#------------------------------------------------------------------------------
#$Date: 2023-10-22 01:49:14 +0300 (Sun, 22 Oct 2023) $
#$Revision: 287072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714285.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_7714285
loop_
_publ_author_name
'Chen, Zeng'
'xu, qingdou'
'Liu, Xiao-Lin'
'Hu, Shengmin'
'Wu, Xintao'
'Sheng, Tianlu'
_publ_section_title
;
 Different delocalized range in mixed valence cyanidometal-bridged
 Fe-Ru-Fe complexes controlled by terminal ligand substitution
 modification
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02208K
_journal_year                    2023
_chemical_formula_moiety         'C88 H86 Fe2 N6 O4 P4 Ru, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C92 H92 B4 F16 Fe2 N8 O4 P4 Ru'
_chemical_formula_weight         2057.62
_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     dual
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.436(2)
_cell_angle_beta                 78.481(2)
_cell_angle_gamma                76.674(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2053(3)
_cell_length_b                   15.3072(3)
_cell_length_c                   23.6959(6)
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.9540
_cell_measurement_theta_min      2.8280
_cell_volume                     4892.96(19)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45646
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.590
_exptl_absorpt_coefficient_mu    3.320
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         16470
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0692
_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)+(0.1130P)²+9.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12514
_reflns_number_total             16470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02208k2.cif
_cod_data_source_block           a_pl
_cod_original_cell_volume        4893.0(2)
_cod_database_code               7714285
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.733
_shelx_estimated_absorpt_t_min   0.733
_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
 O2-C76
 1.43 with sigma of 0.01
 B05T-F02S
 1.38 with sigma of 0.01
 B05T-F02P
 1.38 with sigma of 0.01
 B05T-F03Q
 1.38 with sigma of 0.01
 C76-C73
 2.26 with sigma of 0.01
 C73-C76
 2.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F02P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F03Q) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F02S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B05T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C39(H39A,H39B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C68(H68), C80(H80), C46(H46), C17(H17), C55(H55), C30(H30),
 C66(H66), C42(H42), C18(H18), C38(H38), C34(H34), C78(H78), C63(H63), C54(H54),
  C61(H61), C21(H21), C84(H84), C27(H27), C83(H83), C7(H7), C65(H65), C60(H60),
 C69(H69), C81(H81), C87(H87), C3(H3), C43(H43), C32(H32), C86(H86), C11(H11),
 C50(H50), C57(H57), C33(H33), C19(H19), C20(H20), C6(H6), C36(H36), C44(H44),
 C45(H45), C25(H25), C56(H56), C5(H5), C49(H49), C23(H23), C29(H29), C4(H4),
 C31(H31), C52(H52), C77(H77), C14(H14), C37(H37), C51(H51), C26(H26), C48(H48),
  C62(H62), C35(H35), C12(H12), C15(H15), C24(H24), C13(H13), C58(H58),
 C71(H71), C72(H72), C74(H74), C75(H75)
5.c Fitted hexagon refined as free rotating group:
 N4(C71,C72,C73,C74,C75)
5.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C88(H88A,H88B,H88C), C70(H70A,H70B,H70C), C6AA(H6AA,H6AB,
 H6AC), C4AA(H4AA,H4AB,H4AC), C76(H76A,H76B,H76C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru -0.20469(3) 0.23428(3) 0.28306(2) 0.03017(14) Uani 1 1 d . . . . .
Fe1 Fe -0.42517(5) 0.06366(5) 0.22042(3) 0.02454(18) Uani 1 1 d . . . . .
Fe2 Fe 0.01144(5) 0.39950(5) 0.35216(4) 0.0308(2) Uani 1 1 d . . . . .
P1 P -0.37954(9) -0.06239(8) 0.27725(6) 0.0283(3) Uani 1 1 d . . . . .
P3 P -0.08647(10) 0.53248(9) 0.33443(8) 0.0408(4) Uani 1 1 d . . . . .
P2 P -0.30351(9) -0.00202(9) 0.15357(6) 0.0307(3) Uani 1 1 d . . . . .
P4 P 0.10329(11) 0.43181(10) 0.26641(8) 0.0494(4) Uani 1 1 d . . . . .
N2 N -0.1248(3) 0.3102(3) 0.30589(18) 0.0295(9) Uani 1 1 d . . . . .
O4 O -0.5407(3) 0.3037(3) 0.49569(19) 0.0533(11) Uani 1 1 d . . . . .
O3 O 0.0210(3) -0.0577(3) 0.4456(2) 0.0633(14) Uani 1 1 d . . . . .
O1 O -0.4146(3) 0.5760(3) 0.1472(2) 0.0585(12) Uani 1 1 d . . . . .
N6 N -0.3165(3) 0.2635(3) 0.35407(18) 0.0270(9) Uani 1 1 d . . . . .
N3 N -0.2772(3) 0.3470(3) 0.23619(19) 0.0366(11) Uani 1 1 d . . . . .
N5 N -0.1270(3) 0.1272(3) 0.3323(2) 0.0335(10) Uani 1 1 d . . . . .
C2 C -0.0732(3) 0.3465(3) 0.3217(2) 0.0275(11) Uani 1 1 d . . . . .
N1 N -0.2843(3) 0.1577(3) 0.25931(18) 0.0305(10) Uani 1 1 d . . . . .
