fe3 90.0(3) . . ?
P31 P15 Fe3 63.8(3) . . ?
P31 P15 P14 106.0(4) . . ?
P17 P16 Ba2 118.2(2) . . ?
P17 P16 P28 114.5(4) . . ?
P19 P16 Ba2 138.2(3) . . ?
P19 P16 P17 91.6(3) . . ?
P19 P16 P28 105.9(3) . . ?
P28 P16 Ba2 88.4(2) . . ?
P16 P17 Fe6 89.4(3) . . ?
P23 P17 Fe6 62.6(2) . . ?
P23 P17 P16 106.6(3) . . ?
P8 P18 Fe2 61.7(2) . . ?
P26 P18 Fe2 62.8(3) . . ?
P26 P18 P8 103.0(4) . . ?
P6 P19 Fe6 63.0(3) . . ?
P6 P19 P16 107.1(4) . . ?
P16 P19 Fe6 91.3(3) . . ?
P7 P20 Fe3 62.6(2) . . ?
P7 P20 P31 103.8(4) . . ?
P31 P20 Fe3 62.9(3) . . ?
P8 P21 P4 116.6(3) . . ?
P25 P21 P4 107.1(4) . . ?
P25 P21 P8 90.7(3) . . ?
Fe5 P22 Ba3 141.0(3) . . ?
P13 P22 Ba3 96.0(3) . . ?
P13 P22 Fe5 92.0(3) . . ?
P13 P22 P29 107.1(4) . . ?
P29 P22 Ba3 79.1(3) . . ?
P29 P22 Fe5 62.1(3) . . ?
P6 P23 Fe6 63.0(2) . . ?
P6 P23 P17 103.2(4) . . ?
P17 P23 Fe6 62.3(2) . . ?
Fe8 P24 Ba2 133.9(3) . . ?
P27 P24 Ba2 72.2(2) . . ?
P27 P24 Fe8 62.3(3) . . ?
P28 P24 Ba2 95.5(3) . . ?
P28 P24 Fe8 91.1(3) . . ?
P28 P24 P27 107.6(5) . . ?
P21 P25 Fe2 90.4(3) . . ?
P26 P25 Fe2 63.3(3) . . ?
P26 P25 P21 107.7(4) . . ?
P18 P26 Fe2 63.4(3) . . ?
P18 P26 P25 104.3(4) . . ?
P25 P26 Fe2 62.2(3) . . ?
Fe8 P27 Ba2 131.5(3) . . ?
P24 P27 Ba2 70.5(2) . . ?
P24 P27 Fe8 61.6(3) . . ?
P32 P27 Ba2 123.0(4) . . ?
P32 P27 Fe8 64.5(3) . . ?
P32 P27 P24 102.9(4) . . ?
P10 P28 P16 111.8(4) . . ?
P24 P28 P10 92.3(4) . . ?
P24 P28 P16 112.6(3) . . ?
Fe5 P29 Ba3 122.4(3) . . ?
P12 P29 Ba3 126.8(3) . . ?
P12 P29 Fe5 63.5(2) . . ?
P12 P29 P22 101.1(3) . . ?
P22 P29 Ba3 62.8(2) . . ?
P22 P29 Fe5 59.8(2) . . ?
Fe7 P30 Ba5 126.7(2) . . ?
P34 P30 Fe7 59.8(3) . . ?
P34 P30 P36 99.7(5) . . ?
P34 P30 Ba5 125.0(4) . . ?
P36 P30 Fe7 60.1(3) . . ?
P36 P30 Ba5 67.3(3) . . ?
P41 P30 Fe7 98.7(5) . . ?
P41 P30 Ba5 111.3(4) . . ?
P46 P30 Fe7 66.5(5) . . ?
P46 P30 P41 114.8(7) . . ?
P46 P30 Ba5 61.1(5) . . ?
P15 P31 Fe3 61.4(2) . . ?
P15 P31 P20 103.6(3) . . ?
P20 P31 Fe3 62.6(2) . . ?
P10 P32 Fe8 61.6(3) . . ?
P27 P32 Fe8 61.0(3) . . ?
P27 P32 P10 102.8(5) . . ?
P11 P33 P35 89.5(4) . . ?
P11 P33 P38 115.8(5) . . ?
P38 P33 P35 103.0(6) . . ?
P30 P34 Fe7 62.7(3) . . ?
P30 P34 P38 109.5(6) . . ?
P38 P34 Fe7 88.3(5) . . ?
Fe4 P35 P47 56.6(5) . . ?
P33 P35 Fe4 85.8(4) . . ?
P39 P35 Fe4 66.9(5) . . ?
P39 P35 P33 110.7(7) . . ?
P43 P35 Fe4 68.5(5) . . ?
P43 P35 P47 104.1(7) . . ?
Fe7 P36 Ba5 137.1(5) . . ?
P30 P36 Fe7 62.3(4) . . ?
P30 P36 Ba5 75.7(4) . . ?
P37 P36 Fe7 63.0(4) . . ?
P37 P36 P30 105.6(6) . . ?
P37 P36 Ba5 125.4(6) . . ?
P36 P37 Fe7 60.4(4) . . ?
P38 P37 Fe7 87.9(5) . . ?
P38 P37 P36 107.8(6) . . ?
C6 O1 Ba1 127.1(11) . . ?
C6 O1 C7 100.7(15) . . ?
C7 O1 Ba1 131.9(13) . . ?
P34 P38 P33 114.4(6) . . ?
P37 P38 P33 112.5(6) . . ?
P37 P38 P34 93.3(5) . . ?
C27 O2 Ba1 130.0(12) . . ?
C27 O2 C29 109.5(15) . . ?
C29 O2 Ba1 120.1(12) . . ?
C39 O3 Ba1 116.8(10) . . ?
C68 O3 Ba1 131.7(12) . . ?
C68 O3 C39 110.3(14) . . ?
C3 C1 Fe1 68.8(9) . . ?
C3 C1 C40 125.3(17) . . ?
C40 C1 Fe1 129.1(13) . . ?
C110 C1 Fe1 71.6(10) . . ?
C110 C1 C3 106.9(17) . . ?
C110 C1 C40 127.5(18) . . ?
C60 O4 Ba2 128.3(13) . . ?
C60 O4 C83 102.4(16) . . ?
C83 O4 Ba2 126.1(14) . . ?
C57 O5 Ba3 125.3(15) . . ?
C74 O5 Ba3 130.6(18) . . ?
C74 O5 C57 104(2) . . ?
C66 O6 Ba2 129.3(15) . . ?
C66 O6 C106 110(2) . . ?
C106 O6 Ba2 117.1(16) . . ?
C94 O7 C145 107.7(18) . . ?
C94 O7 Ba5 125.5(12) . . ?
C145 O7 Ba5 126.5(14) . . ?
C79 O8 Ba5 123.1(13) . . ?
C150 O8 C79 104.1(19) . . ?
C150 O8 Ba5 131.8(16) . . ?
C45 O9 Ba2 121.0(12) . . ?
C45 O9 C67 105.3(16) . . ?
C67 O9 Ba2 133.7(13) . . ?
C135 O10 Ba3 120.9(15) . . ?
C135 O10 C137 109(2) . . ?
C137 O10 Ba3 121.8(16) . . ?
C38 O11 Ba2 132.5(14) . . ?
C38 O11 C157 106.6(17) . . ?
C157 O11 Ba2 120.3(13) . . ?
H2A C2 H2B 109.6 . . ?
C12 C2 H2A 111.8 . . ?
C12 C2 H2B 111.8 . . ?
C39 C2 H2A 111.8 . . ?
C39 C2 H2B 111.8 . . ?
C39 C2 C12 99.6(15) . . ?
C1 C3 Fe1 70.1(10) . . ?
C1 C3 C118 124.9(18) . . ?
C11 C3 Fe1 69.8(10) . . ?
C11 C3 C1 106.5(17) . . ?
C11 C3 C118 128.6(18) . . ?
C118 C3 Fe1 123.1(13) . . ?
H4A C4 H4B 108.5 . . ?
O17 C4 H4A 110.1 . . ?
O17 C4 H4B 110.1 . . ?
O17 C4 C158 108(2) . . ?
C158 C4 H4A 110.1 . . ?
C158 C4 H4B 110.1 . . ?
C11 C5 Fe1 68.5(10) . . ?
C11 C5 C14 125.6(19) . . ?
C14 C5 Fe1 126.4(13) . . ?
C110 C5 Fe1 71.5(10) . . ?
C110 C5 C11 107.4(17) . . ?
C110 C5 C14 127.0(19) . . ?
C64 O12 C101 108(2) . . ?
C64 O12 Ba5 126.6(14) . . ?
C101 O12 Ba5 123.7(19) . . ?
C32 O13 Ba5 125.8(15) . . ?
C85 O13 C32 102(2) . . ?
C85 O13 Ba5 129.2(17) . . ?
O1 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
O1 C6 C23 105.6(16) . . ?
H6A C6 H6B 108.8 . . ?
C23 C6 H6A 110.6 . . ?
C23 C6 H6B 110.6 . . ?
O1 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
O1 C7 C16 109.6(18) . . ?
H7A C7 H7B 108.2 . . ?
C16 C7 H7A 109.7 . . ?
C16 C7 H7B 109.7 . . ?
C30 C8 Fe3 74.6(13) . . ?
C30 C8 C46 109(2) . . ?
C30 C8 C58 123(2) . . ?
C46 C8 Fe3 68.8(11) . . ?
C46 C8 C58 127(2) . . ?
C58 C8 Fe3 128.5(16) . . ?
C24 C9 Fe8 72.3(11) . . ?
C24 C9 C107 111(2) . . ?
C24 C9 C159 121(2) . . ?
C107 C9 Fe8 70.4(12) . . ?
C107 C9 C159 128(3) . . ?
C159 C9 Fe8 127.1(15) . . ?
C17 C10 Fe4 68.6(13) . . ?
C17 C10 C147 106(2) . . ?
C17 C10 C149 129(2) . . ?
C147 C10 Fe4 68.9(12) . . ?
C147 C10 C149 125(2) . . ?
C149 C10 Fe4 124.7(18) . . ?
C3 C11 Fe1 70.4(10) . . ?
C3 C11 C5 109.1(18) . . ?
C3 C11 C116 125.1(18) . . ?
C5 C11 Fe1 71.4(10) . . ?
C5 C11 C116 125.7(17) . . ?
C116 C11 Fe1 126.5(13) . . ?
C84 O14 Ba3 127.0(16) . . ?
C84 O14 C90 104(2) . . ?
C90 O14 Ba3 128.8(15) . . ?
C2 C12 H12A 111.8 . . ?
C2 C12 H12B 111.8 . . ?
H12A C12 H12B 109.5 . . ?
C68 C12 C2 100.0(16) . . ?
C68 C12 H12A 111.8 . . ?
C68 C12 H12B 111.8 . . ?
H13A C13 H13B 109.4 . . ?
C45 C13 H13A 111.6 . . ?
C45 C13 H13B 111.6 . . ?
C63 C13 H13A 111.6 . . ?
C63 C13 H13B 111.6 . . ?
C63 C13 C45 100.9(19) . . ?
C5 C14 H14N 109.5 . . ?
C5 C14 H14O 109.5 . . ?
C5 C14 H14P 109.5 . . ?
H14N C14 H14O 109.5 . . ?
H14N C14 H14P 109.5 . . ?
H14O C14 H14P 109.5 . . ?
H15K C15 H15L 109.5 . . ?
H15K C15 H15M 109.5 . . ?
H15L C15 H15M 109.5 . . ?
C110 C15 H15K 109.5 . . ?
C110 C15 H15L 109.5 . . ?
C110 C15 H15M 109.5 . . ?
C7 C16 H16A 111.3 . . ?
C7 C16 H16B 111.3 . . ?
C7 C16 C23 102.6(17) . . ?
H16A C16 H16B 109.2 . . ?
C23 C16 H16A 111.3 . . ?
C23 C16 H16B 111.3 . . ?
C10 C17 Fe4 71.5(15) . . ?
C10 C17 C18 111(2) . . ?
C10 C17 C153 121(2) . . ?
C18 C17 Fe4 73.1(14) . . ?
C18 C17 C153 128(3) . . ?
C153 C17 Fe4 128.4(19) . . ?
C17 C18 Fe4 67.1(15) . . ?
C17 C18 C104 123(3) . . ?
C42 C18 Fe4 71.1(15) . . ?
C42 C18 C17 105(2) . . ?
C42 C18 C104 132(2) . . ?
C104 C18 Fe4 126.9(18) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C19 H19A 109.5 . . ?
C41 C19 H19B 109.5 . . ?
C41 C19 H19C 109.5 . . ?
H20A C20 H20B 108.9 . . ?
C29 C20 H20A 110.8 . . ?
C29 C20 H20B 110.8 . . ?
C44 C20 H20A 110.8 . . ?
C44 C20 H20B 110.8 . . ?
C44 C20 C29 104.9(17) . . ?
