#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:19:03 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061256.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_7061256
loop_
_publ_author_name
'Wang, Yong'
_publ_section_title
;
 Synthesis, structural and metal-to-metal charge transfer properties of
 cyanide-bridged compound [FeII/III-NC-RuII-CN-FeII/III]
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3978
_journal_page_last               3984
_journal_paper_doi               10.1039/D1NJ05900A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C100 H110 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C104 H118 Cl8 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2362.23
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc24rr0p
_audit_creation_date             2022-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.100(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.838(3)
_cell_length_b                   30.951(8)
_cell_length_c                   25.870(7)
_cell_measurement_reflns_used    34554
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1905
_cell_volume                     11017(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77510
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+9.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15351
_reflns_number_total             19340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05900a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061254--7061257.cif.
;
_cod_database_code               7061256
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
 C54-C57 \\sim C54-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C63-C67 \\sim C63-C67A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.02
 C57-C60 \\sim C57A-C60A
 with sigma of 0.02
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C66-C69 \\sim C66A-C69A
 with sigma of 0.02
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C63-C69 \\sim C63-C69A
 with sigma of 0.04
 C54-C58 \\sim C54-C58A
 with sigma of 0.04
 C54-C59 \\sim C54-C59A
 with sigma of 0.04
 C54-C60 \\sim C54-C60A
 with sigma of 0.04
 C63-C66 \\sim C63-C66A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.02
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C63-C68 \\sim C63-C68A
 with sigma of 0.04
 C67-C68 \\sim C67A-C68A
 with sigma of 0.04
 C59-C60 \\sim C59A-C60A
 with sigma of 0.04
 C68-C69 \\sim C68A-C69A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C57A, C59A, C58A, C60A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C67, C68, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C66A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=
 Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(C66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(2)
 Fixed Uiso: C57A(0.06) C58A(0.06) C59A(0.06) C60A(0.06) C66A(0.06) C67A(0.06)
 C68A(0.06) C69A(0.06)
5.a Riding coordinates:
 C58A(H58D,H58E,H58F), C69A(H69D,H69E,H69F)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C75(H75A,H75B), C76(H76A,H76B)
5.d Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
5.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C53(H53),
  C55(H55), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100)
5.f Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.13466(2) 0.30836(2) 0.44087(2) 0.02611(10) Uani 1 1 d . . . . .
Fe1 Fe 0.28679(4) 0.30630(2) 0.63010(2) 0.02634(15) Uani 1 1 d . . . . .
Fe2 Fe -0.02227(4) 0.32448(2) 0.25370(2) 0.02545(15) Uani 1 1 d . . . . .
C1 C 0.2050(3) 0.30575(13) 0.51404(16) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.0630(3) 0.31242(13) 0.36784(17) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.1656(3) 0.34309(16) 0.64733(19) 0.0388(11) Uani 1 1 d . . . . .
H3 H 0.127279 0.362334 0.623022 0.047 Uiso 1 1 calc R . . . .
C4 C 0.1482(3) 0.29926(16) 0.6536(2) 0.0409(12) Uani 1 1 d . . . . .
H4 H 0.094721 0.282703 0.635297 0.049 Uiso 1 1 calc R . . . .
C5 C 0.2181(4) 0.28321(17) 0.6913(2) 0.0454(13) Uani 1 1 d . . . . .
H5 H 0.221530 0.253536 0.704637 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2819(4) 0.31726(19) 0.70813(19) 0.0485(14) Uani 1 1 d . . . . .
H6 H 0.336654 0.315752 0.735401 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2459(3) 0.35521(16) 0.68080(19) 0.0412(12) Uani 1 1 d . . . . .
H7 H 0.273713 0.384310 0.684633 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4814(3) 0.25453(14) 0.59542(18) 0.0337(10) Uani 1 1 d . . . . .
H8A H 0.537632 0.254430 0.621233 0.040 Uiso 1 1 calc R . . . .
H8B H 0.488881 0.231265 0.571038 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4752(3) 0.29797(14) 0.56650(16) 0.0308(10) Uani 1 1 d . . . . .
H9A H 0.436170 0.294947 0.533264 0.037 Uiso 1 1 calc R . . . .
H9B H 0.539648 0.307559 0.560232 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4128(3) 0.22404(14) 0.69168(17) 0.0316(10) Uani 1 1 d . . . . .
C11 C 0.3631(3) 0.19129(16) 0.71382(18) 0.0378(11) Uani 1 1 d . . . . .
H11 H 0.312034 0.177598 0.694015 0.045 Uiso 1 1 calc R . . . .
C12 C 0.3879(4) 0.17825(17) 0.76535(19) 0.0444(13) Uani 1 1 d . . . . .
H12 H 0.353425 0.156194 0.779503 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4646(3) 0.19853(18) 0.79540(19) 0.0467(13) Uani 1 1 d . . . . .
H13 H 0.482392 0.189832 0.829498 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5140(4) 0.23186(18) 0.77371(19) 0.0450(12) Uani 1 1 d . . . . .
H14 H 0.564799 0.245767 0.793532 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4884(3) 0.24444(16) 0.72309(18) 0.0395(11) Uani 1 1 d . . . . .
H15 H 0.521999 0.267001 0.709339 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3133(3) 0.19755(14) 0.59667(18) 0.0333(10) Uani 1 1 d . . . . .
C17 C 0.2126(4) 0.19548(16) 0.58405(18) 0.0415(12) Uani 1 1 d . . . . .
H17 H 0.174519 0.219662 0.588530 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1692(4) 0.15727(18) 0.5648(2) 0.0571(15) Uani 1 1 d . . . . .
H18 H 0.102144 0.155948 0.556874 0.068 Uiso 1 1 calc R . . . .
C19 C 0.2253(5) 0.12142(19) 0.5574(2) 0.0649(17) Uani 1 1 d . . . . .
H19 H 0.195998 0.096051 0.544416 0.078 Uiso 1 1 calc R . . . .
C20 C 0.3244(5) 0.12309(18) 0.5690(2) 0.0628(16) Uani 1 1 d . . . . .
H20 H 0.361870 0.098854 0.563795 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3690(4) 0.16068(17) 0.5886(2) 0.0490(13) Uani 1 1 d . . . . .
H21 H 0.436137 0.161479 0.596416 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4043(3) 0.38637(14) 0.56752(15) 0.0278(9) Uani 1 1 d . . . . .
C23 C 0.4782(4) 0.40105(16) 0.5388(2) 0.0422(12) Uani 1 1 d . . . . .
H23 H 0.535608 0.385431 0.538918 0.051 Uiso 1 1 calc R . . . .