C64 C 0.1698(5) 0.3598(5) 0.1599(3) 0.0561(17) Uani 1 1 d . . . . .
H64 H 0.158545 0.420362 0.143048 0.067 Uiso 1 1 calc R . . . .
C68 C -0.3454(4) 0.5042(4) 0.2271(3) 0.0393(13) Uani 1 1 d . . . . .
H68 H -0.360721 0.560482 0.243163 0.047 Uiso 1 1 calc R . . . .
C80 C 0.0244(4) 0.0592(4) 0.3660(3) 0.0457(16) Uani 1 1 d . . . . .
H80 H 0.092805 0.056280 0.362520 0.055 Uiso 1 1 calc R . . . .
C46 C -0.2537(4) 0.4811(3) 0.4033(2) 0.0304(11) Uani 1 1 d . . . . .
H46 H -0.209798 0.431639 0.419126 0.037 Uiso 1 1 calc R . . . .
C17 C -0.3205(4) -0.1109(4) 0.3854(2) 0.0362(12) Uani 1 1 d . . . . .
H17 H -0.284095 -0.165364 0.369914 0.043 Uiso 1 1 calc R . . . .
C85 C -0.4716(4) 0.2925(4) 0.4478(3) 0.0390(14) Uani 1 1 d . . . . .
C55 C 0.3993(5) 0.4278(5) 0.2487(3) 0.064(2) Uani 1 1 d . . . . .
H55 H 0.458430 0.397888 0.226435 0.077 Uiso 1 1 calc R . . . .
C30 C -0.1112(5) 0.0989(5) 0.0240(3) 0.0548(17) Uani 1 1 d . . . . .
H30 H -0.050949 0.075696 -0.000055 0.066 Uiso 1 1 calc R . . . .
C66 C -0.3449(4) 0.4159(4) 0.1513(3) 0.0466(15) Uani 1 1 d . . . . .
H66 H -0.359470 0.409260 0.114830 0.056 Uiso 1 1 calc R . . . .
C41 C -0.2173(4) 0.5408(3) 0.3592(2) 0.0309(11) Uani 1 1 d . . . . .
C42 C -0.2826(4) 0.6125(4) 0.3368(3) 0.0377(13) Uani 1 1 d . . . . .
H42 H -0.258422 0.654050 0.307109 0.045 Uiso 1 1 calc R . . . .
C18 C -0.3212(4) -0.0984(4) 0.4417(3) 0.0391(13) Uani 1 1 d . . . . .
H18 H -0.284884 -0.144089 0.464845 0.047 Uiso 1 1 calc R . . . .
C38 C -0.0137(4) 0.3278(4) 0.4352(3) 0.0404(13) Uani 1 1 d . . . . .
H38 H -0.069310 0.302148 0.450664 0.048 Uiso 1 1 calc R . . . .
C34 C -0.0055(4) 0.4150(4) 0.4407(3) 0.0473(15) Uani 1 1 d . . . . .
H34 H -0.054944 0.459076 0.460534 0.057 Uiso 1 1 calc R . . . .
C78 C -0.1226(4) 0.0099(4) 0.4098(3) 0.0486(16) Uani 1 1 d . . . . .
H78 H -0.156772 -0.027940 0.437368 0.058 Uiso 1 1 calc R . . . .
C63 C 0.2152(5) 0.2908(6) 0.1257(3) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.235716 0.303968 0.085386 0.077 Uiso 1 1 calc R . . . .
C54 C 0.3102(4) 0.4077(4) 0.2441(3) 0.0497(16) Uani 1 1 d . . . . .
H54 H 0.310325 0.359101 0.222972 0.060 Uiso 1 1 calc R . . . .
C28 C -0.2438(4) 0.0741(4) 0.1008(2) 0.0343(12) Uani 1 1 d . . . . .
C61 C 0.2015(4) 0.1834(5) 0.2085(3) 0.0491(16) Uani 1 1 d . . . . .
H61 H 0.212468 0.122675 0.225043 0.059 Uiso 1 1 calc R . . . .
C67 C -0.3684(4) 0.4990(4) 0.1730(3) 0.0456(15) Uani 1 1 d . . . . .
C21 C -0.4272(3) 0.0351(3) 0.3743(2) 0.0261(10) Uani 1 1 d . . . . .
H21 H -0.463887 0.081058 0.351447 0.031 Uiso 1 1 calc R . . . .
C84 C -0.3743(4) 0.2721(3) 0.4557(2) 0.0354(12) Uani 1 1 d . . . . .
H84 H -0.358860 0.267547 0.493313 0.042 Uiso 1 1 calc R . . . .
C27 C -0.2841(6) -0.1720(5) 0.1140(3) 0.064(2) Uani 1 1 d . . . . .
H27 H -0.240324 -0.195038 0.140515 0.076 Uiso 1 1 calc R . . . .
C83 C -0.3011(4) 0.2587(3) 0.4087(2) 0.0293(11) Uani 1 1 d . . . . .
H83 H -0.235097 0.245222 0.414983 0.035 Uiso 1 1 calc R . . . .
C7 C -0.5519(4) 0.0379(4) 0.1999(2) 0.0338(12) Uani 1 1 d . . . . .
H7 H -0.555218 -0.018385 0.188488 0.041 Uiso 1 1 calc R . . . .