C24 C21 Fe8 71.1(12) . . ?
C24 C21 C72 128(3) . . ?
C24 C21 C75 109(2) . . ?
C72 C21 Fe8 129.1(16) . . ?
C75 C21 Fe8 69.1(13) . . ?
C75 C21 C72 122(2) . . ?
C33 O15 Ba5 116.3(13) . . ?
C87 O15 C33 107.3(19) . . ?
C87 O15 Ba5 136.3(15) . . ?
C34 C22 Fe6 70.4(14) . . ?
C34 C22 C47 122(3) . . ?
C47 C22 Fe6 129.8(17) . . ?
C59 C22 Fe6 70.9(14) . . ?
C59 C22 C34 110(2) . . ?
C59 C22 C47 127(3) . . ?
C6 C23 C16 100.4(17) . . ?
C6 C23 H23A 111.7 . . ?
C6 C23 H23B 111.7 . . ?
C16 C23 H23A 111.7 . . ?
C16 C23 H23B 111.7 . . ?
H23A C23 H23B 109.5 . . ?
C9 C24 Fe8 69.9(12) . . ?
C9 C24 C21 110(2) . . ?
C9 C24 C154 129(2) . . ?
C21 C24 Fe8 69.7(12) . . ?
C21 C24 C154 121(2) . . ?
C154 C24 Fe8 126.0(15) . . ?
H25A C25 H25B 109.2 . . ?
C31 C25 H25A 111.3 . . ?
C31 C25 H25B 111.3 . . ?
C121 C25 H25A 111.3 . . ?
C121 C25 H25B 111.3 . . ?
C121 C25 C31 102(2) . . ?
C70 C26 Fe5 64.9(11) . . ?
C127 C26 Fe5 70.9(13) . . ?
C127 C26 C70 101(2) . . ?
C127 C26 C132 129(2) . . ?
C132 C26 Fe5 130.8(18) . . ?
C132 C26 C70 130(2) . . ?
O2 C27 H27A 110.5 . . ?
O2 C27 H27B 110.5 . . ?
O2 C27 C44 106.4(19) . . ?
H27A C27 H27B 108.6 . . ?
C44 C27 H27A 110.5 . . ?
C44 C27 H27B 110.5 . . ?
C46 C28 Fe3 66.8(11) . . ?
C46 C28 C65 131(3) . . ?
C46 C28 C128 107(2) . . ?
C65 C28 Fe3 131.2(16) . . ?
C128 C28 Fe3 69.3(12) . . ?
C128 C28 C65 122(3) . . ?
O2 C29 C20 104.3(18) . . ?
O2 C29 H29A 110.9 . . ?
O2 C29 H29B 110.9 . . ?
C20 C29 H29A 110.9 . . ?
C20 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C8 C30 Fe3 67.2(13) . . ?
C8 C30 C86 134(2) . . ?
C8 C30 C128 104(2) . . ?
C86 C30 Fe3 128.9(17) . . ?
C86 C30 C128 123(3) . . ?
C128 C30 Fe3 68.0(12) . . ?
C25 C31 H31A 110.4 . . ?
C25 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O19 C31 C25 106.7(18) . . ?
O19 C31 H31A 110.4 . . ?
O19 C31 H31B 110.4 . . ?
O13 C32 H32A 110.3 . . ?
O13 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C55 C32 O13 107(3) . . ?
C55 C32 H32A 110.3 . . ?
C55 C32 H32B 110.3 . . ?
O15 C33 H33A 111.2 . . ?
O15 C33 H33B 111.2 . . ?
O15 C33 C142 103(2) . . ?
H33A C33 H33B 109.1 . . ?
C142 C33 H33A 111.2 . . ?
C142 C33 H33B 111.2 . . ?
C22 C34 Fe6 68.3(14) . . ?
C22 C34 C54 102(2) . . ?
C54 C34 Fe6 68.7(13) . . ?
C73 C34 Fe6 127.7(19) . . ?
C73 C34 C22 123(2) . . ?
C73 C34 C54 134(3) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C141 C35 H35A 109.5 . . ?
C141 C35 H35B 109.5 . . ?
C141 C35 H35C 109.5 . . ?
C50 C36 Fe6 127.1(15) . . ?
C54 C36 Fe6 69.4(13) . . ?
C54 C36 C50 124(2) . . ?
C59 C36 Fe6 73.0(14) . . ?
C59 C36 C50 126(3) . . ?
C59 C36 C54 110(2) . . ?
C41 C37 Fe2 70.9(11) . . ?
C41 C37 C114 128.7(18) . . ?
C41 C37 C117 108.1(18) . . ?
C114 C37 Fe2 127.0(13) . . ?
C117 C37 Fe2 68.4(10) . . ?
C117 C37 C114 123.2(18) . . ?
O11 C38 H38A 110.6 . . ?
O11 C38 H38B 110.6 . . ?
O11 C38 C155 105.9(18) . . ?
H38A C38 H38B 108.7 . . ?
C155 C38 H38A 110.6 . . ?
C155 C38 H38B 110.6 . . ?
O3 C39 C2 106.3(15) . . ?
O3 C39 H39A 110.5 . . ?
O3 C39 H39B 110.5 . . ?
C2 C39 H39A 110.5 . . ?
C2 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C91 O16 Ba3 123.3(18) . . ?
C91 O16 C136 110(2) . . ?
C136 O16 Ba3 127(2) . . ?
C1 C40 H40A 109.5 . . ?
C1 C40 H40B 109.5 . . ?
C1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 O17 Ba2 125.9(16) . . ?
C4 O17 C160 109.5(19) . . ?
C160 O17 Ba2 118.1(13) . . ?
C19 C41 Fe2 128.5(15) . . ?
C19 C41 C120 129.0(19) . . ?
C37 C41 Fe2 70.2(10) . . ?
C37 C41 C19 123(2) . . ?
C37 C41 C120 107.5(16) . . ?
C120 C41 Fe2 68.8(10) . . ?
C18 C42 Fe4 70.0(14) . . ?
C18 C42 C151 122(2) . . ?
C147 C42 Fe4 68.2(14) . . ?
C147 C42 C18 111(2) . . ?
C147 C42 C151 126(3) . . ?
C151 C42 Fe4 125.7(18) . . ?
H43A C43 H43B 109.1 . . ?
C155 C43 H43A 111.2 . . ?
C155 C43 H43B 111.2 . . ?
C155 C43 C157 103.1(18) . . ?
C157 C43 H43A 111.2 . . ?
C157 C43 H43B 111.2 . . ?
C20 C44 H44A 110.2 . . ?
C20 C44 H44B 110.2 . . ?
C27 C44 C20 107.5(19) . . ?
C27 C44 H44A 110.2 . . ?
C27 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C95 O18 Ba3 114(3) . . ?
C109 O18 Ba3 122(2) . . ?
C109 O18 C95 113(3) . . ?
O9 C45 C13 101.1(18) . . ?
O9 C45 H45A 111.6 . . ?
O9 C45 H45B 111.6 . . ?
C13 C45 H45A 111.6 . . ?
C13 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
C8 C46 Fe3 69.6(11) . . ?
C8 C46 C53 127(2) . . ?
C28 C46 Fe3 75.0(12) . . ?
C28 C46 C8 110(2) . . ?
C28 C46 C53 124(2) . . ?
C53 C46 Fe3 125.5(15) . . ?
C22 C47 H47A 109.5 . . ?
C22 C47 H47B 109.5 . . ?
C22 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C48 H48A 109.5 . . ?
C54 C48 H48B 109.5 . . ?
C54 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C107 C49 H49A 109.5 . . ?
C107 C49 H49B 109.5 . . ?
C107 C49 H49C 109.5 . . ?
C36 C50 H50A 109.5 . . ?
C36 C50 H50B 109.5 . . ?
C36 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C59 C51 H51A 109.5 . . ?
C59 C51 H51B 109.5 . . ?
C59 C51 H51C 109.5 . . ?
C125 C52 Fe5 69.9(12) . . ?
C125 C52 C129 122(2) . . ?
C127 C52 Fe5 71.7(13) . . ?
C127 C52 C125 109(2) . . ?
C127 C52 C129 129(2) . . ?
C129 C52 Fe5 127.3(15) . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C34 C54 Fe6 70.1(13) . . ?
C36 C54 Fe6 69.3(12) . . ?
C36 C54 C34 109(2) . . ?
C48 C54 Fe6 124.3(17) . . ?
C48 C54 C34 124(3) . . ?
C48 C54 C36 127(2) . . ?
C32 C55 H55A 110.6 . . ?
C32 C55 H55B 110.6 . . ?
C32 C55 C100 106(3) . . ?
H55A C55 H55B 108.7 . . ?
C100 C55 H55A 110.6 . . ?
C100 C55 H55B 110.6 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C102 C56 H56A 109.5 . . ?
C102 C56 H56B 109.5 . . ?
C102 C56 H56C 109.5 . . ?
O5 C57 H57A 110.3 . . ?
O5 C57 H57B 110.3 . . ?
O5 C57 C71 107(3) . . ?
H57A C57 H57B 108.6 . . ?
C71 C57 H57A 110.3 . . ?
C71 C57 H57B 110.3 . . ?
C8 C58 H58A 109.5 . . ?
C8 C58 H58B 109.5 . . ?
C8 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C22 C59 Fe6 67.9(14) . . ?
C36 C59 Fe6 70.1(15) . . ?
C36 C59 C22 109(3) . . ?
C36 C59 C51 129(3) . . ?
C51 C59 Fe6 131.9(18) . . ?
C51 C59 C22 122(2) . . ?
O4 C60 H60A 110.5 . . ?
O4 C60 H60B 110.5 . . ?
O4 C60 C76 106(2) . . ?
H60A C60 H60B 108.6 . . ?
C76 C60 H60A 110.5 . . ?
C76 C60 H60B 110.5 . . ?
H61A C61 H61B 109.1 . . ?
C87 C61 H61A 111.1 . . ?
C87 C61 H61B 111.1 . . ?
C87 C61 C142 103(2) . . ?
C142 C61 H61A 111.1 . . ?
C142 C61 H61B 111.1 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C146 C62 H62A 109.5 . . ?
C146 C62 H62B 109.5 . . ?
C146 C62 H62C 109.5 . . ?
C13 C63 H63A 110.5 . . ?
C13 C63 H63B 110.5 . . ?
C13 C63 C67 106.3(19) . . ?
H63A C63 H63B 108.7 . . ?
C67 C63 H63A 110.5 . . ?
C67 C63 H63B 110.5 . . ?
O12 C64 H64A 110.3 . . ?
O12 C64 H64B 110.3 . . ?
O12 C64 C80 107(2) . . ?
H64A C64 H64B 108.5 . . ?
C80 C64 H64A 110.3 . . ?
C80 C64 H64B 110.3 . . ?
C28 C65 H65A 109.5 . . ?
C28 C65 H65B 109.5 . . ?
C28 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 H66A 110.7 . . ?
O6 C66 H66B 110.7 . . ?
O6 C66 C93 105(2) . . ?
H66A C66 H66B 108.8 . . ?
C93 C66 H66A 110.7 . . ?
C93 C66 H66B 110.7 . . ?
O9 C67 C63 104.3(18) . . ?
O9 C67 H67A 110.9 . . ?
O9 C67 H67B 110.9 . . ?
C63 C67 H67A 110.9 . . ?
C63 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
O3 C68 C12 109.2(16) . . ?
O3 C68 H68A 109.8 . . ?
O3 C68 H68B 109.8 . . ?
C12 C68 H68A 109.8 . . ?
C12 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
H69A C69 H69B 108.4 . . ?
C95 C69 H69A 110.0 . . ?
C95 C69 H69B 110.0 . . ?
C95 C69 C131 108(4) . . ?
C131 C69 H69A 110.0 . . ?
C131 C69 H69B 110.0 . . ?
C26 C70 Fe5 72.5(12) . . ?
C26 C70 C133 123(2) . . ?
C125 C70 Fe5 73.2(12) . . ?
C125 C70 C26 109.7(19) . . ?
C125 C70 C133 127(2) . . ?
C133 C70 Fe5 126.4(17) . . ?
C57 C71 H71A 111.0 . . ?
C57 C71 H71B 111.0 . . ?
C57 C71 C105 104(3) . . ?
H71A C71 H71B 109.0 . . ?
C105 C71 H71A 111.0 . . ?
C105 C71 H71B 111.0 . . ?
C21 C72 H72A 109.5 . . ?
C21 C72 H72B 109.5 . . ?
C21 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C34 C73 H73A 109.5 . . ?
C34 C73 H73B 109.5 . . ?
C34 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O5 C74 H74A 109.9 . . ?
O5 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C105 C74 O5 109(3) . . ?
C105 C74 H74A 109.9 . . ?
C105 C74 H74B 109.9 . . ?
C21 C75 Fe8 69.7(13) . . ?
C21 C75 C107 104(2) . . ?
C99 C75 Fe8 128(2) . . ?