C24 C 0.4655(4) 0.43866(16) 0.5105(2) 0.0467(13) Uani 1 1 d . . . . .
H24 H 0.514169 0.447945 0.490930 0.056 Uiso 1 1 calc R . . . .
C25 C 0.3818(4) 0.46273(16) 0.5106(2) 0.0469(13) Uani 1 1 d . . . . .
H25 H 0.375010 0.488487 0.492093 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3088(4) 0.44865(16) 0.5381(2) 0.0475(13) Uani 1 1 d . . . . .
H26 H 0.251871 0.464623 0.537794 0.057 Uiso 1 1 calc R . . . .
C27 C 0.3196(4) 0.41037(17) 0.5666(2) 0.0461(13) Uani 1 1 d . . . . .
H27 H 0.269568 0.400897 0.585155 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5178(3) 0.35480(14) 0.65605(16) 0.0296(10) Uani 1 1 d . . . . .
C29 C 0.4980(4) 0.38410(17) 0.69443(19) 0.0451(13) Uani 1 1 d . . . . .
H29 H 0.434254 0.393010 0.696291 0.054 Uiso 1 1 calc R . . . .
C30 C 0.5701(4) 0.40000(18) 0.7293(2) 0.0507(14) Uani 1 1 d . . . . .
H30 H 0.554514 0.419365 0.754656 0.061 Uiso 1 1 calc R . . . .
C31 C 0.6653(4) 0.38791(17) 0.7277(2) 0.0462(13) Uani 1 1 d . . . . .
H31 H 0.713933 0.398658 0.751906 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6870(4) 0.35974(18) 0.6899(2) 0.0512(14) Uani 1 1 d . . . . .
H32 H 0.751250 0.351591 0.687972 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6135(3) 0.34304(17) 0.65395(19) 0.0424(12) Uani 1 1 d . . . . .
H33 H 0.629376 0.323876 0.628484 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3249(3) 0.35346(14) 0.42381(17) 0.0321(10) Uani 1 1 d . . . . .
H34 H 0.352432 0.330953 0.444170 0.039 Uiso 1 1 calc R . . . .
C35 C 0.3866(3) 0.38102(14) 0.40113(18) 0.0365(11) Uani 1 1 d . . . . .
H35 H 0.453235 0.376090 0.405640 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3499(3) 0.41622(14) 0.37152(18) 0.0348(10) Uani 1 1 d . . . . .
C37 C 0.2491(3) 0.42143(14) 0.36749(18) 0.0350(11) Uani 1 1 d . . . . .
H37 H 0.220469 0.444831 0.349243 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1916(3) 0.39199(14) 0.39050(17) 0.0324(10) Uani 1 1 d . . . . .
H38 H 0.124718 0.396278 0.386769 0.039 Uiso 1 1 calc R . . . .
C39 C 0.4132(4) 0.44816(16) 0.3442(2) 0.0467(13) Uani 1 1 d . . . . .
C40 C 0.3996(5) 0.49346(18) 0.3651(2) 0.0627(16) Uani 1 1 d . . . . .
H40A H 0.332008 0.501046 0.360129 0.094 Uiso 1 1 calc R . . . .
H40B H 0.422015 0.494279 0.401504 0.094 Uiso 1 1 calc R . . . .
H40C H 0.436271 0.513651 0.346839 0.094 Uiso 1 1 calc R . . . .
C41 C 0.5197(4) 0.4345(2) 0.3512(3) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.525664 0.405844 0.337631 0.122 Uiso 1 1 calc R . . . .
H41B H 0.557285 0.454188 0.332794 0.122 Uiso 1 1 calc R . . . .
H41C H 0.543029 0.434816 0.387459 0.122 Uiso 1 1 calc R . . . .
C42 C 0.3778(5) 0.4480(2) 0.2853(2) 0.0694(18) Uani 1 1 d . . . . .
H42A H 0.385821 0.419584 0.271476 0.104 Uiso 1 1 calc R . . . .
H42B H 0.310355 0.455903 0.280335 0.104 Uiso 1 1 calc R . . . .
H42C H 0.415159 0.468318 0.267742 0.104 Uiso 1 1 calc R . . . .
C43 C -0.0570(3) 0.34875(14) 0.46429(17) 0.0309(10) Uani 1 1 d . . . . .
H43 H -0.084379 0.328086 0.441079 0.037 Uiso 1 1 calc R . . . .
C44 C -0.1186(3) 0.37268(13) 0.49168(16) 0.0298(10) Uani 1 1 d . . . . .
H44 H -0.185256 0.367691 0.486934 0.036 Uiso 1 1 calc R . . . .
C45 C -0.0806(3) 0.40455(14) 0.52667(16) 0.0291(9) Uani 1 1 d . . . . .
C46 C 0.0186(3) 0.41109(13) 0.52932(17) 0.0318(10) Uani 1 1 d . . . . .
H46 H 0.047154 0.432879 0.550506 0.038 Uiso 1 1 calc R . . . .
C47 C 0.0758(3) 0.38591(14) 0.50114(17) 0.0329(10) Uani 1 1 d . . . . .
H47 H 0.142197 0.391393 0.504168 0.039 Uiso 1 1 calc R . . . .
C48 C -0.1440(3) 0.43150(15) 0.55991(18) 0.0394(11) Uani 1 1 d . . . . .
C49 C -0.1405(4) 0.47887(16) 0.5432(2) 0.0480(13) Uani 1 1 d . . . . .
H49A H -0.165532 0.481412 0.507249 0.072 Uiso 1 1 calc R . . . .
H49B H -0.179284 0.495989 0.564039 0.072 Uiso 1 1 calc R . . . .
H49C H -0.074512 0.488906 0.547750 0.072 Uiso 1 1 calc R . . . .
C50 C -0.2509(4) 0.41613(19) 0.5536(2) 0.0564(16) Uani 1 1 d . . . . .
H50A H -0.253791 0.386426 0.564056 0.085 Uiso 1 1 calc R . . . .
H50B H -0.288121 0.433495 0.575048 0.085 Uiso 1 1 calc R . . . .
H50C H -0.277150 0.418917 0.517931 0.085 Uiso 1 1 calc R . . . .
C51 C -0.1040(4) 0.42740(18) 0.61731(19) 0.0504(13) Uani 1 1 d . . . . .
H51A H -0.106237 0.397696 0.627785 0.076 Uiso 1 1 calc R . . . .
H51B H -0.038028 0.437436 0.621896 0.076 Uiso 1 1 calc R . . . .
H51C H -0.142800 0.444520 0.638186 0.076 Uiso 1 1 calc R . . . .
