#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563131.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_1563131
loop_
_publ_author_name
'Zhang, Qiuyue'
'Yang, Wenhong'
'Wang, Zheng'
'Solan, Gregory A.'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Doubly fused N,N,N-iron ethylene polymerization catalysts appended with
 fluoride substituents; probing catalytic performance via a combined
 experimental and MLR study
;
_journal_issue                   13
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4605
_journal_page_last               4618
_journal_paper_doi               10.1039/D1CY00821H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C85 H71 Cl2 F8 Fe N3'
_chemical_formula_sum            'C85 H71 Cl2 F8 Fe N3'
_chemical_formula_weight         1413.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1891(3)
_cell_length_b                   13.76670(10)
_cell_length_c                   33.3782(3)
_cell_measurement_reflns_used    44450
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.1770
_cell_measurement_theta_min      2.5520
_cell_volume                     15838.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  61.00   0.50    1.47    --   47.20 -54.00  68.00  170
  2  ω     35.00 118.00   0.50    5.88    --  103.25 -54.00  68.00  166
  3  ω    128.00 154.00   0.50    5.88    --  103.25  15.00 120.00   52
  4  ω     91.00 116.00   0.50    5.88    --  103.25  15.00 120.00   50
  5  ω     35.00 113.00   0.50    5.88    --  103.25 -61.00 -30.00  156
  6  ω     95.00 120.00   0.50    5.88    --  103.25  30.00-150.00   50
  7  ω     89.00 164.00   0.50    5.88    --  103.25  54.00-148.00  150
  8  ω     87.00 113.00   0.50    5.88    --  103.25 -30.00-150.00   52
  9  ω     75.00 101.00   0.50    1.47    --   47.20  54.00-148.00   52
 10  ω     37.00  63.00   0.50    5.88    --  103.25 -30.00-150.00   52
 11  ω    -37.00  24.00   0.50    1.47    --  -47.20  54.00-148.00  122
 12  ω    -69.00 -27.00   0.50    5.88    --  -99.00  45.00  60.00   84
 13  ω    -87.00 -24.00   0.50    5.88    --  -99.00  15.00  60.00  126
 14  ω    -96.00 -70.00   0.50    5.88    --  -99.00  45.00  60.00   52
 15  ω   -120.00 -42.00   0.50    1.47    --  -47.20 -54.00  68.00  156
 16  ω   -119.00 -72.00   0.50    1.47    --  -47.20-125.00  60.00   94
 17  ω   -162.00-126.00   0.50    5.88    --  -99.00 -54.00  68.00   72
 18  ω   -159.00 -85.00   0.50    5.88    --  -99.00 -15.00 150.00  148
 19  ω   -166.00 -94.00   0.50    5.88    --  -99.00 -94.00 150.00  144
 20  ω    -94.00 -69.00   0.50    5.88    --  -99.00  54.00-148.00   50
 21  ω   -120.00 -71.00   0.50    1.47    --  -47.20-125.00-150.00   98
 22  ω   -120.00 -95.00   0.50    1.47    --  -47.20-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008770000
_diffrn_orient_matrix_UB_12      -0.0563115000
_diffrn_orient_matrix_UB_13      0.0401703000
_diffrn_orient_matrix_UB_21      -0.0387407000
_diffrn_orient_matrix_UB_22      0.0472020000
_diffrn_orient_matrix_UB_23      -0.0005376000
_diffrn_orient_matrix_UB_31      -0.0222496000
_diffrn_orient_matrix_UB_32      -0.0844084000
_diffrn_orient_matrix_UB_33      -0.0271070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            119114
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.640
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       needle
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         31330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0467
_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)+(0.0625P)²+8.8331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25022
_reflns_number_total             31330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy00821h2.cif
_cod_data_source_block           Fe3
_cod_depositor_comments
;
Adding full bibliography for 1563131--1563133.cif.

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C170 H142 Cl4 F16 Fe2 N6'
_cod_original_formula_weight         2826.39
_cod_original_formula_moiety         '2(C85 H71 Cl2 F8 Fe N3)'
_cod_original_formula_units_Z            4
_cod_database_code               1563131
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_usercomment     'C H N F Fe'
_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.
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C107(H107), C57(H57), C70(H70), C142(H142), C155(H155), C22(H22), C48(H48),
 C83(H83), C120(H120), C35(H35), C168(H168), C133(H133)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C91(H91A,H91B), C5(H5A,H5B), C13(H13A,H13B), C88(H88A,H88B),
 C90(H90A,H90B), C3(H3A,H3B), C12(H12A,H12B), C10(H10A,H10B), C89(H89A,H89B),
 C98(H98A,H98B), C4(H4A,H4B), C95(H95A,H95B), C11(H11A,H11B), C97(H97A,H97B),
 C96(H96A,H96B)
2.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C8(H8), C53(H53), C150(H150), C65(H65), C140(H140), C93(H93),
 C138(H138), C18(H18), C76(H76), C63(H63), C78(H78), C66(H66), C144(H144),
 C151(H151), C113(H113), C20(H20), C79(H79), C75(H75), C82(H82), C148(H148),
 C59(H59), C72(H72), C69(H69), C62(H62), C103(H103), C105(H105), C68(H68),
 C163(H163), C167(H167), C153(H153), C154(H154), C115(H115), C161(H161),
 C147(H147), C157(H157), C145(H145), C112(H112), C41(H41), C60(H60), C119(H119),
  C34(H34), C109(H109), C73(H73), C24(H24), C81(H81), C132(H132), C160(H160),
 C158(H158), C164(H164), C28(H28), C128(H128), C116(H116), C30(H30), C40(H40),
 C33(H33), C131(H131), C166(H166), C110(H110), C129(H129), C122(H122), C37(H37),
  C43(H43), C118(H118), C31(H31), C126(H126), C44(H44), C38(H38), C123(H123),
 C25(H25), C47(H47), C27(H27), C125(H125), C46(H46)
2.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C134(H13C,H13D,H13E), C170(H17A,
 H17B,H17C), C85(H85A,H85B,H85C), C169(H16A,H16B,H16C), C135(H13F,H13G,H13H),
 C84(H84A,H84B,H84C)
;
_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 2.135
_oxdiff_exptl_absorpt_empirical_full_min 0.654
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59554(2) 0.64985(2) 0.76157(2) 0.02599(8) Uani 1 1 d . . . . .
Fe2 Fe 0.06274(2) 0.37244(2) 0.33884(2) 0.02832(8) Uani 1 1 d . . . . .
Cl2 Cl 0.56423(2) 0.50362(4) 0.76940(2) 0.03841(12) Uani 1 1 d . . . . .
Cl4 Cl 0.04174(2) 0.23408(4) 0.29626(2) 0.03938(12) Uani 1 1 d . . . . .
Cl3 Cl 0.07716(2) 0.34816(5) 0.40823(2) 0.04428(14) Uani 1 1 d . . . . .
Cl1 Cl 0.63790(2) 0.64902(5) 0.72460(2) 0.04998(16) Uani 1 1 d . . . . .
F5 F 0.60145(5) 0.25276(13) 0.59970(6) 0.0666(5) Uani 1 1 d . . . . .
F6 F 0.59063(5) 0.37927(12) 0.50361(6) 0.0654(5) Uani 1 1 d . . . . .
F14 F -0.02882(5) -0.03321(13) 0.45232(6) 0.0678(5) Uani 1 1 d . . . . .
F13 F -0.16909(5) 0.26587(14) 0.19456(5) 0.0696(5) Uani 1 1 d . . . . .
F8 F 0.43456(6) 0.95097(13) 0.43176(5) 0.0664(5) Uani 1 1 d . . . . .
F7 F 0.36523(5) 0.50366(14) 0.63491(7) 0.0696(5) Uani 1 1 d . . . . .
N2 N 0.56461(5) 0.71852(12) 0.79761(5) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.54462(5) 0.71499(12) 0.71643(5) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.00578(5) 0.43887(13) 0.32068(5) 0.0290(4) Uani 1 1 d . . . . .
F16 F -0.19754(5) 0.67866(16) 0.43330(7) 0.0798(6) Uani 1 1 d . . . . .
N3 N 0.63504(5) 0.65473(13) 0.82557(5) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.05805(5) 0.44799(13) 0.28262(5) 0.0304(4) Uani 1 1 d . . . . .
N6 N 0.12145(5) 0.38582(13) 0.33468(5) 0.0308(4) Uani 1 1 d . . . . .
F10 F 0.31767(6) 0.62376(16) 0.56061(7) 0.0849(6) Uani 1 1 d . . . . .
F15 F -0.06625(7) 0.09709(15) 0.52348(8) 0.0900(7) Uani 1 1 d . . . . .
F12 F 0.13670(8) -0.16851(14) 0.42421(7) 0.0897(7) Uani 1 1 d . . . . .
