#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:55:03 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707024.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_7707024
loop_
_publ_author_name
'Xu, Qing-Dou'
'Zeng, Chen'
'Su, Shao-Dong'
'Yang, Yu-Ying'
'Hu, Sheng-Min'
'Li, Ting-Ya'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Tuning metal to metal charge transfer properties in cyanidometal-bridged
 complexes by changing the auxiliary ligand on the bridge.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6161
_journal_page_last               6169
_journal_paper_doi               10.1039/d1dt00157d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'4(C98 H102 Fe2 N6 P4 Ru), 12(F6 P), 6(C H2 Cl2), 3(O)'
_chemical_formula_sum            'C398 H420 Cl12 F72 Fe8 N24 O3 P28 Ru4'
_chemical_formula_weight         9099.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2020-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                107.8851(4)
_cell_angle_beta                 95.1931(3)
_cell_angle_gamma                90.3443(3)
_cell_formula_units_Z            1
_cell_length_a                   15.54011(5)
_cell_length_b                   20.78264(9)
_cell_length_c                   33.67197(16)
_cell_measurement_reflns_used    167545
_cell_measurement_temperature    110.6(3)
_cell_measurement_theta_max      60.5020
_cell_measurement_theta_min      2.0090
_cell_volume                     10300.28(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_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     48.00  83.00   0.25    0.10    --   72.03  77.00   0.00  140
  2  ω     48.00  73.00   0.25    0.10    --   72.03  77.00 -60.00  100
  3  ω     48.00 136.00   0.25    0.10    --   72.03  77.00-120.00  352
  4  ω     48.00 143.00   0.25    0.10    --   72.03  77.00 -90.00  380
  5  ω     48.00  76.00   0.25    0.10    --   72.03  77.00-150.00  112
  6  ω     94.00 145.00   0.25    0.10    --   72.03  77.00 -60.00  204
  7  ω    107.00 144.00   0.25    0.10    --   72.03  77.00 -30.00  148
  8  ω     48.00 118.00   0.25    0.10    --   72.03  77.00  30.00  280
  9  ω     48.00  73.00   0.25    0.10    --   72.03  77.00 -30.00  100
 10  ω     98.00 145.00   0.25    0.10    --   72.03  77.00  60.00  188
 11  ω     48.00 145.00   0.25    0.10    --   72.03  77.00 162.77  388
 12  ω     48.00 117.00   0.25    0.10    --   72.03  77.00 150.00  276
 13  ω     47.00 117.00   0.25    0.10    --   72.03  80.00 124.71  280
 14  ω     48.00  77.00   0.25    0.10    --   72.03  77.00  90.00  116
 15  ω     48.00  73.00   0.25    0.10    --   72.03  77.00  60.00  100
 16  ω     49.00  75.00   0.25    0.10    --   72.03  76.00  22.51  104
 17  ω     49.00  96.00   0.25    0.10    --   72.03  75.00 112.34  188
 18  ω    105.00 131.00   0.25    0.10    --   72.03  75.00 112.34  104
 19  ω     50.00 145.00   0.25    0.10    --   72.03  74.00  45.76  380
 20  ω     49.00  75.00   0.25    0.10    --   72.03  75.00 -14.76  104
 21  ω     53.00  79.00   0.25    0.10    --   72.03  66.00  90.03  104
 22  ω    113.00 143.00   0.25    0.10    --   72.03  66.00  90.03  120
 23  ω    108.00 138.00   0.25    0.10    --   72.03  75.00 -14.76  120
 24  ω     51.00 100.00   0.25    0.10    --   72.03  71.00 -34.91  196
 25  ω     48.00 145.00   0.25    0.10    --   72.03  77.00-180.00  388
 26  ω     42.00  69.00   0.25    0.10    --   72.03-104.00-178.00  108
 27  ω     20.00  93.00   0.25    0.10    --   72.03-125.00  30.00  292
 28  ω     20.00  58.00   0.25    0.10    --   72.03-125.00 120.00  152
 29  ω     70.00 103.00   0.25    0.10    --   72.03-125.00 120.00  132
 30  ω     24.00  66.00   0.25    0.10    --   72.03 -57.00   0.00  168
 31  ω      8.00  61.00   0.25    0.10    --   72.03 -57.00  30.00  212
 32  ω    -70.00 -34.00   0.25    0.08    --   -1.72 -57.00-150.00  144
 33  ω    -22.00   9.00   0.25    0.08    --   -1.72 -57.00-150.00  124
 34  ω    -66.00  -2.00   0.25    0.08    --   -1.72 -57.00 -60.00  256
 35  ω    -75.00 -25.00   0.25    0.08    --   -1.72 -38.00-150.00  200
 36  ω    -18.00  13.00   0.25    0.08    --   -1.72 -38.00-150.00  124
 37  ω    103.00 128.00   0.25    0.10    --   72.03 104.00 -77.00  100
 38  ω    -74.00  11.00   0.25    0.08    --   -1.72 -38.00 -30.00  340
 39  ω    -49.00  12.00   0.25    0.08    --   -1.72 -57.00  30.00  244
 40  ω    -12.00  13.00   0.25    0.08    --   -1.72 -38.00  30.00  100
 41  ω    -45.00 -19.00   0.25    0.08    --   -1.72 -38.00  30.00  104
 42  ω    -70.00  13.00   0.25    0.08    --   -1.72 -57.00 120.00  332
 43  ω   -143.00-109.00   0.25    0.10    --  -75.46 -45.00 -42.17  136
 44  ω   -132.00 -95.00   0.25    0.10    --  -75.46 -77.00 -93.37  148
 45  ω    -92.00 -55.00   0.25    0.10    --  -75.46 -69.00 -85.50  148
 46  ω    -91.00 -61.00   0.25    0.10    --  -75.46 -45.00 -42.17  120
 47  ω    -85.00 -52.00   0.25    0.10    --  -75.46 -77.00 -93.37  132
 48  ω   -101.00 -50.00   0.25    0.10    --  -75.46 -80.00-116.39  204
 49  ω   -144.00-118.00   0.25    0.10    --  -75.46-104.00-178.00  104
 50  ω    -65.00 -22.00   0.25    0.10    --  -75.46  57.00-150.00  172
 51  ω    -98.00  -2.00   0.25    0.10    --  -75.46  77.00-150.00  384
 52  ω    -65.00  -4.00   0.25    0.10    --  -75.46  57.00 -90.00  244
 53  ω    -36.00 -10.00   0.25    0.10    --  -75.46  38.00 -90.00  104
 54  ω    -43.00  -7.00   0.25    0.10    --  -75.46  38.00 150.00  144
 55  ω   -101.00 -45.00   0.25    0.10    --  -75.46 104.00 -77.00  224
 56  ω   -110.00 -20.00   0.25    0.10    --  -75.46 125.00 -90.00  360
 57  ω   -110.00 -32.00   0.25    0.10    --  -75.46 125.00  60.00  312
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0645979000
_diffrn_orient_matrix_UB_12      -0.0092122000
_diffrn_orient_matrix_UB_13      -0.0247292000
_diffrn_orient_matrix_UB_21      -0.0525313000
_diffrn_orient_matrix_UB_22      -0.0397675000
_diffrn_orient_matrix_UB_23      -0.0319490000
_diffrn_orient_matrix_UB_31      -0.0237536000
_diffrn_orient_matrix_UB_32      0.0540821000
_diffrn_orient_matrix_UB_33      -0.0114490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            248527
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        52.048
_diffrn_reflns_theta_max         52.048
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       Flaky
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2531
_refine_ls_number_reflns         34905
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0601
_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)+(0.0948P)²+31.3453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32656
_reflns_number_total             34905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           xqd-1
_cod_depositor_comments
'Adding full bibliography for 7707021--7707026.cif.'
_cod_database_code               7707024
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H O N P F Cl Ru 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 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C198 = Cl3-C198 = Cl2_$1-C197_$1 = Cl1_$1-C197_$1 = Cl7_$2-C200_$2 =
 Cl8_$2-C200_$2
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C197) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C198) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cl3(0.5) Cl2(0.5) Cl4(0.5) C198(0.5) H19V(0.5) H19W(0.5) C197(0.5)
 H19X(0.5) H19Y(0.5) Cl1(0.5) O2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C195(H19D,H19E), C196(H19F,H19G), C97(H97A,
 H97B), C160(H16A,H16B), C98(H98A,H98B), C159(H15J,H15K), C200(H20D,H20E),
 C199(H19T,H19U), C198(H19V,H19W), C197(H19X,H19Y)
5.b Aromatic/amide H refined with riding coordinates:
 C105(H105), C25(H25), C10(H10), C63(H63), C103(H103), C22(H22), C110(H110),
 C68(H68), C102(H102), C108(H108), C24(H24), C65(H65), C19(H19), C67(H67),
 C17(H17), C7(H7), C50(H50), C117(H117), C4(H4), C145(H145), C123(H123),
 C120(H120), C13(H13), C114(H114), C5(H5), C162(H162), C165(H165), C12(H12),
 C122(H122), C111(H111), C144(H144), C163(H163), C143(H143), C115(H115),
 C64(H64), C49(H49), C147(H147), C148(H148), C127(H127), C177(H177), C45(H45),
 C180(H180), C85(H85), C179(H179), C184(H184), C175(H175), C16(H16), C28(H28),
 C161(H161), C135(H135), C181(H181), C31(H31), C83(H83), C37(H37), C183(H183),
 C41(H41), C29(H29), C35(H35), C46(H46), C136(H136), C86(H86), C34(H34),
 C32(H32), C77(H77), C47(H47), C82(H82), C43(H43), C126(H126), C178(H178),
 C174(H174), C133(H133), C73(H73), C171(H171), C166(H166), C79(H79), C141(H141),
  C169(H169), C129(H129), C71(H71), C81(H81), C172(H172), C132(H132),
 C130(H130), C76(H76), C38(H38), C80(H80), C39(H39), C27(H27), C131(H131),
 C33(H33), C40(H40), C173(H173), C167(H167), C44(H44), C74(H74), C125(H125),
 C70(H70), C168(H168), C142(H142), C139(H139), C69(H69), C75(H75), C137(H137),
 C138(H138)
5.c Idealised Me refined as rotating group:
 C155(H15A,H15B,H15C), C192(H19A,H19B,H19C), C156(H15D,H15E,H15F), C106(H10A,
 H10B,H10C), C157(H15G,H15H,H15I), C57(H57A,H57B,H57C), C190(H19H,H19I,H19J),
 C96(H96A,H96B,H96C), C58(H58A,H58B,H58C), C191(H19K,H19L,H19M), C118(H11A,H11B,
 H11C), C93(H93A,H93B,H93C), C60(H60A,H60B,H60C), C158(H15L,H15M,H15N),
 C92(H92A,H92B,H92C), C59(H59A,H59B,H59C), C20(H20A,H20B,H20C), C194(H19N,H19O,
 H19P), C193(H19Q,H19R,H19S), C154(H15O,H15P,H15Q), C94(H94A,H94B,H94C),
 C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C56(H56A,H56B,H56C), C8(H8A,H8B,H8C),
  C124(H12A,H12B,H12C), C95(H95A,H95B,H95C), C112(H11D,H11E,H11F)
;
_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 12.045
_oxdiff_exptl_absorpt_empirical_full_min 0.418
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.53160(2) 1.69145(2) 0.25519(2) 0.01482(8) Uani 1 1 d . . . . .
Ru1 Ru 0.06975(2) 1.19063(2) 0.25414(2) 0.01532(8) Uani 1 1 d . . . . .
Fe2 Fe -0.17917(3) 1.20806(3) 0.34706(2) 0.01491(12) Uani 1 1 d . . . . .
Fe1 Fe 0.31641(3) 1.18778(3) 0.16549(2) 0.01535(12) Uani 1 1 d . . . . .
Fe3 Fe 0.25077(3) 1.68908(3) 0.16589(2) 0.01509(12) Uani 1 1 d . . . . .
Fe4 Fe 0.81950(3) 1.70431(3) 0.34593(2) 0.01520(12) Uani 1 1 d . . . . .
P8 P 0.31982(6) 1.66787(5) 0.10689(3) 0.01682(19) Uani 1 1 d . . . . .
P4 P -0.10055(6) 1.27711(5) 0.40173(3) 0.0179(2) Uani 1 1 d . . . . .
P6 P 0.84275(6) 1.80087(5) 0.33328(3) 0.0184(2) Uani 1 1 d . . . . .
P3 P -0.21186(6) 1.29970(5) 0.32890(3) 0.0174(2) Uani 1 1 d . . . . .
P5 P 0.75942(6) 1.76661(5) 0.40067(3) 0.0190(2) Uani 1 1 d . . . . .
P1 P 0.22375(6) 1.16600(5) 0.10650(3) 0.0169(2) Uani 1 1 d . . . . .
P2 P 0.31506(6) 1.07313(5) 0.14565(3) 0.0184(2) Uani 1 1 d . . . . .
P13 P 0.31305(7) 1.52767(6) 0.37519(4) 0.0290(2) Uani 1 1 d . . . . .
P11 P 0.33931(8) 2.03505(6) 0.38159(4) 0.0331(3) Uani 1 1 d . . . . .
P9 P 0.70641(7) 1.98776(6) 0.15717(4) 0.0288(2) Uani 1 1 d . . . . .
P12 P 0.85348(8) 1.48704(6) 0.15541(4) 0.0310(3) Uani 1 1 d . . . . .
P7 P 0.24255(6) 1.57434(5) 0.14531(3) 0.0182(2) Uani 1 1 d . . . . .
P14 P 0.42022(12) 1.37987(8) 0.03753(5) 0.0510(4) Uani 1 1 d . . . . .
P10 P 0.09092(12) 1.87899(8) 0.03805(5) 0.0543(4) Uani 1 1 d . . . . .
N1 N 0.2221(2) 1.18325(16) 0.19662(10) 0.0167(6) Uani 1 1 d . . . . .
N2 N -0.0839(2) 1.20221(16) 0.31407(10) 0.0168(7) Uani 1 1 d . . . . .