C52 C 0.0150(4) 0.22806(16) 0.42013(18) 0.0419(12) Uani 1 1 d . . . . .
H52 H 0.037266 0.231496 0.387707 0.050 Uiso 1 1 calc R . . . .
C53 C -0.0434(4) 0.19296(16) 0.4277(2) 0.0427(12) Uani 1 1 d . . . . .
H53 H -0.057365 0.173251 0.400773 0.051 Uiso 1 1 calc R . . . .
C54 C -0.0814(3) 0.18648(15) 0.4743(2) 0.0402(12) Uani 1 1 d D . . . .
C55 C -0.0548(4) 0.21691(15) 0.51280(19) 0.0412(12) Uani 1 1 d . . . . .
H55 H -0.077513 0.214270 0.545211 0.049 Uiso 1 1 calc R . . . .
C56 C 0.0062(3) 0.25160(14) 0.50305(17) 0.0313(10) Uani 1 1 d . . . . .
H56 H 0.022835 0.271252 0.529707 0.038 Uiso 1 1 calc R . . . .
C57 C -0.1470(5) 0.1480(2) 0.4817(3) 0.0556(17) Uani 0.890(7) 1 d D . P A 1
C58 C -0.1659(9) 0.1419(3) 0.5380(4) 0.122(5) Uani 0.890(7) 1 d D . P A 1
H58A H -0.106042 0.134893 0.558560 0.183 Uiso 0.890(7) 1 calc GR . P A 1
H58B H -0.211683 0.118912 0.540335 0.183 Uiso 0.890(7) 1 calc GR . P A 1
H58C H -0.191749 0.168174 0.550755 0.183 Uiso 0.890(7) 1 calc GR . P A 1
C59 C -0.2386(5) 0.1542(3) 0.4450(5) 0.128(5) Uani 0.890(7) 1 d D . P A 1
H59A H -0.270221 0.180455 0.453700 0.191 Uiso 0.890(7) 1 calc GR . P A 1
H59B H -0.281538 0.130225 0.448109 0.191 Uiso 0.890(7) 1 calc GR . P A 1
H59C H -0.222167 0.155977 0.409942 0.191 Uiso 0.890(7) 1 calc GR . P A 1
C60 C -0.0964(5) 0.10667(19) 0.4656(3) 0.063(2) Uani 0.890(7) 1 d D . P A 1
H60A H -0.087684 0.108190 0.429286 0.094 Uiso 0.890(7) 1 calc GR . P A 1
H60B H -0.135745 0.082030 0.471711 0.094 Uiso 0.890(7) 1 calc GR . P A 1
H60C H -0.034227 0.103995 0.485602 0.094 Uiso 0.890(7) 1 calc GR . P A 1
C61 C 0.2510(4) 0.22623(15) 0.45169(19) 0.0446(12) Uani 1 1 d . . . . .
H61 H 0.223409 0.226081 0.482945 0.054 Uiso 1 1 calc R . . . .
C62 C 0.3107(4) 0.19272(16) 0.4424(2) 0.0461(13) Uani 1 1 d . . . . .
H62 H 0.321238 0.170416 0.466425 0.055 Uiso 1 1 calc R . . . .
C63 C 0.3569(3) 0.19196(15) 0.3960(2) 0.0401(12) Uani 1 1 d D . . . .
C64 C 0.3338(3) 0.22601(16) 0.36282(19) 0.0388(11) Uani 1 1 d . . . . .
H64 H 0.361259 0.227312 0.331558 0.047 Uiso 1 1 calc R . . . .
C65 C 0.2706(3) 0.25849(15) 0.37481(17) 0.0337(10) Uani 1 1 d . . . . .
H65 H 0.256929 0.280561 0.350754 0.040 Uiso 1 1 calc R . . . .
C66 C 0.4267(5) 0.1559(2) 0.3857(3) 0.0495(15) Uani 0.810(10) 1 d D U P B 1
C67 C 0.4957(6) 0.1686(2) 0.3458(3) 0.059(2) Uani 0.810(10) 1 d D U P B 1
H67A H 0.458721 0.175492 0.313374 0.089 Uiso 0.810(10) 1 calc GR . P B 1
H67B H 0.538780 0.145013 0.340930 0.089 Uiso 0.810(10) 1 calc GR . P B 1
H67C H 0.533054 0.193412 0.358212 0.089 Uiso 0.810(10) 1 calc GR . P B 1
C68 C 0.4881(6) 0.1425(4) 0.4357(3) 0.082(3) Uani 0.810(10) 1 d D U P B 1
H68A H 0.525265 0.166837 0.449627 0.123 Uiso 0.810(10) 1 calc GR . P B 1
H68B H 0.531331 0.119625 0.428263 0.123 Uiso 0.810(10) 1 calc GR . P B 1
H68C H 0.446291 0.132694 0.460601 0.123 Uiso 0.810(10) 1 calc GR . P B 1
C69 C 0.3644(6) 0.1186(3) 0.3608(5) 0.096(4) Uani 0.810(10) 1 d D U P B 1
H69A H 0.318008 0.109802 0.383801 0.144 Uiso 0.810(10) 1 calc GR . P B 1
H69B H 0.405701 0.094566 0.354664 0.144 Uiso 0.810(10) 1 calc GR . P B 1
H69C H 0.330854 0.128034 0.328409 0.144 Uiso 0.810(10) 1 calc GR . P B 1
C70 C 0.0977(4) 0.36421(16) 0.24064(18) 0.0399(11) Uani 1 1 d . . . . .
H70 H 0.134894 0.382181 0.266853 0.048 Uiso 1 1 calc R . . . .
C71 C 0.1168(3) 0.32094(16) 0.2302(2) 0.0415(12) Uani 1 1 d . . . . .
H71 H 0.170756 0.303863 0.247199 0.050 Uiso 1 1 calc R . . . .
C72 C 0.0490(4) 0.30651(16) 0.1906(2) 0.0445(13) Uani 1 1 d . . . . .
H72 H 0.047488 0.277838 0.174433 0.053 Uiso 1 1 calc R . . . .
C73 C -0.0169(4) 0.34113(18) 0.17675(18) 0.0450(13) Uani 1 1 d . . . . .
H73 H -0.071225 0.340919 0.149153 0.054 Uiso 1 1 calc R . . . .
C74 C 0.0172(4) 0.37748(15) 0.20818(18) 0.0389(11) Uani 1 1 d . . . . .
H74 H -0.011940 0.406359 0.207194 0.047 Uiso 1 1 calc R . . . .
C75 C -0.2181(3) 0.26924(14) 0.28249(18) 0.0328(10) Uani 1 1 d . . . . .