C7 C 0.50031(6) 0.74483(15) 0.80062(6) 0.0273(4) Uani 1 1 d . . . . .
F11 F 0.18869(6) 0.1721(2) 0.19539(6) 0.1038(9) Uani 1 1 d . . . . .
C15 C 0.57878(6) 0.70979(15) 0.83960(6) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.52691(6) 0.73678(15) 0.77797(6) 0.0258(4) Uani 1 1 d . . . . .
F3 F 0.81125(7) 0.13334(15) 0.83176(8) 0.0917(7) Uani 1 1 d . . . . .
C56 C 0.53628(6) 0.64839(15) 0.64652(6) 0.0281(4) Uani 1 1 d . . . . .
C17 C 0.54306(6) 0.72923(15) 0.67332(6) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.51793(6) 0.74654(15) 0.73132(6) 0.0260(4) Uani 1 1 d . . . . .
C100 C 0.08792(6) 0.44123(16) 0.26701(7) 0.0308(4) Uani 1 1 d . . . . .
C92 C 0.01319(6) 0.47581(16) 0.21440(7) 0.0321(4) Uani 1 1 d . . . . .
C107 C 0.14537(6) 0.18760(16) 0.34383(7) 0.0333(5) Uani 1 1 d . . . . .
H107 H 0.118352 0.209730 0.334471 0.040 Uiso 1 1 calc R . . . .
C54 C 0.55107(6) 0.74707(16) 0.59310(6) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.45712(6) 0.75592(16) 0.78083(7) 0.0322(4) Uani 1 1 d . . . . .
H6A H 0.451245 0.823502 0.773341 0.039 Uiso 1 1 calc R . . . .
H6B H 0.444122 0.738298 0.801270 0.039 Uiso 1 1 calc R . . . .
C14 C 0.62084(6) 0.68381(15) 0.85465(6) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.55453(6) 0.71989(16) 0.86482(6) 0.0309(4) Uani 1 1 d . . . . .
C87 C -0.00645(6) 0.47281(16) 0.28282(6) 0.0299(4) Uani 1 1 d . . . . .
C64 C 0.54450(6) 0.46707(15) 0.64370(7) 0.0309(4) Uani 1 1 d . . . . .
C57 C 0.52564(6) 0.54998(15) 0.66075(6) 0.0304(4) Uani 1 1 d . . . . .
H57 H 0.537165 0.548467 0.691387 0.037 Uiso 1 1 calc R . . . .
C141 C -0.03331(6) 0.37194(16) 0.36238(6) 0.0295(4) Uani 1 1 d . . . . .
C55 C 0.54035(6) 0.65937(16) 0.60671(7) 0.0318(4) Uani 1 1 d . . . . .
H55 H 0.535742 0.606274 0.588632 0.038 Uiso 1 1 calc R . . . .
C99 C 0.12504(6) 0.41581(16) 0.29927(7) 0.0324(4) Uani 1 1 d . . . . .
C71 C 0.52403(7) 0.80918(17) 0.51865(7) 0.0358(5) Uani 1 1 d . . . . .
C8 C 0.51539(6) 0.73520(16) 0.84409(6) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.498415 0.739205 0.860078 0.036 Uiso 1 1 calc R . . . .
C94 C 0.08232(7) 0.45414(17) 0.22394(7) 0.0358(5) Uani 1 1 d . . . . .
C162 C -0.06088(7) 0.37246(18) 0.47690(7) 0.0378(5) Uani 1 1 d . . . . .
C139 C -0.04368(6) 0.46609(17) 0.41960(7) 0.0329(5) Uani 1 1 d . . . . .
C91 C -0.02715(6) 0.48263(18) 0.18416(7) 0.0362(5) Uani 1 1 d . . . . .
H91A H -0.026685 0.462661 0.156442 0.043 Uiso 1 1 calc R . . . .
H91B H -0.035669 0.549742 0.182294 0.043 Uiso 1 1 calc R . . . .
C149 C -0.03611(6) 0.18933(16) 0.36789(7) 0.0325(4) Uani 1 1 d . . . . .
C16 C 0.67521(6) 0.62602(16) 0.83578(6) 0.0304(4) Uani 1 1 d . . . . .
C86 C 0.02168(6) 0.46581(16) 0.25813(6) 0.0300(4) Uani 1 1 d . . . . .
C53 C 0.55664(7) 0.82621(16) 0.61975(7) 0.0338(5) Uani 1 1 d . . . . .
H53 H 0.563061 0.885731 0.610484 0.041 Uiso 1 1 calc R . . . .
F2 F 0.68157(8) 0.10038(16) 0.77456(9) 0.1065(8) Uani 1 1 d . . . . .
C106 C 0.16782(6) 0.26504(17) 0.37413(7) 0.0326(5) Uani 1 1 d . . . . .
C136 C -0.01469(6) 0.45196(16) 0.35117(6) 0.0290(4) Uani 1 1 d . . . . .
C156 C -0.09500(7) 0.53156(17) 0.45031(7) 0.0367(5) Uani 1 1 d . . . . .
C101 C 0.15564(6) 0.36193(17) 0.36873(7) 0.0331(5) Uani 1 1 d . . . . .
C150 C -0.06929(7) 0.14677(17) 0.37260(7) 0.0364(5) Uani 1 1 d . . . . .
H150 H -0.093507 0.168908 0.356381 0.044 Uiso 1 1 calc R . . . .
C77 C 0.56639(7) 0.65763(17) 0.53459(7) 0.0352(5) Uani 1 1 d . . . . .
C65 C 0.52477(7) 0.40917(17) 0.60997(7) 0.0350(5) Uani 1 1 d . . . . .
H65 H 0.498361 0.418963 0.597184 0.042 Uiso 1 1 calc R . . . .
C140 C -0.04789(6) 0.38142(16) 0.39627(7) 0.0318(4) Uani 1 1 d . . . . .
H140 H -0.060883 0.329172 0.403466 0.038 Uiso 1 1 calc R . . . .
C5 C 0.44131(6) 0.69298(18) 0.74152(7) 0.0361(5) Uani 1 1 d . . . . .
H5A H 0.455756 0.632542 0.745457 0.043 Uiso 1 1 calc R . . . .
H5B H 0.414414 0.677263 0.738196 0.043 Uiso 1 1 calc R . . . .
C13 C 0.64375(6) 0.69735(18) 0.90005(7) 0.0357(5) Uani 1 1 d . . . . .
H13A H 0.671198 0.698043 0.902689 0.043 Uiso 1 1 calc R . . . .
H13B H 0.639004 0.642819 0.916215 0.043 Uiso 1 1 calc R . . . .
C58 C 0.48213(6) 0.53858(16) 0.65241(7) 0.0322(5) Uani 1 1 d . . . . .
C93 C 0.04470(7) 0.47094(17) 0.19872(7) 0.0346(5) Uani 1 1 d . . . . .
H93 H 0.040258 0.479371 0.169988 0.041 Uiso 1 1 calc R . . . .
C137 C -0.01158(6) 0.54043(16) 0.37283(7) 0.0329(5) Uani 1 1 d . . . . .
C52 C 0.55295(7) 0.81987(16) 0.66011(6) 0.0318(4) Uani 1 1 d . . . . .
C143 C -0.07346(7) 0.27454(17) 0.30012(7) 0.0351(5) Uani 1 1 d . . . . .
C51 C 0.70293(6) 0.69358(17) 0.83181(7) 0.0339(5) Uani 1 1 d . . . . .
C138 C -0.02598(7) 0.54465(17) 0.40704(7) 0.0356(5) Uani 1 1 d . . . . .
H138 H -0.023620 0.602462 0.422030 0.043 Uiso 1 1 calc R . . . .
C70 C 0.55731(7) 0.75648(17) 0.54995(7) 0.0345(5) Uani 1 1 d . . . . .
H70 H 0.580455 0.796823 0.553869 0.041 Uiso 1 1 calc R . . . .
C19 C 0.75165(6) 0.56482(18) 0.85127(7) 0.0370(5) Uani 1 1 d . . . . .
C18 C 0.74101(7) 0.66046(18) 0.84032(8) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.760041 0.704232 0.838580 0.046 Uiso 1 1 calc R . . . .
C114 C 0.15791(7) 0.18181(18) 0.30442(7) 0.0376(5) Uani 1 1 d . . . . .
C142 C -0.03757(6) 0.27561(16) 0.33877(7) 0.0324(5) Uani 1 1 d . . . . .
H142 H -0.015026 0.269766 0.328492 0.039 Uiso 1 1 calc R . . . .
C108 C 0.14502(6) 0.09011(17) 0.36554(7) 0.0345(5) Uani 1 1 d . . . . .
C76 C 0.48562(7) 0.79147(19) 0.51602(7) 0.0409(5) Uani 1 1 d . . . . .
H76 H 0.480164 0.747266 0.534520 0.049 Uiso 1 1 calc R . . . .