C79 C -0.0220(4) 0.0041(4) 0.4071(3) 0.0501(17) Uani 1 1 d . . . . .
C65 C -0.2987(4) 0.3414(4) 0.1844(2) 0.0401(14) Uani 1 1 d . . . . .
H65 H -0.281997 0.284164 0.169411 0.048 Uiso 1 1 calc R . . . .
C60 C 0.1566(4) 0.2521(4) 0.2431(3) 0.0412(14) Uani 1 1 d . . . . .
H60 H 0.136579 0.238779 0.283386 0.049 Uiso 1 1 calc R . . . .
C8 C -0.2570(4) -0.1238(4) 0.2456(3) 0.0372(13) Uani 1 1 d . . . . .
H8A H -0.214338 -0.138656 0.275389 0.045 Uiso 1 1 calc R . . . .
H8B H -0.262688 -0.181077 0.232787 0.045 Uiso 1 1 calc R . . . .
C16 C -0.3735(3) -0.0432(3) 0.3501(2) 0.0296(11) Uani 1 1 d . . . . .
C69 C -0.3014(4) 0.4292(4) 0.2563(2) 0.0371(13) Uani 1 1 d . . . . .
H69 H -0.286803 0.434576 0.292961 0.045 Uiso 1 1 calc R . . . .
C81 C -0.0299(4) 0.1187(4) 0.3297(3) 0.0417(14) Uani 1 1 d . . . . .
H81 H 0.003264 0.156161 0.301213 0.050 Uiso 1 1 calc R . . . .
C87 C -0.4114(4) 0.2834(3) 0.3478(2) 0.0310(11) Uani 1 1 d . . . . .
H87 H -0.425264 0.286660 0.309845 0.037 Uiso 1 1 calc R . . . .
C9 C -0.2102(4) -0.0675(4) 0.1943(2) 0.0342(12) Uani 1 1 d . . . . .
H9A H -0.159900 -0.107729 0.168672 0.041 Uiso 1 1 calc R . . . .
H9B H -0.177348 -0.026295 0.208294 0.041 Uiso 1 1 calc R . . . .
C3 C -0.5244(4) 0.1110(4) 0.1627(2) 0.0348(12) Uani 1 1 d . . . . .
H3 H -0.506063 0.112562 0.121860 0.042 Uiso 1 1 calc R . . . .
C43 C -0.3821(4) 0.6241(4) 0.3571(3) 0.0438(14) Uani 1 1 d . . . . .
H43 H -0.426126 0.673330 0.341211 0.053 Uiso 1 1 calc R . . . .
C32 C -0.2416(5) 0.2207(4) 0.0506(3) 0.0544(17) Uani 1 1 d . . . . .
H32 H -0.271731 0.282744 0.045534 0.065 Uiso 1 1 calc R . . . .
C86 C -0.4897(4) 0.2992(3) 0.3926(3) 0.0354(13) Uani 1 1 d . . . . .
H86 H -0.555226 0.314522 0.385350 0.043 Uiso 1 1 calc R . . . .
C11 C -0.4615(5) -0.1926(4) 0.2434(3) 0.0486(15) Uani 1 1 d . . . . .
H11 H -0.414304 -0.190893 0.208893 0.058 Uiso 1 1 calc R . . . .
C50 C -0.0578(7) 0.7628(8) 0.4261(8) 0.132(6) Uani 1 1 d . . . . .
H50 H -0.045624 0.805501 0.447982 0.158 Uiso 1 1 calc R . . . .
C57 C 0.3180(7) 0.5349(7) 0.3147(5) 0.112(4) Uani 1 1 d . . . . .
H57 H 0.319994 0.576623 0.340604 0.135 Uiso 1 1 calc R . . . .
C33 C -0.2870(4) 0.1645(4) 0.0923(3) 0.0446(14) Uani 1 1 d . . . . .
H33 H -0.348258 0.188094 0.115315 0.053 Uiso 1 1 calc R . . . .
C47 C -0.0700(4) 0.6299(4) 0.3670(5) 0.078(3) Uani 1 1 d . . . . .
C19 C -0.3743(4) -0.0199(4) 0.4651(2) 0.0361(12) Uani 1 1 d . . . . .
H19 H -0.374332 -0.011531 0.504087 0.043 Uiso 1 1 calc R . . . .
C20 C -0.4276(4) 0.0467(4) 0.4311(2) 0.0326(12) Uani 1 1 d . . . . .
H20 H -0.464490 0.100616 0.447055 0.039 Uiso 1 1 calc R . . . .
C6 C -0.5737(3) 0.0634(3) 0.2574(2) 0.0308(11) Uani 1 1 d . . . . .
H6 H -0.594261 0.027186 0.291313 0.037 Uiso 1 1 calc R . . . .
C36 C 0.1376(4) 0.3439(4) 0.3882(3) 0.0471(16) Uani 1 1 d . . . . .
H36 H 0.202244 0.331738 0.366340 0.056 Uiso 1 1 calc R . . . .
C44 C -0.4186(4) 0.5643(4) 0.4007(3) 0.0426(14) Uani 1 1 d . . . . .
H44 H -0.487309 0.571782 0.414212 0.051 Uiso 1 1 calc R . . . .
C45 C -0.3538(4) 0.4938(4) 0.4242(3) 0.0385(13) Uani 1 1 d . . . . .