C99 C75 C21 130(3) . . ?
C99 C75 C107 127(3) . . ?
C107 C75 Fe8 68.8(13) . . ?
C60 C76 H76A 111.0 . . ?
C60 C76 H76B 111.0 . . ?
H76A C76 H76B 109.0 . . ?
C92 C76 C60 104(2) . . ?
C92 C76 H76A 111.0 . . ?
C92 C76 H76B 111.0 . . ?
H77A C77 H77B 108.2 . . ?
C93 C77 H77A 109.8 . . ?
C93 C77 H77B 109.8 . . ?
C106 C77 H77A 109.8 . . ?
C106 C77 H77B 109.8 . . ?
C106 C77 C93 110(3) . . ?
C88 C78 Fe7 133(3) . . ?
C102 C78 Fe7 69.0(16) . . ?
C102 C78 C88 122(3) . . ?
C140 C78 Fe7 72.5(17) . . ?
C140 C78 C88 128(3) . . ?
C140 C78 C102 109(3) . . ?
O8 C79 H79A 111.0 . . ?
O8 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C97 C79 O8 104(2) . . ?
C97 C79 H79A 111.0 . . ?
C97 C79 H79B 111.0 . . ?
C64 C80 H80A 112.0 . . ?
C64 C80 H80B 112.0 . . ?
H80A C80 H80B 109.7 . . ?
C98 C80 C64 99(3) . . ?
C98 C80 H80A 112.0 . . ?
C98 C80 H80B 112.0 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C125 C81 H81A 109.5 . . ?
C125 C81 H81B 109.5 . . ?
C125 C81 H81C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C128 C82 H82A 109.5 . . ?
C128 C82 H82B 109.5 . . ?
C128 C82 H82C 109.5 . . ?
O4 C83 H83A 110.5 . . ?
O4 C83 H83B 110.5 . . ?
O4 C83 C92 105.9(19) . . ?
H83A C83 H83B 108.7 . . ?
C92 C83 H83A 110.5 . . ?
C92 C83 H83B 110.5 . . ?
O14 C84 H84A 110.3 . . ?
O14 C84 H84B 110.3 . . ?
O14 C84 C108 107(2) . . ?
H84A C84 H84B 108.6 . . ?
C108 C84 H84A 110.3 . . ?
C108 C84 H84B 110.3 . . ?
O13 C85 H85A 107.9 . . ?
O13 C85 H85B 107.9 . . ?
H85A C85 H85B 107.2 . . ?
C100 C85 O13 118(3) . . ?
C100 C85 H85A 107.9 . . ?
C100 C85 H85B 107.9 . . ?
C30 C86 H86A 109.5 . . ?
C30 C86 H86B 109.5 . . ?
C30 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O15 C87 H87A 110.1 . . ?
O15 C87 H87B 110.1 . . ?
C61 C87 O15 108(2) . . ?
C61 C87 H87A 110.1 . . ?
C61 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C78 C88 H88A 109.5 . . ?
C78 C88 H88B 109.5 . . ?
C78 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C103 C89 H89A 109.5 . . ?
C103 C89 H89B 109.5 . . ?
C103 C89 C145 111(2) . . ?
C145 C89 H89A 109.5 . . ?
C145 C89 H89B 109.5 . . ?
O14 C90 H90A 109.2 . . ?
O14 C90 H90B 109.2 . . ?
O14 C90 C96 112(2) . . ?
H90A C90 H90B 107.9 . . ?
C96 C90 H90A 109.2 . . ?
C96 C90 H90B 109.2 . . ?
O16 C91 H91A 110.5 . . ?
O16 C91 H91B 110.5 . . ?
O16 C91 C139 106(3) . . ?
H91A C91 H91B 108.7 . . ?
C139 C91 H91A 110.5 . . ?
C139 C91 H91B 110.5 . . ?
C76 C92 C83 105(2) . . ?
C76 C92 H92A 110.7 . . ?
C76 C92 H92B 110.7 . . ?
C83 C92 H92A 110.7 . . ?
C83 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
C66 C93 H93A 111.5 . . ?
C66 C93 H93B 111.5 . . ?
C77 C93 C66 101(2) . . ?
C77 C93 H93A 111.5 . . ?
C77 C93 H93B 111.5 . . ?
H93A C93 H93B 109.3 . . ?
O7 C94 H94A 111.3 . . ?
O7 C94 H94B 111.3 . . ?
O7 C94 C103 102(2) . . ?
H94A C94 H94B 109.2 . . ?
C103 C94 H94A 111.3 . . ?
C103 C94 H94B 111.3 . . ?
O18 C95 C69 102(4) . . ?
O18 C95 H95A 111.4 . . ?
O18 C95 H95B 111.4 . . ?
C69 C95 H95A 111.4 . . ?
C69 C95 H95B 111.4 . . ?
H95A C95 H95B 109.2 . . ?
C90 C96 H96A 111.8 . . ?
C90 C96 H96B 111.8 . . ?
H96A C96 H96B 109.5 . . ?
C108 C96 C90 100(2) . . ?
C108 C96 H96A 111.8 . . ?
C108 C96 H96B 111.8 . . ?
C79 C97 H97A 110.7 . . ?
C79 C97 H97B 110.7 . . ?
C79 C97 C152 105(2) . . ?
H97A C97 H97B 108.8 . . ?
C152 C97 H97A 110.7 . . ?
C152 C97 H97B 110.7 . . ?
C80 C98 H98A 109.7 . . ?
C80 C98 H98B 109.7 . . ?
C80 C98 C101 110(2) . . ?
H98A C98 H98B 108.2 . . ?
C101 C98 H98A 109.7 . . ?
C101 C98 H98B 109.7 . . ?
C75 C99 H99A 109.5 . . ?
C75 C99 H99B 109.5 . . ?
C75 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C55 C100 H10A 112.2 . . ?
C55 C100 H10B 112.2 . . ?
C85 C100 C55 98(3) . . ?
C85 C100 H10A 112.2 . . ?
C85 C100 H10B 112.2 . . ?
H10A C100 H10B 109.8 . . ?
O12 C101 C98 103(3) . . ?
O12 C101 H10C 111.1 . . ?
O12 C101 H10D 111.1 . . ?
C98 C101 H10C 111.1 . . ?
C98 C101 H10D 111.1 . . ?
H10C C101 H10D 109.1 . . ?
C56 C102 Fe7 131(2) . . ?
C78 C102 Fe7 69.6(16) . . ?
C78 C102 C56 129(3) . . ?
C146 C102 Fe7 71.8(17) . . ?
C146 C102 C56 122(3) . . ?
C146 C102 C78 109(3) . . ?
C89 C103 C94 107(2) . . ?
C89 C103 H10E 110.4 . . ?
C89 C103 H10F 110.4 . . ?
C94 C103 H10E 110.4 . . ?
C94 C103 H10F 110.4 . . ?
H10E C103 H10F 108.6 . . ?
C18 C104 H10G 109.5 . . ?
C18 C104 H10H 109.5 . . ?
C18 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C71 C105 H10L 112.2 . . ?
C71 C105 H10M 112.2 . . ?
C74 C105 C71 98(3) . . ?
C74 C105 H10L 112.2 . . ?
C74 C105 H10M 112.2 . . ?
H10L C105 H10M 109.8 . . ?
O6 C106 H10J 110.5 . . ?
O6 C106 H10K 110.5 . . ?
C77 C106 O6 106(3) . . ?
C77 C106 H10J 110.5 . . ?
C77 C106 H10K 110.5 . . ?
H10J C106 H10K 108.7 . . ?
C9 C107 Fe8 69.9(13) . . ?
C9 C107 C49 130(3) . . ?
C9 C107 C75 106(2) . . ?
C49 C107 Fe8 126.1(17) . . ?
C49 C107 C75 124(3) . . ?
C75 C107 Fe8 68.5(13) . . ?
C84 C108 H10N 110.9 . . ?
C84 C108 H10O 110.9 . . ?
C96 C108 C84 104(2) . . ?
C96 C108 H10N 110.9 . . ?
C96 C108 H10O 110.9 . . ?
H10N C108 H10O 108.9 . . ?
O18 C109 H10P 110.5 . . ?
O18 C109 H10Q 110.5 . . ?
O18 C109 C131 106(4) . . ?
H10P C109 H10Q 108.7 . . ?
C131 C109 H10P 110.5 . . ?
C131 C109 H10Q 110.5 . . ?
C31 O19 Ba1 127.1(12) . . ?
C112 O19 Ba1 124.2(12) . . ?
C112 O19 C31 108.7(16) . . ?
C1 C110 Fe1 69.3(10) . . ?
C1 C110 C15 125(2) . . ?
C5 C110 Fe1 70.2(10) . . ?
C5 C110 C1 110.1(18) . . ?
C5 C110 C15 125(2) . . ?
C15 C110 Fe1 129.7(15) . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C117 C111 H11A 109.5 . . ?
C117 C111 H11B 109.5 . . ?
C117 C111 H11C 109.5 . . ?
O19 C112 H11D 110.0 . . ?
O19 C112 H11E 110.0 . . ?
O19 C112 C121 108.5(19) . . ?
H11D C112 H11E 108.4 . . ?
C121 C112 H11D 110.0 . . ?
C121 C112 H11E 110.0 . . ?
H11F C113 H11G 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C119 C113 H11F 109.5 . . ?
C119 C113 H11G 109.5 . . ?
C119 C113 H11H 109.5 . . ?
C37 C114 H11I 109.5 . . ?
C37 C114 H11J 109.5 . . ?
C37 C114 H11K 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11L C115 H11M 109.5 . . ?
H11L C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
C120 C115 H11L 109.5 . . ?
C120 C115 H11M 109.5 . . ?
C120 C115 H11N 109.5 . . ?
C11 C116 H11O 109.5 . . ?
C11 C116 H11P 109.5 . . ?
C11 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C37 C117 Fe2 70.2(10) . . ?
C111 C117 Fe2 127.4(14) . . ?
C111 C117 C37 127(2) . . ?
C119 C117 Fe2 70.0(10) . . ?
C119 C117 C37 107.7(17) . . ?
C119 C117 C111 125(2) . . ?
C3 C118 H11R 109.5 . . ?
C3 C118 H11S 109.5 . . ?
C3 C118 H11T 109.5 . . ?
H11R C118 H11S 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C113 C119 Fe2 126.7(14) . . ?
C117 C119 Fe2 70.4(10) . . ?
C117 C119 C113 127.1(18) . . ?
C117 C119 C120 107.9(18) . . ?
C120 C119 Fe2 70.3(10) . . ?
C120 C119 C113 124.9(19) . . ?
C41 C120 Fe2 70.8(10) . . ?
C41 C120 C115 126.5(19) . . ?
C115 C120 Fe2 128.1(15) . . ?
C119 C120 Fe2 69.4(10) . . ?
C119 C120 C41 108.8(18) . . ?
C119 C120 C115 125(2) . . ?
C25 C121 C112 107(2) . . ?
C25 C121 H12C 110.3 . . ?
C25 C121 H12D 110.3 . . ?
C112 C121 H12C 110.3 . . ?
C112 C121 H12D 110.3 . . ?
H12C C121 H12D 108.5 . . ?
C122 O20 Ba1 123.1(13) . . ?
C122 O20 C123 107.9(17) . . ?
C123 O20 Ba1 127.5(13) . . ?
O20 C122 H12E 110.9 . . ?
O20 C122 H12F 110.9 . . ?
O20 C122 C124 104.1(19) . . ?
H12E C122 H12F 109.0 . . ?
C124 C122 H12E 110.9 . . ?
C124 C122 H12F 110.9 . . ?
O20 C123 H12G 111.8 . . ?
O20 C123 H12H 111.8 . . ?
O20 C123 C126 100(2) . . ?
H12G C123 H12H 109.5 . . ?
C126 C123 H12G 111.8 . . ?
C126 C123 H12H 111.8 . . ?
C122 C124 H12I 111.2 . . ?
C122 C124 H12J 111.2 . . ?
H12I C124 H12J 109.1 . . ?
C126 C124 C122 103(2) . . ?
C126 C124 H12I 111.2 . . ?
C126 C124 H12J 111.2 . . ?
C52 C125 Fe5 70.8(12) . . ?
C52 C125 C70 105(2) . . ?
C52 C125 C81 130(2) . . ?
C70 C125 Fe5 66.1(12) . . ?
C70 C125 C81 125(2) . . ?
C81 C125 Fe5 127.4(16) . . ?
C123 C126 H12K 109.6 . . ?
C123 C126 H12L 109.6 . . ?
C124 C126 C123 110(2) . . ?
C124 C126 H12K 109.6 . . ?
C124 C126 H12L 109.6 . . ?
H12K C126 H12L 108.1 . . ?
C26 C127 Fe5 70.7(13) . . ?
C26 C127 C130 124(2) . . ?
C52 C127 Fe5 71.5(13) . . ?
C52 C127 C26 115(2) . . ?