C63 C 0.46900(7) 0.48819(17) 0.68178(8) 0.0386(5) Uani 1 1 d . . . . .
H63 H 0.486900 0.462580 0.705668 0.046 Uiso 1 1 calc R . . . .
C88 C -0.04388(6) 0.52488(17) 0.26414(7) 0.0354(5) Uani 1 1 d . . . . .
H88A H -0.038460 0.587375 0.253734 0.043 Uiso 1 1 calc R . . . .
H88B H -0.055662 0.537030 0.286160 0.043 Uiso 1 1 calc R . . . .
C90 C -0.05617(7) 0.41944(18) 0.19739(7) 0.0391(5) Uani 1 1 d . . . . .
H90A H -0.077021 0.400979 0.172533 0.047 Uiso 1 1 calc R . . . .
H90B H -0.043280 0.360481 0.210362 0.047 Uiso 1 1 calc R . . . .
C155 C -0.05793(7) 0.47276(17) 0.45824(7) 0.0352(5) Uani 1 1 d . . . . .
H155 H -0.037875 0.508223 0.479665 0.042 Uiso 1 1 calc R . . . .
C3 C 0.48169(6) 0.79758(17) 0.70673(7) 0.0329(5) Uani 1 1 d . . . . .
H3A H 0.483554 0.811933 0.678956 0.040 Uiso 1 1 calc R . . . .
H3B H 0.480263 0.859059 0.720372 0.040 Uiso 1 1 calc R . . . .
C21 C 0.68466(6) 0.52867(17) 0.84572(7) 0.0328(5) Uani 1 1 d . . . . .
C78 C 0.54039(8) 0.60631(19) 0.50223(7) 0.0417(5) Uani 1 1 d . . . . .
H78 H 0.517023 0.635167 0.487257 0.050 Uiso 1 1 calc R . . . .
C22 C 0.65324(6) 0.45421(17) 0.84498(8) 0.0359(5) Uani 1 1 d . . . . .
H22 H 0.629396 0.478902 0.824766 0.043 Uiso 1 1 calc R . . . .
C66 C 0.54392(7) 0.33637(18) 0.59490(8) 0.0405(5) Uani 1 1 d . . . . .
H66 H 0.530608 0.297670 0.572266 0.049 Uiso 1 1 calc R . . . .
C144 C -0.07163(8) 0.22751(18) 0.26373(7) 0.0411(5) Uani 1 1 d . . . . .
H144 H -0.048682 0.197628 0.263394 0.049 Uiso 1 1 calc R . . . .
C48 C 0.69272(7) 0.79784(18) 0.81880(8) 0.0417(5) Uani 1 1 d . . . . .
H48 H 0.664363 0.802526 0.808616 0.050 Uiso 1 1 calc R . . . .
C151 C -0.06705(7) 0.07174(18) 0.40108(8) 0.0416(5) Uani 1 1 d . . . . .
H151 H -0.089403 0.043653 0.404157 0.050 Uiso 1 1 calc R . . . .
C152 C -0.03113(8) 0.04032(19) 0.42444(8) 0.0457(6) Uani 1 1 d . . . . .
C80 C 0.58251(8) 0.47142(19) 0.51381(9) 0.0466(6) Uani 1 1 d . . . . .
C113 C 0.12295(7) 0.08268(19) 0.39301(8) 0.0423(5) Uani 1 1 d . . . . .
H113 H 0.109802 0.137050 0.398091 0.051 Uiso 1 1 calc R . . . .
C20 C 0.72331(6) 0.50017(18) 0.85411(7) 0.0368(5) Uani 1 1 d . . . . .
H20 H 0.730163 0.436163 0.861804 0.044 Uiso 1 1 calc R . . . .
F9 F 0.36059(7) 0.1006(2) 0.38831(11) 0.1305(12) Uani 1 1 d . . . . .
C79 C 0.54857(8) 0.51283(19) 0.49180(8) 0.0462(6) Uani 1 1 d . . . . .
H79 H 0.530983 0.479302 0.470011 0.055 Uiso 1 1 calc R . . . .
C12 C 0.63317(7) 0.79168(19) 0.91819(7) 0.0410(5) Uani 1 1 d . . . . .
H12A H 0.655559 0.813551 0.940714 0.049 Uiso 1 1 calc R . . . .
H12B H 0.627407 0.840982 0.896398 0.049 Uiso 1 1 calc R . . . .
C10 C 0.56833(7) 0.7092(2) 0.91194(7) 0.0407(5) Uani 1 1 d . . . . .
H10A H 0.579070 0.644515 0.918772 0.049 Uiso 1 1 calc R . . . .
H10B H 0.546100 0.714404 0.922282 0.049 Uiso 1 1 calc R . . . .
C89 C -0.07332(7) 0.47028(19) 0.22798(7) 0.0399(5) Uani 1 1 d . . . . .
H89A H -0.086459 0.422278 0.240017 0.048 Uiso 1 1 calc R . . . .
H89B H -0.092713 0.516224 0.212379 0.048 Uiso 1 1 calc R . . . .
C67 C 0.58259(8) 0.32348(19) 0.61416(8) 0.0441(6) Uani 1 1 d . . . . .
C75 C 0.45510(8) 0.83759(19) 0.48667(8) 0.0437(6) Uani 1 1 d . . . . .
H75 H 0.429463 0.824422 0.484992 0.052 Uiso 1 1 calc R . . . .
C98 C 0.16320(7) 0.42974(19) 0.29074(8) 0.0398(5) Uani 1 1 d . . . . .
H98A H 0.167433 0.376042 0.273830 0.048 Uiso 1 1 calc R . . . .
H98B H 0.184007 0.429262 0.317176 0.048 Uiso 1 1 calc R . . . .
C82 C 0.60084(7) 0.6119(2) 0.55612(8) 0.0458(6) Uani 1 1 d . . . . .
H82 H 0.618853 0.644950 0.577701 0.055 Uiso 1 1 calc R . . . .
C148 C -0.10807(7) 0.31822(19) 0.29980(8) 0.0409(5) Uani 1 1 d . . . . .
H148 H -0.109576 0.350535 0.323721 0.049 Uiso 1 1 calc R . . . .
C59 C 0.45488(7) 0.57560(19) 0.61696(7) 0.0409(5) Uani 1 1 d . . . . .
H59 H 0.463275 0.608951 0.597114 0.049 Uiso 1 1 calc R . . . .
C23 C 0.64470(7) 0.44629(19) 0.88667(9) 0.0441(6) Uani 1 1 d . . . . .
C72 C 0.53136(8) 0.87614(18) 0.49089(7) 0.0421(6) Uani 1 1 d . . . . .
H72 H 0.556870 0.889215 0.492035 0.051 Uiso 1 1 calc R . . . .
C127 C 0.27941(7) 0.3740(2) 0.49267(8) 0.0448(6) Uani 1 1 d . . . . .
C69 C 0.58378(7) 0.4495(2) 0.66240(8) 0.0450(6) Uani 1 1 d . . . . .
H69 H 0.597451 0.487185 0.685234 0.054 Uiso 1 1 calc R . . . .
C4 C 0.44382(6) 0.74175(17) 0.70162(7) 0.0358(5) Uani 1 1 d . . . . .
H4A H 0.422228 0.786466 0.691798 0.043 Uiso 1 1 calc R . . . .
H4B H 0.441042 0.692513 0.680111 0.043 Uiso 1 1 calc R . . . .
C62 C 0.42970(8) 0.47583(19) 0.67585(9) 0.0483(6) Uani 1 1 d . . . . .
H62 H 0.421026 0.442342 0.695464 0.058 Uiso 1 1 calc R . . . .
C104 C 0.22284(7) 0.31453(19) 0.43291(8) 0.0399(5) Uani 1 1 d . . . . .
F1 F 0.61745(10) 0.4283(3) 0.99722(8) 0.1490(14) Uani 1 1 d . . . . .
C29 C 0.66129(7) 0.35682(18) 0.82760(8) 0.0394(5) Uani 1 1 d . . . . .
C103 C 0.20883(7) 0.40833(19) 0.42796(8) 0.0413(5) Uani 1 1 d . . . . .
H103 H 0.222616 0.456139 0.446117 0.050 Uiso 1 1 calc R . . . .
C105 C 0.20116(6) 0.24273(18) 0.40672(7) 0.0378(5) Uani 1 1 d . . . . .
H105 H 0.209158 0.178355 0.411121 0.045 Uiso 1 1 calc R . . . .
C83 C 0.56159(8) 0.90881(17) 0.68860(7) 0.0419(6) Uani 1 1 d . . . . .
H83 H 0.553488 0.893725 0.713368 0.050 Uiso 1 1 calc R . . . .
C68 C 0.60304(8) 0.3776(2) 0.64797(9) 0.0524(7) Uani 1 1 d . . . . .