N5 N -0.0059(2) 1.15186(17) 0.19559(10) 0.0194(7) Uani 1 1 d . . . . .
F25 F 0.2849(2) 1.46130(14) 0.33680(9) 0.0473(8) Uani 1 1 d . . . . .
N4 N 0.0613(2) 1.29671(16) 0.27170(10) 0.0181(7) Uani 1 1 d . . . . .
N9 N 0.5353(2) 1.58827(16) 0.24694(10) 0.0180(7) Uani 1 1 d . . . . .
N6 N 0.0613(2) 1.08759(16) 0.24627(10) 0.0186(7) Uani 1 1 d . . . . .
C99 C 0.6456(3) 1.69717(19) 0.29243(12) 0.0173(8) Uani 1 1 d . . . . .
F17 F 0.3411(2) 1.96446(14) 0.34548(9) 0.0442(7) Uani 1 1 d . . . . .
F21 F 0.76469(17) 1.48462(15) 0.17546(8) 0.0361(6) Uani 1 1 d . . . . .
N10 N 0.5836(2) 1.65313(17) 0.19657(10) 0.0186(7) Uani 1 1 d . . . . .
N7 N 0.7095(2) 1.70036(16) 0.31395(10) 0.0177(7) Uani 1 1 d . . . . .
C1 C 0.1659(2) 1.18554(18) 0.21794(12) 0.0174(8) Uani 1 1 d . . . . .
F24 F 0.8585(2) 1.56721(15) 0.17496(9) 0.0505(8) Uani 1 1 d . . . . .
F22 F 0.8014(2) 1.49356(17) 0.11390(9) 0.0485(8) Uani 1 1 d . . . . .
F27 F 0.39417(19) 1.53917(16) 0.35179(9) 0.0460(7) Uani 1 1 d . . . . .
F26 F 0.2556(2) 1.57129(15) 0.35242(11) 0.0504(8) Uani 1 1 d . . . . .
F29 F 0.23066(19) 1.51554(16) 0.39783(10) 0.0456(7) Uani 1 1 d . . . . .
N3 N 0.1647(2) 1.22333(16) 0.30414(10) 0.0184(7) Uani 1 1 d . . . . .
F30 F 0.3408(2) 1.5943(2) 0.41280(10) 0.0643(11) Uani 1 1 d . . . . .
F15 F 0.3368(2) 2.10571(16) 0.41735(11) 0.0559(9) Uani 1 1 d . . . . .
C104 C 0.5612(2) 1.5484(2) 0.21027(12) 0.0206(8) Uani 1 1 d . . . . .
C105 C 0.5685(3) 1.4791(2) 0.20207(13) 0.0236(9) Uani 1 1 d . . . . .
H105 H 0.5852 1.4530 0.1764 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1087(2) 1.3313(2) 0.30810(12) 0.0187(8) Uani 1 1 d . . . . .
C2 C -0.0291(2) 1.19735(19) 0.29159(12) 0.0174(8) Uani 1 1 d . . . . .
C25 C 0.0754(3) 0.9903(2) 0.26986(14) 0.0268(9) Uani 1 1 d . . . . .
H25 H 0.0927 0.9724 0.2914 0.032 Uiso 1 1 calc R . . . .
C9 C 0.0406(3) 1.4358(2) 0.31047(14) 0.0232(9) Uani 1 1 d . . . . .
F14 F 0.4309(2) 2.02036(18) 0.40256(11) 0.0545(8) Uani 1 1 d . . . . .
F23 F 0.9424(2) 1.4884(2) 0.13558(11) 0.0608(9) Uani 1 1 d . . . . .
C23 C 0.0205(2) 1.0474(2) 0.20971(13) 0.0215(8) Uani 1 1 d . . . . .
C101 C 0.5510(3) 1.4484(2) 0.23171(14) 0.0237(9) Uani 1 1 d . . . . .
C10 C 0.0982(3) 1.3993(2) 0.32782(13) 0.0214(8) Uani 1 1 d . . . . .
H10 H 0.1305 1.4208 0.3532 0.026 Uiso 1 1 calc R . . . .
C63 C -0.2241(3) 1.2910(3) 0.18963(14) 0.0324(10) Uani 1 1 d . . . . .
H63 H -0.2263 1.2893 0.1616 0.039 Uiso 1 1 calc R . . . .
C103 C 0.5242(3) 1.5592(2) 0.27667(13) 0.0224(8) Uani 1 1 d . . . . .
H103 H 0.5119 1.5866 0.3029 0.027 Uiso 1 1 calc R . . . .
C22 C 0.0101(3) 0.9780(2) 0.20150(14) 0.0259(9) Uani 1 1 d . . . . .
H22 H -0.0169 0.9516 0.1758 0.031 Uiso 1 1 calc R . . . .
C61 C 0.1558(3) 1.0930(2) 0.10662(13) 0.0211(8) Uani 1 1 d . . . . .
H61A H 0.1046 1.1096 0.1205 0.025 Uiso 1 1 calc R . . . .
H61B H 0.1370 1.0670 0.0779 0.025 Uiso 1 1 calc R . . . .
F18 F 0.3892(3) 2.07069(17) 0.35406(12) 0.0614(9) Uani 1 1 d . . . . .
C110 C 0.5997(3) 1.6877(2) 0.17019(13) 0.0243(9) Uani 1 1 d . . . . .
H110 H 0.5999 1.7347 0.1801 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0396(3) 0.9479(2) 0.23112(15) 0.0264(9) Uani 1 1 d . . . . .
F16 F 0.2495(2) 2.04976(17) 0.36019(12) 0.0601(9) Uani 1 1 d . . . . .
C68 C -0.2204(3) 1.2319(2) 0.20004(14) 0.0281(9) Uani 1 1 d . . . . .
H68 H -0.2212 1.1905 0.1790 0.034 Uiso 1 1 calc R . . . .
C66 C -0.2173(3) 1.2961(2) 0.27367(13) 0.0218(8) Uani 1 1 d . . . . .
F13 F 0.2919(2) 1.99885(19) 0.40928(11) 0.0588(9) Uani 1 1 d . . . . .
C102 C 0.5302(3) 1.4907(2) 0.27037(14) 0.0238(9) Uani 1 1 d . . . . .
H102 H 0.5204 1.4727 0.2918 0.029 Uiso 1 1 calc R . . . .
C108 C 0.5989(3) 1.5505(2) 0.13974(14) 0.0276(9) Uani 1 1 d . . . . .
H108 H 0.5980 1.5035 0.1303 0.033 Uiso 1 1 calc R . . . .
F19 F 0.8475(2) 1.40624(16) 0.13627(11) 0.0553(9) Uani 1 1 d . . . . .
C18 C -0.0124(2) 1.0831(2) 0.18023(13) 0.0206(8) Uani 1 1 d . . . . .
C24 C 0.0849(3) 1.0585(2) 0.27607(14) 0.0242(9) Uani 1 1 d . . . . .
H24 H 0.1089 1.0860 0.3021 0.029 Uiso 1 1 calc R . . . .
F20 F 0.90530(19) 1.48027(18) 0.19715(10) 0.0482(8) Uani 1 1 d . . . . .
C62 C 0.2015(3) 1.0463(2) 0.12847(13) 0.0214(8) Uani 1 1 d . . . . .
H62A H 0.1987 1.0005 0.1093 0.026 Uiso 1 1 calc R . . . .
H62B H 0.1719 1.0462 0.1526 0.026 Uiso 1 1 calc R . . . .
C65 C -0.2224(3) 1.3552(2) 0.26218(14) 0.0256(9) Uani 1 1 d . . . . .
H65 H -0.2243 1.3967 0.2828 0.031 Uiso 1 1 calc R . . . .
C19 C -0.0447(3) 1.0492(2) 0.13911(13) 0.0254(9) Uani 1 1 d . . . . .
H19 H -0.0487 1.0022 0.1300 0.031 Uiso 1 1 calc R . . . .
F28 F 0.3670(2) 1.4830(2) 0.39801(12) 0.0735(12) Uani 1 1 d . . . . .
C67 C -0.2152(3) 1.2340(2) 0.24207(13) 0.0237(9) Uani 1 1 d . . . . .
H67 H -0.2105 1.1942 0.2491 0.028 Uiso 1 1 calc R . . . .
C17 C -0.0311(3) 1.1855(2) 0.16897(13) 0.0236(9) Uani 1 1 d . . . . .
H17 H -0.0265 1.2325 0.1788 0.028 Uiso 1 1 calc R . . . .
N8 N 0.3571(2) 1.68402(16) 0.19720(10) 0.0173(7) Uani 1 1 d . . . . .
N12 N 0.4565(2) 1.72448(16) 0.30535(10) 0.0179(7) Uani 1 1 d . . . . .
N11 N 0.5475(2) 1.79772(16) 0.27257(10) 0.0179(7) Uani 1 1 d . . . . .
C7 C 0.2388(3) 1.3197(2) 0.35522(13) 0.0223(8) Uani 1 1 d . . . . .
H7 H 0.2410 1.3661 0.3688 0.027 Uiso 1 1 calc R . . . .
C100 C 0.4211(3) 1.68685(19) 0.21863(12) 0.0178(8) Uani 1 1 d . . . . .
C155 C 0.7782(3) 1.5620(2) 0.26988(13) 0.0233(9) Uani 1 1 d . . . . .
H15A H 0.7194 1.5605 0.2762 0.035 Uiso 1 1 calc GR . . . .
H15B H 0.7986 1.5168 0.2605 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.7814 1.5827 0.2482 0.035 Uiso 1 1 calc GR . . . .
C149 C 0.8180(3) 1.60607(19) 0.35048(12) 0.0205(8) Uani 1 1 d . . . . .
C50 C 0.3183(3) 1.0169(2) 0.25247(14) 0.0263(9) Uani 1 1 d . . . . .
H50 H 0.2814 1.0182 0.2729 0.032 Uiso 1 1 calc R . . . .
C152 C 0.9444(3) 1.6672(2) 0.35305(12) 0.0206(8) Uani 1 1 d . . . . .
C116 C 0.5128(2) 1.83247(19) 0.30865(12) 0.0178(8) Uani 1 1 d . . . . .
C117 C 0.5299(3) 1.9010(2) 0.32781(13) 0.0211(8) Uani 1 1 d . . . . .
H117 H 0.5061 1.9228 0.3526 0.025 Uiso 1 1 calc R . . . .
C113 C 0.5818(3) 1.9377(2) 0.31063(14) 0.0235(9) Uani 1 1 d . . . . .
C146 C 0.8237(2) 1.8016(2) 0.27872(13) 0.0206(8) Uani 1 1 d . . . . .
C3 C 0.3022(3) 1.2796(2) 0.36626(13) 0.0246(9) Uani 1 1 d . . . . .
C192 C 0.2955(3) 1.8254(2) 0.24440(14) 0.0268(9) Uani 1 1 d . . . . .
H19A H 0.3190 1.8013 0.2628 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.2687 1.8653 0.2604 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.3411 1.8380 0.2306 0.040 Uiso 1 1 calc GR . . . .
C48 C 0.3459(3) 1.0382(2) 0.18816(12) 0.0204(8) Uani 1 1 d . . . . .
C4 C 0.2958(3) 1.2111(2) 0.34418(13) 0.0248(9) Uani 1 1 d . . . . .
H4 H 0.3378 1.1824 0.3497 0.030 Uiso 1 1 calc R . . . .
C164 C 0.2269(3) 1.5384(2) 0.18732(12) 0.0202(8) Uani 1 1 d . . . . .
C195 C 0.3495(3) 1.5474(2) 0.12835(13) 0.0215(8) Uani 1 1 d . . . . .
H19D H 0.3885 1.5472 0.1525 0.026 Uiso 1 1 calc R . . . .
H19E H 0.3444 1.5017 0.1091 0.026 Uiso 1 1 calc R . . . .
C196 C 0.3871(3) 1.5950(2) 0.10679(13) 0.0213(8) Uani 1 1 d . . . . .
H19F H 0.3944 1.5693 0.0780 0.026 Uiso 1 1 calc R . . . .
H19G H 0.4438 1.6117 0.1208 0.026 Uiso 1 1 calc R . . . .
C145 C 0.8249(3) 1.8623(2) 0.26894(13) 0.0238(9) Uani 1 1 d . . . . .
H145 H 0.8345 1.9031 0.2903 0.029 Uiso 1 1 calc R . . . .
C51 C 0.3662(3) 1.2860(2) 0.17087(13) 0.0216(8) Uani 1 1 d . . . . .
C121 C 0.4554(2) 1.79203(18) 0.32521(12) 0.0162(7) Uani 1 1 d . . . . .
C150 C 0.8333(3) 1.60239(19) 0.30845(12) 0.0186(8) Uani 1 1 d . . . . .
C156 C 0.9575(3) 1.6406(2) 0.27330(13) 0.0227(8) Uani 1 1 d . . . . .
H15D H 0.9206 1.6219 0.2478 0.034 Uiso 1 1 calc GR . . . .
H15E H 1.0080 1.6140 0.2727 0.034 Uiso 1 1 calc GR . . . .
H15F H 0.9746 1.6863 0.2759 0.034 Uiso 1 1 calc GR . . . .
C119 C 0.3462(3) 1.7795(2) 0.36846(13) 0.0253(9) Uani 1 1 d . . . . .
C185 C 0.1178(2) 1.7036(2) 0.18196(13) 0.0223(8) Uani 1 1 d . . . . .
C55 C 0.4279(3) 1.2371(2) 0.15229(13) 0.0219(8) Uani 1 1 d . . . . .
C123 C 0.3442(3) 1.7103(2) 0.34678(13) 0.0235(9) Uani 1 1 d . . . . .
H123 H 0.3061 1.6811 0.3532 0.028 Uiso 1 1 calc R . . . .
C120 C 0.4031(3) 1.8198(2) 0.35645(13) 0.0227(8) Uani 1 1 d . . . . .
H120 H 0.4059 1.8663 0.3697 0.027 Uiso 1 1 calc R . . . .
C13 C -0.0070(3) 1.4005(2) 0.27295(13) 0.0218(8) Uani 1 1 d . . . . .