H45 H -0.378053 0.453695 0.454844 0.046 Uiso 1 1 calc R . . . .
C25 C -0.3644(7) -0.1977(9) 0.0400(5) 0.108(4) Uani 1 1 d . . . . .
H25 H -0.377647 -0.238030 0.016801 0.129 Uiso 1 1 calc R . . . .
C1 C -0.3360(3) 0.1207(3) 0.2442(2) 0.0252(10) Uani 1 1 d . . . . .
C56 C 0.4031(6) 0.4896(6) 0.2846(4) 0.092(3) Uani 1 1 d . . . . .
H56 H 0.464553 0.500791 0.288390 0.111 Uiso 1 1 calc R . . . .
C82 C 0.1265(5) -0.0680(5) 0.4414(4) 0.070(2) Uani 1 1 d . . . . .
H82A H 0.160062 -0.087960 0.403491 0.106 Uiso 1 1 calc GR . . . .
H82B H 0.149190 -0.112928 0.471891 0.106 Uiso 1 1 calc GR . . . .
H82C H 0.141172 -0.010090 0.445866 0.106 Uiso 1 1 calc GR . . . .
C5 C -0.5593(3) 0.1517(3) 0.2551(2) 0.0327(12) Uani 1 1 d . . . . .
H5 H -0.568490 0.185506 0.287317 0.039 Uiso 1 1 calc R . . . .
C49 C -0.1095(7) 0.7087(5) 0.4569(5) 0.088(3) Uani 1 1 d . . . . .
H49 H -0.140912 0.715808 0.495853 0.105 Uiso 1 1 calc R . . . .
C23 C -0.3859(5) -0.0492(6) 0.0684(4) 0.081(3) Uani 1 1 d . . . . .
H23 H -0.414723 0.013338 0.064675 0.097 Uiso 1 1 calc R . . . .
C88 C -0.6422(5) 0.3299(5) 0.4886(3) 0.063(2) Uani 1 1 d . . . . .
H88A H -0.652803 0.388148 0.465522 0.095 Uiso 1 1 calc GR . . . .
H88B H -0.684433 0.335085 0.526696 0.095 Uiso 1 1 calc GR . . . .
H88C H -0.658284 0.284284 0.468919 0.095 Uiso 1 1 calc GR . . . .
C29 C -0.1541(4) 0.0412(4) 0.0662(3) 0.0485(15) Uani 1 1 d . . . . .
H29 H -0.122546 -0.020395 0.071563 0.058 Uiso 1 1 calc R . . . .
C53 C 0.2223(5) 0.4573(4) 0.2699(4) 0.071(2) Uani 1 1 d . . . . .
C4 C -0.5289(4) 0.1818(4) 0.1967(2) 0.0328(12) Uani 1 1 d . . . . .
H4 H -0.514208 0.239113 0.182739 0.039 Uiso 1 1 calc R . . . .
C31 C -0.1533(5) 0.1881(5) 0.0162(3) 0.0534(16) Uani 1 1 d . . . . .
H31 H -0.122400 0.227026 -0.012339 0.064 Uiso 1 1 calc R . . . .
C52 C -0.0222(7) 0.6925(6) 0.3386(6) 0.117(4) Uani 1 1 d . U . . .
H52 H 0.008611 0.687289 0.299406 0.140 Uiso 1 1 calc R . . . .
C77 C -0.1713(4) 0.0713(3) 0.3718(3) 0.0378(14) Uani 1 1 d . . . . .
H77 H -0.239403 0.074287 0.373688 0.045 Uiso 1 1 calc R . . . .
C14 C -0.5982(4) -0.1989(4) 0.3442(3) 0.0502(17) Uani 1 1 d . . . . .
H14 H -0.644377 -0.202591 0.379026 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0742(4) 0.2845(4) 0.4030(3) 0.0395(13) Uani 1 1 d . . . . .
H37 H 0.088351 0.224234 0.392927 0.047 Uiso 1 1 calc R . . . .
C70 C -0.4401(7) 0.5707(6) 0.0923(3) 0.083(3) Uani 1 1 d . . . . .
H70A H -0.380416 0.548373 0.064946 0.124 Uiso 1 1 calc GR . . . .
H70B H -0.472099 0.630737 0.077477 0.124 Uiso 1 1 calc GR . . . .
H70C H -0.485097 0.529440 0.096966 0.124 Uiso 1 1 calc GR . . . .
C22 C -0.3264(4) -0.0808(4) 0.1090(3) 0.0438(15) Uani 1 1 d . . . . .
C51 C -0.0168(7) 0.7723(7) 0.3693(8) 0.153(7) Uani 1 1 d . . . . .
H51 H 0.011192 0.821815 0.351136 0.183 Uiso 1 1 calc R . . . .
C39 C -0.0706(6) 0.5555(5) 0.2570(4) 0.081(3) Uani 1 1 d . . . . .
H39A H -0.107630 0.519652 0.241341 0.097 Uiso 1 1 calc R . . . .
H39B H -0.097820 0.620083 0.247196 0.097 Uiso 1 1 calc R . . . .
C26 C -0.3061(8) -0.2296(6) 0.0801(4) 0.086(3) Uani 1 1 d . . . . .