H68 H 0.629307 0.366200 0.660938 0.063 Uiso 1 1 calc R . . . .
C102 C 0.17463(7) 0.43451(18) 0.39664(8) 0.0394(5) Uani 1 1 d . . . . .
C163 C -0.02800(8) 0.31355(19) 0.49000(8) 0.0437(6) Uani 1 1 d . . . . .
H163 H -0.004487 0.337038 0.488144 0.052 Uiso 1 1 calc R . . . .
C167 C -0.09528(8) 0.3354(2) 0.48076(8) 0.0455(6) Uani 1 1 d . . . . .
H167 H -0.117587 0.373383 0.472666 0.055 Uiso 1 1 calc R . . . .
C153 C 0.00254(8) 0.0797(2) 0.42056(9) 0.0500(6) Uani 1 1 d . . . . .
H153 H 0.026636 0.056554 0.436607 0.060 Uiso 1 1 calc R . . . .
C95 C 0.11487(7) 0.4459(2) 0.20464(8) 0.0468(6) Uani 1 1 d . . . . .
H95A H 0.104069 0.452531 0.174382 0.056 Uiso 1 1 calc R . . . .
H95B H 0.126013 0.381344 0.210310 0.056 Uiso 1 1 calc R . . . .
C154 C -0.00034(7) 0.15462(18) 0.39225(8) 0.0425(5) Uani 1 1 d . . . . .
H154 H 0.022177 0.182364 0.389455 0.051 Uiso 1 1 calc R . . . .
C11 C 0.59880(7) 0.7833(2) 0.93519(8) 0.0484(6) Uani 1 1 d . . . . .
H11A H 0.586520 0.846430 0.933457 0.058 Uiso 1 1 calc R . . . .
H11B H 0.608262 0.765286 0.964659 0.058 Uiso 1 1 calc R . . . .
C36 C 0.79874(7) 0.4251(2) 0.85272(9) 0.0456(6) Uani 1 1 d . . . . .
C115 C 0.12991(7) 0.18047(19) 0.26514(8) 0.0413(5) Uani 1 1 d . . . . .
H115 H 0.103822 0.182955 0.263565 0.050 Uiso 1 1 calc R . . . .
C161 C -0.10250(8) 0.57934(19) 0.48357(8) 0.0447(6) Uani 1 1 d . . . . .
H161 H -0.083903 0.578667 0.509896 0.054 Uiso 1 1 calc R . . . .
C147 C -0.14057(8) 0.3147(2) 0.26443(8) 0.0481(6) Uani 1 1 d . . . . .
H147 H -0.163866 0.342878 0.264617 0.058 Uiso 1 1 calc R . . . .
C157 C -0.12286(8) 0.5345(2) 0.41120(8) 0.0492(6) Uani 1 1 d . . . . .
H157 H -0.118236 0.502940 0.388548 0.059 Uiso 1 1 calc R . . . .
C145 C -0.10381(9) 0.2249(2) 0.22793(8) 0.0514(7) Uani 1 1 d . . . . .
H145 H -0.102595 0.194153 0.203558 0.062 Uiso 1 1 calc R . . . .
C120 C 0.26135(7) 0.2873(2) 0.46556(8) 0.0463(6) Uani 1 1 d . . . . .
H120 H 0.255524 0.238663 0.484232 0.056 Uiso 1 1 calc R . . . .
F4 F 0.89879(9) 0.6509(2) 1.01315(9) 0.1312(12) Uani 1 1 d . . . . .
C74 C 0.46415(9) 0.90366(19) 0.46007(8) 0.0480(6) Uani 1 1 d . . . . .
C112 C 0.12016(9) -0.0039(2) 0.41292(9) 0.0518(7) Uani 1 1 d . . . . .
H112 H 0.105292 -0.008236 0.431182 0.062 Uiso 1 1 calc R . . . .
C61 C 0.40396(7) 0.5141(2) 0.64040(10) 0.0496(7) Uani 1 1 d . . . . .
C50 C 0.70803(9) 0.8308(2) 0.78316(9) 0.0522(7) Uani 1 1 d . . . . .
H50A H 0.735844 0.833981 0.793175 0.078 Uiso 1 1 calc GR . . . .
H50B H 0.697755 0.893828 0.773556 0.078 Uiso 1 1 calc GR . . . .
H50C H 0.700130 0.785291 0.760343 0.078 Uiso 1 1 calc GR . . . .
C41 C 0.77709(8) 0.3804(2) 0.81570(9) 0.0526(7) Uani 1 1 d . . . . .
H41 H 0.759487 0.417258 0.795224 0.063 Uiso 1 1 calc R . . . .
C35 C 0.79387(7) 0.5345(2) 0.85846(8) 0.0432(6) Uani 1 1 d . . . . .
H35 H 0.802041 0.566578 0.836336 0.052 Uiso 1 1 calc R . . . .
C60 C 0.41518(8) 0.5641(2) 0.61034(9) 0.0485(6) Uani 1 1 d . . . . .
H60 H 0.396999 0.589149 0.586529 0.058 Uiso 1 1 calc R . . . .
C168 C 0.00915(8) 0.62843(18) 0.36188(8) 0.0422(6) Uani 1 1 d . . . . .
H168 H 0.012368 0.616664 0.334179 0.051 Uiso 1 1 calc R . . . .
C119 C 0.19676(8) 0.1789(2) 0.30588(9) 0.0497(6) Uani 1 1 d . . . . .
H119 H 0.215944 0.179685 0.331811 0.060 Uiso 1 1 calc R . . . .
C146 C -0.13736(8) 0.2688(2) 0.22952(8) 0.0509(7) Uani 1 1 d . . . . .
C34 C 0.65794(8) 0.3511(2) 0.78517(9) 0.0522(6) Uani 1 1 d . . . . .
H34 H 0.650842 0.406073 0.768419 0.063 Uiso 1 1 calc R . . . .
C109 C 0.16437(8) 0.00841(19) 0.35864(8) 0.0465(6) Uani 1 1 d . . . . .
H109 H 0.179359 0.011897 0.340468 0.056 Uiso 1 1 calc R . . . .
C73 C 0.50130(9) 0.92402(19) 0.46144(8) 0.0482(6) Uani 1 1 d . . . . .
H73 H 0.506484 0.969011 0.443065 0.058 Uiso 1 1 calc R . . . .
C133 C 0.16012(8) 0.5384(2) 0.39513(9) 0.0524(7) Uani 1 1 d . . . . .
H133 H 0.135903 0.543368 0.371881 0.063 Uiso 1 1 calc R . . . .
C97 C 0.16438(8) 0.5251(2) 0.26777(9) 0.0478(6) Uani 1 1 d . . . . .
H97A H 0.150462 0.574116 0.278336 0.057 Uiso 1 1 calc R . . . .
H97B H 0.191168 0.546133 0.274530 0.057 Uiso 1 1 calc R . . . .
C24 C 0.60631(9) 0.4376(2) 0.88646(10) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.586638 0.436253 0.860899 0.069 Uiso 1 1 calc R . . . .
C81 C 0.60919(8) 0.5180(2) 0.54631(10) 0.0534(7) Uani 1 1 d . . . . .
H81 H 0.632190 0.487643 0.561336 0.064 Uiso 1 1 calc R . . . .
C159 C -0.16363(8) 0.6292(2) 0.43934(10) 0.0557(7) Uani 1 1 d . . . . .
C121 C 0.28847(7) 0.2392(2) 0.44421(9) 0.0516(7) Uani 1 1 d . . . . .
C132 C 0.30735(8) 0.4313(2) 0.48462(9) 0.0561(7) Uani 1 1 d . . . . .
H132 H 0.317580 0.413623 0.463272 0.067 Uiso 1 1 calc R . . . .
C42 C 0.82095(8) 0.5724(2) 0.90013(9) 0.0516(6) Uani 1 1 d . . . . .
C160 C -0.13696(9) 0.6278(2) 0.47840(9) 0.0527(7) Uani 1 1 d . . . . .
H160 H -0.141938 0.658821 0.500964 0.063 Uiso 1 1 calc R . . . .
C111 C 0.13967(10) -0.0824(2) 0.40516(9) 0.0572(7) Uani 1 1 d . . . . .
C158 C -0.15760(8) 0.5838(3) 0.40535(10) 0.0591(8) Uani 1 1 d . . . . .
H158 H -0.176254 0.585917 0.379079 0.071 Uiso 1 1 calc R . . . .
C164 C -0.02950(9) 0.2213(2) 0.50564(9) 0.0549(7) Uani 1 1 d . . . . .
H164 H -0.007380 0.182705 0.514233 0.066 Uiso 1 1 calc R . . . .
C165 C -0.06449(10) 0.1879(2) 0.50819(10) 0.0589(8) Uani 1 1 d . . . . .
C96 C 0.14725(8) 0.5203(2) 0.22035(9) 0.0564(7) Uani 1 1 d . . . . .