C52 C127 C130 121(2) . . ?
C130 C127 Fe5 126.3(18) . . ?
C28 C128 Fe3 72.3(13) . . ?
C28 C128 C30 110(2) . . ?
C28 C128 C82 125(2) . . ?
C30 C128 Fe3 70.8(13) . . ?
C30 C128 C82 125(2) . . ?
C82 C128 Fe3 127.7(16) . . ?
C52 C129 H12M 109.5 . . ?
C52 C129 H12N 109.5 . . ?
C52 C129 H12O 109.5 . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C127 C130 H13C 109.5 . . ?
C127 C130 H13D 109.5 . . ?
C127 C130 H13E 109.5 . . ?
H13C C130 H13D 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C69 C131 H13F 111.7 . . ?
C69 C131 H13G 111.7 . . ?
C109 C131 C69 100(3) . . ?
C109 C131 H13F 111.7 . . ?
C109 C131 H13G 111.7 . . ?
H13F C131 H13G 109.5 . . ?
C26 C132 H13H 109.5 . . ?
C26 C132 H13I 109.5 . . ?
C26 C132 H13J 109.5 . . ?
H13H C132 H13I 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
C70 C133 H13K 109.5 . . ?
C70 C133 H13L 109.5 . . ?
C70 C133 H13M 109.5 . . ?
H13K C133 H13L 109.5 . . ?
H13K C133 H13M 109.5 . . ?
H13L C133 H13M 109.5 . . ?
H13N C134 H13O 108.9 . . ?
C136 C134 H13N 110.9 . . ?
C136 C134 H13O 110.9 . . ?
C136 C134 C139 104(3) . . ?
C139 C134 H13N 110.9 . . ?
C139 C134 H13O 110.9 . . ?
O10 C135 H13P 111.0 . . ?
O10 C135 H13Q 111.0 . . ?
O10 C135 C144 104(2) . . ?
H13P C135 H13Q 109.0 . . ?
C144 C135 H13P 111.0 . . ?
C144 C135 H13Q 111.0 . . ?
O16 C136 H13R 109.9 . . ?
O16 C136 H13S 109.9 . . ?
C134 C136 O16 109(3) . . ?
C134 C136 H13R 109.9 . . ?
C134 C136 H13S 109.9 . . ?
H13R C136 H13S 108.3 . . ?
O10 C137 H13T 109.8 . . ?
O10 C137 H13U 109.8 . . ?
H13T C137 H13U 108.3 . . ?
C138 C137 O10 109(3) . . ?
C138 C137 H13T 109.8 . . ?
C138 C137 H13U 109.8 . . ?
C137 C138 H13V 111.4 . . ?
C137 C138 H13W 111.4 . . ?
C137 C138 C144 102(3) . . ?
H13V C138 H13W 109.3 . . ?
C144 C138 H13V 111.4 . . ?
C144 C138 H13W 111.4 . . ?
C91 C139 C134 100(3) . . ?
C91 C139 H13X 111.9 . . ?
C91 C139 H13Y 111.9 . . ?
C134 C139 H13X 111.9 . . ?
C134 C139 H13Y 111.9 . . ?
H13X C139 H13Y 109.6 . . ?
C78 C140 Fe7 69.7(18) . . ?
C78 C140 C141 107(3) . . ?
C78 C140 C143 126(3) . . ?
C141 C140 Fe7 66.4(15) . . ?
C141 C140 C143 127(3) . . ?
C143 C140 Fe7 127(2) . . ?
C35 C141 Fe7 126(2) . . ?
C140 C141 Fe7 72.0(16) . . ?
C140 C141 C35 122(3) . . ?
C146 C141 Fe7 71.8(17) . . ?
C146 C141 C35 130(3) . . ?
C146 C141 C140 107(3) . . ?
C33 C142 C61 101(2) . . ?
C33 C142 H14A 111.6 . . ?
C33 C142 H14B 111.6 . . ?
C61 C142 H14A 111.6 . . ?
C61 C142 H14B 111.6 . . ?
H14A C142 H14B 109.4 . . ?
C140 C143 H14C 109.5 . . ?
C140 C143 H14D 109.5 . . ?
C140 C143 H14E 109.5 . . ?
H14C C143 H14D 109.5 . . ?
H14C C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C135 C144 C138 104(3) . . ?
C135 C144 H14Q 111.0 . . ?
C135 C144 H14R 111.0 . . ?
C138 C144 H14Q 111.0 . . ?
C138 C144 H14R 111.0 . . ?
H14Q C144 H14R 109.0 . . ?
O7 C145 H14F 111.5 . . ?
O7 C145 H14G 111.5 . . ?
C89 C145 O7 101(2) . . ?
C89 C145 H14F 111.5 . . ?
C89 C145 H14G 111.5 . . ?
H14F C145 H14G 109.3 . . ?
P35 P39 Fe4 63.2(5) . . ?
P35 P39 P40 106.2(8) . . ?
P40 P39 Fe4 64.4(6) . . ?
P11 P40 Fe4 60.4(4) . . ?
P11 P40 P39 103.7(7) . . ?
P39 P40 Fe4 63.3(6) . . ?
C62 C146 Fe7 123(2) . . ?
C102 C146 Fe7 70.0(18) . . ?
C102 C146 C62 133(3) . . ?
C102 C146 C141 108(3) . . ?
C141 C146 Fe7 67.6(16) . . ?
C141 C146 C62 119(3) . . ?
C10 C147 Fe4 69.5(13) . . ?
C42 C147 Fe4 73.1(13) . . ?
C42 C147 C10 106(2) . . ?
C148 C147 Fe4 127(2) . . ?
C148 C147 C10 126(2) . . ?
C148 C147 C42 127(3) . . ?
C147 C148 H14H 109.5 . . ?
C147 C148 H14I 109.5 . . ?
C147 C148 H14J 109.5 . . ?
H14H C148 H14I 109.5 . . ?
H14H C148 H14J 109.5 . . ?
H14I C148 H14J 109.5 . . ?
C10 C149 H14K 109.5 . . ?
C10 C149 H14L 109.5 . . ?
C10 C149 H14M 109.5 . . ?
H14K C149 H14L 109.5 . . ?
H14K C149 H14M 109.5 . . ?
H14L C149 H14M 109.5 . . ?
O8 C150 H15A 110.8 . . ?
O8 C150 H15B 110.8 . . ?
H15A C150 H15B 108.9 . . ?
C152 C150 O8 105(2) . . ?
C152 C150 H15A 110.8 . . ?
C152 C150 H15B 110.8 . . ?
C42 C151 H15C 109.5 . . ?
C42 C151 H15D 109.5 . . ?
C42 C151 H15E 109.5 . . ?
H15C C151 H15D 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C97 C152 H15F 109.9 . . ?
C97 C152 H15G 109.9 . . ?
C150 C152 C97 109(3) . . ?
C150 C152 H15F 109.9 . . ?
C150 C152 H15G 109.9 . . ?
H15F C152 H15G 108.3 . . ?
C17 C153 H15H 109.5 . . ?
C17 C153 H15I 109.5 . . ?
C17 C153 H15J 109.5 . . ?
H15H C153 H15I 109.5 . . ?
H15H C153 H15J 109.5 . . ?
H15I C153 H15J 109.5 . . ?
C24 C154 H15N 109.5 . . ?
C24 C154 H15O 109.5 . . ?
C24 C154 H15P 109.5 . . ?
H15N C154 H15O 109.5 . . ?
H15N C154 H15P 109.5 . . ?
H15O C154 H15P 109.5 . . ?
C38 C155 H15Q 111.0 . . ?
C38 C155 H15R 111.0 . . ?
C43 C155 C38 104.0(19) . . ?
C43 C155 H15Q 111.0 . . ?
C43 C155 H15R 111.0 . . ?
H15Q C155 H15R 109.0 . . ?
H15S C156 H15T 108.6 . . ?
C158 C156 H15S 110.3 . . ?
C158 C156 H15T 110.3 . . ?
C158 C156 C160 107(2) . . ?
C160 C156 H15S 110.3 . . ?
C160 C156 H15T 110.3 . . ?
O11 C157 C43 102.7(18) . . ?
O11 C157 H15U 111.2 . . ?
O11 C157 H15V 111.2 . . ?
C43 C157 H15U 111.2 . . ?
C43 C157 H15V 111.2 . . ?
H15U C157 H15V 109.1 . . ?
C4 C158 H15W 112.2 . . ?
C4 C158 H15X 112.2 . . ?
C156 C158 C4 98(2) . . ?
C156 C158 H15W 112.2 . . ?
C156 C158 H15X 112.2 . . ?
H15W C158 H15X 109.8 . . ?
C9 C159 H15Y 109.5 . . ?
C9 C159 H 109.5 . . ?
C9 C159 HA 109.5 . . ?
H15Y C159 H 109.5 . . ?
H15Y C159 HA 109.5 . . ?
H C159 HA 109.5 . . ?
O17 C160 C156 103(2) . . ?
O17 C160 H16C 111.2 . . ?
O17 C160 H16D 111.2 . . ?
C156 C160 H16C 111.2 . . ?
C156 C160 H16D 111.2 . . ?
H16C C160 H16D 109.1 . . ?
C172 O23 C169 109(3) . . ?
O23 C169 H16E 110.7 . . ?
O23 C169 H16F 110.7 . . ?
O23 C169 C170 105(3) . . ?
H16E C169 H16F 108.8 . . ?
C170 C169 H16E 110.7 . . ?
C170 C169 H16F 110.7 . . ?
C169 C170 H17A 111.7 . . ?
C169 C170 H17B 111.7 . . ?
C169 C170 C171 100(2) . . ?
H17A C170 H17B 109.5 . . ?
C171 C170 H17A 111.7 . . ?
C171 C170 H17B 111.7 . . ?
C170 C171 H17C 111.4 . . ?
C170 C171 H17D 111.4 . . ?
H17C C171 H17D 109.3 . . ?
C172 C171 C170 102(3) . . ?
C172 C171 H17C 111.4 . . ?
C172 C171 H17D 111.4 . . ?
O23 C172 C171 106(3) . . ?
O23 C172 H17E 110.6 . . ?
O23 C172 H17F 110.6 . . ?
C171 C172 H17E 110.6 . . ?
C171 C172 H17F 110.6 . . ?
H17E C172 H17F 108.7 . . ?
C173 O24 C176 109(3) . . ?
O24 C173 H17G 110.2 . . ?
O24 C173 H17H 110.2 . . ?
O24 C173 C174 108(3) . . ?
H17G C173 H17H 108.5 . . ?
C174 C173 H17G 110.2 . . ?
C174 C173 H17H 110.2 . . ?
C173 C174 H17I 111.4 . . ?
C173 C174 H17J 111.4 . . ?
C173 C174 C175 102(2) . . ?
H17I C174 H17J 109.2 . . ?
C175 C174 H17I 111.4 . . ?
C175 C174 H17J 111.4 . . ?
C174 C175 H17K 111.5 . . ?
C174 C175 H17L 111.5 . . ?
C174 C175 C176 101(2) . . ?
H17K C175 H17L 109.3 . . ?
C176 C175 H17K 111.5 . . ?
C176 C175 H17L 111.5 . . ?
O24 C176 C175 106(3) . . ?
O24 C176 H17M 110.5 . . ?
O24 C176 H17N 110.5 . . ?
C175 C176 H17M 110.5 . . ?
C175 C176 H17N 110.5 . . ?
H17M C176 H17N 108.7 . . ?
C177 O25 C180 109(3) . . ?
O25 C177 H17O 110.4 . . ?
O25 C177 H17P 110.4 . . ?
O25 C177 C178 106(3) . . ?
H17O C177 H17P 108.6 . . ?
C178 C177 H17O 110.4 . . ?
C178 C177 H17P 110.4 . . ?
C177 C178 H17Q 111.4 . . ?
C177 C178 H17R 111.4 . . ?
C177 C178 C179 102(2) . . ?
H17Q C178 H17R 109.3 . . ?
C179 C178 H17Q 111.4 . . ?
C179 C178 H17R 111.4 . . ?
C178 C179 H17S 111.8 . . ?
C178 C179 H17T 111.8 . . ?
H17S C179 H17T 109.5 . . ?
C180 C179 C178 100(2) . . ?
C180 C179 H17S 111.8 . . ?
C180 C179 H17T 111.8 . . ?
O25 C180 C179 105(3) . . ?
O25 C180 H18A 110.8 . . ?
O25 C180 H18B 110.8 . . ?
C179 C180 H18A 110.8 . . ?
C179 C180 H18B 110.8 . . ?
H18A C180 H18B 108.8 . . ?
C184 O26 C181 98(3) . . ?
O26 C181 H18C 110.9 . . ?
O26 C181 H18D 110.9 . . ?
O26 C181 C182 104(3) . . ?
H18C C181 H18D 109.0 . . ?
C182 C181 H18C 110.9 . . ?
C182 C181 H18D 110.9 . . ?