H26 H -0.279674 -0.292435 0.085169 0.104 Uiso 1 1 calc R . . . .
C48 C -0.1135(6) 0.6384(5) 0.4260(5) 0.086(3) Uani 1 1 d . . . . .
H48 H -0.147451 0.593414 0.445653 0.104 Uiso 1 1 calc R . . . .
C59 C 0.1404(4) 0.3413(4) 0.2189(3) 0.0415(14) Uani 1 1 d . . . . .
C62 C 0.2310(4) 0.2028(6) 0.1493(3) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.261896 0.155341 0.125392 0.073 Uiso 1 1 calc R . . . .
C35 C 0.0876(4) 0.4270(4) 0.4121(3) 0.0525(18) Uani 1 1 d . . . . .
H35 H 0.112701 0.480159 0.409130 0.063 Uiso 1 1 calc R . . . .
C12 C -0.5302(5) -0.2457(4) 0.2491(3) 0.0515(16) Uani 1 1 d . . . . .
H12 H -0.529907 -0.280613 0.218745 0.062 Uiso 1 1 calc R . . . .
C15 C -0.5305(4) -0.1450(3) 0.3386(3) 0.0417(14) Uani 1 1 d . . . . .
H15 H -0.531172 -0.110166 0.369114 0.050 Uiso 1 1 calc R . . . .
C24 C -0.4053(6) -0.1054(8) 0.0328(5) 0.106(4) Uani 1 1 d . . . . .
H24 H -0.445253 -0.081906 0.004260 0.128 Uiso 1 1 calc R . . . .
C40 C 0.0379(6) 0.5326(6) 0.2289(4) 0.106(4) Uani 1 1 d . . . . .
H40A H 0.068691 0.583986 0.229904 0.127 Uiso 1 1 calc R . . . .
H40B H 0.043059 0.522322 0.187854 0.127 Uiso 1 1 calc R . . . .
C13 C -0.5988(5) -0.2479(4) 0.2988(4) 0.0565(19) Uani 1 1 d . . . . .
H13 H -0.647096 -0.283086 0.302223 0.068 Uiso 1 1 calc R . . . .
C58 C 0.2279(6) 0.5205(6) 0.3078(5) 0.099(4) Uani 1 1 d . . . . .
H58 H 0.169034 0.553242 0.328653 0.119 Uiso 1 1 calc R . . . .
C10 C -0.4608(4) -0.1419(3) 0.2877(2) 0.0339(12) Uani 1 1 d . . . . .
F00F F -0.2166(2) 0.8777(2) 0.55171(13) 0.0388(7) Uani 1 1 d . . . . .
F00O F -0.3410(2) 0.8226(2) 0.61043(15) 0.0467(8) Uani 1 1 d . . . . .
F00Q F -0.2339(2) 0.8744(2) 0.64958(13) 0.0392(7) Uani 1 1 d . . . . .
F017 F -0.3437(2) 0.9725(2) 0.60227(13) 0.0398(7) Uani 1 1 d . . . . .
B019 B -0.2845(4) 0.8872(4) 0.6029(3) 0.0295(13) Uani 1 1 d . . . . .
F00I F 0.3335(3) 0.6173(3) 0.43668(19) 0.0654(11) Uani 1 1 d . . . . .
F00V F 0.2097(3) 0.7011(3) 0.39242(18) 0.0693(11) Uani 1 1 d . . . . .
F01D F 0.1848(3) 0.5775(3) 0.45706(19) 0.0801(14) Uani 1 1 d . . . . .
F02V F 0.2032(3) 0.7054(3) 0.48788(17) 0.0612(10) Uani 1 1 d . . . . .
B040 B 0.2327(5) 0.6483(6) 0.4424(3) 0.052(2) Uani 1 1 d . . . . .
F00M F -0.3941(3) 0.6324(3) -0.03886(18) 0.0712(11) Uani 1 1 d . . . . .
F00S F -0.5001(4) 0.7628(3) -0.0500(2) 0.0848(14) Uani 1 1 d . . . . .
F00Y F -0.5550(4) 0.6341(4) -0.0151(3) 0.111(2) Uani 1 1 d . . . . .
F018 F -0.4876(6) 0.6535(4) -0.1079(2) 0.129(3) Uani 1 1 d . . . . .
B01X B -0.4834(6) 0.6686(6) -0.0526(4) 0.057(2) Uani 1 1 d . . . . .
F02P F 0.0786(6) 0.6962(5) 0.1194(4) 0.202(5) Uani 1 1 d D U . . .
F02S F -0.0227(5) 0.8216(4) 0.0972(3) 0.147(3) Uani 1 1 d D U . . .
F03Q F -0.0665(6) 0.7368(4) 0.1739(4) 0.196(5) Uani 1 1 d D U . . .
B05T B 0.0113(7) 0.7647(7) 0.1403(5) 0.105(4) Uani 1 1 d D U . . .
N15 N 0.0903(10) 0.5092(10) -0.1289(6) 0.167(5) Uani 1 1 d . . . . .
C5AA C 0.0784(10) 0.4639(12) -0.0891(6) 0.143(6) Uani 1 1 d . . . . .
C6AA C 0.0594(11) 0.3950(12) -0.0390(7) 0.176(7) Uani 1 1 d . . . . .
H6AA H 0.073161 0.335256 -0.053197 0.264 Uiso 1 1 calc GR . . . .