H96A H 0.167840 0.505080 0.208363 0.068 Uiso 1 1 calc R . . . .
H96B H 0.137203 0.583938 0.210089 0.068 Uiso 1 1 calc R . . . .
C28 C 0.67358(9) 0.4468(2) 0.92501(9) 0.0588(7) Uani 1 1 d . . . . .
H28 H 0.699402 0.451906 0.925730 0.071 Uiso 1 1 calc R . . . .
C49 C 0.70694(9) 0.8661(2) 0.85625(10) 0.0564(7) Uani 1 1 d . . . . .
H49A H 0.695115 0.848688 0.877370 0.085 Uiso 1 1 calc GR . . . .
H49B H 0.700049 0.931713 0.847261 0.085 Uiso 1 1 calc GR . . . .
H49C H 0.734629 0.861074 0.867733 0.085 Uiso 1 1 calc GR . . . .
C128 C 0.26531(9) 0.4014(3) 0.52539(9) 0.0576(7) Uani 1 1 d . . . . .
H128 H 0.246927 0.362635 0.531984 0.069 Uiso 1 1 calc R . . . .
C116 C 0.13993(8) 0.1755(2) 0.22837(9) 0.0559(7) Uani 1 1 d . . . . .
H116 H 0.121005 0.173367 0.202276 0.067 Uiso 1 1 calc R . . . .
C130 C 0.30522(9) 0.5398(2) 0.53861(9) 0.0602(8) Uani 1 1 d . . . . .
C30 C 0.67112(9) 0.2736(2) 0.85162(10) 0.0540(7) Uani 1 1 d . . . . .
H30 H 0.673091 0.275605 0.880042 0.065 Uiso 1 1 calc R . . . .
C40 C 0.78097(9) 0.2832(2) 0.80850(11) 0.0634(8) Uani 1 1 d . . . . .
H40 H 0.766137 0.254182 0.783623 0.076 Uiso 1 1 calc R . . . .
C33 C 0.66492(10) 0.2655(2) 0.76733(11) 0.0649(8) Uani 1 1 d . . . . .
H33 H 0.662843 0.262512 0.738890 0.078 Uiso 1 1 calc R . . . .
C39 C 0.80724(10) 0.2299(2) 0.83888(12) 0.0656(9) Uani 1 1 d . . . . .
C131 C 0.32072(9) 0.5153(3) 0.50775(10) 0.0637(8) Uani 1 1 d . . . . .
H131 H 0.339761 0.553612 0.502190 0.076 Uiso 1 1 calc R . . . .
C166 C -0.09704(10) 0.2432(2) 0.49640(10) 0.0587(7) Uani 1 1 d . . . . .
H166 H -0.120301 0.219307 0.498826 0.070 Uiso 1 1 calc R . . . .
C32 C 0.67494(10) 0.1853(2) 0.79229(13) 0.0671(9) Uani 1 1 d . . . . .
C134 C 0.15130(9) 0.5644(2) 0.43579(10) 0.0608(8) Uani 1 1 d . . . . .
H13C H 0.132783 0.519149 0.440341 0.091 Uiso 1 1 calc GR . . . .
H13D H 0.140814 0.628894 0.433597 0.091 Uiso 1 1 calc GR . . . .
H13E H 0.174768 0.561371 0.458986 0.091 Uiso 1 1 calc GR . . . .
C117 C 0.17856(9) 0.1740(3) 0.23153(10) 0.0667(9) Uani 1 1 d . . . . .
C110 C 0.16177(10) -0.0789(2) 0.37845(10) 0.0615(8) Uani 1 1 d . . . . .
H110 H 0.174785 -0.133815 0.373665 0.074 Uiso 1 1 calc R . . . .
C129 C 0.27812(10) 0.4852(3) 0.54832(9) 0.0629(8) Uani 1 1 d . . . . .
H129 H 0.268297 0.503477 0.569905 0.075 Uiso 1 1 calc R . . . .
C122 C 0.28905(8) 0.2652(3) 0.40436(10) 0.0617(8) Uani 1 1 d . . . . .
H122 H 0.272666 0.314389 0.390069 0.074 Uiso 1 1 calc R . . . .
C37 C 0.82523(9) 0.3681(2) 0.88212(11) 0.0585(7) Uani 1 1 d . . . . .
H37 H 0.840265 0.396318 0.907089 0.070 Uiso 1 1 calc R . . . .
C43 C 0.85530(9) 0.6166(2) 0.90129(13) 0.0669(9) Uani 1 1 d . . . . .
H43 H 0.861004 0.628619 0.876400 0.080 Uiso 1 1 calc R . . . .
C118 C 0.20731(9) 0.1750(3) 0.26933(10) 0.0650(9) Uani 1 1 d . . . . .
H118 H 0.233292 0.173008 0.270459 0.078 Uiso 1 1 calc R . . . .
C170 C 0.04926(9) 0.6387(2) 0.39324(12) 0.0694(9) Uani 1 1 d . . . . .
H17A H 0.046982 0.651244 0.420687 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.062613 0.691708 0.385024 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.063583 0.579757 0.393880 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.67809(10) 0.1873(2) 0.83388(13) 0.0681(9) Uani 1 1 d . . . . .
H31 H 0.684832 0.131532 0.850198 0.082 Uiso 1 1 calc R . . . .
C126 C 0.31348(9) 0.1669(3) 0.46497(13) 0.0717(9) Uani 1 1 d . . . . .
H126 H 0.313881 0.148705 0.491925 0.086 Uiso 1 1 calc R . . . .
C85 C 0.53881(13) 0.9972(2) 0.66764(10) 0.0744(10) Uani 1 1 d . . . . .
H85A H 0.547979 1.017924 0.644889 0.112 Uiso 1 1 calc GR . . . .
H85B H 0.542245 1.048719 0.687822 0.112 Uiso 1 1 calc GR . . . .
H85C H 0.511786 0.980894 0.656927 0.112 Uiso 1 1 calc GR . . . .
C44 C 0.88205(9) 0.6437(3) 0.94034(16) 0.0838(13) Uani 1 1 d . . . . .
H44 H 0.905504 0.673058 0.941504 0.101 Uiso 1 1 calc R . . . .
C38 C 0.82985(10) 0.2704(3) 0.87522(12) 0.0701(9) Uani 1 1 d . . . . .
H38 H 0.848016 0.233327 0.895004 0.084 Uiso 1 1 calc R . . . .
C123 C 0.31345(10) 0.2198(3) 0.38516(13) 0.0788(11) Uani 1 1 d . . . . .
H123 H 0.313726 0.238273 0.358451 0.095 Uiso 1 1 calc R . . . .
C169 C -0.01377(11) 0.7219(2) 0.35914(14) 0.0735(10) Uani 1 1 d . . . . .
H16A H -0.039345 0.713360 0.339871 0.110 Uiso 1 1 calc GR . . . .
H16B H -0.000846 0.773479 0.349353 0.110 Uiso 1 1 calc GR . . . .
H16C H -0.015591 0.738100 0.386449 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.59684(12) 0.4308(3) 0.92346(13) 0.0841(12) Uani 1 1 d . . . . .
H25 H 0.571145 0.425525 0.923172 0.101 Uiso 1 1 calc R . . . .
C135 C 0.18914(12) 0.6097(2) 0.38671(12) 0.0744(10) Uani 1 1 d . . . . .
H13F H 0.212592 0.609049 0.409971 0.112 Uiso 1 1 calc GR . . . .
H13G H 0.178263 0.673940 0.383370 0.112 Uiso 1 1 calc GR . . . .
H13H H 0.194826 0.591153 0.361501 0.112 Uiso 1 1 calc GR . . . .
C124 C 0.33695(10) 0.1476(3) 0.40646(18) 0.0865(13) Uani 1 1 d . . . . .
C47 C 0.81270(11) 0.5581(3) 0.93768(11) 0.0794(11) Uani 1 1 d . . . . .
H47 H 0.789232 0.529632 0.937113 0.095 Uiso 1 1 calc R . . . .
C45 C 0.87266(13) 0.6259(3) 0.97582(14) 0.0856(12) Uani 1 1 d . . . . .
C84 C 0.60470(11) 0.9294(3) 0.70383(13) 0.0809(11) Uani 1 1 d . . . . .
H84A H 0.618121 0.874276 0.719124 0.121 Uiso 1 1 calc GR . . . .
H84B H 0.609539 0.985276 0.721896 0.121 Uiso 1 1 calc GR . . . .
H84C H 0.613787 0.941742 0.680121 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.66447(13) 0.4398(3) 0.96245(11) 0.0841(12) Uani 1 1 d . . . . .
H27 H 0.683887 0.440389 0.988204 0.101 Uiso 1 1 calc R . . . .
C125 C 0.33817(10) 0.1209(3) 0.44594(18) 0.0900(13) Uani 1 1 d . . . . .