H75A H -0.274096 0.270886 0.256610 0.039 Uiso 1 1 calc R . . . .
H75B H -0.225893 0.244302 0.304378 0.039 Uiso 1 1 calc R . . . .
C76 C -0.2109(3) 0.31041(14) 0.31551(16) 0.0314(10) Uani 1 1 d . . . . .
H76A H -0.172313 0.304884 0.348377 0.038 Uiso 1 1 calc R . . . .
H76B H -0.275279 0.319401 0.322719 0.038 Uiso 1 1 calc R . . . .
C77 C -0.1482(3) 0.24492(14) 0.18395(16) 0.0300(10) Uani 1 1 d . . . . .
C78 C -0.1014(3) 0.21102(15) 0.16070(17) 0.0344(10) Uani 1 1 d . . . . .
H78 H -0.051150 0.196207 0.179796 0.041 Uiso 1 1 calc R . . . .
C79 C -0.1293(4) 0.19928(15) 0.10941(18) 0.0395(11) Uani 1 1 d . . . . .
H79 H -0.097795 0.176860 0.094134 0.047 Uiso 1 1 calc R . . . .
C80 C -0.2046(3) 0.22134(17) 0.08127(18) 0.0411(12) Uani 1 1 d . . . . .
H80 H -0.223843 0.213538 0.047001 0.049 Uiso 1 1 calc R . . . .
C81 C -0.2510(4) 0.25453(17) 0.10351(18) 0.0431(12) Uani 1 1 d . . . . .
H81 H -0.301750 0.268928 0.084306 0.052 Uiso 1 1 calc R . . . .
C82 C -0.2230(3) 0.26673(15) 0.15404(18) 0.0359(11) Uani 1 1 d . . . . .
H82 H -0.254175 0.289708 0.168441 0.043 Uiso 1 1 calc R . . . .
C83 C -0.0468(3) 0.21413(14) 0.27729(15) 0.0285(9) Uani 1 1 d . . . . .
C84 C -0.1027(4) 0.17665(14) 0.28323(17) 0.0357(11) Uani 1 1 d . . . . .
H84 H -0.170031 0.178085 0.277017 0.043 Uiso 1 1 calc R . . . .
C85 C -0.0587(4) 0.13780(15) 0.29817(19) 0.0422(12) Uani 1 1 d . . . . .
H85 H -0.095845 0.113251 0.302295 0.051 Uiso 1 1 calc R . . . .
C86 C 0.0421(4) 0.13615(16) 0.3069(2) 0.0493(14) Uani 1 1 d . . . . .
H86 H 0.072401 0.110081 0.316375 0.059 Uiso 1 1 calc R . . . .
C87 C 0.0979(4) 0.17231(16) 0.30178(19) 0.0417(12) Uani 1 1 d . . . . .
H87 H 0.165215 0.170708 0.308322 0.050 Uiso 1 1 calc R . . . .
C88 C 0.0534(3) 0.21138(15) 0.28676(16) 0.0331(10) Uani 1 1 d . . . . .
H88 H 0.091281 0.235784 0.283065 0.040 Uiso 1 1 calc R . . . .
C89 C -0.1424(3) 0.39782(14) 0.32699(17) 0.0317(10) Uani 1 1 d . . . . .
C90 C -0.0597(4) 0.42331(16) 0.3309(2) 0.0442(12) Uani 1 1 d . . . . .
H90 H -0.010250 0.417050 0.310384 0.053 Uiso 1 1 calc R . . . .
C91 C -0.0495(4) 0.45807(18) 0.3649(2) 0.0587(16) Uani 1 1 d . . . . .
H91 H 0.006793 0.474704 0.367542 0.070 Uiso 1 1 calc R . . . .
C92 C -0.1233(4) 0.46776(18) 0.3948(2) 0.0610(17) Uani 1 1 d . . . . .
H92 H -0.117690 0.491359 0.417205 0.073 Uiso 1 1 calc R . . . .
C93 C -0.2050(4) 0.44240(18) 0.3914(2) 0.0520(14) Uani 1 1 d . . . . .
H93 H -0.254229 0.448726 0.412072 0.062 Uiso 1 1 calc R . . . .
C94 C -0.2153(3) 0.40750(16) 0.35774(19) 0.0399(12) Uani 1 1 d . . . . .
H94 H -0.271123 0.390620 0.355813 0.048 Uiso 1 1 calc R . . . .
C95 C -0.2519(3) 0.37335(14) 0.23263(17) 0.0293(9) Uani 1 1 d . . . . .
C96 C -0.3476(4) 0.3623(2) 0.2332(2) 0.0591(16) Uani 1 1 d . . . . .
H96 H -0.364370 0.343156 0.258448 0.071 Uiso 1 1 calc R . . . .
C97 C -0.4207(4) 0.3786(2) 0.1974(3) 0.073(2) Uani 1 1 d . . . . .
H97 H -0.485125 0.371170 0.199871 0.088 Uiso 1 1 calc R . . . .
C98 C -0.3981(5) 0.4051(2) 0.1593(2) 0.0682(18) Uani 1 1 d . . . . .
H98 H -0.446325 0.415378 0.134498 0.082 Uiso 1 1 calc R . . . .
C99 C -0.3019(5) 0.4170(3) 0.1574(3) 0.113(4) Uani 1 1 d . . . . .
H99 H -0.285347 0.436144 0.132111 0.136 Uiso 1 1 calc R . . . .
C100 C -0.2298(4) 0.4000(3) 0.1938(3) 0.093(3) Uani 1 1 d . . . . .
H100 H -0.165167 0.407030 0.191325 0.112 Uiso 1 1 calc R . . . .
N1 N 0.2397(2) 0.30431(11) 0.55688(14) 0.0272(8) Uani 1 1 d . . . . .
N2 N 0.0263(2) 0.31575(11) 0.32571(13) 0.0268(8) Uani 1 1 d . . . . .
N3 N 0.2276(2) 0.35717(11) 0.41824(13) 0.0275(8) Uani 1 1 d . . . . .
N4 N 0.0408(3) 0.35345(11) 0.46910(13) 0.0278(8) Uani 1 1 d . . . . .
N5 N 0.0417(2) 0.25791(11) 0.45753(13) 0.0294(8) Uani 1 1 d . . . . .
N6 N 0.2286(3) 0.25986(12) 0.41871(14) 0.0314(8) Uani 1 1 d . . . . .
P1 P 0.36944(8) 0.24585(4) 0.62768(4) 0.0286(3) Uani 1 1 d . . . . .