H6AB H -0.009423 0.410319 -0.020065 0.264 Uiso 1 1 calc GR . . . .
H6AC H 0.102252 0.394720 -0.011282 0.264 Uiso 1 1 calc GR . . . .
N22 N 0.1857(11) 0.5209(14) 0.0082(10) 0.223(9) Uani 1 1 d . . . . .
C3AA C 0.2323(11) 0.5398(10) 0.0423(9) 0.145(7) Uani 1 1 d . . . . .
C4AA C 0.2902(9) 0.5615(8) 0.0859(7) 0.134(5) Uani 1 1 d . . . . .
H4AA H 0.343850 0.589831 0.064770 0.201 Uiso 1 1 calc GR . . . .
H4AB H 0.317471 0.505677 0.107731 0.201 Uiso 1 1 calc GR . . . .
H4AC H 0.245944 0.602880 0.112608 0.201 Uiso 1 1 calc GR . . . .
N4 N -0.0987(2) 0.2024(3) 0.21107(15) 0.0551(15) Uani 1 1 d . . . A 1
C71 C -0.0623(3) 0.1124(3) 0.2009(2) 0.079(3) Uani 1 1 d G . . A 1
H71 H -0.082553 0.066223 0.228290 0.095 Uiso 1 1 calc R . . A 1
C72 C 0.0037(3) 0.0900(4) 0.1505(3) 0.109(4) Uani 1 1 d G . . A 1
H72 H 0.028581 0.028493 0.143565 0.130 Uiso 1 1 calc R . . A 1
C73 C 0.0333(3) 0.1575(5) 0.11042(18) 0.102(3) Uani 1 1 d DG U . A 1
C74 C -0.0031(3) 0.2475(5) 0.12062(17) 0.116(5) Uani 1 1 d G . . A 1
H74 H 0.017097 0.293688 0.093197 0.140 Uiso 1 1 calc R . . A 1
C75 C -0.0691(3) 0.2699(3) 0.1709(2) 0.077(3) Uani 1 1 d G . . A 1
H75 H -0.094036 0.331420 0.177923 0.093 Uiso 1 1 calc R . . A 1
F19 F 0.0308(13) 0.8243(15) 0.1630(9) 0.355(9) Uani 1 1 d . U . . .
O2 O 0.1069(7) 0.0999(7) 0.0645(4) 0.158(3) Uani 1 1 d D U . . .
C76 C 0.1234(8) 0.1709(10) 0.0235(4) 0.228(12) Uani 1 1 d D . . . .
H76A H 0.082642 0.175700 -0.006087 0.342 Uiso 1 1 calc GR . . . .
H76B H 0.192871 0.159933 0.005330 0.342 Uiso 1 1 calc GR . . . .
H76C H 0.106329 0.227168 0.042275 0.342 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2670 2.5520 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5930 '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
N2 Ru1 N6 92.53(15) . . ?
N2 Ru1 N3 90.01(17) . . ?
N2 Ru1 N5 86.00(17) . . ?
N2 Ru1 N1 179.43(16) . . ?
N2 Ru1 N4 90.37(15) . . ?
N6 Ru1 N3 88.37(17) . . ?
N6 Ru1 N5 91.37(16) . . ?
N3 Ru1 N5 175.98(16) . . ?
N1 Ru1 N6 88.03(15) . . ?
N1 Ru1 N3 89.91(17) . . ?
N1 Ru1 N5 94.09(17) . . ?
N1 Ru1 N4 89.07(15) . . ?
N4 Ru1 N6 177.05(15) . . ?
N4 Ru1 N3 91.09(18) . . ?
N4 Ru1 N5 89.37(17) . . ?
P2 Fe1 P1 84.40(5) . . ?
C7 Fe1 P1 100.00(15) . . ?
C7 Fe1 P2 104.02(16) . . ?
C7 Fe1 C3 39.3(2) . . ?
C7 Fe1 C6 39.5(2) . . ?
C7 Fe1 C5 65.3(2) . . ?
C7 Fe1 C4 65.5(2) . . ?
C3 Fe1 P1 137.81(16) . . ?
C3 Fe1 P2 94.64(15) . . ?
C3 Fe1 C6 65.6(2) . . ?
C3 Fe1 C5 64.9(2) . . ?
C3 Fe1 C4 38.9(2) . . ?
C6 Fe1 P1 89.03(15) . . ?
C6 Fe1 P2 140.93(15) . . ?
C6 Fe1 C5 38.49(19) . . ?
C6 Fe1 C4 65.0(2) . . ?
C1 Fe1 P1 91.49(15) . . ?
C1 Fe1 P2 89.88(14) . . ?
C1 Fe1 C7 162.7(2) . . ?
C1 Fe1 C3 130.7(2) . . ?
C1 Fe1 C6 128.8(2) . . ?
C1 Fe1 C5 98.13(19) . . ?
C1 Fe1 C4 98.7(2) . . ?
C5 Fe1 P1 115.27(15) . . ?
C5 Fe1 P2 158.35(16) . . ?
C4 Fe1 P1 152.83(15) . . ?
C4 Fe1 P2 120.53(15) . . ?
C4 Fe1 C5 38.5(2) . . ?
P3 Fe2 P4 85.62(6) . . ?
C2 Fe2 P3 87.66(15) . . ?