H125 H 0.355184 0.072780 0.460121 0.108 Uiso 1 1 calc R . . . .
C26 C 0.62650(14) 0.4322(3) 0.96059(13) 0.0938(14) Uani 1 1 d . . . . .
C46 C 0.83855(14) 0.5851(4) 0.97598(13) 0.0990(14) Uani 1 1 d . . . . .
H46 H 0.832739 0.575539 1.000979 0.119 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Fe1 Cl2 119.21(3) . . ?
N2 Fe1 Cl2 87.87(5) . . ?
N2 Fe1 Cl1 152.93(5) . . ?
N2 Fe1 N1 74.08(6) . . ?
N2 Fe1 N3 74.31(6) . . ?
N1 Fe1 Cl2 95.38(5) . . ?
N1 Fe1 Cl1 101.36(5) . . ?
N3 Fe1 Cl2 96.39(5) . . ?
N3 Fe1 Cl1 100.69(5) . . ?
N3 Fe1 N1 145.72(6) . . ?
Cl3 Fe2 Cl4 115.68(3) . . ?
N4 Fe2 Cl4 93.89(5) . . ?
N4 Fe2 Cl3 104.73(5) . . ?
N4 Fe2 N6 144.09(7) . . ?
N5 Fe2 Cl4 86.47(5) . . ?
N5 Fe2 Cl3 157.73(6) . . ?
N5 Fe2 N4 74.39(7) . . ?
N5 Fe2 N6 73.56(7) . . ?
N6 Fe2 Cl4 99.87(5) . . ?
N6 Fe2 Cl3 98.87(5) . . ?
C15 N2 Fe1 117.17(13) . . ?
C15 N2 C1 122.23(17) . . ?
C1 N2 Fe1 116.32(13) . . ?
C17 N1 Fe1 120.94(13) . . ?
C2 N1 Fe1 116.48(13) . . ?
C2 N1 C17 122.35(17) . . ?
C87 N4 Fe2 116.05(14) . . ?
C87 N4 C136 123.29(18) . . ?
C136 N4 Fe2 120.37(13) . . ?
C14 N3 Fe1 116.98(14) . . ?
C14 N3 C16 120.64(18) . . ?
C16 N3 Fe1 122.38(13) . . ?
C100 N5 Fe2 117.19(14) . . ?
C100 N5 C86 122.23(18) . . ?
C86 N5 Fe2 115.48(13) . . ?
C99 N6 Fe2 117.12(14) . . ?
C99 N6 C101 119.48(18) . . ?
C101 N6 Fe2 123.39(13) . . ?
C1 C7 C6 124.32(18) . . ?
C8 C7 C1 116.12(18) . . ?
C8 C7 C6 119.41(18) . . ?
N2 C15 C14 113.47(16) . . ?
N2 C15 C9 120.67(18) . . ?
C9 C15 C14 125.78(18) . . ?
N2 C1 C7 120.98(18) . . ?
N2 C1 C2 112.96(16) . . ?
C7 C1 C2 126.06(18) . . ?
C17 C56 C57 121.27(17) . . ?
C55 C56 C17 118.35(19) . . ?
C55 C56 C57 120.37(18) . . ?
C56 C17 N1 118.46(18) . . ?
C56 C17 C52 121.11(18) . . ?
C52 C17 N1 119.95(18) . . ?
N1 C2 C1 114.86(17) . . ?
N1 C2 C3 125.61(18) . . ?
C3 C2 C1 119.33(17) . . ?
N5 C100 C99 113.17(18) . . ?
N5 C100 C94 120.6(2) . . ?
C94 C100 C99 126.15(19) . . ?
C86 C92 C91 124.35(19) . . ?
C93 C92 C91 119.27(19) . . ?
C93 C92 C86 116.2(2) . . ?
C106 C107 C108 112.33(18) . . ?
C114 C107 C106 111.86(18) . . ?
C114 C107 C108 114.38(19) . . ?
C55 C54 C70 121.23(19) . . ?
C53 C54 C55 118.43(19) . . ?
C53 C54 C70 120.32(19) . . ?
C7 C6 C5 112.64(17) . . ?
N3 C14 C15 114.79(17) . . ?
N3 C14 C13 124.95(19) . . ?
C15 C14 C13 120.17(17) . . ?
C15 C9 C10 123.43(19) . . ?
C8 C9 C15 116.58(19) . . ?
C8 C9 C10 119.89(18) . . ?
N4 C87 C86 115.34(18) . . ?
N4 C87 C88 125.42(19) . . ?
C88 C87 C86 118.99(18) . . ?
C65 C64 C57 123.7(2) . . ?
C65 C64 C69 117.9(2) . . ?
C69 C64 C57 118.4(2) . . ?
C56 C57 C64 111.39(17) . . ?
C58 C57 C56 112.37(18) . . ?
C58 C57 C64 114.21(17) . . ?
C136 C141 C142 121.78(18) . . ?
C140 C141 C136 118.4(2) . . ?
C140 C141 C142 119.83(19) . . ?
C54 C55 C56 122.01(19) . . ?
N6 C99 C100 114.62(18) . . ?
N6 C99 C98 124.5(2) . . ?
C100 C99 C98 120.83(19) . . ?
C76 C71 C70 122.0(2) . . ?
C76 C71 C72 117.8(2) . . ?
C72 C71 C70 120.3(2) . . ?
C9 C8 C7 123.35(18) . . ?
C100 C94 C95 122.8(2) . . ?
C93 C94 C100 116.9(2) . . ?
C93 C94 C95 120.2(2) . . ?
C163 C162 C155 119.5(2) . . ?
C167 C162 C155 123.0(2) . . ?
C167 C162 C163 117.4(2) . . ?
C140 C139 C138 118.0(2) . . ?
C140 C139 C155 121.1(2) . . ?
C138 C139 C155 120.9(2) . . ?
C92 C91 C90 112.48(18) . . ?
C150 C149 C142 122.5(2) . . ?
C154 C149 C150 118.3(2) . . ?
C154 C149 C142 119.1(2) . . ?
C51 C16 N3 119.57(19) . . ?
C21 C16 N3 118.32(19) . . ?
C21 C16 C51 121.85(19) . . ?
N5 C86 C92 120.93(19) . . ?
N5 C86 C87 112.43(18) . . ?
C92 C86 C87 126.64(19) . . ?
C54 C53 C52 122.3(2) . . ?
C101 C106 C107 119.89(19) . . ?
C105 C106 C107 121.7(2) . . ?
C105 C106 C101 118.4(2) . . ?
C141 C136 N4 118.89(19) . . ?
C141 C136 C137 120.99(19) . . ?
C137 C136 N4 119.63(19) . . ?
C161 C156 C155 119.4(2) . . ?
C157 C156 C155 122.0(2) . . ?
C157 C156 C161 118.5(2) . . ?
C106 C101 N6 118.7(2) . . ?
C102 C101 N6 119.5(2) . . ?
C102 C101 C106 121.6(2) . . ?
C149 C150 C151 121.3(2) . . ?
C78 C77 C70 123.4(2) . . ?
C82 C77 C70 118.9(2) . . ?
C82 C77 C78 117.4(2) . . ?
C64 C65 C66 121.0(2) . . ?
C139 C140 C141 122.1(2) . . ?
C4 C5 C6 113.3(2) . . ?
C14 C13 C12 112.16(19) . . ?
C63 C58 C57 118.5(2) . . ?
C59 C58 C57 123.1(2) . . ?
C59 C58 C63 118.4(2) . . ?
C94 C93 C92 123.0(2) . . ?
C136 C137 C168 122.26(19) . . ?
C138 C137 C136 117.8(2) . . ?
C138 C137 C168 119.8(2) . . ?
C17 C52 C83 122.78(18) . . ?
C53 C52 C17 117.79(19) . . ?
C53 C52 C83 119.4(2) . . ?
C144 C143 C142 119.1(2) . . ?
C148 C143 C142 122.4(2) . . ?
C148 C143 C144 118.5(2) . . ?
C16 C51 C48 122.5(2) . . ?
C18 C51 C16 117.0(2) . . ?
C18 C51 C48 120.5(2) . . ?
C139 C138 C137 122.6(2) . . ?
C71 C70 C54 112.02(18) . . ?
C71 C70 C77 113.72(18) . . ?
C77 C70 C54 110.47(18) . . ?
C18 C19 C35 118.9(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C35 122.7(2) . . ?
C19 C18 C51 122.7(2) . . ?
C115 C114 C107 119.5(2) . . ?
C115 C114 C119 118.0(2) . . ?
C119 C114 C107 122.4(2) . . ?
C141 C142 C143 111.77(18) . . ?
C149 C142 C141 111.65(17) . . ?
C149 C142 C143 112.72(18) . . ?
C113 C108 C107 117.8(2) . . ?
C109 C108 C107 124.0(2) . . ?