H13 H -0.0462 1.4229 0.2598 0.026 Uiso 1 1 calc R . . . .
C106 C 0.5561(3) 1.3729(2) 0.22314(16) 0.0324(10) Uani 1 1 d . . . . .
H10A H 0.5714 1.3524 0.1952 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.5009 1.3546 0.2260 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.5990 1.3637 0.2428 0.049 Uiso 1 1 calc GR . . . .
C187 C 0.2299(2) 1.7812(2) 0.21252(12) 0.0199(8) Uani 1 1 d . . . . .
C189 C 0.1351(3) 1.7385(2) 0.15309(13) 0.0217(8) Uani 1 1 d . . . . .
C114 C 0.6154(3) 1.9023(2) 0.27397(14) 0.0237(9) Uani 1 1 d . . . . .
H114 H 0.6493 1.9249 0.2608 0.028 Uiso 1 1 calc R . . . .
C151 C 0.9099(2) 1.64007(19) 0.30994(12) 0.0185(8) Uani 1 1 d . . . . .
C109 C 0.5829(2) 1.5843(2) 0.18103(13) 0.0208(8) Uani 1 1 d . . . . .
C5 C 0.2279(3) 1.1853(2) 0.31423(13) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.2254 1.1391 0.3001 0.027 Uiso 1 1 calc R . . . .
C153 C 0.8887(3) 1.6443(2) 0.37786(12) 0.0210(8) Uani 1 1 d . . . . .
C162 C 0.2787(3) 1.5150(2) 0.25080(13) 0.0278(9) Uani 1 1 d . . . . .
H162 H 0.3236 1.5152 0.2710 0.033 Uiso 1 1 calc R . . . .
C165 C 0.1456(3) 1.5123(2) 0.18978(13) 0.0257(9) Uani 1 1 d . . . . .
H165 H 0.1010 1.5105 0.1690 0.031 Uiso 1 1 calc R . . . .
C12 C 0.0041(3) 1.3322(2) 0.25531(13) 0.0207(8) Uani 1 1 d . . . . .
H12 H -0.0298 1.3095 0.2307 0.025 Uiso 1 1 calc R . . . .
C122 C 0.3981(3) 1.6855(2) 0.31606(13) 0.0205(8) Uani 1 1 d . . . . .
H122 H 0.3946 1.6394 0.3017 0.025 Uiso 1 1 calc R . . . .
C111 C 0.6160(3) 1.6568(2) 0.12882(14) 0.0278(9) Uani 1 1 d . . . . .
H111 H 0.6270 1.6832 0.1119 0.033 Uiso 1 1 calc R . . . .
C52 C 0.3563(3) 1.2805(2) 0.21158(13) 0.0221(8) Uani 1 1 d . . . . .
C144 C 0.8118(3) 1.8623(2) 0.22763(14) 0.0292(10) Uani 1 1 d . . . . .
H144 H 0.8105 1.9030 0.2215 0.035 Uiso 1 1 calc R . . . .
C163 C 0.2936(3) 1.5397(2) 0.21810(13) 0.0229(8) Uani 1 1 d . . . . .
H163 H 0.3482 1.5571 0.2167 0.028 Uiso 1 1 calc R . . . .
C143 C 0.8006(3) 1.8018(3) 0.19553(14) 0.0310(10) Uani 1 1 d . . . . .
H143 H 0.7930 1.8017 0.1678 0.037 Uiso 1 1 calc R . . . .
C6 C 0.1725(3) 1.29108(19) 0.32413(12) 0.0186(8) Uani 1 1 d . . . . .
C140 C 0.9480(3) 1.8475(2) 0.34796(15) 0.0296(10) Uani 1 1 d . . . . .
C115 C 0.5991(3) 1.8335(2) 0.25667(13) 0.0224(8) Uani 1 1 d . . . . .
H115 H 0.6252 1.8108 0.2327 0.027 Uiso 1 1 calc R . . . .
C157 C 1.0328(3) 1.6997(2) 0.36706(14) 0.0253(9) Uani 1 1 d . . . . .
H15G H 1.0540 1.7133 0.3448 0.038 Uiso 1 1 calc GR . . . .
H15H H 1.0712 1.6680 0.3742 0.038 Uiso 1 1 calc GR . . . .
H15I H 1.0300 1.7387 0.3912 0.038 Uiso 1 1 calc GR . . . .
C64 C -0.2247(3) 1.3529(2) 0.22050(14) 0.0297(10) Uani 1 1 d . . . . .
H64 H -0.2266 1.3927 0.2133 0.036 Uiso 1 1 calc R . . . .
C49 C 0.2909(3) 1.0404(2) 0.21921(13) 0.0214(8) Uani 1 1 d . . . . .
H49 H 0.2361 1.0575 0.2175 0.026 Uiso 1 1 calc R . . . .
C147 C 0.8111(2) 1.7410(2) 0.24616(13) 0.0216(8) Uani 1 1 d . . . . .
H147 H 0.8097 1.7003 0.2522 0.026 Uiso 1 1 calc R . . . .
C148 C 0.8007(3) 1.7410(2) 0.20476(14) 0.0282(9) Uani 1 1 d . . . . .
H148 H 0.7937 1.7002 0.1832 0.034 Uiso 1 1 calc R . . . .
F3 F 0.80349(16) 1.98769(14) 0.17807(8) 0.0356(6) Uani 1 1 d . . . . .
F6 F 0.7056(2) 2.06763(15) 0.17761(10) 0.0500(8) Uani 1 1 d . . . . .
F2 F 0.7426(2) 1.99710(18) 0.11666(9) 0.0520(8) Uani 1 1 d . . . . .
C134 C 0.8228(3) 1.8151(2) 0.44888(12) 0.0234(9) Uani 1 1 d . . . . .
F5 F 0.60981(19) 1.98657(18) 0.13644(10) 0.0527(8) Uani 1 1 d . . . . .
F4 F 0.67049(19) 1.97807(18) 0.19834(10) 0.0495(8) Uani 1 1 d . . . . .
F1 F 0.7091(2) 1.90774(16) 0.13727(12) 0.0593(9) Uani 1 1 d . . . . .
C30 C 0.1427(2) 1.2284(2) 0.10504(13) 0.0197(8) Uani 1 1 d . . . . .
C127 C 0.5965(3) 1.7043(2) 0.39602(14) 0.0284(9) Uani 1 1 d . . . . .
H127 H 0.5842 1.7160 0.3716 0.034 Uiso 1 1 calc R . . . .
F34 F 0.3742(3) 1.34048(18) -0.00725(11) 0.0696(11) Uani 1 1 d . . . . .
C72 C -0.3068(3) 1.3505(2) 0.34461(14) 0.0246(9) Uani 1 1 d . . . . .
C186 C 0.1779(2) 1.7286(2) 0.21829(12) 0.0211(8) Uani 1 1 d . . . . .
C182 C 0.4009(2) 1.7302(2) 0.10503(13) 0.0197(8) Uani 1 1 d . . . . .
C188 C 0.2042(3) 1.7874(2) 0.17205(13) 0.0210(8) Uani 1 1 d . . . . .
F7 F 0.1185(3) 1.84029(18) -0.00701(12) 0.0704(11) Uani 1 1 d . . . . .
C57 C 0.3043(3) 1.3250(2) 0.24357(14) 0.0291(10) Uani 1 1 d . . . . .
H57A H 0.2534 1.3376 0.2298 0.044 Uiso 1 1 calc GR . . . .
H57B H 0.3382 1.3648 0.2594 0.044 Uiso 1 1 calc GR . . . .
H57C H 0.2878 1.3010 0.2621 0.044 Uiso 1 1 calc GR . . . .
C176 C 0.2602(3) 1.6466(2) 0.05523(12) 0.0236(9) Uani 1 1 d . . . . .
C177 C 0.2264(3) 1.6980(3) 0.04135(14) 0.0318(10) Uani 1 1 d . . . . .
H177 H 0.2343 1.7427 0.0583 0.038 Uiso 1 1 calc R . . . .
C45 C 0.3998(3) 0.9917(2) 0.25545(14) 0.0275(9) Uani 1 1 d . . . . .
H45 H 0.4178 0.9764 0.2780 0.033 Uiso 1 1 calc R . . . .
C180 C 0.5049(3) 1.7656(2) 0.06643(16) 0.0339(10) Uani 1 1 d . . . . .
H180 H 0.5292 1.7605 0.0414 0.041 Uiso 1 1 calc R . . . .
C36 C 0.2621(3) 1.1448(2) 0.05478(12) 0.0224(8) Uani 1 1 d . . . . .
C85 C 0.0472(3) 1.1989(2) 0.39269(13) 0.0245(9) Uani 1 1 d . . . . .
H85 H 0.0127 1.1667 0.3720 0.029 Uiso 1 1 calc R . . . .
C89 C -0.1793(3) 1.1094(2) 0.35304(13) 0.0231(9) Uani 1 1 d . . . . .
C179 C 0.5357(3) 1.8164(2) 0.10251(16) 0.0335(10) Uani 1 1 d . . . . .
H179 H 0.5808 1.8455 0.1017 0.040 Uiso 1 1 calc R . . . .
C78 C -0.1401(3) 1.2957(2) 0.45334(12) 0.0224(8) Uani 1 1 d . . . . .
C91 C -0.3002(3) 1.1737(2) 0.35786(13) 0.0235(9) Uani 1 1 d . . . . .
C97 C -0.1203(3) 1.3608(2) 0.35101(12) 0.0201(8) Uani 1 1 d . . . . .
H97A H -0.0726 1.3480 0.3339 0.024 Uiso 1 1 calc R . . . .
H97B H -0.1375 1.4054 0.3506 0.024 Uiso 1 1 calc R . . . .
F11 F 0.1369(4) 1.94609(19) 0.03593(13) 0.0854(14) Uani 1 1 d . . . . .
C184 C 0.5000(3) 1.8242(2) 0.13943(15) 0.0305(10) Uani 1 1 d . . . . .
H184 H 0.5208 1.8587 0.1634 0.037 Uiso 1 1 calc R . . . .
F9 F 0.0479(3) 1.8088(2) 0.03954(13) 0.0840(13) Uani 1 1 d . . . . .
C54 C 0.4559(2) 1.2030(2) 0.18156(13) 0.0222(8) Uani 1 1 d . . . . .
C175 C 0.2488(3) 1.5796(2) 0.02940(13) 0.0281(9) Uani 1 1 d . . . . .
H175 H 0.2715 1.5446 0.0385 0.034 Uiso 1 1 calc R . . . .
C190 C 0.0413(3) 1.6575(2) 0.17881(14) 0.0282(9) Uani 1 1 d . . . . .
H19H H 0.0251 1.6328 0.1499 0.042 Uiso 1 1 calc GR . . . .
H19I H -0.0062 1.6838 0.1904 0.042 Uiso 1 1 calc GR . . . .
H19J H 0.0560 1.6263 0.1941 0.042 Uiso 1 1 calc GR . . . .
C96 C -0.3793(3) 1.2101(2) 0.37504(17) 0.0355(11) Uani 1 1 d . . . . .
H96A H -0.3640 1.2395 0.4030 0.053 Uiso 1 1 calc GR . . . .
H96B H -0.4230 1.1775 0.3755 0.053 Uiso 1 1 calc GR . . . .
H96C H -0.4011 1.2362 0.3575 0.053 Uiso 1 1 calc GR . . . .
C16 C -0.0636(3) 1.1553(2) 0.12773(13) 0.0268(9) Uani 1 1 d . . . . .
H16 H -0.0805 1.1818 0.1108 0.032 Uiso 1 1 calc R . . . .
C58 C 0.4188(3) 1.2053(2) 0.25585(13) 0.0286(9) Uani 1 1 d . . . . .
H58A H 0.3642 1.2081 0.2674 0.043 Uiso 1 1 calc GR . . . .
H58B H 0.4611 1.2340 0.2762 0.043 Uiso 1 1 calc GR . . . .
H58C H 0.4370 1.1594 0.2485 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.0596(3) 1.3231(2) 0.13974(15) 0.0315(10) Uani 1 1 d . . . . .
H28 H 0.0490 1.3571 0.1640 0.038 Uiso 1 1 calc R . . . .
C191 C 0.1837(3) 1.7050(3) 0.25631(13) 0.0321(10) Uani 1 1 d . . . . .
H19K H 0.1595 1.6597 0.2488 0.048 Uiso 1 1 calc GR . . . .
H19L H 0.1521 1.7345 0.2774 0.048 Uiso 1 1 calc GR . . . .
H19M H 0.2432 1.7056 0.2670 0.048 Uiso 1 1 calc GR . . . .
C161 C 0.1974(3) 1.4902(2) 0.25363(14) 0.0292(10) Uani 1 1 d . . . . .
H161 H 0.1874 1.4743 0.2759 0.035 Uiso 1 1 calc R . . . .
C118 C 0.6014(3) 2.0116(2) 0.33153(16) 0.0330(10) Uani 1 1 d . . . . .
H11A H 0.5528 2.0319 0.3457 0.050 Uiso 1 1 calc GR U . . .
H11B H 0.6125 2.0328 0.3108 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.6513 2.0175 0.3514 0.050 Uiso 1 1 calc GR . . . .
C84 C 0.0126(3) 1.2603(2) 0.41317(13) 0.0243(9) Uani 1 1 d . . . . .
C128 C 0.6753(3) 1.7251(2) 0.42013(13) 0.0231(8) Uani 1 1 d . . . . .
C93 C -0.1775(3) 1.0642(2) 0.27260(14) 0.0279(9) Uani 1 1 d . . . . .
H93A H -0.1875 1.0857 0.2512 0.042 Uiso 1 1 calc GR . . . .
H93B H -0.2056 1.0201 0.2632 0.042 Uiso 1 1 calc GR . . . .
H93C H -0.1165 1.0598 0.2782 0.042 Uiso 1 1 calc GR . . . .
C53 C 0.4095(3) 1.2277(2) 0.21750(13) 0.0209(8) Uani 1 1 d . . . . .