C181 C182 H18E 111.5 . . ?
C181 C182 H18F 111.5 . . ?
H18E C182 H18F 109.3 . . ?
C183 C182 C181 101.2(18) . . ?
C183 C182 H18E 111.5 . . ?
C183 C182 H18F 111.5 . . ?
C182 C183 H18G 111.3 . . ?
C182 C183 H18H 111.3 . . ?
H18G C183 H18H 109.2 . . ?
C184 C183 C182 102.4(16) . . ?
C184 C183 H18G 111.3 . . ?
C184 C183 H18H 111.3 . . ?
O26 C184 C183 106(3) . . ?
O26 C184 H18I 110.6 . . ?
O26 C184 H18J 110.6 . . ?
C183 C184 H18I 110.6 . . ?
C183 C184 H18J 110.6 . . ?
H18I C184 H18J 108.7 . . ?
P30 P41 P45 108.3(6) . . ?
P44 P41 P30 85.5(6) . . ?
P44 P41 P45 122.1(8) . . ?
P44 P42 Fe7 63.8(6) . . ?
P46 P42 Fe7 63.0(5) . . ?
P46 P42 P44 99.6(8) . . ?
P11 P43 Fe4 61.5(4) . . ?
P35 P43 Fe4 65.3(5) . . ?
P35 P43 P11 109.1(7) . . ?
P41 P44 Fe7 96.3(7) . . ?
P41 P44 P42 111.6(8) . . ?
P42 P44 Fe7 62.7(5) . . ?
P41 P45 P11 112.4(7) . . ?
P47 P45 P11 92.8(7) . . ?
P47 P45 P41 112.6(10) . . ?
Fe7 P46 Ba5 145.9(6) . . ?
P30 P46 Fe7 62.9(4) . . ?
P30 P46 P42 100.8(7) . . ?
P30 P46 Ba5 84.6(6) . . ?
P42 P46 Fe7 64.0(5) . . ?
P42 P46 Ba5 137.5(9) . . ?
Fe4 P47 P35 58.7(5) . . ?
P45 P47 Fe4 88.7(7) . . ?
P45 P47 P35 103.8(9) . . ?
P11 Ba5 P30 72.77(14) . . ?
P11 Ba5 P36 85.4(3) . . ?
P36 Ba5 P30 37.0(2) . . ?
O7 Ba5 P11 143.0(4) . . ?
O7 Ba5 P30 111.1(3) . . ?
O7 Ba5 P36 80.1(4) . . ?
O7 Ba5 P46 90.8(5) . . ?
O8 Ba5 P11 141.0(4) . . ?
O8 Ba5 P30 76.3(4) . . ?
O8 Ba5 P36 83.9(5) . . ?
O8 Ba5 O7 71.0(5) . . ?
O8 Ba5 P46 94.7(5) . . ?
O12 Ba5 P11 84.8(5) . . ?
O12 Ba5 P30 90.0(4) . . ?
O12 Ba5 P36 126.3(4) . . ?
O12 Ba5 O7 130.9(6) . . ?
O12 Ba5 O8 72.0(6) . . ?
O12 Ba5 O13 142.8(5) . . ?
O12 Ba5 P46 123.5(5) . . ?
O13 Ba5 P11 74.4(4) . . ?
O13 Ba5 P30 112.0(4) . . ?
O13 Ba5 P36 83.0(4) . . ?
O13 Ba5 O7 70.1(5) . . ?
O13 Ba5 O8 140.6(5) . . ?
O13 Ba5 P46 79.3(4) . . ?
O15 Ba5 P11 105.1(4) . . ?
O15 Ba5 P30 165.6(6) . . ?
O15 Ba5 P36 157.1(6) . . ?
O15 Ba5 O7 79.5(6) . . ?
O15 Ba5 O8 99.1(5) . . ?
O15 Ba5 O12 75.6(7) . . ?
O15 Ba5 O13 80.4(6) . . ?
O15 Ba5 P46 159.5(6) . . ?
P46 Ba5 P11 72.2(4) . . ?
P46 Ba5 P30 34.3(3) . . ?
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
Ba1 P1 3.543(5) . ?
Ba1 P3 3.337(5) . ?
Ba1 P8 3.323(5) . ?
Ba1 O1 2.725(14) . ?
Ba1 O2 2.753(13) . ?
Ba1 O3 2.749(13) . ?
Ba1 O19 2.790(13) . ?
Ba1 O20 2.719(15) . ?
Ba2 P16 3.564(6) . ?
Ba2 P24 3.358(6) . ?
Ba2 P27 3.393(7) . ?
Ba2 O4 2.716(15) . ?
Ba2 O6 2.662(17) . ?
Ba2 O9 2.774(14) . ?
Ba2 O11 2.780(15) . ?
Ba2 O17 2.647(15) . ?
Ba3 P14 3.528(6) . ?
Ba3 P22 3.207(6) . ?
Ba3 P29 3.542(8) . ?
Ba3 O5 2.701(17) . ?
Ba3 O10 2.709(18) . ?
Ba3 O14 2.794(19) . ?
Ba3 O16 2.73(2) . ?
Ba3 O18 2.76(3) . ?
Fe1 P1 2.328(5) . ?
Fe1 P2 2.306(5) . ?
Fe1 P3 2.306(5) . ?
Fe1 P5 2.310(6) . ?
Fe1 C1 2.080(17) . ?
Fe1 C3 2.062(16) . ?
Fe1 C5 2.092(17) . ?
Fe1 C11 2.054(18) . ?
Fe1 C110 2.110(18) . ?
Fe2 P8 2.295(6) . ?
Fe2 P18 2.335(7) . ?
Fe2 P25 2.299(7) . ?
Fe2 P26 2.322(6) . ?
Fe2 C37 2.10(2) . ?
Fe2 C41 2.105(16) . ?
Fe2 C117 2.071(18) . ?
Fe2 C119 2.066(17) . ?
Fe2 C120 2.078(18) . ?
Fe3 P7 2.322(6) . ?
Fe3 P15 2.284(7) . ?
Fe3 P20 2.328(7) . ?
Fe3 P31 2.334(6) . ?
Fe3 C8 2.03(2) . ?
Fe3 C28 2.126(19) . ?
Fe3 C30 2.13(2) . ?
Fe3 C46 2.024(19) . ?
Fe3 C128 2.09(2) . ?
Fe4 P11 2.270(6) . ?
Fe4 P35 2.314(8) . ?
Fe4 C10 2.10(2) . ?
Fe4 C17 2.06(3) . ?
Fe4 C18 2.14(3) . ?
Fe4 C42 2.16(2) . ?
Fe4 P39 2.384(16) . ?
Fe4 P40 2.408(13) . ?
Fe4 C147 2.09(2) . ?
Fe4 P43 2.370(14) . ?
Fe4 P47 2.262(17) . ?
Fe5 P9 2.317(6) . ?
Fe5 P12 2.346(8) . ?
Fe5 P22 2.268(7) . ?
Fe5 P29 2.320(6) . ?
Fe5 C26 2.10(2) . ?
Fe5 C52 2.10(2) . ?
Fe5 C70 2.00(2) . ?
Fe5 C125 2.09(2) . ?
Fe5 C127 2.10(2) . ?
Fe6 P6 2.331(6) . ?
Fe6 P17 2.318(6) . ?
Fe6 P19 2.308(8) . ?
Fe6 P23 2.324(6) . ?
Fe6 C22 2.08(2) . ?
Fe6 C34 2.11(2) . ?
Fe6 C36 2.09(2) . ?
Fe6 C54 2.09(2) . ?
Fe6 C59 2.12(3) . ?
Fe7 P30 2.308(7) . ?
Fe7 P34 2.243(11) . ?
Fe7 P36 2.260(11) . ?
Fe7 P37 2.316(10) . ?
Fe7 C78 2.07(3) . ?
Fe7 C102 2.06(3) . ?
Fe7 C140 2.10(3) . ?
Fe7 C141 2.02(3) . ?
Fe7 C146 2.08(3) . ?
Fe7 P42 2.399(14) . ?
Fe7 P44 2.423(16) . ?
Fe7 P46 2.378(13) . ?
Fe8 P10 2.324(7) . ?
Fe8 P24 2.286(7) . ?
Fe8 P27 2.302(6) . ?
Fe8 P32 2.375(10) . ?
Fe8 C9 2.083(18) . ?
Fe8 C21 2.09(2) . ?
Fe8 C24 2.11(2) . ?
Fe8 C75 2.09(2) . ?
Fe8 C107 2.09(2) . ?
P1 P2 2.149(7) . ?
P1 P3 2.145(7) . ?
P2 P4 2.154(8) . ?
P3 P5 2.149(8) . ?
P4 P5 2.163(8) . ?
P4 P21 2.194(8) . ?
P6 P19 2.143(11) . ?
P6 P23 2.129(11) . ?
P7 P14 2.184(9) . ?
P7 P20 2.130(9) . ?
P8 P18 2.127(10) . ?
P8 P21 2.192(8) . ?
P9 P12 2.140(9) . ?
P9 P13 2.151(9) . ?
P10 P28 2.170(10) . ?
P10 P32 2.146(10) . ?
P11 P33 2.216(12) . ?
P11 P40 2.065(13) . ?
P11 P43 2.033(16) . ?
P11 P45 2.242(13) . ?
P11 Ba5 3.365(6) . ?
P12 P29 2.127(11) . ?
P13 P14 2.239(8) . ?
P13 P22 2.146(9) . ?
P14 P15 2.171(8) . ?
P15 P31 2.129(10) . ?
P16 P17 2.212(9) . ?
P16 P19 2.145(8) . ?
P16 P28 2.222(8) . ?
P17 P23 2.147(9) . ?
P18 P26 2.104(13) . ?
P20 P31 2.137(10) . ?
P21 P25 2.177(9) . ?
P22 P29 2.230(11) . ?
P24 P27 2.158(11) . ?
P24 P28 2.132(9) . ?
P25 P26 2.118(14) . ?
P27 P32 2.144(13) . ?
P30 P34 2.190(13) . ?
P30 P36 2.199(13) . ?
P30 P41 2.137(13) . ?
P30 P46 2.004(15) . ?
P30 Ba5 3.541(6) . ?
P33 P35 2.268(13) . ?
P33 P38 2.218(13) . ?
P34 P38 2.198(14) . ?
P35 P39 1.984(17) . ?
P35 P43 1.839(16) . ?
P35 P47 2.45(2) . ?
P36 P37 2.170(15) . ?
P36 Ba5 3.370(11) . ?
P37 P38 2.141(14) . ?
O1 C6 1.44(2) . ?
O1 C7 1.44(2) . ?
O2 C27 1.42(3) . ?
O2 C29 1.43(3) . ?
O3 C39 1.42(2) . ?
O3 C68 1.36(2) . ?
C1 C3 1.45(3) . ?
C1 C40 1.50(3) . ?
C1 C110 1.40(3) . ?
O4 C60 1.43(3) . ?
O4 C83 1.49(2) . ?
O5 C57 1.43(4) . ?
O5 C74 1.43(3) . ?
O6 C66 1.41(3) . ?
O6 C106 1.43(3) . ?
O7 C94 1.43(3) . ?
O7 C145 1.48(2) . ?
O7 Ba5 2.769(15) . ?
O8 C79 1.54(3) . ?
O8 C150 1.48(3) . ?
O8 Ba5 2.765(17) . ?
O9 C45 1.41(3) . ?
O9 C67 1.42(2) . ?
O10 C135 1.43(3) . ?
O10 C137 1.43(4) . ?
O11 C38 1.40(3) . ?
O11 C157 1.44(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C12 1.56(3) . ?
C2 C39 1.54(2) . ?
C3 C11 1.40(3) . ?
C3 C118 1.51(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O17 1.39(3) . ?
C4 C158 1.49(4) . ?
C5 C11 1.42(3) . ?
C5 C14 1.49(3) . ?
C5 C110 1.38(3) . ?
O12 C64 1.45(4) . ?
O12 C101 1.49(3) . ?
O12 Ba5 2.72(2) . ?
O13 C32 1.44(4) . ?
O13 C85 1.38(3) . ?
O13 Ba5 2.756(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C23 1.53(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C16 1.47(3) . ?
C8 C30 1.36(4) . ?
C8 C46 1.44(3) . ?
C8 C58 1.52(3) . ?
C9 C24 1.36(3) . ?
C9 C107 1.42(4) . ?
C9 C159 1.50(3) . ?
C10 C17 1.42(4) . ?
C10 C147 1.49(3) . ?
C10 C149 1.53(3) . ?
C11 C116 1.55(3) . ?
O14 C84 1.35(3) . ?
O14 C90 1.47(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C68 1.54(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C45 1.58(3) . ?
C13 C63 1.43(3) . ?
C14 H14N 0.9800 . ?
C14 H14O 0.9800 . ?
C14 H14P 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C15 H15M 0.9800 . ?
C15 C110 1.46(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C23 1.61(3) . ?
C17 C18 1.44(4) . ?