C2 Fe2 P4 95.62(16) . . ?
C2 Fe2 C38 93.6(2) . . ?
C2 Fe2 C34 122.8(2) . . ?
C2 Fe2 C36 132.1(2) . . ?
C2 Fe2 C37 98.2(2) . . ?
C2 Fe2 C35 158.8(3) . . ?
C38 Fe2 P3 119.14(16) . . ?
C38 Fe2 P4 153.91(16) . . ?
C34 Fe2 P3 93.26(16) . . ?
C34 Fe2 P4 141.55(18) . . ?
C34 Fe2 C38 38.4(2) . . ?
C34 Fe2 C37 64.6(2) . . ?
C36 Fe2 P3 140.20(17) . . ?
C36 Fe2 P4 91.12(19) . . ?
C36 Fe2 C38 64.9(2) . . ?
C36 Fe2 C34 65.8(2) . . ?
C36 Fe2 C37 38.5(2) . . ?
C37 Fe2 P3 156.74(17) . . ?
C37 Fe2 P4 115.92(17) . . ?
C37 Fe2 C38 38.4(2) . . ?
C35 Fe2 P3 102.42(17) . . ?
C35 Fe2 P4 103.7(2) . . ?
C35 Fe2 C38 65.1(3) . . ?
C35 Fe2 C34 39.1(3) . . ?
C35 Fe2 C36 40.1(2) . . ?
C35 Fe2 C37 65.5(2) . . ?
C8 P1 Fe1 110.01(19) . . ?
C16 P1 Fe1 114.38(17) . . ?
C16 P1 C8 107.0(3) . . ?
C16 P1 C10 103.9(2) . . ?
C10 P1 Fe1 114.62(17) . . ?
C10 P1 C8 106.3(2) . . ?
C41 P3 Fe2 116.90(18) . . ?
C41 P3 C47 99.5(3) . . ?
C47 P3 Fe2 117.7(3) . . ?
C39 P3 Fe2 106.6(2) . . ?
C39 P3 C41 105.8(3) . . ?
C39 P3 C47 109.6(5) . . ?
C28 P2 Fe1 115.72(18) . . ?
C28 P2 C9 106.6(2) . . ?
C28 P2 C22 103.0(3) . . ?
C9 P2 Fe1 104.99(18) . . ?
C22 P2 Fe1 120.02(18) . . ?
C22 P2 C9 105.5(3) . . ?
C53 P4 Fe2 115.5(3) . . ?
C59 P4 Fe2 114.97(19) . . ?
C59 P4 C53 101.7(3) . . ?
C59 P4 C40 109.2(4) . . ?
C40 P4 Fe2 109.8(2) . . ?
C40 P4 C53 105.0(4) . . ?
C2 N2 Ru1 173.1(4) . . ?
C85 O4 C88 118.0(5) . . ?
C79 O3 C82 116.6(6) . . ?
C67 O1 C70 116.8(6) . . ?
C83 N6 Ru1 124.0(3) . . ?
C87 N6 Ru1 120.6(3) . . ?
C87 N6 C83 115.3(4) . . ?
C65 N3 Ru1 121.8(4) . . ?
C65 N3 C69 117.1(5) . . ?
C69 N3 Ru1 121.1(4) . . ?
C81 N5 Ru1 119.9(4) . . ?
C81 N5 C77 116.6(5) . . ?
C77 N5 Ru1 123.1(3) . . ?
N2 C2 Fe2 175.9(5) . . ?
C1 N1 Ru1 173.8(4) . . ?
C63 C64 C59 120.1(7) . . ?
C69 C68 C67 120.0(5) . . ?
C79 C80 C81 118.8(5) . . ?
C45 C46 C41 120.1(5) . . ?
C18 C17 C16 120.4(5) . . ?
O4 C85 C84 116.7(5) . . ?
O4 C85 C86 125.2(5) . . ?
C86 C85 C84 118.0(5) . . ?
C56 C55 C54 121.3(6) . . ?
C31 C30 C29 121.6(6) . . ?
C67 C66 C65 118.2(5) . . ?
C46 C41 P3 121.8(4) . . ?
C42 C41 P3 119.0(4) . . ?
C42 C41 C46 119.0(5) . . ?
C43 C42 C41 120.6(5) . . ?
C17 C18 C19 120.6(5) . . ?
C34 C38 Fe2 69.7(4) . . ?
C34 C38 C37 108.1(5) . . ?
C37 C38 Fe2 70.4(4) . . ?
C38 C34 Fe2 71.9(4) . . ?
C38 C34 C35 108.7(5) . . ?
C35 C34 Fe2 69.8(4) . . ?
C77 C78 C79 119.1(6) . . ?
C62 C63 C64 120.6(7) . . ?
C53 C54 C55 121.0(6) . . ?
C33 C28 P2 121.4(4) . . ?
C33 C28 C29 118.6(5) . . ?
C29 C28 P2 119.9(4) . . ?
C60 C61 C62 120.1(7) . . ?
O1 C67 C68 116.5(6) . . ?
O1 C67 C66 125.4(6) . . ?
C66 C67 C68 118.1(6) . . ?
C20 C21 C16 120.6(5) . . ?
C83 C84 C85 119.2(5) . . ?
C22 C27 C26 119.7(9) . . ?