C135 C 0.9130(3) 1.8164(2) 0.45128(14) 0.0279(9) Uani 1 1 d . . . . .
H135 H 0.9401 1.7913 0.4283 0.033 Uiso 1 1 calc R . . . .
F33 F 0.3745(3) 1.44669(18) 0.03505(12) 0.0750(12) Uani 1 1 d . . . . .
C90 C -0.2349(3) 1.1500(2) 0.38129(13) 0.0249(9) Uani 1 1 d . . . . .
C88 C -0.2131(3) 1.1059(2) 0.31167(13) 0.0203(8) Uani 1 1 d . . . . .
C160 C 0.7660(3) 1.8640(2) 0.36130(14) 0.0312(10) Uani 1 1 d . . . . .
H16A H 0.7987 1.9018 0.3815 0.037 Uiso 1 1 calc R . . . .
H16B H 0.7326 1.8812 0.3412 0.037 Uiso 1 1 calc R . . . .
C181 C 0.4383(3) 1.7227(2) 0.06782(14) 0.0261(9) Uani 1 1 d . . . . .
H181 H 0.4179 1.6884 0.0437 0.031 Uiso 1 1 calc R . . . .
C98 C -0.0909(3) 1.3631(2) 0.39597(13) 0.0234(9) Uani 1 1 d . . . . .
H98A H -0.1262 1.3938 0.4151 0.028 Uiso 1 1 calc R . . . .
H98B H -0.0313 1.3798 0.4030 0.028 Uiso 1 1 calc R . . . .
C31 C 0.0910(3) 1.2215(2) 0.06758(14) 0.0286(9) Uani 1 1 d . . . . .
H31 H 0.1012 1.1875 0.0433 0.034 Uiso 1 1 calc R . . . .
C83 C 0.0662(3) 1.3084(2) 0.44398(14) 0.0302(10) Uani 1 1 d . . . . .
H83 H 0.0446 1.3500 0.4581 0.036 Uiso 1 1 calc R . . . .
C107 C 0.6160(3) 1.5866(2) 0.11271(14) 0.0291(10) Uani 1 1 d . . . . .
C87 C -0.2879(3) 1.14513(19) 0.31420(13) 0.0203(8) Uani 1 1 d . . . . .
C37 C 0.2645(3) 1.0779(2) 0.02906(13) 0.0283(9) Uani 1 1 d . . . . .
H37 H 0.2466 1.0428 0.0385 0.034 Uiso 1 1 calc R . . . .
C183 C 0.4333(3) 1.7812(2) 0.14135(13) 0.0230(8) Uani 1 1 d . . . . .
H183 H 0.4102 1.7861 0.1666 0.028 Uiso 1 1 calc R . . . .
C159 C 0.7041(3) 1.8332(2) 0.38419(13) 0.0244(9) Uani 1 1 d . . . . .
H15J H 0.6525 1.8143 0.3657 0.029 Uiso 1 1 calc R . . . .
H15K H 0.6870 1.8680 0.4085 0.029 Uiso 1 1 calc R . . . .
C41 C 0.4327(3) 1.0492(3) 0.08451(14) 0.0326(10) Uani 1 1 d . . . . .
H41 H 0.4431 1.0958 0.0931 0.039 Uiso 1 1 calc R . . . .
F35 F 0.4623(3) 1.3107(2) 0.03941(13) 0.0845(13) Uani 1 1 d . . . . .
C29 C 0.1265(3) 1.2793(2) 0.14111(13) 0.0234(9) Uani 1 1 d . . . . .
H29 H 0.1603 1.2841 0.1662 0.028 Uiso 1 1 calc R . . . .
C60 C 0.4694(3) 1.2351(2) 0.11358(14) 0.0298(10) Uani 1 1 d . . . . .
H60A H 0.5161 1.2045 0.1103 0.045 Uiso 1 1 calc GR . . . .
H60B H 0.4913 1.2796 0.1160 0.045 Uiso 1 1 calc GR . . . .
H60C H 0.4274 1.2201 0.0896 0.045 Uiso 1 1 calc GR . . . .
C158 C 0.9073(3) 1.6482(2) 0.42301(14) 0.0290(9) Uani 1 1 d . . . . .
H15L H 0.9498 1.6837 0.4365 0.044 Uiso 1 1 calc GR . . . .
H15M H 0.9289 1.6059 0.4248 0.044 Uiso 1 1 calc GR . . . .
H15N H 0.8551 1.6575 0.4367 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.2902(3) 1.1961(3) 0.04019(14) 0.0324(10) Uani 1 1 d . . . . .
H35 H 0.2894 1.2409 0.0569 0.039 Uiso 1 1 calc R . . . .
C46 C 0.4546(3) 0.9892(2) 0.22486(14) 0.0278(9) Uani 1 1 d . . . . .
H46 H 0.5097 0.9726 0.2270 0.033 Uiso 1 1 calc R . . . .
C136 C 0.9627(3) 1.8541(2) 0.48707(15) 0.0352(11) Uani 1 1 d . . . . .
H136 H 1.0227 1.8539 0.4881 0.042 Uiso 1 1 calc R . . . .
C92 C -0.3527(3) 1.1445(2) 0.27802(15) 0.0305(10) Uani 1 1 d . . . . .
H92A H -0.3548 1.1890 0.2751 0.046 Uiso 1 1 calc GR . . . .
H92B H -0.4088 1.1311 0.2832 0.046 Uiso 1 1 calc GR . . . .
H92C H -0.3359 1.1131 0.2527 0.046 Uiso 1 1 calc GR . . . .
C86 C 0.1319(3) 1.1846(3) 0.40241(14) 0.0321(10) Uani 1 1 d . . . . .
H86 H 0.1537 1.1430 0.3886 0.039 Uiso 1 1 calc R . . . .
C15 C -0.0710(3) 1.0845(2) 0.11161(13) 0.0282(9) Uani 1 1 d . . . . .
C34 C 0.3195(3) 1.1810(3) 0.00080(16) 0.0455(13) Uani 1 1 d . . . . .
H34 H 0.3387 1.2156 -0.0087 0.055 Uiso 1 1 calc R . . . .
C42 C 0.3734(3) 1.0219(2) 0.10325(13) 0.0259(9) Uani 1 1 d . . . . .
C32 C 0.0247(3) 1.2653(3) 0.06673(16) 0.0357(11) Uani 1 1 d . . . . .
H32 H -0.0096 1.2605 0.0418 0.043 Uiso 1 1 calc R . . . .
C77 C -0.2180(3) 1.3282(2) 0.46014(15) 0.0315(10) Uani 1 1 d . . . . .
H77 H -0.2462 1.3435 0.4394 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4277(3) 1.0115(2) 0.19084(13) 0.0248(9) Uani 1 1 d . . . . .
H47 H 0.4642 1.0086 0.1700 0.030 Uiso 1 1 calc R . . . .
C82 C 0.1512(3) 1.2941(3) 0.45342(15) 0.0332(10) Uani 1 1 d . . . . .
H82 H 0.1864 1.3264 0.4738 0.040 Uiso 1 1 calc R . . . .
C43 C 0.3565(4) 0.9518(2) 0.08945(15) 0.0366(11) Uani 1 1 d . . . . .
H43 H 0.3169 0.9327 0.1021 0.044 Uiso 1 1 calc R . . . .
C126 C 0.5364(3) 1.6662(3) 0.40804(15) 0.0356(11) Uani 1 1 d . . . . .
H126 H 0.4838 1.6529 0.3918 0.043 Uiso 1 1 calc R . . . .
C178 C 0.1804(4) 1.6826(3) 0.00187(15) 0.0446(13) Uani 1 1 d . . . . .
H178 H 0.1567 1.7172 -0.0073 0.054 Uiso 1 1 calc R . . . .
C174 C 0.2033(3) 1.5655(3) -0.01003(15) 0.0383(12) Uani 1 1 d . . . . .
H174 H 0.1955 1.5210 -0.0273 0.046 Uiso 1 1 calc R . . . .
C59 C 0.5305(3) 1.1567(2) 0.17864(14) 0.0297(10) Uani 1 1 d . . . . .
H59A H 0.5221 1.1269 0.1949 0.045 Uiso 1 1 calc GR . . . .
H59B H 0.5832 1.1831 0.1893 0.045 Uiso 1 1 calc GR . . . .
H59C H 0.5338 1.1306 0.1499 0.045 Uiso 1 1 calc GR . . . .
C20 C -0.1014(3) 1.0482(3) 0.06672(15) 0.0398(12) Uani 1 1 d . . . . .
H20A H -0.0524 1.0345 0.0511 0.060 Uiso 1 1 calc GR . . . .
H20B H -0.1352 1.0779 0.0551 0.060 Uiso 1 1 calc GR . . . .
H20C H -0.1362 1.0090 0.0651 0.060 Uiso 1 1 calc GR . . . .
C194 C 0.0781(3) 1.7369(2) 0.11427(14) 0.0292(10) Uani 1 1 d . . . . .
H19N H 0.1064 1.7138 0.0899 0.044 Uiso 1 1 calc GR . . . .
H19O H 0.0671 1.7823 0.1143 0.044 Uiso 1 1 calc GR . . . .
H19P H 0.0243 1.7135 0.1138 0.044 Uiso 1 1 calc GR . . . .
C133 C 0.7839(3) 1.8552(2) 0.48373(14) 0.0295(10) Uani 1 1 d . . . . .
H133 H 0.7239 1.8567 0.4826 0.035 Uiso 1 1 calc R . . . .
C73 C -0.3025(3) 1.4069(2) 0.37953(15) 0.0332(10) Uani 1 1 d . . . . .
H73 H -0.2501 1.4206 0.3957 0.040 Uiso 1 1 calc R . . . .
F32 F 0.4643(3) 1.4191(2) 0.08312(13) 0.0920(15) Uani 1 1 d . . . . .
F8 F 0.1771(3) 1.8605(2) 0.05934(15) 0.0918(15) Uani 1 1 d . . . . .
Cl7 Cl 0.41947(14) 1.79060(12) 0.50415(7) 0.0885(6) Uani 1 1 d D . . . .
Cl8 Cl 0.51558(15) 1.87368(13) 0.46685(8) 0.0957(7) Uani 1 1 d D . . . .
Cl6 Cl 0.8124(3) 1.52435(12) 0.47953(7) 0.1253(11) Uani 1 1 d . . . . .
Cl5 Cl 0.9319(2) 1.48556(17) 0.53939(11) 0.1281(10) Uani 1 1 d . . . . .
C171 C 0.0997(3) 1.5512(3) 0.08422(13) 0.0308(10) Uani 1 1 d . . . . .
H171 H 0.0926 1.5977 0.0931 0.037 Uiso 1 1 calc R . . . .
C170 C 0.1675(3) 1.5234(2) 0.10266(13) 0.0266(9) Uani 1 1 d . . . . .
C193 C 0.2321(3) 1.8434(2) 0.15600(15) 0.0286(9) Uani 1 1 d . . . . .
H19Q H 0.2897 1.8592 0.1680 0.043 Uiso 1 1 calc GR . . . .
H19R H 0.1933 1.8800 0.1637 0.043 Uiso 1 1 calc GR . . . .
H19S H 0.2310 1.8268 0.1260 0.043 Uiso 1 1 calc GR . . . .
C154 C 0.7475(3) 1.5682(2) 0.36221(15) 0.0292(10) Uani 1 1 d . . . . .
H15O H 0.7395 1.5885 0.3913 0.044 Uiso 1 1 calc GR . . . .
H15P H 0.7630 1.5219 0.3575 0.044 Uiso 1 1 calc GR . . . .
H15Q H 0.6947 1.5697 0.3454 0.044 Uiso 1 1 calc GR . . . .
C94 C -0.1089(3) 1.0669(2) 0.36415(16) 0.0354(11) Uani 1 1 d . . . . .
H94A H -0.0632 1.0644 0.3464 0.053 Uiso 1 1 calc GR . . . .
H94B H -0.1319 1.0221 0.3602 0.053 Uiso 1 1 calc GR . . . .
H94C H -0.0865 1.0869 0.3929 0.053 Uiso 1 1 calc GR . . . .
C166 C 0.1309(3) 1.4891(2) 0.22299(14) 0.0279(9) Uani 1 1 d . . . . .
H166 H 0.0761 1.4726 0.2248 0.033 Uiso 1 1 calc R . . . .
C26 C 0.0315(3) 0.8723(2) 0.22230(17) 0.0346(11) Uani 1 1 d . . . . .
H26A H 0.0867 0.8554 0.2286 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.0121 0.8512 0.1932 0.052 Uiso 1 1 calc GR . . . .
H26C H -0.0096 0.8621 0.2394 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.0287(3) 1.5095(2) 0.33170(16) 0.0331(10) Uani 1 1 d . . . . .
H14A H 0.0422 1.5195 0.3614 0.050 Uiso 1 1 calc GR . . . .
H14B H -0.0302 1.5203 0.3260 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.0665 1.5360 0.3213 0.050 Uiso 1 1 calc GR . . . .
C56 C 0.3340(3) 1.3413(2) 0.15428(15) 0.0303(10) Uani 1 1 d . . . . .
H56A H 0.3143 1.3226 0.1251 0.045 Uiso 1 1 calc GR . . . .
H56B H 0.3799 1.3742 0.1577 0.045 Uiso 1 1 calc GR . . . .
H56C H 0.2870 1.3625 0.1694 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.3745(3) 1.3093(3) 0.39963(16) 0.0380(11) Uani 1 1 d . . . . .
H8A H 0.3680 1.3572 0.4110 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.4287 1.3009 0.3878 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.3730 1.2889 0.4216 0.057 Uiso 1 1 calc GR . . . .
C79 C -0.0998(3) 1.2725(3) 0.48501(14) 0.0326(10) Uani 1 1 d . . . . .
H79 H -0.0476 1.2510 0.4812 0.039 Uiso 1 1 calc R . . . .
C124 C 0.2880(3) 1.8085(2) 0.40234(15) 0.0354(11) Uani 1 1 d . . . . .