C17 C153 1.49(4) . ?
C18 C42 1.43(4) . ?
C18 C104 1.49(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C41 1.44(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C29 1.49(3) . ?
C20 C44 1.47(3) . ?
C21 C24 1.41(3) . ?
C21 C72 1.52(3) . ?
C21 C75 1.47(4) . ?
O15 C33 1.49(3) . ?
O15 C87 1.48(3) . ?
O15 Ba5 2.695(17) . ?
C22 C34 1.48(4) . ?
C22 C47 1.49(3) . ?
C22 C59 1.48(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C154 1.51(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C31 1.53(3) . ?
C25 C121 1.43(4) . ?
C26 C70 1.49(3) . ?
C26 C127 1.38(3) . ?
C26 C132 1.46(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C44 1.46(3) . ?
C28 C46 1.36(3) . ?
C28 C65 1.46(3) . ?
C28 C128 1.38(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C86 1.47(4) . ?
C30 C128 1.48(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O19 1.43(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C55 1.37(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C142 1.51(4) . ?
C34 C54 1.48(3) . ?
C34 C73 1.45(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C141 1.62(4) . ?
C36 C50 1.50(3) . ?
C36 C54 1.47(4) . ?
C36 C59 1.33(3) . ?
C37 C41 1.40(3) . ?
C37 C114 1.57(3) . ?
C37 C117 1.47(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C155 1.57(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O16 C91 1.38(4) . ?
O16 C136 1.40(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C160 1.42(3) . ?
C41 C120 1.44(3) . ?
C42 C147 1.41(4) . ?
C42 C151 1.55(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C155 1.51(3) . ?
C43 C157 1.54(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O18 C95 1.49(5) . ?
O18 C109 1.48(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C53 1.54(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C54 1.47(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C107 1.47(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C59 1.45(4) . ?
C52 C125 1.41(3) . ?
C52 C127 1.33(3) . ?
C52 C129 1.56(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C100 1.59(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C102 1.46(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C71 1.49(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C76 1.52(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C87 1.45(4) . ?
C61 C142 1.57(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C146 1.53(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C67 1.56(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C80 1.60(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C93 1.61(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C95 1.50(5) . ?
C69 C131 1.57(6) . ?
C70 C125 1.43(3) . ?
C70 C133 1.51(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C105 1.56(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C105 1.40(4) . ?
C75 C99 1.40(4) . ?
C75 C107 1.52(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C92 1.50(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C93 1.45(4) . ?
C77 C106 1.41(4) . ?
C78 C88 1.55(5) . ?
C78 C102 1.46(4) . ?
C78 C140 1.35(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C97 1.49(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C98 1.48(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C125 1.47(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C128 1.56(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C92 1.54(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C108 1.53(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C100 1.38(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C103 1.39(4) . ?
C89 C145 1.46(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C96 1.49(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C139 1.51(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C103 1.52(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C108 1.48(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C152 1.53(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C101 1.58(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C146 1.35(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 C131 1.55(5) . ?
O19 C112 1.36(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C117 1.47(3) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 C121 1.51(3) . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 C119 1.53(3) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 C120 1.50(3) . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C117 C119 1.40(3) . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C119 C120 1.43(3) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O20 C122 1.45(3) . ?
O20 C123 1.49(3) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C124 1.54(3) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C126 1.61(3) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C126 1.43(4) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 C130 1.61(3) . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C133 H13M 0.9800 . ?
C134 H13N 0.9900 . ?
C134 H13O 0.9900 . ?
C134 C136 1.37(4) . ?
C134 C139 1.53(5) . ?
C135 H13P 0.9900 . ?
C135 H13Q 0.9900 . ?
C135 C144 1.50(2) . ?
C136 H13R 0.9900 . ?
C136 H13S 0.9900 . ?
C137 H13T 0.9900 . ?
C137 H13U 0.9900 . ?
C137 C138 1.42(4) . ?
C138 H13V 0.9900 . ?
C138 H13W 0.9900 . ?
C138 C144 1.50(2) . ?
C139 H13X 0.9900 . ?
C139 H13Y 0.9900 . ?
C140 C141 1.46(4) . ?
C140 C143 1.55(4) . ?
C141 C146 1.43(4) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C144 H14Q 0.9900 . ?
C144 H14R 0.9900 . ?
C145 H14F 0.9900 . ?
C145 H14G 0.9900 . ?
P39 P40 2.112(18) . ?
C147 C148 1.41(4) . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C148 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C152 1.42(4) . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 H15F 0.9900 . ?
C152 H15G 0.9900 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C154 H15N 0.9800 . ?
C154 H15O 0.9800 . ?
C154 H15P 0.9800 . ?
C155 H15Q 0.9900 . ?
C155 H15R 0.9900 . ?
C156 H15S 0.9900 . ?
C156 H15T 0.9900 . ?
C156 C158 1.49(4) . ?
C156 C160 1.54(3) . ?
C157 H15U 0.9900 . ?
C157 H15V 0.9900 . ?
C158 H15W 0.9900 . ?
C158 H15X 0.9900 . ?
C159 H15Y 0.9800 . ?
C159 H 0.9800 . ?
C159 HA 0.9800 . ?
C160 H16C 0.9900 . ?
C160 H16D 0.9900 . ?
O23 C169 1.45(2) . ?
O23 C172 1.45(2) . ?
C169 H16E 0.9900 . ?
C169 H16F 0.9900 . ?
C169 C170 1.54(2) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.54(2) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.537(19) . ?
C172 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
O24 C173 1.44(2) . ?
O24 C176 1.44(2) . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C173 C174 1.53(2) . ?
C174 H17I 0.9900 . ?
C174 H17J 0.9900 . ?
C174 C175 1.537(19) . ?
C175 H17K 0.9900 . ?
C175 H17L 0.9900 . ?
C175 C176 1.541(19) . ?
C176 H17M 0.9900 . ?
C176 H17N 0.9900 . ?
O25 C177 1.43(2) . ?
O25 C180 1.44(2) . ?
C177 H17O 0.9900 . ?
C177 H17P 0.9900 . ?
C177 C178 1.528(19) . ?
C178 H17Q 0.9900 . ?
C178 H17R 0.9900 . ?
C178 C179 1.54(2) . ?
C179 H17S 0.9900 . ?
C179 H17T 0.9900 . ?
C179 C180 1.531(19) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
O26 C181 1.44(2) . ?
O26 C184 1.44(2) . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
C181 C182 1.534(19) . ?
C182 H18E 0.9900 . ?
C182 H18F 0.9900 . ?
C182 C183 1.532(19) . ?
C183 H18G 0.9900 . ?
C183 H18H 0.9900 . ?
C183 C184 1.531(19) . ?
C184 H18I 0.9900 . ?
C184 H18J 0.9900 . ?
P41 P44 2.10(2) . ?
P41 P45 2.20(2) . ?
P42 P44 2.17(2) . ?
P42 P46 2.13(2) . ?
P45 P47 2.08(3) . ?
P46 Ba5 3.114(16) . ?
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
Ba1 O1 C6 C23 128.1(14) . . . . ?
Ba1 O1 C7 C16 -132.5(16) . . . . ?
Ba1 O2 C27 C44 -156.0(15) . . . . ?
Ba1 O2 C29 C20 146.6(14) . . . . ?
Ba1 O3 C39 C2 -150.6(12) . . . . ?
Ba1 O3 C68 C12 173.3(14) . . . . ?
Ba1 O19 C112 C121 173.4(16) . . . . ?
Ba1 O20 C122 C124 -128.0(16) . . . . ?
Ba1 O20 C123 C126 140.7(14) . . . . ?
Ba2 O4 C60 C76 119.5(18) . . . . ?
Ba2 O4 C83 C92 -127.2(18) . . . . ?
Ba2 O6 C66 C93 168.8(16) . . . . ?
Ba2 O6 C106 C77 173.9(19) . . . . ?
Ba2 O9 C45 C13 -132.6(13) . . . . ?
Ba2 O9 C67 C63 146.5(14) . . . . ?
Ba2 O11 C38 C155 138.7(16) . . . . ?
Ba2 O11 C157 C43 -128.9(15) . . . . ?
Ba2 O17 C160 C156 145.7(17) . . . . ?
Ba3 O5 C57 C71 -156.9(18) . . . . ?
Ba3 O5 C74 C105 132(2) . . . . ?
Ba3 O10 C135 C144 133.5(19) . . . . ?
Ba3 O10 C137 C138 -156(2) . . . . ?
Ba3 O14 C84 C108 -154(2) . . . . ?
Ba3 O14 C90 C96 171(3) . . . . ?
Ba3 O16 C91 C139 174(2) . . . . ?
Ba3 O16 C136 C134 163(3) . . . . ?
Ba3 O18 C95 C69 132(3) . . . . ?
Ba3 O18 C109 C131 -149(3) . . . . ?
Fe1 C1 C3 C11 -60.7(11) . . . . ?
Fe1 C1 C3 C118 117.1(17) . . . . ?
Fe1 C1 C110 C5 58.4(13) . . . . ?
Fe1 C1 C110 C15 -125(2) . . . . ?
Fe1 C3 C11 C5 -61.2(11) . . . . ?
Fe1 C3 C11 C116 121.5(17) . . . . ?
Fe1 C5 C11 C3 60.6(12) . . . . ?
Fe1 C5 C11 C116 -122.1(17) . . . . ?
Fe1 C5 C110 C1 -57.8(13) . . . . ?
Fe1 C5 C110 C15 125(2) . . . . ?
Fe2 C37 C41 C19 -123.7(19) . . . . ?
Fe2 C37 C41 C120 58.9(12) . . . . ?
Fe2 C37 C117 C111 122.5(19) . . . . ?
Fe2 C37 C117 C119 -60.2(12) . . . . ?
Fe2 C41 C120 C115 -124(2) . . . . ?
Fe2 C41 C120 C119 59.2(12) . . . . ?
Fe2 C117 C119 C113 121.7(19) . . . . ?
Fe2 C117 C119 C120 -60.6(12) . . . . ?
Fe2 C119 C120 C41 -60.1(12) . . . . ?
Fe2 C119 C120 C115 123(2) . . . . ?
Fe3 C8 C30 C86 -123(3) . . . . ?
Fe3 C8 C30 C128 58.4(13) . . . . ?
Fe3 C8 C46 C28 -64.8(14) . . . . ?
Fe3 C8 C46 C53 120(2) . . . . ?
Fe3 C28 C46 C8 61.4(13) . . . . ?
Fe3 C28 C46 C53 -123(2) . . . . ?
Fe3 C28 C128 C30 -61.1(14) . . . . ?
Fe3 C28 C128 C82 124(2) . . . . ?
Fe3 C30 C128 C28 62.1(15) . . . . ?
Fe3 C30 C128 C82 -123(2) . . . . ?
Fe4 P35 P43 P11 44.3(6) . . . . ?
Fe4 C10 C17 C18 -62.7(18) . . . . ?
Fe4 C10 C17 C153 124(2) . . . . ?
Fe4 C10 C147 C42 64.3(16) . . . . ?
Fe4 C10 C147 C148 -121(3) . . . . ?
Fe4 C17 C18 C42 -61.4(17) . . . . ?
Fe4 C17 C18 C104 120(2) . . . . ?
Fe4 C18 C42 C147 -55.5(18) . . . . ?
Fe4 C18 C42 C151 120(2) . . . . ?
Fe4 C42 C147 C10 -61.9(16) . . . . ?
Fe4 C42 C147 C148 123(3) . . . . ?
Fe5 C26 C70 C125 -64.2(15) . . . . ?
Fe5 C26 C70 C133 123(2) . . . . ?
Fe5 C26 C127 C52 57.5(18) . . . . ?
Fe5 C26 C127 C130 -121(2) . . . . ?
Fe5 C52 C125 C70 57.6(14) . . . . ?
Fe5 C52 C125 C81 -123(2) . . . . ?
Fe5 C52 C127 C26 -57.1(18) . . . . ?
Fe5 C52 C127 C130 122(2) . . . . ?
Fe5 C70 C125 C52 -60.7(14) . . . . ?
Fe5 C70 C125 C81 120(2) . . . . ?
Fe6 C22 C34 C54 -60.8(14) . . . . ?
Fe6 C22 C34 C73 122(2) . . . . ?
Fe6 C22 C59 C36 58.5(17) . . . . ?
Fe6 C22 C59 C51 -127(2) . . . . ?
Fe6 C34 C54 C36 -58.3(15) . . . . ?
Fe6 C34 C54 C48 119(2) . . . . ?
Fe6 C36 C54 C34 58.8(15) . . . . ?
Fe6 C36 C54 C48 -118(2) . . . . ?
Fe6 C36 C59 C22 -57.1(16) . . . . ?
Fe6 C36 C59 C51 128(3) . . . . ?
Fe7 C78 C102 C56 -127(4) . . . . ?
Fe7 C78 C102 C146 62(2) . . . . ?
Fe7 C78 C140 C141 -56(2) . . . . ?