C109 C108 C113 118.2(2) . . ?
C75 C76 C71 122.1(2) . . ?
C62 C63 C58 121.0(2) . . ?
C87 C88 C89 114.6(2) . . ?
C89 C90 C91 112.9(2) . . ?
C139 C155 C162 111.81(19) . . ?
C156 C155 C162 112.57(19) . . ?
C156 C155 C139 113.05(18) . . ?
C2 C3 C4 115.49(19) . . ?
C16 C21 C22 120.88(19) . . ?
C20 C21 C16 118.3(2) . . ?
C20 C21 C22 120.7(2) . . ?
C79 C78 C77 121.4(2) . . ?
C23 C22 C21 113.1(2) . . ?
C23 C22 C29 113.7(2) . . ?
C29 C22 C21 111.68(18) . . ?
C67 C66 C65 118.3(2) . . ?
C145 C144 C143 120.7(3) . . ?
C51 C48 C50 113.0(2) . . ?
C51 C48 C49 111.0(2) . . ?
C49 C48 C50 110.1(2) . . ?
C152 C151 C150 118.2(2) . . ?
F14 C152 C151 118.4(2) . . ?
F14 C152 C153 119.1(2) . . ?
C151 C152 C153 122.5(2) . . ?
F6 C80 C81 118.5(3) . . ?
C79 C80 F6 119.0(2) . . ?
C79 C80 C81 122.5(3) . . ?
C112 C113 C108 121.4(3) . . ?
C19 C20 C21 121.6(2) . . ?
C80 C79 C78 118.9(2) . . ?
C11 C12 C13 114.5(2) . . ?
C9 C10 C11 115.0(2) . . ?
C90 C89 C88 115.16(19) . . ?
F5 C67 C66 118.7(2) . . ?
F5 C67 C68 118.7(2) . . ?
C66 C67 C68 122.6(2) . . ?
C74 C75 C76 117.6(3) . . ?
C99 C98 C97 111.8(2) . . ?
C77 C82 C81 121.8(2) . . ?
C143 C148 C147 121.3(2) . . ?
C58 C59 C60 121.6(2) . . ?
C24 C23 C22 118.9(2) . . ?
C28 C23 C22 122.7(2) . . ?
C28 C23 C24 118.5(3) . . ?
C71 C72 C73 121.3(3) . . ?
C132 C127 C120 122.9(2) . . ?
C132 C127 C128 117.8(3) . . ?
C128 C127 C120 119.1(2) . . ?
C68 C69 C64 121.7(2) . . ?
C5 C4 C3 114.45(18) . . ?
C61 C62 C63 118.3(2) . . ?
C103 C104 C105 118.2(2) . . ?
C103 C104 C120 122.4(2) . . ?
C105 C104 C120 119.3(2) . . ?
C34 C29 C22 118.2(2) . . ?
C30 C29 C22 123.7(2) . . ?
C30 C29 C34 118.2(3) . . ?
C104 C103 C102 122.6(2) . . ?
C106 C105 C104 121.5(2) . . ?
C85 C83 C52 112.2(2) . . ?
C84 C83 C52 110.8(2) . . ?
C84 C83 C85 111.4(3) . . ?
C67 C68 C69 118.4(2) . . ?
C101 C102 C103 117.2(2) . . ?
C101 C102 C133 123.8(2) . . ?
C103 C102 C133 119.0(2) . . ?
C164 C163 C162 121.7(3) . . ?
C166 C167 C162 121.3(3) . . ?
C152 C153 C154 118.4(2) . . ?
C94 C95 C96 114.9(2) . . ?
C153 C154 C149 121.4(2) . . ?
C12 C11 C10 114.0(2) . . ?
C41 C36 C35 119.4(2) . . ?
C37 C36 C41 117.4(3) . . ?
C37 C36 C35 123.2(3) . . ?
C116 C115 C114 121.6(2) . . ?
C160 C161 C156 121.3(3) . . ?
C146 C147 C148 118.2(3) . . ?
C156 C157 C158 120.9(2) . . ?
C146 C145 C144 118.3(2) . . ?
C127 C120 C104 111.3(2) . . ?
C127 C120 C121 113.4(2) . . ?
C121 C120 C104 110.4(2) . . ?
F8 C74 C75 118.2(3) . . ?
F8 C74 C73 119.1(2) . . ?
C73 C74 C75 122.7(3) . . ?
C111 C112 C113 118.4(3) . . ?
F7 C61 C62 118.4(3) . . ?
F7 C61 C60 118.3(3) . . ?
C62 C61 C60 123.3(2) . . ?
C40 C41 C36 121.8(3) . . ?
C19 C35 C36 113.2(2) . . ?
C42 C35 C19 112.5(2) . . ?
C42 C35 C36 112.5(2) . . ?
C61 C60 C59 117.4(3) . . ?
C170 C168 C137 110.2(2) . . ?
C170 C168 C169 110.7(3) . . ?
C169 C168 C137 112.8(2) . . ?
C118 C119 C114 121.1(3) . . ?
F13 C146 C145 118.5(3) . . ?
C147 C146 F13 118.5(3) . . ?
C147 C146 C145 123.0(2) . . ?
C33 C34 C29 121.4(3) . . ?
C108 C109 C110 120.9(3) . . ?
C74 C73 C72 118.6(2) . . ?
C102 C133 C134 110.8(2) . . ?
C102 C133 C135 111.2(3) . . ?
C135 C133 C134 110.8(3) . . ?
C96 C97 C98 114.9(2) . . ?
C25 C24 C23 121.3(3) . . ?
C80 C81 C82 118.1(3) . . ?
F16 C159 C160 119.4(3) . . ?
F16 C159 C158 117.9(3) . . ?
C160 C159 C158 122.7(3) . . ?
C122 C121 C120 122.4(3) . . ?
C126 C121 C120 119.6(3) . . ?
C126 C121 C122 118.0(3) . . ?
C127 C132 C131 121.4(3) . . ?
C43 C42 C35 120.0(3) . . ?
C43 C42 C47 118.6(3) . . ?
C47 C42 C35 121.2(3) . . ?
C159 C160 C161 118.4(3) . . ?
F12 C111 C110 118.6(3) . . ?
C112 C111 F12 118.9(3) . . ?
C112 C111 C110 122.5(3) . . ?
C159 C158 C157 118.2(3) . . ?
C165 C164 C163 118.3(3) . . ?
F15 C165 C164 118.7(3) . . ?
C166 C165 F15 119.3(3) . . ?
C166 C165 C164 122.0(3) . . ?
C97 C96 C95 114.6(2) . . ?
C23 C28 C27 120.8(3) . . ?
C129 C128 C127 121.3(3) . . ?
C117 C116 C115 118.0(3) . . ?
C131 C130 F10 118.1(3) . . ?
C129 C130 F10 119.0(3) . . ?
C129 C130 C131 122.8(3) . . ?
C29 C30 C31 120.8(3) . . ?
C39 C40 C41 118.4(3) . . ?
C32 C33 C34 118.5(3) . . ?
F3 C39 C40 118.6(3) . . ?
C38 C39 F3 119.2(3) . . ?
C38 C39 C40 122.2(3) . . ?
C130 C131 C132 118.2(3) . . ?
C165 C166 C167 119.3(3) . . ?
C33 C32 F2 118.6(4) . . ?
C31 C32 F2 119.3(3) . . ?
C31 C32 C33 122.1(3) . . ?
F11 C117 C116 118.4(3) . . ?
F11 C117 C118 118.8(3) . . ?
C118 C117 C116 122.8(3) . . ?
C111 C110 C109 118.6(3) . . ?
C130 C129 C128 118.5(3) . . ?
C121 C122 C123 121.7(3) . . ?
C38 C37 C36 121.6(3) . . ?
C42 C43 C44 120.1(4) . . ?
C117 C118 C119 118.4(3) . . ?
C32 C31 C30 119.0(3) . . ?
C121 C126 C125 120.7(4) . . ?
C45 C44 C43 118.4(4) . . ?
C39 C38 C37 118.5(3) . . ?
C124 C123 C122 118.2(4) . . ?
C26 C25 C24 117.9(3) . . ?
F9 C124 C123 119.7(5) . . ?
F9 C124 C125 117.9(4) . . ?
C125 C124 C123 122.4(4) . . ?
C46 C47 C42 121.6(4) . . ?
C44 C45 F4 117.9(4) . . ?
C44 C45 C46 123.4(4) . . ?
C46 C45 F4 118.7(5) . . ?
C26 C27 C28 118.5(4) . . ?
C124 C125 C126 118.9(4) . . ?
F1 C26 C25 118.4(4) . . ?
F1 C26 C27 118.6(4) . . ?
C27 C26 C25 123.0(3) . . ?
C45 C46 C47 117.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl2 2.3634(6) . ?
Fe1 Cl1 2.2414(6) . ?
Fe1 N2 2.1011(16) . ?