H12A H 0.2321 1.7860 0.3944 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.2824 1.8560 0.4063 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.3124 1.8021 0.4280 0.053 Uiso 1 1 calc GR . . . .
F36 F 0.4992(3) 1.3972(2) 0.01626(16) 0.0969(16) Uani 1 1 d . . . . .
F31 F 0.3414(4) 1.3619(2) 0.05861(15) 0.0917(15) Uani 1 1 d . . . . .
C141 C 1.0109(3) 1.8328(2) 0.31960(18) 0.0375(11) Uani 1 1 d . . . . .
H141 H 0.9977 1.8016 0.2932 0.045 Uiso 1 1 calc R . . . .
C169 C 0.1783(4) 1.4534(2) 0.08874(15) 0.0369(11) Uani 1 1 d . . . . .
H169 H 0.2228 1.4343 0.1012 0.044 Uiso 1 1 calc R . . . .
C129 C 0.6919(3) 1.7064(2) 0.45630(14) 0.0301(10) Uani 1 1 d . . . . .
H129 H 0.7440 1.7201 0.4729 0.036 Uiso 1 1 calc R . . . .
C71 C -0.3863(3) 1.3315(3) 0.32056(18) 0.0356(11) Uani 1 1 d . . . . .
H71 H -0.3906 1.2943 0.2965 0.043 Uiso 1 1 calc R . . . .
C81 C 0.1841(3) 1.2328(3) 0.43297(15) 0.0338(11) Uani 1 1 d . . . . .
H81 H 0.2411 1.2237 0.4396 0.041 Uiso 1 1 calc R . . . .
C95 C -0.2354(4) 1.1541(3) 0.42630(15) 0.0388(12) Uani 1 1 d . . . . .
H95A H -0.1770 1.1545 0.4385 0.058 Uiso 1 1 calc GR . . . .
H95B H -0.2671 1.1156 0.4283 0.058 Uiso 1 1 calc GR . . . .
H95C H -0.2624 1.1948 0.4410 0.058 Uiso 1 1 calc GR . . . .
C172 C 0.0429(3) 1.5096(3) 0.05262(16) 0.0453(13) Uani 1 1 d . . . . .
H172 H -0.0030 1.5279 0.0406 0.054 Uiso 1 1 calc R . . . .
C132 C 0.8335(4) 1.8925(2) 0.51969(14) 0.0368(11) Uani 1 1 d . . . . .
H132 H 0.8069 1.9179 0.5428 0.044 Uiso 1 1 calc R . . . .
C112 C 0.6284(4) 1.5505(3) 0.06787(15) 0.0390(11) Uani 1 1 d . . . . .
H11D H 0.6663 1.5137 0.0664 0.058 Uiso 1 1 calc GR . . . .
H11E H 0.6534 1.5814 0.0557 0.058 Uiso 1 1 calc GR . . . .
H11F H 0.5735 1.5333 0.0527 0.058 Uiso 1 1 calc GR . . . .
C130 C 0.6324(3) 1.6680(3) 0.46797(15) 0.0388(12) Uani 1 1 d . . . . .
H130 H 0.6450 1.6555 0.4921 0.047 Uiso 1 1 calc R . . . .
C76 C -0.2539(4) 1.3378(3) 0.49785(16) 0.0406(12) Uani 1 1 d . . . . .
H76 H -0.3055 1.3602 0.5023 0.049 Uiso 1 1 calc R . . . .
C38 C 0.2932(3) 1.0635(3) -0.01017(15) 0.0385(12) Uani 1 1 d . . . . .
H38 H 0.2942 1.0188 -0.0271 0.046 Uiso 1 1 calc R . . . .
C80 C -0.1369(4) 1.2814(3) 0.52164(15) 0.0440(13) Uani 1 1 d . . . . .
H80 H -0.1097 1.2649 0.5421 0.053 Uiso 1 1 calc R . . . .
C39 C 0.4593(4) 0.9384(3) 0.03899(16) 0.0498(15) Uani 1 1 d . . . . .
H39 H 0.4882 0.9107 0.0175 0.060 Uiso 1 1 calc R . . . .
C27 C 0.0091(3) 1.3164(2) 0.10293(17) 0.0356(11) Uani 1 1 d . . . . .
H27 H -0.0353 1.3460 0.1022 0.043 Uiso 1 1 calc R . . . .
C131 C 0.9229(3) 1.8921(2) 0.52127(15) 0.0381(11) Uani 1 1 d . . . . .
H131 H 0.9562 1.9174 0.5454 0.046 Uiso 1 1 calc R . . . .
F12 F 0.0660(4) 1.9180(3) 0.08333(14) 0.0982(16) Uani 1 1 d . . . . .
C33 C 0.3203(3) 1.1146(3) -0.02439(15) 0.0448(13) Uani 1 1 d . . . . .
H33 H 0.3392 1.1046 -0.0510 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4771(3) 1.0080(3) 0.05297(15) 0.0443(13) Uani 1 1 d . . . . .
H40 H 0.5187 1.0266 0.0412 0.053 Uiso 1 1 calc R . . . .
C173 C 0.1699(3) 1.6170(3) -0.02355(15) 0.0432(13) Uani 1 1 d . . . . .
H173 H 0.1401 1.6073 -0.0500 0.052 Uiso 1 1 calc R . . . .
C167 C 0.0545(4) 1.4408(3) 0.03901(16) 0.0508(15) Uani 1 1 d . . . . .
H167 H 0.0159 1.4130 0.0179 0.061 Uiso 1 1 calc R . . . .
C44 C 0.3988(4) 0.9109(3) 0.05708(17) 0.0492(14) Uani 1 1 d . . . . .
H44 H 0.3863 0.8646 0.0475 0.059 Uiso 1 1 calc R . . . .
C74 C -0.3766(4) 1.4438(3) 0.39083(19) 0.0503(15) Uani 1 1 d . . . . .
H74 H -0.3729 1.4820 0.4143 0.060 Uiso 1 1 calc R . . . .
C125 C 0.5539(3) 1.6477(3) 0.44400(17) 0.0408(12) Uani 1 1 d . . . . .
H125 H 0.5135 1.6220 0.4520 0.049 Uiso 1 1 calc R . . . .
C70 C -0.4591(3) 1.3687(3) 0.3328(2) 0.0473(14) Uani 1 1 d . . . . .
H70 H -0.5120 1.3555 0.3169 0.057 Uiso 1 1 calc R . . . .
F10 F 0.0031(3) 1.8964(2) 0.01721(17) 0.1037(18) Uani 1 1 d . . . . .
C168 C 0.1222(4) 1.4127(3) 0.05620(16) 0.0469(14) Uani 1 1 d . . . . .
H168 H 0.1305 1.3665 0.0460 0.056 Uiso 1 1 calc R . . . .
C142 C 1.0929(4) 1.8640(3) 0.3300(2) 0.0552(17) Uani 1 1 d . . . . .
H142 H 1.1333 1.8541 0.3105 0.066 Uiso 1 1 calc R . . . .
C139 C 0.9704(4) 1.8934(3) 0.38733(18) 0.0487(14) Uani 1 1 d . . . . .
H139 H 0.9304 1.9041 0.4071 0.058 Uiso 1 1 calc R . . . .
C69 C -0.4541(4) 1.4238(3) 0.3675(2) 0.0484(15) Uani 1 1 d . . . . .
H69 H -0.5034 1.4478 0.3753 0.058 Uiso 1 1 calc R . . . .
C75 C -0.2137(4) 1.3142(3) 0.52891(16) 0.0462(13) Uani 1 1 d . . . . .
H75 H -0.2378 1.3204 0.5540 0.055 Uiso 1 1 calc R . . . .
C137 C 1.1138(5) 1.9086(4) 0.3683(3) 0.071(2) Uani 1 1 d . . . . .
H137 H 1.1688 1.9290 0.3752 0.085 Uiso 1 1 calc R . . . .
C138 C 1.0547(5) 1.9240(3) 0.3971(2) 0.067(2) Uani 1 1 d . . . . .
H138 H 1.0699 1.9549 0.4234 0.081 Uiso 1 1 calc R . . . .
C200 C 0.5166(5) 1.8323(4) 0.5045(3) 0.085(2) Uani 1 1 d D . . . .
H20D H 0.5620 1.7998 0.5000 0.102 Uiso 1 1 calc R . . . .
H20E H 0.5303 1.8651 0.5320 0.102 Uiso 1 1 calc R . . . .
C199 C 0.8296(8) 1.5106(5) 0.5269(3) 0.106(3) Uani 1 1 d . . . . .
H19T H 0.7879 1.4762 0.5277 0.127 Uiso 1 1 calc R . . . .
H19U H 0.8181 1.5519 0.5486 0.127 Uiso 1 1 calc R . . . .
Cl3 Cl 0.6878(2) 1.13786(18) 0.08292(11) 0.0687(9) Uani 0.5 1 d D . P . .
Cl2 Cl 0.8485(2) 1.6387(2) 0.08386(13) 0.0778(11) Uani 0.5 1 d D . P A 1
Cl4 Cl 0.6241(3) 1.2305(3) 0.03769(14) 0.1001(15) Uani 0.5 1 d D . P . .
C198 C 0.6739(8) 1.2262(4) 0.0838(3) 0.054(3) Uani 0.5 1 d D U P . .
H19V H 0.6397 1.2489 0.1064 0.065 Uiso 0.5 1 calc R . P . .
H19W H 0.7300 1.2495 0.0891 0.065 Uiso 0.5 1 calc R . P . .
C197 C 0.8525(9) 1.7236(6) 0.0834(4) 0.085(4) Uani 0.5 1 d D U P A 1
H19X H 0.7950 1.7415 0.0854 0.102 Uiso 0.5 1 calc R . P A 1
H19Y H 0.8897 1.7508 0.1075 0.102 Uiso 0.5 1 calc R . P A 1
Cl1 Cl 0.8906(4) 1.7285(4) 0.03877(19) 0.133(2) Uani 0.5 1 d D U P A 1
O2 O 0.8140(10) 1.7872(6) 0.0819(2) 0.112(6) Uani 0.5 1 d . . P B 2
O1 O 0.6365(2) 2.00976(13) 0.44823(9) 0.0251(6) 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 0.0147 0.0070 '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 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 '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
N9 Ru2 N10 77.23(12) . . ?
N9 Ru2 N12 101.88(13) . . ?
N9 Ru2 N11 169.01(12) . . ?
C99 Ru2 N9 84.69(13) . . ?
C99 Ru2 N10 96.92(13) . . ?
C99 Ru2 N12 94.53(13) . . ?
C99 Ru2 N11 84.50(13) . . ?
N12 Ru2 N10 168.37(12) . . ?
N12 Ru2 N11 77.04(12) . . ?
N11 Ru2 N10 106.06(12) . . ?
C100 Ru2 N9 95.92(14) . . ?
C100 Ru2 C99 179.24(15) . . ?
C100 Ru2 N10 82.80(13) . . ?
C100 Ru2 N12 85.78(14) . . ?
C100 Ru2 N11 94.91(14) . . ?
N4 Ru1 N5 106.23(13) . . ?
N6 Ru1 N5 77.27(13) . . ?
N6 Ru1 N4 168.31(12) . . ?
C1 Ru1 N5 83.10(14) . . ?
C1 Ru1 N4 95.74(14) . . ?
C1 Ru1 N6 95.76(14) . . ?
C1 Ru1 N3 85.58(14) . . ?
C1 Ru1 C2 179.18(14) . . ?
N3 Ru1 N5 168.41(12) . . ?
N3 Ru1 N4 77.35(12) . . ?
N3 Ru1 N6 101.46(13) . . ?
C2 Ru1 N5 97.16(13) . . ?
C2 Ru1 N4 83.43(13) . . ?
C2 Ru1 N6 85.07(14) . . ?
C2 Ru1 N3 94.19(14) . . ?
P4 Fe2 P3 86.24(4) . . ?
N2 Fe2 P4 89.85(10) . . ?
N2 Fe2 P3 85.46(10) . . ?
N2 Fe2 C89 99.65(15) . . ?
N2 Fe2 C91 152.11(15) . . ?
N2 Fe2 C90 137.62(16) . . ?
N2 Fe2 C88 87.79(14) . . ?
N2 Fe2 C87 113.31(15) . . ?
C89 Fe2 P4 108.79(12) . . ?
C89 Fe2 P3 164.00(12) . . ?
C89 Fe2 C90 39.07(17) . . ?
C89 Fe2 C88 39.16(16) . . ?
C89 Fe2 C87 65.73(16) . . ?
C91 Fe2 P4 116.97(12) . . ?
C91 Fe2 P3 102.85(12) . . ?
C91 Fe2 C89 65.89(16) . . ?
C91 Fe2 C90 38.88(17) . . ?
C91 Fe2 C88 65.80(16) . . ?
C91 Fe2 C87 39.65(16) . . ?
C90 Fe2 P4 95.59(12) . . ?
C90 Fe2 P3 136.76(13) . . ?
C88 Fe2 P4 146.44(12) . . ?
C88 Fe2 P3 126.86(11) . . ?
C88 Fe2 C90 65.24(16) . . ?
C88 Fe2 C87 38.90(16) . . ?
C87 Fe2 P4 156.61(12) . . ?
C87 Fe2 P3 98.31(11) . . ?
C87 Fe2 C90 65.45(16) . . ?
P2 Fe1 P1 81.30(4) . . ?
N1 Fe1 P1 89.63(10) . . ?
N1 Fe1 P2 87.39(10) . . ?
N1 Fe1 C51 116.83(15) . . ?
N1 Fe1 C55 153.54(15) . . ?
N1 Fe1 C52 88.20(15) . . ?
N1 Fe1 C54 133.63(14) . . ?
N1 Fe1 C53 96.83(14) . . ?
C51 Fe1 P1 101.31(11) . . ?
C51 Fe1 P2 155.50(12) . . ?
C51 Fe1 C55 39.28(16) . . ?
C51 Fe1 C54 65.00(16) . . ?
C55 Fe1 P1 104.75(11) . . ?
C55 Fe1 P2 116.31(12) . . ?