Fe7 C78 C140 C143 122(3) . . . . ?
Fe7 C102 C146 C62 -117(3) . . . . ?
Fe7 C102 C146 C141 57(2) . . . . ?
Fe7 C140 C141 C35 121(3) . . . . ?
Fe7 C140 C141 C146 -64(2) . . . . ?
Fe7 C141 C146 C62 117(3) . . . . ?
Fe7 C141 C146 C102 -58(2) . . . . ?
Fe8 C9 C24 C21 -58.5(14) . . . . ?
Fe8 C9 C24 C154 121(2) . . . . ?
Fe8 C9 C107 C49 -121(3) . . . . ?
Fe8 C9 C107 C75 59.1(14) . . . . ?
Fe8 C21 C24 C9 58.6(14) . . . . ?
Fe8 C21 C24 C154 -120.5(18) . . . . ?
Fe8 C21 C75 C99 123(3) . . . . ?
Fe8 C21 C75 C107 -60.9(14) . . . . ?
Fe8 C75 C107 C9 -60.0(14) . . . . ?
Fe8 C75 C107 C49 120(2) . . . . ?
O1 C6 C23 C16 34(2) . . . . ?
O1 C7 C16 C23 -20(2) . . . . ?
O2 C27 C44 C20 1(3) . . . . ?
C1 C3 C11 Fe1 60.9(11) . . . . ?
C1 C3 C11 C5 -0.3(18) . . . . ?
C1 C3 C11 C116 -177.6(16) . . . . ?
O4 C60 C76 C92 32(3) . . . . ?
O4 C83 C92 C76 -14(3) . . . . ?
O5 C57 C71 C105 10(3) . . . . ?
O5 C74 C105 C71 44(3) . . . . ?
O6 C66 C93 C77 5(3) . . . . ?
O7 C94 C103 C89 -21(4) . . . . ?
O8 C79 C97 C152 -19(3) . . . . ?
O8 C150 C152 C97 24(4) . . . . ?
O10 C135 C144 C138 31(3) . . . . ?
O10 C137 C138 C144 28(4) . . . . ?
O11 C38 C155 C43 8(3) . . . . ?
C2 C12 C68 O3 -28(2) . . . . ?
C3 C1 C110 Fe1 -60.1(11) . . . . ?
C3 C1 C110 C5 -2(2) . . . . ?
C3 C1 C110 C15 175.3(18) . . . . ?
C4 O17 C160 C156 -8(3) . . . . ?
O12 C64 C80 C98 -35(3) . . . . ?
O13 C32 C55 C100 30(3) . . . . ?
O13 C85 C100 C55 1(3) . . . . ?
C6 O1 C7 C16 41(2) . . . . ?
C7 O1 C6 C23 -46(2) . . . . ?
C7 C16 C23 C6 -8(2) . . . . ?
C8 C30 C128 Fe3 -57.9(14) . . . . ?
C8 C30 C128 C28 4(2) . . . . ?
C8 C30 C128 C82 179(2) . . . . ?
C10 C17 C18 Fe4 61.8(18) . . . . ?
C10 C17 C18 C42 0(3) . . . . ?
C10 C17 C18 C104 -178(2) . . . . ?
C11 C5 C110 Fe1 59.4(11) . . . . ?
C11 C5 C110 C1 1.5(19) . . . . ?
C11 C5 C110 C15 -175.4(18) . . . . ?
O14 C84 C108 C96 -38(4) . . . . ?
O14 C90 C96 C108 -10(5) . . . . ?
C12 C2 C39 O3 -34(2) . . . . ?
C13 C63 C67 O9 4(2) . . . . ?
C14 C5 C11 Fe1 120.2(17) . . . . ?
C14 C5 C11 C3 -179.2(16) . . . . ?
C14 C5 C11 C116 -2(3) . . . . ?
C14 C5 C110 Fe1 -122.2(18) . . . . ?
C14 C5 C110 C1 180.0(17) . . . . ?
C14 C5 C110 C15 3(3) . . . . ?
C17 C10 C147 Fe4 -59.0(16) . . . . ?
C17 C10 C147 C42 5(3) . . . . ?
C17 C10 C147 C148 -180(3) . . . . ?
C17 C18 C42 Fe4 58.7(16) . . . . ?
C17 C18 C42 C147 3(3) . . . . ?
C17 C18 C42 C151 179(2) . . . . ?
C18 C42 C147 Fe4 56.6(18) . . . . ?
C18 C42 C147 C10 -5(3) . . . . ?
C18 C42 C147 C148 180(3) . . . . ?
C19 C41 C120 Fe2 123(2) . . . . ?
C19 C41 C120 C115 -1(3) . . . . ?
C19 C41 C120 C119 -177.7(19) . . . . ?
C21 C75 C107 Fe8 61.5(14) . . . . ?
C21 C75 C107 C9 2(2) . . . . ?
C21 C75 C107 C49 -179(2) . . . . ?
O15 C33 C142 C61 40(4) . . . . ?
C22 C34 C54 Fe6 60.5(15) . . . . ?
C22 C34 C54 C36 2(2) . . . . ?
C22 C34 C54 C48 179(2) . . . . ?
C24 C9 C107 Fe8 -61.0(14) . . . . ?
C24 C9 C107 C49 178(2) . . . . ?
C24 C9 C107 C75 -2(2) . . . . ?
C24 C21 C75 Fe8 60.1(14) . . . . ?
C24 C21 C75 C99 -177(2) . . . . ?
C24 C21 C75 C107 -1(2) . . . . ?
C25 C31 O19 Ba1 -160.0(15) . . . . ?
C25 C31 O19 C112 21(3) . . . . ?
C26 C70 C125 Fe5 63.7(15) . . . . ?
C26 C70 C125 C52 3(2) . . . . ?
C26 C70 C125 C81 -176.3(19) . . . . ?
C27 O2 C29 C20 -27(2) . . . . ?
C29 O2 C27 C44 17(3) . . . . ?
C29 C20 C44 C27 -17(3) . . . . ?
C30 C8 C46 Fe3 64.0(15) . . . . ?
C30 C8 C46 C28 -1(2) . . . . ?
C30 C8 C46 C53 -176.3(19) . . . . ?
C31 C25 C121 C112 21(3) . . . . ?
C31 O19 C112 C121 -7(3) . . . . ?
C32 O13 C85 C100 16(3) . . . . ?
C32 C55 C100 C85 -19(3) . . . . ?
C33 O15 C87 C61 2(4) . . . . ?
C34 C22 C59 Fe6 -59.8(17) . . . . ?
C34 C22 C59 C36 -1(3) . . . . ?
C34 C22 C59 C51 174(2) . . . . ?
C35 C141 C146 Fe7 -122(3) . . . . ?
C35 C141 C146 C62 -5(5) . . . . ?
C35 C141 C146 C102 -180(3) . . . . ?
C37 C41 C120 Fe2 -59.8(13) . . . . ?
C37 C41 C120 C115 176.5(19) . . . . ?
C37 C41 C120 C119 -1(2) . . . . ?
C37 C117 C119 Fe2 60.3(12) . . . . ?
C37 C117 C119 C113 -178.0(17) . . . . ?
C37 C117 C119 C120 0(2) . . . . ?
C38 O11 C157 C43 43(2) . . . . ?
C39 O3 C68 C12 7(3) . . . . ?
C39 C2 C12 C68 36(2) . . . . ?
O16 C91 C139 C134 28(4) . . . . ?
C40 C1 C3 Fe1 -123.7(18) . . . . ?
C40 C1 C3 C11 175.6(17) . . . . ?
C40 C1 C3 C118 -7(3) . . . . ?
C40 C1 C110 Fe1 125.7(19) . . . . ?
C40 C1 C110 C5 -176.0(17) . . . . ?
C40 C1 C110 C15 1(3) . . . . ?
O17 C4 C158 C156 -39(3) . . . . ?
C41 C37 C117 Fe2 60.1(13) . . . . ?
C41 C37 C117 C111 -177.4(17) . . . . ?
C41 C37 C117 C119 0(2) . . . . ?
C44 C20 C29 O2 26(2) . . . . ?
O18 C109 C131 C69 23(4) . . . . ?
C45 O9 C67 C63 -33(2) . . . . ?
C45 C13 C63 C67 23(2) . . . . ?
C46 C8 C30 Fe3 -60.4(14) . . . . ?
C46 C8 C30 C86 177(2) . . . . ?
C46 C8 C30 C128 -2(2) . . . . ?
C46 C28 C128 Fe3 56.4(14) . . . . ?
C46 C28 C128 C30 -5(2) . . . . ?
C46 C28 C128 C82 -180(2) . . . . ?
C47 C22 C34 Fe6 -125(2) . . . . ?
C47 C22 C34 C54 174(2) . . . . ?
C47 C22 C34 C73 -4(4) . . . . ?
C47 C22 C59 Fe6 126(3) . . . . ?
C47 C22 C59 C36 -175(2) . . . . ?
C47 C22 C59 C51 -1(4) . . . . ?
C50 C36 C54 Fe6 122(2) . . . . ?
C50 C36 C54 C34 -179.5(19) . . . . ?
C50 C36 C54 C48 4(4) . . . . ?
C50 C36 C59 Fe6 -124(2) . . . . ?
C50 C36 C59 C22 179(2) . . . . ?
C50 C36 C59 C51 4(4) . . . . ?
C54 C36 C59 Fe6 59.9(15) . . . . ?
C54 C36 C59 C22 3(3) . . . . ?
C54 C36 C59 C51 -172(2) . . . . ?
C56 C102 C146 Fe7 128(3) . . . . ?
C56 C102 C146 C62 11(5) . . . . ?
C56 C102 C146 C141 -175(3) . . . . ?
C57 O5 C74 C105 -40(3) . . . . ?
C57 C71 C105 C74 -32(3) . . . . ?
C58 C8 C30 Fe3 126(2) . . . . ?
C58 C8 C30 C86 4(4) . . . . ?
C58 C8 C30 C128 -175.3(18) . . . . ?
C58 C8 C46 Fe3 -123(2) . . . . ?
C58 C8 C46 C28 172(2) . . . . ?
C58 C8 C46 C53 -3(3) . . . . ?
C59 C22 C34 Fe6 60.2(17) . . . . ?
C59 C22 C34 C54 -1(3) . . . . ?
C59 C22 C34 C73 -178(2) . . . . ?
C59 C36 C54 Fe6 -62.0(16) . . . . ?
C59 C36 C54 C34 -3(3) . . . . ?
C59 C36 C54 C48 -180(2) . . . . ?
C60 O4 C83 C92 34(3) . . . . ?
C60 C76 C92 C83 -10(3) . . . . ?
C63 C13 C45 O9 -43(2) . . . . ?
C64 O12 C101 C98 -12(4) . . . . ?
C64 C80 C98 C101 27(4) . . . . ?
C65 C28 C46 Fe3 125(2) . . . . ?
C65 C28 C46 C8 -173(2) . . . . ?
C65 C28 C46 C53 2(4) . . . . ?
C65 C28 C128 Fe3 -126(2) . . . . ?
C65 C28 C128 C30 172(2) . . . . ?
C65 C28 C128 C82 -2(3) . . . . ?
C66 O6 C106 C77 -27(3) . . . . ?
C67 O9 C45 C13 47(2) . . . . ?
C68 O3 C39 C2 18(2) . . . . ?
C70 C26 C127 Fe5 -58.5(13) . . . . ?
C70 C26 C127 C52 -1(3) . . . . ?
C70 C26 C127 C130 -180(2) . . . . ?
C72 C21 C24 Fe8 125(2) . . . . ?
C72 C21 C24 C9 -176(2) . . . . ?
C72 C21 C24 C154 5(3) . . . . ?
C72 C21 C75 Fe8 -124(2) . . . . ?
C72 C21 C75 C99 -1(4) . . . . ?
C72 C21 C75 C107 175(2) . . . . ?
C73 C34 C54 Fe6 -122(3) . . . . ?
C73 C34 C54 C36 179(3) . . . . ?
C73 C34 C54 C48 -4(4) . . . . ?
C74 O5 C57 C71 15(3) . . . . ?
C75 C21 C24 Fe8 -58.9(15) . . . . ?
C75 C21 C24 C9 0(2) . . . . ?
C75 C21 C24 C154 -179.4(18) . . . . ?
C78 C102 C146 Fe7 -60(2) . . . . ?
C78 C102 C146 C62 -177(3) . . . . ?
C78 C102 C146 C141 -3(4) . . . . ?
C78 C140 C141 Fe7 58(2) . . . . ?
C78 C140 C141 C35 179(3) . . . . ?
C78 C140 C141 C146 -5(3) . . . . ?
C79 O8 C150 C152 -36(3) . . . . ?
C79 C97 C152 C150 -3(4) . . . . ?
C80 C98 C101 O12 -12(4) . . . . ?
C83 O4 C60 C76 -41(3) . . . . ?
C84 O14 C90 C96 -12(5) . . . . ?