Fe1 N1 2.1860(17) . ?
Fe1 N3 2.1794(17) . ?
Fe2 Cl4 2.3595(6) . ?
Fe2 Cl3 2.2390(6) . ?
Fe2 N4 2.1661(17) . ?
Fe2 N5 2.1064(17) . ?
Fe2 N6 2.1787(18) . ?
F5 C67 1.359(3) . ?
F6 C80 1.368(3) . ?
F14 C152 1.360(3) . ?
F13 C146 1.366(3) . ?
F8 C74 1.359(3) . ?
F7 C61 1.364(3) . ?
N2 C15 1.343(2) . ?
N2 C1 1.345(3) . ?
N1 C17 1.436(2) . ?
N1 C2 1.289(3) . ?
N4 C87 1.292(3) . ?
N4 C136 1.441(3) . ?
F16 C159 1.364(3) . ?
N3 C14 1.292(3) . ?
N3 C16 1.444(3) . ?
N5 C100 1.338(3) . ?
N5 C86 1.344(3) . ?
N6 C99 1.295(3) . ?
N6 C101 1.440(3) . ?
F10 C130 1.370(4) . ?
F15 C165 1.359(3) . ?
F12 C111 1.365(3) . ?
C7 C1 1.398(3) . ?
C7 C6 1.508(3) . ?
C7 C8 1.392(3) . ?
F11 C117 1.363(3) . ?
C15 C14 1.493(3) . ?
C15 C9 1.396(3) . ?
C1 C2 1.497(3) . ?
F3 C39 1.365(4) . ?
C56 C17 1.402(3) . ?
C56 C57 1.523(3) . ?
C56 C55 1.389(3) . ?
C17 C52 1.405(3) . ?
C2 C3 1.494(3) . ?
C100 C99 1.485(3) . ?
C100 C94 1.401(3) . ?
C92 C91 1.504(3) . ?
C92 C86 1.404(3) . ?
C92 C93 1.394(3) . ?
C107 C106 1.523(3) . ?
C107 C114 1.519(3) . ?
C107 C108 1.527(3) . ?
C54 C55 1.386(3) . ?
C54 C53 1.382(3) . ?
C54 C70 1.530(3) . ?
C6 C5 1.531(3) . ?
C14 C13 1.501(3) . ?
C9 C8 1.390(3) . ?
C9 C10 1.505(3) . ?
C87 C86 1.495(3) . ?
C87 C88 1.491(3) . ?
C64 C57 1.526(3) . ?
C64 C65 1.387(3) . ?
C64 C69 1.389(3) . ?
C57 C58 1.521(3) . ?
C141 C136 1.400(3) . ?
C141 C140 1.392(3) . ?
C141 C142 1.526(3) . ?
C99 C98 1.505(3) . ?
C71 C70 1.517(3) . ?
C71 C76 1.388(3) . ?
C71 C72 1.388(3) . ?
C94 C93 1.385(3) . ?
C94 C95 1.509(3) . ?
C162 C155 1.532(3) . ?
C162 C163 1.396(4) . ?
C162 C167 1.387(3) . ?
C139 C140 1.384(3) . ?
C139 C138 1.385(3) . ?
C139 C155 1.531(3) . ?
C91 C90 1.529(3) . ?
C149 C150 1.387(3) . ?
C149 C142 1.526(3) . ?
C149 C154 1.387(3) . ?
C16 C51 1.403(3) . ?
C16 C21 1.398(3) . ?
C53 C52 1.396(3) . ?
F2 C32 1.364(4) . ?
C106 C101 1.399(3) . ?
C106 C105 1.390(3) . ?
C136 C137 1.403(3) . ?
C156 C155 1.519(3) . ?
C156 C161 1.386(3) . ?
C156 C157 1.386(4) . ?
C101 C102 1.396(3) . ?
C150 C151 1.389(3) . ?
C77 C70 1.525(3) . ?
C77 C78 1.390(3) . ?
C77 C82 1.386(4) . ?
C65 C66 1.397(3) . ?
C5 C4 1.519(3) . ?
C13 C12 1.530(3) . ?
C58 C63 1.397(3) . ?
C58 C59 1.386(3) . ?
C137 C138 1.394(3) . ?
C137 C168 1.527(3) . ?
C52 C83 1.523(3) . ?
C143 C142 1.527(3) . ?
C143 C144 1.396(3) . ?
C143 C148 1.386(3) . ?
C51 C18 1.396(3) . ?
C51 C48 1.512(3) . ?
C19 C18 1.389(3) . ?
C19 C20 1.383(3) . ?
C19 C35 1.531(3) . ?
C114 C115 1.392(3) . ?
C114 C119 1.392(3) . ?
C108 C113 1.391(3) . ?
C108 C109 1.381(3) . ?
C76 C75 1.387(4) . ?
C63 C62 1.385(4) . ?
C88 C89 1.541(3) . ?
C90 C89 1.517(3) . ?
C3 C4 1.535(3) . ?
C21 C22 1.526(3) . ?
C21 C20 1.397(3) . ?
C78 C79 1.389(4) . ?
C22 C23 1.519(3) . ?
C22 C29 1.524(3) . ?
C66 C67 1.362(4) . ?
C144 C145 1.392(4) . ?
C48 C50 1.526(4) . ?
C48 C49 1.523(4) . ?
C151 C152 1.367(4) . ?
C152 C153 1.375(4) . ?
C80 C79 1.350(4) . ?
C80 C81 1.372(4) . ?
C113 C112 1.383(4) . ?
F9 C124 1.354(4) . ?
C12 C11 1.521(3) . ?
C10 C11 1.529(4) . ?
C67 C68 1.366(4) . ?
C75 C74 1.378(4) . ?
C98 C97 1.528(3) . ?
C82 C81 1.389(4) . ?
C148 C147 1.391(3) . ?
C59 C60 1.394(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.384(4) . ?
C72 C73 1.390(4) . ?
C127 C120 1.520(4) . ?
C127 C132 1.372(4) . ?
C127 C128 1.391(4) . ?
C69 C68 1.379(4) . ?
C62 C61 1.369(4) . ?
C104 C103 1.379(4) . ?
C104 C105 1.393(3) . ?
C104 C120 1.531(3) . ?
F1 C26 1.360(4) . ?
C29 C34 1.386(4) . ?
C29 C30 1.381(4) . ?
C103 C102 1.402(3) . ?
C83 C85 1.516(4) . ?
C83 C84 1.513(4) . ?
C102 C133 1.519(4) . ?
C163 C164 1.381(4) . ?
C167 C166 1.381(4) . ?
C153 C154 1.381(4) . ?
C95 C96 1.525(4) . ?
C36 C41 1.389(4) . ?
C36 C35 1.536(4) . ?
C36 C37 1.387(4) . ?
C115 C116 1.383(4) . ?
C161 C160 1.378(4) . ?
C147 C146 1.361(4) . ?
C157 C158 1.389(4) . ?
C145 C146 1.372(4) . ?
C120 C121 1.528(4) . ?
F4 C45 1.359(4) . ?
C74 C73 1.361(4) . ?
C112 C111 1.358(4) . ?
C61 C60 1.376(4) . ?
C41 C40 1.375(4) . ?
C35 C42 1.528(4) . ?
C168 C170 1.516(4) . ?
C168 C169 1.519(4) . ?
C119 C118 1.386(4) . ?
C34 C33 1.377(4) . ?
C109 C110 1.389(4) . ?
C133 C134 1.528(4) . ?
C133 C135 1.525(5) . ?
C97 C96 1.515(4) . ?
C24 C25 1.381(4) . ?
C159 C160 1.365(4) . ?
C159 C158 1.370(4) . ?
C121 C122 1.384(4) . ?
C121 C126 1.381(4) . ?
C132 C131 1.393(4) . ?
C42 C43 1.373(4) . ?
C42 C47 1.388(5) . ?
C111 C110 1.368(5) . ?
C164 C165 1.374(4) . ?
C165 C166 1.357(4) . ?
C28 C27 1.389(4) . ?
C128 C129 1.384(5) . ?
C116 C117 1.370(4) . ?
C130 C131 1.357(4) . ?
C130 C129 1.351(5) . ?
C30 C31 1.385(4) . ?
C40 C39 1.372(5) . ?
C33 C32 1.364(5) . ?
C39 C38 1.359(5) . ?
C32 C31 1.358(5) . ?
C117 C118 1.369(4) . ?
C122 C123 1.388(5) . ?
C37 C38 1.383(5) . ?
C43 C44 1.417(5) . ?
C126 C125 1.396(6) . ?
C44 C45 1.351(6) . ?
C123 C124 1.359(6) . ?
C25 C26 1.370(6) . ?
C124 C125 1.356(7) . ?
C47 C46 1.385(5) . ?
C45 C46 1.358(6) . ?
C27 C26 1.361(6) . ?