C55 Fe1 C54 38.22(16) . . ?
C52 Fe1 P1 130.61(12) . . ?
C52 Fe1 P2 147.75(12) . . ?
C52 Fe1 C51 39.44(16) . . ?
C52 Fe1 C55 65.53(16) . . ?
C52 Fe1 C54 64.89(16) . . ?
C52 Fe1 C53 39.43(16) . . ?
C54 Fe1 P1 136.67(11) . . ?
C54 Fe1 P2 96.21(12) . . ?
C53 Fe1 P1 167.44(12) . . ?
C53 Fe1 P2 109.66(12) . . ?
C53 Fe1 C51 66.16(16) . . ?
C53 Fe1 C55 65.30(15) . . ?
C53 Fe1 C54 38.64(15) . . ?
P8 Fe3 P7 81.04(4) . . ?
N8 Fe3 P8 89.96(10) . . ?
N8 Fe3 P7 87.36(10) . . ?
N8 Fe3 C185 133.31(15) . . ?
N8 Fe3 C187 88.20(14) . . ?
N8 Fe3 C189 153.44(15) . . ?
N8 Fe3 C186 96.68(14) . . ?
N8 Fe3 C188 116.92(15) . . ?
C185 Fe3 P8 136.64(11) . . ?
C185 Fe3 P7 96.03(12) . . ?
C187 Fe3 P8 131.01(12) . . ?
C187 Fe3 P7 147.63(12) . . ?
C187 Fe3 C185 64.85(15) . . ?
C187 Fe3 C189 65.41(15) . . ?
C187 Fe3 C186 39.20(16) . . ?
C187 Fe3 C188 39.34(15) . . ?
C189 Fe3 P8 104.84(11) . . ?
C189 Fe3 P7 116.29(12) . . ?
C189 Fe3 C185 38.33(16) . . ?
C186 Fe3 P8 167.50(12) . . ?
C186 Fe3 P7 109.75(12) . . ?
C186 Fe3 C185 38.58(15) . . ?
C186 Fe3 C189 65.13(15) . . ?
C188 Fe3 P8 101.71(11) . . ?
C188 Fe3 P7 155.39(12) . . ?
C188 Fe3 C185 64.98(16) . . ?
C188 Fe3 C189 39.17(16) . . ?
C188 Fe3 C186 65.83(16) . . ?
P5 Fe4 P6 85.01(4) . . ?
N7 Fe4 P6 85.69(10) . . ?
N7 Fe4 P5 87.47(10) . . ?
N7 Fe4 C149 98.98(15) . . ?
N7 Fe4 C152 150.62(14) . . ?
N7 Fe4 C150 86.67(14) . . ?
N7 Fe4 C151 111.75(14) . . ?
N7 Fe4 C153 137.79(15) . . ?
C149 Fe4 P6 168.45(12) . . ?
C149 Fe4 P5 105.66(11) . . ?
C149 Fe4 C152 66.70(16) . . ?
C149 Fe4 C150 39.71(15) . . ?
C149 Fe4 C151 66.19(15) . . ?
C149 Fe4 C153 39.68(16) . . ?
C152 Fe4 P6 104.29(12) . . ?
C152 Fe4 P5 120.49(11) . . ?
C152 Fe4 C150 65.76(15) . . ?
C152 Fe4 C151 39.53(15) . . ?
C152 Fe4 C153 39.44(16) . . ?
C150 Fe4 P6 130.92(11) . . ?
C150 Fe4 P5 142.88(11) . . ?
C150 Fe4 C151 38.58(15) . . ?
C151 Fe4 P6 102.28(11) . . ?
C151 Fe4 P5 159.71(11) . . ?
C153 Fe4 P6 136.52(12) . . ?
C153 Fe4 P5 95.71(11) . . ?
C153 Fe4 C150 65.85(15) . . ?
C153 Fe4 C151 65.89(15) . . ?
C196 P8 Fe3 104.83(13) . . ?
C182 P8 Fe3 117.63(13) . . ?
C182 P8 C196 101.38(18) . . ?
C176 P8 Fe3 121.46(13) . . ?
C176 P8 C196 106.32(19) . . ?
C176 P8 C182 102.98(19) . . ?
C78 P4 Fe2 118.59(14) . . ?
C78 P4 C98 101.84(19) . . ?
C84 P4 Fe2 120.31(14) . . ?
C84 P4 C78 101.54(19) . . ?
C84 P4 C98 101.2(2) . . ?
C98 P4 Fe2 110.56(13) . . ?
C146 P6 Fe4 117.79(14) . . ?
C146 P6 C140 99.3(2) . . ?
C146 P6 C160 103.36(19) . . ?
C140 P6 Fe4 122.19(14) . . ?
C140 P6 C160 103.2(2) . . ?
C160 P6 Fe4 108.72(15) . . ?
C66 P3 Fe2 119.80(14) . . ?
C66 P3 C72 99.70(19) . . ?
C66 P3 C97 100.41(19) . . ?
C72 P3 Fe2 124.04(13) . . ?
C72 P3 C97 103.29(19) . . ?
C97 P3 Fe2 106.22(13) . . ?
C134 P5 Fe4 122.27(14) . . ?
C134 P5 C128 102.42(19) . . ?
C134 P5 C159 102.09(19) . . ?
C128 P5 Fe4 116.86(14) . . ?
C159 P5 Fe4 106.18(14) . . ?
C159 P5 C128 104.9(2) . . ?
C61 P1 Fe1 104.82(13) . . ?
C30 P1 Fe1 117.11(14) . . ?
C30 P1 C61 101.50(18) . . ?
C36 P1 Fe1 121.71(13) . . ?
C36 P1 C61 106.36(19) . . ?
C36 P1 C30 103.15(19) . . ?
C62 P2 Fe1 105.08(13) . . ?
C48 P2 Fe1 114.27(13) . . ?
C48 P2 C62 105.71(19) . . ?
C42 P2 Fe1 123.49(16) . . ?
C42 P2 C62 103.9(2) . . ?
C42 P2 C48 102.80(19) . . ?
F25 P13 F29 89.68(17) . . ?
F27 P13 F25 89.42(17) . . ?
F27 P13 F29 178.94(18) . . ?
F26 P13 F25 89.40(18) . . ?
F26 P13 F27 90.26(18) . . ?
F26 P13 F29 89.15(18) . . ?
F26 P13 F30 89.8(2) . . ?
F30 P13 F25 179.1(2) . . ?
F30 P13 F27 90.14(17) . . ?
F30 P13 F29 90.75(17) . . ?
F28 P13 F25 89.8(2) . . ?
F28 P13 F27 91.64(19) . . ?
F28 P13 F26 177.9(2) . . ?
F28 P13 F29 88.93(19) . . ?
F28 P13 F30 91.1(3) . . ?
F17 P11 F14 89.99(18) . . ?
F17 P11 F18 89.64(18) . . ?
F15 P11 F17 179.4(2) . . ?
F15 P11 F14 90.56(19) . . ?
F15 P11 F18 90.2(2) . . ?
F18 P11 F14 89.1(2) . . ?
F16 P11 F17 89.68(18) . . ?
F16 P11 F15 89.77(18) . . ?
F16 P11 F14 179.0(2) . . ?
F16 P11 F18 89.9(2) . . ?
F16 P11 F13 91.4(2) . . ?
F13 P11 F17 90.04(19) . . ?
F13 P11 F15 90.1(2) . . ?
F13 P11 F14 89.5(2) . . ?
F13 P11 F18 178.6(2) . . ?
F3 P9 F4 89.43(16) . . ?
F6 P9 F3 90.10(17) . . ?
F6 P9 F5 90.75(19) . . ?
F6 P9 F4 89.89(19) . . ?
F6 P9 F1 178.8(2) . . ?
F2 P9 F3 90.12(17) . . ?
F2 P9 F6 90.26(19) . . ?
F2 P9 F5 90.30(18) . . ?
F2 P9 F4 179.5(2) . . ?
F2 P9 F1 89.9(2) . . ?
F5 P9 F3 179.04(19) . . ?
F5 P9 F4 90.14(18) . . ?
F1 P9 F3 88.72(17) . . ?
F1 P9 F5 90.42(19) . . ?
F1 P9 F4 89.9(2) . . ?
F21 P12 F19 89.38(17) . . ?
F21 P12 F20 89.54(16) . . ?
F24 P12 F21 89.82(17) . . ?
F24 P12 F22 90.08(18) . . ?
F24 P12 F23 90.9(2) . . ?
F24 P12 F19 179.1(2) . . ?
F24 P12 F20 90.07(18) . . ?
F22 P12 F21 90.18(16) . . ?
F22 P12 F19 90.26(19) . . ?
F22 P12 F20 179.7(2) . . ?
F23 P12 F21 179.1(2) . . ?
F23 P12 F22 90.36(19) . . ?
F23 P12 F19 89.9(2) . . ?
F23 P12 F20 89.92(18) . . ?
F20 P12 F19 89.6(2) . . ?
C164 P7 Fe3 114.36(13) . . ?
C164 P7 C195 105.52(19) . . ?
C195 P7 Fe3 105.32(13) . . ?
C170 P7 Fe3 123.70(16) . . ?
C170 P7 C164 102.49(19) . . ?
C170 P7 C195 103.8(2) . . ?
F34 P14 F33 89.6(2) . . ?
F34 P14 F35 88.8(2) . . ?
F34 P14 F32 178.5(3) . . ?
F33 P14 F35 177.5(3) . . ?
F33 P14 F32 90.3(2) . . ?
F32 P14 F35 91.3(2) . . ?
F36 P14 F34 89.5(3) . . ?
F36 P14 F33 91.0(3) . . ?
F36 P14 F35 90.9(3) . . ?
F36 P14 F32 92.0(3) . . ?
F31 P14 F34 90.3(3) . . ?
F31 P14 F33 89.4(3) . . ?
F31 P14 F35 88.7(3) . . ?
F31 P14 F32 88.2(3) . . ?
F31 P14 F36 179.5(3) . . ?
F7 P10 F11 89.4(2) . . ?
F7 P10 F9 88.9(2) . . ?
F11 P10 F9 177.4(3) . . ?
F8 P10 F7 91.0(3) . . ?
F8 P10 F11 89.8(3) . . ?
F8 P10 F9 88.3(3) . . ?
F8 P10 F12 87.8(3) . . ?
F8 P10 F10 178.5(3) . . ?
F12 P10 F7 178.5(3) . . ?
F12 P10 F11 89.8(3) . . ?
F12 P10 F9 91.8(3) . . ?
F10 P10 F7 89.6(3) . . ?
F10 P10 F11 91.5(3) . . ?
F10 P10 F9 90.4(3) . . ?
F10 P10 F12 91.7(3) . . ?
C1 N1 Fe1 174.6(3) . . ?
C2 N2 Fe2 175.8(3) . . ?
C18 N5 Ru1 114.8(3) . . ?
C17 N5 Ru1 127.1(3) . . ?
C17 N5 C18 116.5(3) . . ?
C11 N4 Ru1 115.1(3) . . ?
C12 N4 Ru1 127.1(3) . . ?
C12 N4 C11 116.7(3) . . ?
C104 N9 Ru2 117.0(3) . . ?
C103 N9 Ru2 125.2(3) . . ?
C103 N9 C104 117.3(3) . . ?
C23 N6 Ru1 117.1(3) . . ?
C24 N6 Ru1 125.3(3) . . ?
C24 N6 C23 117.2(3) . . ?
N7 C99 Ru2 179.1(3) . . ?
C110 N10 Ru2 126.9(3) . . ?
C110 N10 C109 116.9(3) . . ?
C109 N10 Ru2 114.7(3) . . ?
C99 N7 Fe4 175.9(3) . . ?
N1 C1 Ru1 179.2(3) . . ?
C5 N3 Ru1 125.6(3) . . ?
C5 N3 C6 116.5(3) . . ?
C6 N3 Ru1 117.0(3) . . ?
N9 C104 C105 121.7(4) . . ?
N9 C104 C109 115.0(3) . . ?
C105 C104 C109 123.3(4) . . ?
C101 C105 C104 120.8(4) . . ?
N4 C11 C10 122.0(4) . . ?
N4 C11 C6 114.9(3) . . ?
C10 C11 C6 123.1(4) . . ?
N2 C2 Ru1 178.0(3) . . ?
C24 C25 C21 119.5(4) . . ?
C10 C9 C13 116.8(4) . . ?
C10 C9 C14 121.3(4) . . ?
C13 C9 C14 121.9(4) . . ?
N6 C23 C22 121.8(4) . . ?
N6 C23 C18 114.9(3) . . ?
C22 C23 C18 123.3(4) . . ?
C105 C101 C102 116.8(4) . . ?
C105 C101 C106 121.8(4) . . ?
C102 C101 C106 121.4(4) . . ?
C9 C10 C11 121.0(4) . . ?
C68 C63 C64 120.6(4) . . ?
N9 C103 C102 123.4(4) . . ?
C21 C22 C23 120.4(4) . . ?
C62 C61 P1 113.8(3) . . ?
N10 C110 C111 123.3(4) . . ?
C25 C21 C26 121.3(4) . . ?
C22 C21 C25 117.4(4) . . ?
C22 C21 C26 121.3(4) . . ?
C63 C68 C67 120.2(4) . . ?
C65 C66 P3 120.8(3) . . ?
C65 C66 C67 118.5(4) . . ?
C67 C66 P3 120.6(3) . . ?
C103 C102 C101 119.6(4) . . ?
C107 C108 C109 120.5(4) . . ?
N5 C18 C23 115.1(3) . . ?
N5 C18 C19 122.3(4) . . ?
C19 C18 C23 122.6(4) . . ?
N6 C24 C25 123.2(4) . . ?
C61 C62 P2 111.7(3) . . ?
C64 C65 C66 121.1(4) . . ?
C15 C19 C18 121.0(4) . . ?
C68 C67 C66 120.1(4) . . ?
N5 C17 C16 124.4(4) . . ?
C100 N8 Fe3 173.8(3) . . ?
C121 N12 Ru2 118.0(3) . . ?