C85 O13 C32 C55 -28(3) . . . . ?
C86 C30 C128 Fe3 123(2) . . . . ?
C86 C30 C128 C28 -175(2) . . . . ?
C86 C30 C128 C82 0(3) . . . . ?
C87 O15 C33 C142 -28(4) . . . . ?
C87 C61 C142 C33 -39(4) . . . . ?
C88 C78 C102 Fe7 128(3) . . . . ?
C88 C78 C102 C56 1(6) . . . . ?
C88 C78 C102 C146 -170(3) . . . . ?
C88 C78 C140 Fe7 -131(4) . . . . ?
C88 C78 C140 C141 173(3) . . . . ?
C88 C78 C140 C143 -9(6) . . . . ?
C90 O14 C84 C108 30(4) . . . . ?
C90 C96 C108 C84 27(4) . . . . ?
C91 O16 C136 C134 -11(5) . . . . ?
C93 C77 C106 O6 31(4) . . . . ?
C94 O7 C145 C89 -32(4) . . . . ?
C95 O18 C109 C131 -7(5) . . . . ?
C95 C69 C131 C109 -33(5) . . . . ?
C99 C75 C107 Fe8 -122(3) . . . . ?
C99 C75 C107 C9 178(2) . . . . ?
C99 C75 C107 C49 -2(4) . . . . ?
C101 O12 C64 C80 30(3) . . . . ?
C102 C78 C140 Fe7 60(2) . . . . ?
C102 C78 C140 C141 4(4) . . . . ?
C102 C78 C140 C143 -178(3) . . . . ?
C103 C89 C145 O7 18(4) . . . . ?
C104 C18 C42 Fe4 -123(3) . . . . ?
C104 C18 C42 C147 -179(3) . . . . ?
C104 C18 C42 C151 -3(4) . . . . ?
C106 O6 C66 C93 13(3) . . . . ?
C106 C77 C93 C66 -22(3) . . . . ?
C107 C9 C24 Fe8 59.9(15) . . . . ?
C107 C9 C24 C21 1(2) . . . . ?
C107 C9 C24 C154 -180(2) . . . . ?
C109 O18 C95 C69 -14(5) . . . . ?
O19 C112 C121 C25 -10(3) . . . . ?
C110 C1 C3 Fe1 61.9(12) . . . . ?
C110 C1 C3 C11 1.2(19) . . . . ?
C110 C1 C3 C118 178.9(16) . . . . ?
C110 C5 C11 Fe1 -61.3(12) . . . . ?
C110 C5 C11 C3 -0.7(19) . . . . ?
C110 C5 C11 C116 176.6(17) . . . . ?
C111 C117 C119 Fe2 -122.3(19) . . . . ?
C111 C117 C119 C113 -1(3) . . . . ?
C111 C117 C119 C120 177.1(17) . . . . ?
C113 C119 C120 Fe2 -121.6(18) . . . . ?
C113 C119 C120 C41 178.3(17) . . . . ?
C113 C119 C120 C115 1(3) . . . . ?
C114 C37 C41 Fe2 123(2) . . . . ?
C114 C37 C41 C19 -1(3) . . . . ?
C114 C37 C41 C120 -178.4(18) . . . . ?
C114 C37 C117 Fe2 -121.0(18) . . . . ?
C114 C37 C117 C111 1(3) . . . . ?
C114 C37 C117 C119 178.8(16) . . . . ?
C117 C37 C41 Fe2 -58.5(12) . . . . ?
C117 C37 C41 C19 177.8(18) . . . . ?
C117 C37 C41 C120 0(2) . . . . ?
C117 C119 C120 Fe2 60.6(12) . . . . ?
C117 C119 C120 C41 1(2) . . . . ?
C117 C119 C120 C115 -176.6(18) . . . . ?
C118 C3 C11 Fe1 -116.7(18) . . . . ?
C118 C3 C11 C5 -177.9(17) . . . . ?
C118 C3 C11 C116 5(3) . . . . ?
C121 C25 C31 O19 -26(3) . . . . ?
O20 C122 C124 C126 -36(2) . . . . ?
O20 C123 C126 C124 3(3) . . . . ?
C122 O20 C123 C126 -26(2) . . . . ?
C122 C124 C126 C123 20(3) . . . . ?
C123 O20 C122 C124 39(2) . . . . ?
C125 C52 C127 Fe5 60.1(15) . . . . ?
C125 C52 C127 C26 3(3) . . . . ?
C125 C52 C127 C130 -178(2) . . . . ?
C127 C26 C70 Fe5 62.8(15) . . . . ?
C127 C26 C70 C125 -1(2) . . . . ?
C127 C26 C70 C133 -175(2) . . . . ?
C127 C52 C125 Fe5 -61.2(16) . . . . ?
C127 C52 C125 C70 -4(2) . . . . ?
C127 C52 C125 C81 176(2) . . . . ?
C128 C28 C46 Fe3 -58.0(14) . . . . ?
C128 C28 C46 C8 3(2) . . . . ?
C128 C28 C46 C53 179.1(18) . . . . ?
C129 C52 C125 Fe5 122(2) . . . . ?
C129 C52 C125 C70 179.7(19) . . . . ?
C129 C52 C125 C81 -1(3) . . . . ?
C129 C52 C127 Fe5 -124(2) . . . . ?
C129 C52 C127 C26 179(2) . . . . ?
C129 C52 C127 C130 -2(4) . . . . ?
C131 C69 C95 O18 29(5) . . . . ?
C132 C26 C70 Fe5 -123(3) . . . . ?
C132 C26 C70 C125 173(2) . . . . ?
C132 C26 C70 C133 -1(4) . . . . ?
C132 C26 C127 Fe5 127(3) . . . . ?
C132 C26 C127 C52 -175(2) . . . . ?
C132 C26 C127 C130 6(4) . . . . ?
C133 C70 C125 Fe5 -123(2) . . . . ?
C133 C70 C125 C52 176(2) . . . . ?
C133 C70 C125 C81 -3(4) . . . . ?
C135 O10 C137 C138 -9(4) . . . . ?
C136 O16 C91 C139 -12(5) . . . . ?
C136 C134 C139 C91 -34(4) . . . . ?
C137 O10 C135 C144 -14(3) . . . . ?
C137 C138 C144 C135 -36(3) . . . . ?
C139 C134 C136 O16 28(5) . . . . ?
C140 C78 C102 Fe7 -62(2) . . . . ?
C140 C78 C102 C56 171(3) . . . . ?
C140 C78 C102 C146 0(4) . . . . ?
C140 C141 C146 Fe7 63.8(19) . . . . ?
C140 C141 C146 C62 -180(2) . . . . ?
C140 C141 C146 C102 5(3) . . . . ?
C142 C61 C87 O15 23(4) . . . . ?
C143 C140 C141 Fe7 -120(3) . . . . ?
C143 C140 C141 C35 1(4) . . . . ?
C143 C140 C141 C146 177(3) . . . . ?
C145 O7 C94 C103 33(3) . . . . ?
C145 C89 C103 C94 1(5) . . . . ?
C147 C10 C17 Fe4 59.2(16) . . . . ?
C147 C10 C17 C18 -3(3) . . . . ?
C147 C10 C17 C153 -176(2) . . . . ?
C149 C10 C17 Fe4 -118(3) . . . . ?
C149 C10 C17 C18 179(2) . . . . ?
C149 C10 C17 C153 6(4) . . . . ?
C149 C10 C147 Fe4 118(2) . . . . ?
C149 C10 C147 C42 -177(2) . . . . ?
C149 C10 C147 C148 -3(4) . . . . ?
C150 O8 C79 C97 34(3) . . . . ?
C151 C42 C147 Fe4 -119(3) . . . . ?
C151 C42 C147 C10 179(2) . . . . ?
C151 C42 C147 C148 4(4) . . . . ?
C153 C17 C18 Fe4 -126(3) . . . . ?
C153 C17 C18 C42 173(2) . . . . ?
C153 C17 C18 C104 -6(4) . . . . ?
C155 C43 C157 O11 -36(2) . . . . ?
C157 O11 C38 C155 -32(2) . . . . ?
C157 C43 C155 C38 17(3) . . . . ?
C158 C4 O17 Ba2 -120(2) . . . . ?
C158 C4 O17 C160 30(3) . . . . ?
C158 C156 C160 O17 -17(3) . . . . ?
C159 C9 C24 Fe8 -123.1(19) . . . . ?
C159 C9 C24 C21 178.4(18) . . . . ?
C159 C9 C24 C154 -3(3) . . . . ?
C159 C9 C107 Fe8 122(2) . . . . ?
C159 C9 C107 C49 2(4) . . . . ?
C159 C9 C107 C75 -178.6(19) . . . . ?
C160 C156 C158 C4 33(3) . . . . ?
O23 C169 C170 C171 36(7) . . . . ?
C169 O23 C172 C171 -9(9) . . . . ?
C169 C170 C171 C172 -40(7) . . . . ?
C170 C171 C172 O23 31(8) . . . . ?
C172 O23 C169 C170 -18(9) . . . . ?
O24 C173 C174 C175 -27(9) . . . . ?
C173 O24 C176 C175 18(10) . . . . ?
C173 C174 C175 C176 35(8) . . . . ?
C174 C175 C176 O24 -34(8) . . . . ?
C176 O24 C173 C174 6(10) . . . . ?
O25 C177 C178 C179 28(8) . . . . ?
C177 O25 C180 C179 -23(8) . . . . ?
C177 C178 C179 C180 -40(6) . . . . ?
C178 C179 C180 O25 39(7) . . . . ?
C180 O25 C177 C178 -4(9) . . . . ?
O26 C181 C182 C183 -37(7) . . . . ?
C181 O26 C184 C183 -49(7) . . . . ?
C181 C182 C183 C184 6(8) . . . . ?
C182 C183 C184 O26 26(8) . . . . ?
C184 O26 C181 C182 53(6) . . . . ?
P47 P35 P43 Fe4 -44.9(6) . . . . ?
P47 P35 P43 P11 -0.6(10) . . . . ?
Ba5 O7 C94 C103 -153.6(19) . . . . ?
Ba5 O7 C145 C89 154(2) . . . . ?
Ba5 O8 C79 C97 -155.8(17) . . . . ?
Ba5 O8 C150 C152 155(2) . . . . ?
Ba5 O12 C64 C80 -136.9(19) . . . . ?
Ba5 O12 C101 C98 155(2) . . . . ?
Ba5 O13 C32 C55 135(2) . . . . ?
Ba5 O13 C85 C100 -146(2) . . . . ?
Ba5 O15 C33 C142 149(2) . . . . ?
Ba5 O15 C87 C61 -174(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(3)
2 0.52(3)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.3782 55.7718 4.9492 0.3112 -0.0878 0.9463
4.1684 -55.2313 -6.3717 -0.2647 0.0741 -0.9615
-4.3826 13.9932 -27.6074 0.9308 -0.2752 -0.2406
4.3826 -13.9932 27.6074 -0.9308 0.2752 0.2406
38.2362 -10.3163 2.8787 -0.5557 -0.8123 -0.1769
-38.3115 9.3314 -3.1731 0.5577 0.8151 0.1570
21.6035 38.0968 14.2439 -0.3522 -0.5088 0.7855
17.5125 49.5937 5.8466 0.0124 -0.5603 0.8282
29.2920 37.5290 -1.9282 0.0222 -0.8703 0.4921
6.5494 56.1860 0.0820 0.3383 -0.3999 0.8519
16.6402 9.6122 -25.4938 0.6196 -0.7215 -0.3092
9.8424 -32.4331 -22.4378 0.2978 -0.3424 -0.8911
-15.7155 -36.4623 18.7906 -0.6345 0.7419 -0.2167
22.0855 -18.8198 21.6747 -0.9823 -0.1837 0.0361
11.5816 26.7546 23.8334 -0.6023 -0.1157 0.7899
38.3313 8.0942 -3.8426 -0.2320 -0.9727 -0.0074
28.0042 -32.1767 -11.7535 -0.1929 -0.6446 -0.7398
37.0626 15.2183 4.8870 -0.4146 -0.8748 0.2505
26.2337 -10.2816 -20.6192 0.2364 -0.8014 -0.5495
-0.8309 56.8733 -1.7867 0.4733 -0.2523 0.8440
7.2137 -25.9819 24.9673 -0.9727 0.2320 0.0075
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 0.001 -0.038 0.147 94.0 35.5 '1 THF'
2 -0.001 0.038 0.647 94.0 35.7 '1 THF'
3 0.004 0.457 0.641 104.1 39.5 '1 THF'
4 -0.004 0.543 0.141 104.1 39.6 '1 THF'
5 0.499 0.962 0.647 94.0 35.5 '1 THF'
6 0.496 0.457 0.141 104.1 39.5 '1 THF'
7 0.504 0.543 0.641 104.1 39.6 '1 THF'
8 0.501 0.038 0.147 94.0 35.6 '1 THF'