P2 P 0.41908(8) 0.33749(4) 0.60738(4) 0.0264(2) Uani 1 1 d . . . . .
P3 P -0.10450(8) 0.26367(3) 0.24983(4) 0.0260(2) Uani 1 1 d . . . . .
P4 P -0.15414(8) 0.35322(4) 0.28016(4) 0.0263(2) Uani 1 1 d . . . . .
P5 P 0.63002(8) 0.29385(4) 0.43988(4) 0.0312(3) Uani 1 1 d . . . . .
P6 P 0.08047(14) 0.50748(5) 0.23415(7) 0.0650(5) Uani 1 1 d . . . . .
F1 F 0.6241(2) 0.26025(9) 0.39315(10) 0.0495(7) Uani 1 1 d . . . . .
F2 F 0.74578(18) 0.29389(10) 0.44252(10) 0.0447(7) Uani 1 1 d . . . . .
F3 F 0.6348(2) 0.25526(9) 0.48110(10) 0.0449(7) Uani 1 1 d . . . . .
F4 F 0.6239(2) 0.33315(9) 0.39876(10) 0.0464(7) Uani 1 1 d . . . . .
F5 F 0.51397(19) 0.29442(10) 0.43787(11) 0.0470(7) Uani 1 1 d . . . . .
F6 F 0.6374(2) 0.32822(9) 0.48691(10) 0.0422(7) Uani 1 1 d . . . . .
F7 F 0.0562(4) 0.53478(12) 0.18212(15) 0.1183(18) Uani 1 1 d . . . . .
F8 F 0.1778(3) 0.53400(13) 0.24655(18) 0.0999(14) Uani 1 1 d . . . . .
F9 F 0.1357(3) 0.47194(12) 0.20304(19) 0.1020(15) Uani 1 1 d . . . . .
F10 F 0.1044(3) 0.48036(13) 0.28607(16) 0.0861(13) Uani 1 1 d . . . . .
F11 F 0.0236(3) 0.54278(12) 0.26524(15) 0.0809(11) Uani 1 1 d . . . . .
F12 F -0.0192(3) 0.48127(11) 0.22138(16) 0.0818(12) Uani 1 1 d . . . . .
C57A C -0.144(2) 0.1474(8) 0.4845(13) 0.060 Uiso 0.110(7) 1 d D U P A 2
C58A C -0.225(3) 0.1582(16) 0.518(2) 0.060 Uiso 0.110(7) 1 d D U P A 2
H58D H -0.280023 0.170432 0.497815 0.090 Uiso 0.110(7) 1 d R . P A 2
H58E H -0.243533 0.131952 0.534185 0.090 Uiso 0.110(7) 1 d R . P A 2
H58F H -0.200553 0.178382 0.544705 0.090 Uiso 0.110(7) 1 d R . P A 2
C59A C -0.186(3) 0.1272(14) 0.4335(15) 0.060 Uiso 0.110(7) 1 d D U P A 2
H59D H -0.226509 0.147905 0.413808 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H59E H -0.224458 0.102415 0.440552 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H59F H -0.134308 0.118454 0.413979 0.090 Uiso 0.110(7) 1 calc GR . P A 2
C60A C -0.084(3) 0.1122(12) 0.5156(18) 0.060 Uiso 0.110(7) 1 d D U P A 2
H60D H -0.026595 0.106067 0.499150 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H60E H -0.122376 0.086406 0.516585 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H60F H -0.065934 0.122195 0.550412 0.090 Uiso 0.110(7) 1 calc GR . P A 2
C66A C 0.4179(17) 0.1520(7) 0.3882(10) 0.060 Uiso 0.190(10) 1 d D . P B 2
C67A C 0.435(3) 0.1524(10) 0.3306(9) 0.060 Uiso 0.190(10) 1 d D . P B 2
H67D H 0.448839 0.181287 0.320361 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H67E H 0.377115 0.142269 0.310150 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H67F H 0.488199 0.133810 0.325342 0.090 Uiso 0.190(10) 1 calc GR . P B 2
C68A C 0.511(2) 0.1539(12) 0.4256(13) 0.060 Uiso 0.190(10) 1 d D . P B 2
H68D H 0.548825 0.178547 0.417593 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H68E H 0.548324 0.128043 0.422161 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H68F H 0.494818 0.156190 0.460692 0.090 Uiso 0.190(10) 1 calc GR . P B 2
C69A C 0.360(2) 0.1109(8) 0.4002(14) 0.060 Uiso 0.190(10) 1 d D . P B 2
H69D H 0.298086 0.112476 0.380105 0.090 Uiso 0.190(10) 1 d R . P B 2
H69E H 0.352086 0.111416 0.436535 0.090 Uiso 0.190(10) 1 d R . P B 2
H69F H 0.392446 0.084636 0.392085 0.090 Uiso 0.190(10) 1 d R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C1 Ru1 C2 178.64(16) . . ?
C1 Ru1 N3 92.37(15) . . ?
C1 Ru1 N4 87.42(15) . . ?
C1 Ru1 N5 91.27(15) . . ?
C1 Ru1 N6 88.68(15) . . ?
C2 Ru1 N3 87.10(15) . . ?
C2 Ru1 N4 91.35(15) . . ?
C2 Ru1 N5 89.31(15) . . ?
C2 Ru1 N6 92.58(15) . . ?
N4 Ru1 N3 92.23(14) . . ?
N4 Ru1 N5 90.44(14) . . ?
N4 Ru1 N6 174.84(14) . . ?
N5 Ru1 N3 175.58(13) . . ?
N5 Ru1 N6 86.26(14) . . ?
N6 Ru1 N3 91.31(14) . . ?
C3 Fe1 C7 38.25(18) . . ?
C3 Fe1 P1 153.11(14) . . ?
C3 Fe1 P2 121.36(14) . . ?
C4 Fe1 C3 38.67(18) . . ?
C4 Fe1 C7 65.15(19) . . ?
C4 Fe1 P1 114.67(14) . . ?
C4 Fe1 P2 160.01(14) . . ?
C5 Fe1 C3 65.37(19) . . ?
C5 Fe1 C4 39.22(19) . . ?
C5 Fe1 C7 66.2(2) . . ?
C5 Fe1 P1 90.61(15) . . ?
C5 Fe1 P2 145.21(16) . . ?
C6 Fe1 C3 66.06(19) . . ?
C6 Fe1 C4 66.6(2) . . ?
C6 Fe1 C5 40.2(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C6 Fe1 P1 103.89(16) . . ?
C6 Fe1 P2 107.73(17) . . ?
C7 Fe1 P1 143.12(15) . . ?
C7 Fe1 P2 97.81(14) . . ?