C122 N12 Ru2 125.3(3) . . ?
C122 N12 C121 115.9(3) . . ?
C116 N11 Ru2 115.1(2) . . ?
C115 N11 Ru2 127.3(3) . . ?
C115 N11 C116 116.6(3) . . ?
C6 C7 C3 120.5(4) . . ?
N8 C100 Ru2 179.6(4) . . ?
C150 C149 Fe4 71.5(2) . . ?
C150 C149 C154 125.3(4) . . ?
C153 C149 Fe4 71.2(2) . . ?
C153 C149 C150 107.5(4) . . ?
C153 C149 C154 126.7(4) . . ?
C154 C149 Fe4 129.3(3) . . ?
C45 C50 C49 120.6(4) . . ?
C151 C152 Fe4 71.0(2) . . ?
C151 C152 C157 124.2(4) . . ?
C153 C152 Fe4 70.5(2) . . ?
C153 C152 C151 107.7(4) . . ?
C153 C152 C157 126.7(4) . . ?
C157 C152 Fe4 134.2(3) . . ?
N11 C116 C117 121.8(4) . . ?
N11 C116 C121 115.4(3) . . ?
C117 C116 C121 122.7(4) . . ?
C113 C117 C116 121.1(4) . . ?
C117 C113 C118 121.2(4) . . ?
C114 C113 C117 116.5(4) . . ?
C114 C113 C118 122.3(4) . . ?
C145 C146 P6 121.1(3) . . ?
C147 C146 P6 120.1(3) . . ?
C147 C146 C145 118.7(4) . . ?
C7 C3 C8 121.6(4) . . ?
C4 C3 C7 116.6(4) . . ?
C4 C3 C8 121.9(4) . . ?
C49 C48 P2 121.4(3) . . ?
C47 C48 P2 119.2(3) . . ?
C47 C48 C49 119.3(4) . . ?
C5 C4 C3 120.4(4) . . ?
C165 C164 P7 119.3(3) . . ?
C163 C164 P7 121.2(3) . . ?
C163 C164 C165 119.5(4) . . ?
C196 C195 P7 110.9(3) . . ?
C195 C196 P8 114.1(3) . . ?
C144 C145 C146 120.7(4) . . ?
C55 C51 Fe1 71.4(2) . . ?
C55 C51 C56 125.3(4) . . ?
C52 C51 Fe1 69.9(2) . . ?
C52 C51 C55 107.2(4) . . ?
C52 C51 C56 126.3(4) . . ?
C56 C51 Fe1 133.5(3) . . ?
N12 C121 C116 113.4(3) . . ?
N12 C121 C120 122.9(4) . . ?
C120 C121 C116 123.6(3) . . ?
C155 C150 Fe4 128.4(3) . . ?
C149 C150 Fe4 68.8(2) . . ?
C149 C150 C155 124.6(4) . . ?
C151 C150 Fe4 70.9(2) . . ?
C151 C150 C155 126.7(4) . . ?
C151 C150 C149 108.6(3) . . ?
C123 C119 C124 121.5(4) . . ?
C120 C119 C123 116.6(4) . . ?
C120 C119 C124 122.0(4) . . ?
C189 C185 Fe3 69.7(2) . . ?
C189 C185 C186 108.1(4) . . ?
C189 C185 C190 126.6(4) . . ?
C186 C185 Fe3 68.9(2) . . ?
C186 C185 C190 124.6(4) . . ?
C190 C185 Fe3 134.9(3) . . ?
C51 C55 Fe1 69.3(2) . . ?
C51 C55 C60 124.3(4) . . ?
C54 C55 Fe1 72.0(2) . . ?
C54 C55 C51 108.2(4) . . ?
C54 C55 C60 126.0(4) . . ?
C60 C55 Fe1 135.2(3) . . ?
C122 C123 C119 120.0(4) . . ?
C121 C120 C119 120.8(4) . . ?
C12 C13 C9 119.8(4) . . ?
C192 C187 Fe3 127.4(3) . . ?
C186 C187 Fe3 71.0(2) . . ?
C186 C187 C192 125.8(4) . . ?
C186 C187 C188 108.4(3) . . ?
C188 C187 Fe3 70.7(2) . . ?
C188 C187 C192 125.8(4) . . ?
C185 C189 Fe3 72.0(2) . . ?
C185 C189 C188 108.3(4) . . ?
C185 C189 C194 125.7(4) . . ?
C188 C189 Fe3 69.5(2) . . ?
C188 C189 C194 124.6(4) . . ?
C194 C189 Fe3 135.0(3) . . ?
C113 C114 C115 120.6(4) . . ?
C152 C151 Fe4 69.4(2) . . ?
C152 C151 C156 124.5(4) . . ?
C150 C151 Fe4 70.5(2) . . ?
C150 C151 C152 108.1(3) . . ?
C150 C151 C156 126.3(4) . . ?
C156 C151 Fe4 135.0(3) . . ?
N10 C109 C104 115.2(3) . . ?
N10 C109 C108 122.3(4) . . ?
C108 C109 C104 122.5(4) . . ?
N3 C5 C4 123.6(4) . . ?
C149 C153 Fe4 69.2(2) . . ?
C149 C153 C158 124.4(4) . . ?
C152 C153 Fe4 70.0(2) . . ?
C152 C153 C149 108.0(3) . . ?
C152 C153 C158 126.8(4) . . ?
C158 C153 Fe4 134.5(3) . . ?
C161 C162 C163 120.6(4) . . ?
C166 C165 C164 120.1(4) . . ?
N4 C12 C13 123.6(4) . . ?
N12 C122 C123 123.6(4) . . ?
C110 C111 C107 120.2(4) . . ?
C51 C52 Fe1 70.7(2) . . ?
C51 C52 C57 126.1(4) . . ?
C57 C52 Fe1 127.8(3) . . ?
C53 C52 Fe1 70.3(2) . . ?
C53 C52 C51 108.2(4) . . ?
C53 C52 C57 125.5(4) . . ?
C143 C144 C145 120.0(4) . . ?
C162 C163 C164 119.9(4) . . ?
C144 C143 C148 119.9(4) . . ?
N3 C6 C11 114.4(3) . . ?
N3 C6 C7 122.3(4) . . ?
C7 C6 C11 123.2(4) . . ?
C141 C140 P6 119.2(4) . . ?
C139 C140 P6 122.8(4) . . ?
C139 C140 C141 117.8(5) . . ?
N11 C115 C114 123.4(4) . . ?
C63 C64 C65 119.5(4) . . ?
C50 C49 C48 120.0(4) . . ?
C148 C147 C146 120.5(4) . . ?
C147 C148 C143 120.1(4) . . ?
C135 C134 P5 120.2(3) . . ?
C135 C134 C133 117.7(4) . . ?
C133 C134 P5 121.9(3) . . ?
C31 C30 P1 119.3(3) . . ?
C29 C30 P1 121.2(3) . . ?
C29 C30 C31 119.3(4) . . ?
C126 C127 C128 120.6(4) . . ?
C73 C72 P3 122.2(3) . . ?
C73 C72 C71 118.4(4) . . ?
C71 C72 P3 119.4(4) . . ?
C185 C186 Fe3 72.6(2) . . ?
C185 C186 C187 107.9(4) . . ?
C185 C186 C191 126.0(4) . . ?
C187 C186 Fe3 69.8(2) . . ?
C187 C186 C191 126.1(4) . . ?
C191 C186 Fe3 124.4(3) . . ?
C181 C182 P8 119.5(3) . . ?
C181 C182 C183 119.0(4) . . ?
C183 C182 P8 121.1(3) . . ?
C187 C188 Fe3 70.0(2) . . ?
C187 C188 C189 107.4(4) . . ?
C187 C188 C193 125.9(4) . . ?
C189 C188 Fe3 71.3(2) . . ?
C189 C188 C193 125.8(4) . . ?
C193 C188 Fe3 132.9(3) . . ?
C177 C176 P8 119.0(3) . . ?
C177 C176 C175 119.7(4) . . ?
C175 C176 P8 121.3(3) . . ?
C176 C177 C178 119.8(5) . . ?
C50 C45 C46 119.9(4) . . ?
C181 C180 C179 119.6(4) . . ?
C37 C36 P1 121.8(3) . . ?
C35 C36 P1 119.6(3) . . ?
C35 C36 C37 118.6(4) . . ?
C86 C85 C84 121.5(4) . . ?
C90 C89 Fe2 71.0(2) . . ?
C90 C89 C88 107.6(4) . . ?
C90 C89 C94 125.7(4) . . ?
C88 C89 Fe2 70.7(2) . . ?
C88 C89 C94 125.6(4) . . ?
C94 C89 Fe2 132.8(3) . . ?
C184 C179 C180 120.4(4) . . ?
C77 C78 P4 118.8(3) . . ?
C77 C78 C79 118.4(4) . . ?
C79 C78 P4 122.5(3) . . ?
C96 C91 Fe2 132.8(3) . . ?
C90 C91 Fe2 71.6(2) . . ?
C90 C91 C96 125.2(4) . . ?
C90 C91 C87 108.0(4) . . ?
C87 C91 Fe2 71.0(2) . . ?
C87 C91 C96 125.6(4) . . ?
C98 C97 P3 111.0(3) . . ?
C179 C184 C183 120.6(4) . . ?
C55 C54 Fe1 69.8(2) . . ?
C55 C54 C53 108.3(4) . . ?
C55 C54 C59 126.4(4) . . ?
C53 C54 Fe1 68.2(2) . . ?
C53 C54 C59 124.7(4) . . ?
C59 C54 Fe1 134.5(3) . . ?
C174 C175 C176 119.5(5) . . ?
C17 C16 C15 119.6(4) . . ?
C27 C28 C29 120.7(4) . . ?
C162 C161 C166 119.4(4) . . ?
C85 C84 P4 121.1(3) . . ?
C85 C84 C83 118.2(4) . . ?
C83 C84 P4 120.7(3) . . ?
C127 C128 P5 120.1(3) . . ?
C129 C128 P5 121.2(3) . . ?
C129 C128 C127 118.3(4) . . ?
C52 C53 Fe1 70.2(2) . . ?
C52 C53 C58 125.9(4) . . ?
C54 C53 Fe1 73.2(2) . . ?
C54 C53 C52 108.0(4) . . ?
C54 C53 C58 126.0(4) . . ?
C58 C53 Fe1 124.9(3) . . ?
C136 C135 C134 121.5(4) . . ?
C89 C90 Fe2 69.9(2) . . ?
C89 C90 C95 125.2(4) . . ?
C91 C90 Fe2 69.6(2) . . ?
C91 C90 C89 108.4(4) . . ?
C91 C90 C95 125.2(4) . . ?
C95 C90 Fe2 136.3(3) . . ?
C89 C88 Fe2 70.2(2) . . ?
C89 C88 C93 124.7(4) . . ?
C93 C88 Fe2 127.8(3) . . ?
C87 C88 Fe2 70.7(2) . . ?
C87 C88 C89 108.5(4) . . ?
C87 C88 C93 126.6(4) . . ?
C159 C160 P6 112.0(3) . . ?
C180 C181 C182 120.8(4) . . ?
C97 C98 P4 110.3(3) . . ?
C32 C31 C30 120.0(4) . . ?
C82 C83 C84 120.2(4) . . ?
C108 C107 C111 116.7(4) . . ?
C108 C107 C112 120.6(4) . . ?
C111 C107 C112 122.6(4) . . ?
C91 C87 Fe2 69.4(2) . . ?
C91 C87 C92 125.7(4) . . ?
C88 C87 Fe2 70.4(2) . . ?
C88 C87 C91 107.4(3) . . ?
C88 C87 C92 125.7(4) . . ?
C92 C87 Fe2 135.2(3) . . ?
C38 C37 C36 120.4(5) . . ?
C184 C183 C182 119.6(4) . . ?
C160 C159 P5 108.8(3) . . ?
C42 C41 C40 120.5(5) . . ?
C30 C29 C28 120.0(4) . . ?
C34 C35 C36 120.4(5) . . ?
C45 C46 C47 120.4(4) . . ?
C135 C136 C131 119.7(5) . . ?
C85 C86 C81 119.5(4) . . ?
C19 C15 C16 116.2(4) . . ?
C19 C15 C20 121.1(4) . . ?
C16 C15 C20 122.6(4) . . ?
C33 C34 C35 120.1(5) . . ?
C41 C42 P2 122.6(4) . . ?
C41 C42 C43 119.4(4) . . ?
C43 C42 P2 118.1(4) . . ?
C31 C32 C27 120.4(4) . . ?
C76 C77 C78 120.3(5) . . ?
C46 C47 C48 119.8(4) . . ?
C81 C82 C83 120.7(4) . . ?
C44 C43 C42 120.0(5) . . ?
C125 C126 C127 120.5(4) . . ?
C173 C178 C177 120.5(5) . . ?
C173 C174 C175 120.4(5) . . ?
C132 C133 C134 120.8(4) . . ?
C72 C73 C74 120.6(5) . . ?
C172 C171 C170 119.9(5) . . ?
C171 C170 P7 122.5(4) . . ?
C171 C170 C169 119.7(4) . . ?
C169 C170 P7 117.8(4) . . ?
C165 C166 C161 120.5(4) . . ?
C80 C79 C78 120.5(5) . . ?
C142 C141 C140 121.4(6) . . ?
C168 C169 C170 119.5(5) . . ?
C130 C129 C128 121.0(4) . . ?
C70 C71 C72 119.8(5) . . ?
C82 C81 C86 119.9(4) . . ?
C167 C172 C171 119.9(5) . . ?
C133 C132 C131 120.0(4) . . ?
C129 C130 C125 120.4(4) . . ?
C75 C76 C77 120.7(5) . . ?
C33 C38 C37 120.5(5) . . ?
C79 C80 C75 121.6(5) . . ?
C44 C39 C40 119.9(5) . . ?
C28 C27 C32 119.7(4) . . ?
C136 C131 C132 120.2(4) . . ?
C38 C33 C34 119.9(5) . . ?
C41 C40 C39 119.8(5) . . ?
C178 C173 C174 120.2(5) . . ?
C168 C167 C172 120.9(5) . . ?
C39 C44 C43 120.4(5) . . ?
C69 C74 C73 120.2(6) . . ?
C126 C125 C130 119.1(5) . . ?
C69 C70 C71 121.2(5) . . ?
C167 C168 C169 120.0(5) . . ?
C137 C142 C141 120.2(7) . . ?
C140 C139 C138 119.3(7) . . ?
C70 C69 C74 119.8(5) . . ?
C80 C75 C76 118.5(5) . . ?
C142 C137 C138 120.3(6) . . ?
C137 C138 C139 120.8(6) . . ?
Cl7 C200 Cl8 113.6(4) . . ?
Cl6 C199 Cl5 116.1(7) . . ?
Cl4 C198 Cl3 111.4(6) . . ?
Cl1 C197 Cl2 110.7(7) . . ?
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
Ru2 N9 2.078(3) . ?
Ru2 C99 2.056(4) . ?
Ru2 N10 2.125(3) . ?
Ru2 N12 2.083(3) . ?
Ru2 N11 2.111(3) . ?
Ru2 C100 2.004(4) . ?
Ru1 N5 2.124(3) . ?
Ru1 N4 2.108(3) . ?
Ru1 N6 2.077(3) . ?
Ru1 C1 1.995(4) . ?
Ru1 N3 2.076(3) . ?
Ru1 C2 2.052(4) . ?
Fe2 P4 2.2116(11) . ?
Fe2 P3 2.2202(11) . ?
Fe2 N2 1.912(3) . ?
Fe2 C89 2.120(4) . ?
Fe2 C91 2.109(4) . ?
Fe2 C90 2.135(4) . ?
Fe2 C88 2.127(4) . ?
Fe2 C87 2.130(4) . ?
Fe1 P1 2.2683(11) . ?
Fe1 P2 2.2679(11) . ?
Fe1 N1 1.895(3) . ?
Fe1 C51 2.128(4) . ?
Fe1 C55 2.155(4) . ?
Fe1 C52 2.116(4) . ?
Fe1 C54 2.183(4) . ?
Fe1 C53 2.118(4) . ?
Fe3 P8 2.2685(11) . ?
Fe3 P7 2.2689(11) . ?
Fe3 N8 1.900(3) . ?
Fe3 C185 2.183(4) . ?
Fe3 C187 2.119(4) . ?
Fe3 C189 2.152(4) . ?
Fe3 C186 2.134(4) . ?
Fe3 C188 2.128(4) . ?
Fe4 P6 2.2098(11) . ?
Fe4 P5 2.1921(11) . ?
Fe4 N7 1.923(3) . ?
Fe4 C149 2.094(4) . ?
Fe4 C152 2.114(4) . ?
Fe4 C150 2.130(4) . ?
Fe4 C151 2.136(4) . ?
Fe4 C153 2.121(4) . ?
P8 C196 1.845(4) . ?
P8 C182 1.820(4) . ?
P8 C176 1.819(4) . ?
P4 C78 1.825(4) . ?
P4 C84 1.824(4) . ?
P4 C98 1.862(4) . ?
P6 C146 1.839(4) . ?
P6 C140 1.844(5) . ?
P6 C160 1.870(4) . ?
P3 C66 1.833(4) . ?
P3 C72 1.840(4) . ?
P3 C97 1.842(4) . ?
P5 C134 1.821(4) . ?
P5 C128 1.836(4) . ?
P5 C159 1.834(4) . ?
P1 C61 1.844(4) . ?
P1 C30 1.821(4) . ?
P1 C36 1.818(4) . ?
P2 C62 1.834(4) . ?
P2 C48 1.823(4) . ?
P2 C42 1.818(4) . ?
P13 F25 1.600(3) . ?
P13 F27 1.600(3) . ?
P13 F26 1.588(3) . ?
P13 F29 1.605(3) . ?
P13 F30 1.588(3) . ?
P13 F28 1.577(3) . ?
P11 F17 1.594(3) . ?
P11 F15 1.591(3) . ?
P11 F14 1.604(3) . ?
P11 F18 1.598(3) . ?
P11 F16 1.587(3) . ?
P11 F13 1.590(3) . ?
P9 F3 1.606(3) . ?
P9 F6 1.590(3) . ?
P9 F2 1.586(3) . ?
P9 F5 1.594(3) . ?
P9 F4 1.607(3) . ?
P9 F1 1.593(3) . ?
P12 F21 1.597(3) . ?
P12 F24 1.591(3) . ?
P12 F22 1.594(3) . ?
P12 F23 1.592(3) . ?
P12 F19 1.602(3) . ?
P12 F20 1.600(3) . ?
P7 C164 1.824(4) . ?
P7 C195 1.842(4) . ?
P7 C170 1.815(4) . ?
P14 F34 1.579(4) . ?
P14 F33 1.585(4) . ?
P14 F35 1.600(4) . ?
P14 F32 1.589(4) . ?
P14 F36 1.570(5) . ?
P14 F31 1.568(5) . ?
P10 F7 1.583(4) . ?
P10 F11 1.587(4) . ?
P10 F9 1.617(5) . ?
P10 F8 1.568(5) . ?
P10 F12 1.576(5) . ?
P10 F10 1.573(5) . ?
N1 C1 1.172(5) . ?
N2 C2 1.175(5) . ?
N5 C18 1.362(5) . ?
N5 C17 1.330(5) . ?
N4 C11 1.361(5) . ?
N4 C12 1.344(5) . ?
N9 C104 1.356(5) . ?
N9 C103 1.341(5) . ?
N6 C23 1.355(5) . ?
N6 C24 1.347(5) . ?
C99 N7 1.164(5) . ?
N10 C110 1.340(5) . ?
N10 C109 1.364(5) . ?
N3 C5 1.350(5) . ?
N3 C6 1.361(5) . ?
C104 C105 1.389(6) . ?
C104 C109 1.465(6) . ?
C105 C101 1.384(6) . ?
C11 C10 1.383(6) . ?
C11 C6 1.470(5) . ?
C25 C21 1.394(7) . ?
C25 C24 1.375(6) . ?
C9 C10 1.380(6) . ?
C9 C13 1.392(6) . ?
C9 C14 1.499(6) . ?
C23 C22 1.388(6) . ?
C23 C18 1.471(6) . ?
C101 C102 1.396(6) . ?
C101 C106 1.509(6) . ?
C63 C68 1.376(7) . ?
C63 C64 1.385(7) . ?
C103 C102 1.378(6) . ?
C22 C21 1.377(6) . ?
C61 C62 1.531(6) . ?
C110 C111 1.390(6) . ?
C21 C26 1.510(6) . ?
C68 C67 1.397(6) . ?
C66 C65 1.396(6) . ?
C66 C67 1.400(6) . ?
C108 C109 1.397(6) . ?
C108 C107 1.385(7) . ?
C18 C19 1.392(6) . ?
C65 C64 1.387(6) . ?
C19 C15 1.384(6) . ?
C17 C16 1.382(6) . ?
N8 C100 1.164(5) . ?
N12 C121 1.358(5) . ?
N12 C122 1.356(5) . ?
N11 C116 1.369(5) . ?
N11 C115 1.340(5) . ?
C7 C3 1.392(6) . ?
C7 C6 1.388(6) . ?
C155 C150 1.499(5) . ?
C149 C150 1.435(6) . ?
C149 C153 1.431(6) . ?
C149 C154 1.495(6) . ?
C50 C49 1.388(6) . ?
C50 C45 1.381(6) . ?
C152 C151 1.437(6) . ?
C152 C153 1.429(6) . ?
C152 C157 1.498(6) . ?
C116 C117 1.385(6) . ?
C116 C121 1.476(5) . ?
C117 C113 1.383(6) . ?
C113 C114 1.378(6) . ?
C113 C118 1.496(6) . ?
C146 C145 1.398(6) . ?
C146 C147 1.392(6) . ?
C3 C4 1.388(6) . ?
C3 C8 1.497(6) . ?
C192 C187 1.490(6) . ?
C48 C49 1.399(6) . ?
C48 C47 1.397(6) . ?
C4 C5 1.373(6) . ?
C164 C165 1.392(6) . ?
C164 C163 1.392(6) . ?
C195 C196 1.535(6) . ?
C145 C144 1.387(6) . ?
C51 C55 1.439(6) . ?
C51 C52 1.432(6) . ?
C51 C56 1.494(6) . ?
C121 C120 1.375(6) . ?
C150 C151 1.409(6) . ?
C156 C151 1.498(5) . ?
C119 C123 1.397(6) . ?
C119 C120 1.381(6) . ?
C119 C124 1.501(6) . ?
C185 C189 1.423(6) . ?
C185 C186 1.427(6) . ?
C185 C190 1.497(6) . ?
C55 C54 1.420(6) . ?
C55 C60 1.496(6) . ?
C123 C122 1.369(6) . ?
C13 C12 1.379(6) . ?
C187 C186 1.427(6) . ?
C187 C188 1.429(6) . ?
C189 C188 1.434(6) . ?
C189 C194 1.502(6) . ?
C114 C115 1.380(6) . ?
C153 C158 1.499(6) . ?
C162 C163 1.386(6) . ?
C162 C161 1.384(6) . ?
C165 C166 1.383(6) . ?
C111 C107 1.392(7) . ?
C52 C57 1.491(6) . ?
C52 C53 1.428(6) . ?
C144 C143 1.381(7) . ?
C143 C148 1.391(7) . ?
C140 C141 1.398(7) . ?
C140 C139 1.388(7) . ?
C147 C148 1.389(6) . ?
C134 C135 1.395(6) . ?
C134 C133 1.405(6) . ?
C30 C31 1.401(6) . ?
C30 C29 1.388(6) . ?
C127 C128 1.394(6) . ?
C127 C126 1.386(7) . ?
C72 C73 1.379(7) . ?
C72 C71 1.398(7) . ?
C186 C191 1.501(6) . ?
C182 C181 1.395(6) . ?
C182 C183 1.400(6) . ?
C188 C193 1.503(6) . ?
C176 C177 1.380(6) . ?
C176 C175 1.397(6) . ?
C177 C178 1.394(7) . ?
C45 C46 1.385(6) . ?
C180 C179 1.386(7) . ?
C180 C181 1.375(6) . ?
C36 C37 1.397(6) . ?
C36 C35 1.387(6) . ?
C85 C84 1.389(6) . ?
C85 C86 1.384(6) . ?
C89 C90 1.423(6) . ?
C89 C88 1.423(6) . ?
C89 C94 1.504(6) . ?
C179 C184 1.372(7) . ?
C78 C77 1.393(6) . ?
C78 C79 1.399(6) . ?
C91 C96 1.513(6) . ?
C91 C90 1.413(6) . ?
C91 C87 1.438(6) . ?
C97 C98 1.527(6) . ?
C184 C183 1.384(6) . ?
C54 C53 1.424(6) . ?
C54 C59 1.501(6) . ?
C175 C174 1.392(7) . ?
C16 C15 1.403(7) . ?
C58 C53 1.498(6) . ?
C28 C29 1.393(6) . ?
C28 C27 1.375(7) . ?
C161 C166 1.387(7) . ?
C84 C83 1.401(6) . ?
C128 C129 1.392(6) . ?
C93 C88 1.492(6) . ?
C135 C136 1.381(6) . ?
C90 C95 1.492(6) . ?
C88 C87 1.418(6) . ?
C160 C159 1.536(6) . ?
C31 C32 1.383(6) . ?
C83 C82 1.387(7) . ?
C107 C112 1.496(6) . ?
C87 C92 1.505(6) . ?
C37 C38 1.378(7) . ?
C41 C42 1.376(7) . ?
C41 C40 1.386(7) . ?
C35 C34 1.386(7) . ?
C46 C47 1.394(6) . ?
C136 C131 1.381(7) . ?
C86 C81 1.388(7) . ?
C15 C20 1.498(6) . ?
C34 C33 1.380(8) . ?
C42 C43 1.401(7) . ?
C32 C27 1.391(7) . ?
C77 C76 1.392(7) . ?
C82 C81 1.375(7) . ?
C43 C44 1.381(7) . ?
C126 C125 1.384(7) . ?
C178 C173 1.369(8) . ?
C174 C173 1.372(8) . ?
C133 C132 1.381(7) . ?
C73 C74 1.403(7) . ?
Cl7 C200 1.733(6) . ?
Cl8 C200 1.736(7) . ?
Cl6 C199 1.705(9) . ?
Cl5 C199 1.731(12) . ?
C171 C170 1.392(7) . ?
C171 C172 1.384(7) . ?
C170 C169 1.401(7) . ?
C79 C80 1.370(7) . ?
C141 C142 1.391(7) . ?
C169 C168 1.387(7) . ?
C129 C130 1.377(7) . ?
C71 C70 1.395(7) . ?
C172 C167 1.379(9) . ?
C132 C131 1.386(8) . ?
C130 C125 1.387(7) . ?
C76 C75 1.387(8) . ?
C38 C33 1.370(8) . ?
C80 C75 1.382(8) . ?
C39 C40 1.393(9) . ?
C39 C44 1.376(9) . ?
C167 C168 1.374(9) . ?
C74 C69 1.366(9) . ?
C70 C69 1.357(9) . ?
C142 C137 1.346(11) . ?
C139 C138 1.419(9) . ?
C137 C138 1.363(11) . ?
Cl3 C198 1.842(8) . ?
Cl2 C197 1.769(9) . ?
Cl4 C198 1.697(8) . ?
C197 Cl1 1.695(9) . ?
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 0.000 0.000 0.500 179.8 31.4 ?
2 0.105 0.112 0.901 32.9 6.2 ?
3 -0.105 0.888 0.099 32.9 5.6 ?
4 0.356 0.615 0.901 35.7 8.4 ?
5 0.500 0.500 0.500 165.6 30.8 ?
6 0.432 0.892 0.589 7.3 0.0 ?
7 0.568 0.108 0.411 7.3 0.1 ?
8 0.644 0.385 0.099 35.7 8.0 ?