N1 Fe1 C3 91.81(17) . . ?
N1 Fe1 C4 93.31(18) . . ?
N1 Fe1 C5 127.32(19) . . ?
N1 Fe1 C6 157.35(18) . . ?
N1 Fe1 C7 122.95(18) . . ?
N1 Fe1 P1 93.84(11) . . ?
N1 Fe1 P2 87.45(11) . . ?
P1 Fe1 P2 85.17(5) . . ?
C70 Fe2 C74 38.04(18) . . ?
C70 Fe2 P3 154.14(14) . . ?
C70 Fe2 P4 120.22(14) . . ?
C71 Fe2 C70 38.82(18) . . ?
C71 Fe2 C74 65.1(2) . . ?
C71 Fe2 P3 115.60(14) . . ?
C71 Fe2 P4 159.04(14) . . ?
C72 Fe2 C70 65.41(19) . . ?
C72 Fe2 C71 39.03(19) . . ?
C72 Fe2 C74 66.31(19) . . ?
C72 Fe2 P3 91.25(14) . . ?
C72 Fe2 P4 146.38(16) . . ?
C73 Fe2 C70 65.99(19) . . ?
C73 Fe2 C71 66.6(2) . . ?
C73 Fe2 C72 40.4(2) . . ?
C73 Fe2 C74 40.13(19) . . ?
C73 Fe2 P3 103.97(15) . . ?
C73 Fe2 P4 108.33(16) . . ?
C74 Fe2 P3 143.04(14) . . ?
C74 Fe2 P4 97.53(14) . . ?
N2 Fe2 C70 92.10(17) . . ?
N2 Fe2 C71 92.09(18) . . ?
N2 Fe2 C72 125.22(19) . . ?
N2 Fe2 C73 156.97(18) . . ?
N2 Fe2 C74 123.99(17) . . ?
N2 Fe2 P3 92.84(11) . . ?
N2 Fe2 P4 88.38(11) . . ?
P3 Fe2 P4 85.29(5) . . ?
N1 C1 Ru1 176.0(4) . . ?
N2 C2 Ru1 176.7(4) . . ?
Fe1 C3 H3 125.4 . . ?
C4 C3 Fe1 69.5(3) . . ?
C4 C3 H3 125.4 . . ?
C7 C3 Fe1 71.1(3) . . ?
C7 C3 H3 125.4 . . ?
C7 C3 C4 109.2(4) . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 71.8(3) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(5) . . ?
C5 C4 Fe1 69.5(3) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C4 C5 Fe1 71.3(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.3(5) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.6 . . ?
C5 C6 Fe1 70.1(3) . . ?
C5 C6 H6 126.6 . . ?
C5 C6 C7 106.7(4) . . ?
C7 C6 Fe1 72.3(3) . . ?
C7 C6 H6 126.6 . . ?
Fe1 C7 H7 126.3 . . ?
C3 C7 Fe1 70.7(3) . . ?
C3 C7 C6 107.4(5) . . ?
C3 C7 H7 126.3 . . ?
C6 C7 Fe1 67.5(3) . . ?
C6 C7 H7 126.3 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C9 C8 P1 109.8(3) . . ?
P1 C8 H8A 109.7 . . ?
P1 C8 H8B 109.7 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C8 C9 P2 107.9(3) . . ?
H9A C9 H9B 108.4 . . ?
P2 C9 H9A 110.1 . . ?
P2 C9 H9B 110.1 . . ?
C11 C10 C15 117.5(4) . . ?
C11 C10 P1 121.0(3) . . ?
C15 C10 P1 120.7(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 P1 120.4(4) . . ?
C21 C16 P1 121.0(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 121.5(3) . . ?
C27 C22 C23 118.7(4) . . ?
C27 C22 P2 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.4(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 119.3(3) . . ?
C33 C28 C29 117.5(4) . . ?
C33 C28 P2 122.9(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 120.6(5) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 H34 118.0 . . ?
N3 C34 H34 118.0 . . ?
N3 C34 C35 124.0(4) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 115.6(4) . . ?
C35 C36 C39 124.1(4) . . ?
C37 C36 C39 120.2(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 118.2 . . ?
N3 C38 C37 123.6(4) . . ?
N3 C38 H38 118.2 . . ?
C36 C39 C42 108.2(4) . . ?
C40 C39 C36 109.3(4) . . ?
C40 C39 C41 111.6(5) . . ?
C40 C39 C42 108.3(5) . . ?
C41 C39 C36 110.9(4) . . ?
C41 C39 C42 108.4(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43 117.9 . . ?
N4 C43 H43 117.9 . . ?
N4 C43 C44 124.1(4) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C48 123.0(4) . . ?
C46 C45 C44 116.0(4) . . ?
C46 C45 C48 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 118.1 . . ?
N4 C47 C46 123.7(4) . . ?
N4 C47 H47 118.1 . . ?
C45 C48 C50 111.8(4) . . ?
C49 C48 C45 108.9(4) . . ?
C49 C48 C50 108.9(4) . . ?
C49 C48 C51 109.5(4) . . ?
C51 C48 C45 109.1(4) . . ?
C51 C48 C50 108.6(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52 118.2 . . ?
N5 C52 H52 118.2 . . ?
N5 C52 C53 123.6(4) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 115.5(4) . . ?
C53 C54 C57 120.8(5) . . ?
C53 C54 C57A 122.8(14) . . ?
C55 C54 C57 123.7(5) . . ?
C55 C54 C57A 121.6(14) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 118.2 . . ?
N5 C56 C55 123.6(4) . . ?
N5 C56 H56 118.2 . . ?
C54 C57 C60 108.8(5) . . ?
C58 C57 C54 112.5(5) . . ?
C58 C57 C60 106.7(7) . . ?
C59 C57 C54 107.0(6) . . ?
C59 C57 C58 113.6(8) . . ?
C59 C57 C60 108.1(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 117.5 . . ?
N6 C61 H61 117.5 . . ?
N6 C61 C62 125.0(5) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(5) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C66 120.8(5) . . ?
C62 C63 C66A 115.6(10) . . ?
C64 C63 C62 114.9(4) . . ?
C64 C63 C66 124.3(5) . . ?
C64 C63 C66A 129.3(10) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(5) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 118.1 . . ?
N6 C65 C64 123.8(4) . . ?
N6 C65 H65 118.1 . . ?
C63 C66 C67 112.5(5) . . ?
C63 C66 C68 111.0(6) . . ?
C63 C66 C69 106.7(5) . . ?
C67 C66 C69 105.8(7) . . ?
C68 C66 C67 108.0(6) . . ?
C68 C66 C69 112.8(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Fe2 C70 H70 125.5 . . ?
C71 C70 Fe2 69.1(3) . . ?
C71 C70 H70 125.5 . . ?
C74 C70 Fe2 71.1(3) . . ?
C74 C70 H70 125.5 . . ?
C74 C70 C71 108.9(4) . . ?
Fe2 C71 H71 125.5 . . ?
C70 C71 Fe2 72.1(3) . . ?
C70 C71 H71 125.5 . . ?
C72 C71 Fe2 70.1(3) . . ?
C72 C71 C70 108.9(5) . . ?
C72 C71 H71 125.5 . . ?
Fe2 C72 H72 126.0 . . ?
C71 C72 Fe2 70.9(3) . . ?
C71 C72 H72 126.0 . . ?
C71 C72 C73 107.9(4) . . ?
C73 C72 Fe2 69.6(3) . . ?
C73 C72 H72 126.0 . . ?
Fe2 C73 H73 126.7 . . ?
C72 C73 Fe2 70.1(3) . . ?
C72 C73 H73 126.7 . . ?
C72 C73 C74 106.4(4) . . ?
C74 C73 Fe2 72.2(3) . . ?
C74 C73 H73 126.7 . . ?
Fe2 C74 H74 126.1 . . ?
C70 C74 Fe2 70.9(3) . . ?
C70 C74 C73 107.8(4) . . ?
C70 C74 H74 126.1 . . ?
C73 C74 Fe2 67.7(3) . . ?
C73 C74 H74 126.1 . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.9 . . ?
C76 C75 H75B 109.9 . . ?
C76 C75 P3 108.7(3) . . ?
P3 C75 H75A 109.9 . . ?
P3 C75 H75B 109.9 . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
C75 C76 P4 109.2(3) . . ?
H76A C76 H76B 108.3 . . ?
P4 C76 H76A 109.8 . . ?
P4 C76 H76B 109.8 . . ?
C78 C77 P3 120.8(3) . . ?
C82 C77 C78 118.2(4) . . ?
C82 C77 P3 120.7(3) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 120.3 . . ?
C80 C79 C78 119.3(5) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.5(5) . . ?
C82 C81 H81 119.7 . . ?
C77 C82 H82 119.7 . . ?
C81 C82 C77 120.7(5) . . ?
C81 C82 H82 119.7 . . ?
C84 C83 P3 120.5(3) . . ?
C88 C83 C84 118.7(4) . . ?
C88 C83 P3 120.4(3) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 121.0(4) . . ?
C85 C84 H84 119.5 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.8(5) . . ?
C86 C85 H85 120.6 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.3(5) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.8(5) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 C87 120.5(4) . . ?
C83 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 P4 119.5(3) . . ?
C94 C89 C90 118.8(4) . . ?
C94 C89 P4 121.6(3) . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 121.1(5) . . ?
C91 C90 H90 119.5 . . ?
C90 C91 H91 120.2 . . ?
C92 C91 C90 119.5(5) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 C91 119.6(5) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 121.0(5) . . ?
C94 C93 H93 119.5 . . ?
C89 C94 C93 119.9(5) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C96 C95 P4 123.5(4) . . ?
C100 C95 C96 116.9(5) . . ?
C100 C95 P4 119.5(4) . . ?
C95 C96 H96 118.7 . . ?
C95 C96 C97 122.6(5) . . ?
C97 C96 H96 118.7 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0(6) . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.5 . . ?
C97 C98 C99 119.0(6) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 H99 120.1 . . ?
C98 C99 C100 119.7(6) . . ?
C100 C99 H99 120.1 . . ?
C95 C100 C99 121.7(6) . . ?
C95 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
C1 N1 Fe1 173.7(3) . . ?
C2 N2 Fe2 173.8(3) . . ?
C34 N3 Ru1 122.9(3) . . ?
C34 N3 C38 115.5(4) . . ?
C38 N3 Ru1 121.0(3) . . ?
C43 N4 Ru1 123.3(3) . . ?
C43 N4 C47 115.1(4) . . ?
C47 N4 Ru1 120.8(3) . . ?
C52 N5 Ru1 119.1(3) . . ?
C56 N5 Ru1 125.5(3) . . ?
C56 N5 C52 115.4(4) . . ?
C61 N6 Ru1 118.8(3) . . ?
C65 N6 Ru1 126.4(3) . . ?
C65 N6 C61 114.8(4) . . ?
C8 P1 Fe1 110.59(15) . . ?
C10 P1 Fe1 114.23(15) . . ?
C10 P1 C8 104.5(2) . . ?
C10 P1 C16 100.3(2) . . ?
C16 P1 Fe1 120.66(15) . . ?
C16 P1 C8 104.9(2) . . ?
C9 P2 Fe1 105.96(15) . . ?
C22 P2 Fe1 117.78(15) . . ?
C22 P2 C9 104.7(2) . . ?
C22 P2 C28 100.12(19) . . ?
C28 P2 Fe1 121.55(15) . . ?
C28 P2 C9 105.0(2) . . ?
C75 P3 Fe2 110.90(14) . . ?
C77 P3 Fe2 115.46(14) . . ?
C77 P3 C75 103.8(2) . . ?
C83 P3 Fe2 119.75(14) . . ?
C83 P3 C75 104.7(2) . . ?
C83 P3 C77 100.46(19) . . ?
C76 P4 Fe2 106.03(15) . . ?
C76 P4 C95 104.7(2) . . ?
C89 P4 Fe2 119.40(15) . . ?
C89 P4 C76 103.1(2) . . ?
C89 P4 C95 101.2(2) . . ?
C95 P4 Fe2 120.28(14) . . ?
F1 P5 F2 90.22(16) . . ?
F1 P5 F3 90.79(17) . . ?
F1 P5 F4 89.83(16) . . ?
F1 P5 F5 90.67(16) . . ?
F1 P5 F6 179.17(18) . . ?
F2 P5 F3 90.12(16) . . ?
F2 P5 F4 90.58(16) . . ?
F2 P5 F5 179.10(19) . . ?
F2 P5 F6 89.11(15) . . ?
F3 P5 F4 179.06(17) . . ?
F3 P5 F5 89.98(16) . . ?
F3 P5 F6 89.69(15) . . ?
F5 P5 F4 89.31(15) . . ?
F5 P5 F6 90.00(16) . . ?
F6 P5 F4 89.70(16) . . ?
F7 P6 F9 90.5(3) . . ?
F7 P6 F11 89.5(2) . . ?
F7 P6 F12 89.7(3) . . ?
F8 P6 F7 89.7(3) . . ?
F8 P6 F9 90.9(2) . . ?
F8 P6 F10 90.4(2) . . ?
F8 P6 F11 89.9(2) . . ?
F8 P6 F12 179.1(3) . . ?
F9 P6 F11 179.2(2) . . ?
F10 P6 F7 179.8(3) . . ?
F10 P6 F9 89.7(3) . . ?
F10 P6 F11 90.3(2) . . ?
F10 P6 F12 90.2(2) . . ?
F12 P6 F9 89.7(2) . . ?
F12 P6 F11 89.5(2) . . ?
C54 C57A C60A 111(2) . . ?
C58A C57A C54 113(2) . . ?
C58A C57A C60A 104(2) . . ?
C59A C57A C54 110(2) . . ?
C59A C57A C58A 110(2) . . ?
C59A C57A C60A 107(2) . . ?
C57A C58A H58D 111.2 . . ?
C57A C58A H58E 108.0 . . ?
C57A C58A H58F 109.2 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C63 C66A C67A 105.4(16) . . ?
C63 C66A C68A 109.1(19) . . ?
C63 C66A C69A 109.7(18) . . ?
C67A C66A C69A 109.5(19) . . ?
C68A C66A C67A 114(2) . . ?
C68A C66A C69A 108.7(19) . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C66A C69A H69D 107.6 . . ?
C66A C69A H69E 107.5 . . ?
C66A C69A H69F 113.2 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.4 . . ?
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
Ru1 C1 2.036(4) . ?
Ru1 C2 2.042(4) . ?
Ru1 N3 2.107(4) . ?
Ru1 N4 2.091(3) . ?
Ru1 N5 2.097(4) . ?
Ru1 N6 2.105(4) . ?
Fe1 C3 2.114(5) . ?
Fe1 C4 2.084(5) . ?
Fe1 C5 2.061(5) . ?
Fe1 C6 2.055(5) . ?
Fe1 C7 2.119(5) . ?
Fe1 N1 1.937(4) . ?
Fe1 P1 2.1970(13) . ?
Fe1 P2 2.2041(13) . ?
Fe2 C70 2.121(5) . ?
Fe2 C71 2.082(5) . ?
Fe2 C72 2.072(5) . ?
Fe2 C73 2.065(5) . ?
Fe2 C74 2.124(5) . ?
Fe2 N2 1.931(4) . ?
Fe2 P3 2.1962(13) . ?
Fe2 P4 2.2036(13) . ?
C1 N1 1.161(5) . ?
C2 N2 1.157(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.390(7) . ?
C3 C7 1.387(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.391(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.413(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.433(7) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.537(6) . ?
C8 P1 1.856(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 P2 1.842(4) . ?
C10 C11 1.383(6) . ?
C10 C15 1.405(6) . ?
C10 P1 1.829(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(6) . ?
C16 C21 1.405(7) . ?
C16 P1 1.830(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(6) . ?
C22 C27 1.386(6) . ?
C22 P2 1.830(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(6) . ?
C28 C33 1.380(6) . ?
C28 P2 1.837(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C34 N3 1.344(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(6) . ?
C36 C37 1.397(6) . ?
C36 C39 1.541(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C38 N3 1.360(5) . ?
C39 C40 1.522(7) . ?
C39 C41 1.524(7) . ?
C39 C42 1.550(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.381(6) . ?
C43 N4 1.353(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.403(6) . ?
C45 C46 1.382(6) . ?
C45 C48 1.538(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(6) . ?
C47 H47 0.9300 . ?
C47 N4 1.359(5) . ?
C48 C49 1.531(7) . ?
C48 C50 1.546(7) . ?
C48 C51 1.534(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.379(7) . ?
C52 N5 1.360(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(7) . ?
C54 C55 1.392(6) . ?
C54 C57 1.523(7) . ?
C54 C57A 1.527(19) . ?
C55 H55 0.9300 . ?
C55 C56 1.405(6) . ?
C56 H56 0.9300 . ?
C56 N5 1.337(5) . ?
C57 C58 1.519(10) . ?
C57 C59 1.513(10) . ?
C57 C60 1.537(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.364(7) . ?
C61 N6 1.361(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.417(7) . ?
C63 C64 1.375(7) . ?
C63 C66 1.519(7) . ?
C63 C66A 1.523(18) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(6) . ?
C65 H65 0.9300 . ?
C65 N6 1.331(6) . ?
C66 C67 1.531(9) . ?
C66 C68 1.527(9) . ?
C66 C69 1.541(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.397(7) . ?
C70 C74 1.384(7) . ?
C71 H71 0.9800 . ?
C71 C72 1.388(7) . ?
C72 H72 0.9800 . ?
C72 C73 1.428(7) . ?
C73 H73 0.9800 . ?
C73 C74 1.438(7) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.531(6) . ?
C75 P3 1.870(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 P4 1.834(4) . ?
C77 C78 1.402(6) . ?
C77 C82 1.398(6) . ?
C77 P3 1.841(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.390(6) . ?
C79 H79 0.9300 . ?
C79 C80 1.386(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.370(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.376(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.411(6) . ?
C83 C88 1.385(6) . ?
C83 P3 1.837(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.384(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.390(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.374(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.393(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.384(6) . ?
C89 C94 1.382(6) . ?
C89 P4 1.832(4) . ?
C90 H90 0.9300 . ?
C90 C91 1.388(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.378(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.371(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.386(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.368(6) . ?
C95 C100 1.359(7) . ?
C95 P4 1.838(4) . ?
C96 H96 0.9300 . ?
C96 C97 1.391(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.346(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.386(9) . ?
C99 H99 0.9300 . ?
C99 C100 1.400(8) . ?
C100 H100 0.9300 . ?
P5 F1 1.590(3) . ?
P5 F2 1.596(3) . ?
P5 F3 1.598(3) . ?
P5 F4 1.612(3) . ?
P5 F5 1.601(3) . ?
P5 F6 1.611(3) . ?
P6 F7 1.594(4) . ?
P6 F8 1.581(4) . ?
P6 F9 1.604(4) . ?
P6 F10 1.589(4) . ?
P6 F11 1.611(4) . ?
P6 F12 1.604(4) . ?
C57A C58A 1.52(2) . ?
C57A C59A 1.52(2) . ?
C57A C60A 1.54(2) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9603 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C66A C67A 1.531(18) . ?
C66A C68A 1.530(18) . ?
C66A C69A 1.548(19) . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9603 . ?
C69A H69F 0.9601 . ?
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 0.547 0.000 0.500 1062.2 318.2 ?
2 -0.298 0.500 0.000 1062.2 318.2 ?