N6 C83 C84 124.2(5) . . ?
C3 C7 Fe1 70.9(3) . . ?
C3 C7 C6 107.8(5) . . ?
C6 C7 Fe1 71.3(3) . . ?
O3 C79 C80 125.8(5) . . ?
O3 C79 C78 115.8(6) . . ?
C80 C79 C78 118.4(6) . . ?
N3 C65 C66 123.3(6) . . ?
C61 C60 C59 120.1(6) . . ?
C9 C8 P1 110.9(4) . . ?
C17 C16 P1 120.6(4) . . ?
C21 C16 P1 120.8(4) . . ?
C21 C16 C17 118.4(5) . . ?
C68 C69 N3 123.4(5) . . ?
N5 C81 C80 124.1(6) . . ?
N6 C87 C86 124.4(5) . . ?
C8 C9 P2 110.4(4) . . ?
C7 C3 Fe1 69.8(3) . . ?
C7 C3 C4 108.4(5) . . ?
C4 C3 Fe1 72.1(3) . . ?
C42 C43 C44 120.4(5) . . ?
C31 C32 C33 121.0(6) . . ?
C85 C86 C87 118.9(5) . . ?
C12 C11 C10 120.6(6) . . ?
C49 C50 C51 134.2(14) . . ?
C56 C57 C58 120.3(8) . . ?
C32 C33 C28 120.4(5) . . ?
C52 C47 P3 124.5(9) . . ?
C52 C47 C48 118.8(9) . . ?
C48 C47 P3 116.7(6) . . ?
C18 C19 C20 119.5(5) . . ?
C21 C20 C19 120.4(5) . . ?
C7 C6 Fe1 69.1(3) . . ?
C5 C6 Fe1 71.8(3) . . ?
C5 C6 C7 107.7(5) . . ?
C37 C36 Fe2 71.8(3) . . ?
C37 C36 C35 107.3(5) . . ?
C35 C36 Fe2 69.6(3) . . ?
C45 C44 C43 119.3(5) . . ?
C44 C45 C46 120.4(6) . . ?
C26 C25 C24 120.0(8) . . ?
N1 C1 Fe1 177.7(4) . . ?
C57 C56 C55 119.2(8) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 C4 108.6(5) . . ?
C4 C5 Fe1 70.7(3) . . ?
C50 C49 C48 111.7(13) . . ?
C22 C23 C24 122.2(9) . . ?
C30 C29 C28 119.6(6) . . ?
C54 C53 P4 122.5(5) . . ?
C54 C53 C58 116.3(7) . . ?
C58 C53 P4 120.4(5) . . ?
C3 C4 Fe1 69.0(3) . . ?
C5 C4 Fe1 70.8(3) . . ?
C5 C4 C3 107.5(5) . . ?
C30 C31 C32 118.7(6) . . ?
C47 C52 C51 119.9(12) . . ?
N5 C77 C78 123.0(5) . . ?
C15 C14 C13 120.0(6) . . ?
C38 C37 Fe2 71.2(3) . . ?
C36 C37 Fe2 69.8(3) . . ?
C36 C37 C38 108.9(5) . . ?
C27 C22 P2 121.9(5) . . ?
C23 C22 P2 119.4(5) . . ?
C23 C22 C27 118.7(6) . . ?
C50 C51 C52 110.6(10) . . ?
C40 C39 P3 111.6(7) . . ?
C25 C26 C27 121.3(9) . . ?
C49 C48 C47 124.1(10) . . ?
C64 C59 P4 120.3(5) . . ?
C64 C59 C60 119.4(6) . . ?
C60 C59 P4 119.2(5) . . ?
C63 C62 C61 119.7(6) . . ?
C34 C35 Fe2 71.1(3) . . ?
C34 C35 C36 106.9(5) . . ?
C36 C35 Fe2 70.3(3) . . ?
C13 C12 C11 119.9(6) . . ?
C14 C15 C10 119.6(6) . . ?
C23 C24 C25 118.1(9) . . ?
C39 C40 P4 111.0(5) . . ?
C12 C13 C14 120.5(6) . . ?
C57 C58 C53 121.3(7) . . ?
C11 C10 P1 120.6(4) . . ?
C11 C10 C15 119.4(5) . . ?
C15 C10 P1 119.7(4) . . ?
F00F B019 F00Q 109.1(4) . . ?
F00O B019 F00F 109.8(4) . . ?
F00O B019 F00Q 108.4(5) . . ?
F017 B019 F00F 110.5(5) . . ?
F017 B019 F00O 110.3(4) . . ?
F017 B019 F00Q 108.7(4) . . ?
F00I B040 F00V 109.9(5) . . ?
F00I B040 F02V 107.5(6) . . ?
F00V B040 F02V 106.8(6) . . ?
F01D B040 F00I 110.7(6) . . ?
F01D B040 F00V 113.4(6) . . ?
F01D B040 F02V 108.2(5) . . ?
F00M B01X F00S 107.5(6) . . ?
F00M B01X F00Y 111.1(6) . . ?
F00M B01X F018 111.6(8) . . ?
F00Y B01X F00S 110.1(8) . . ?
F00Y B01X F018 108.6(6) . . ?
F018 B01X F00S 107.8(6) . . ?
F02P B05T F02S 110.5(9) . . ?
F02P B05T F03Q 111.5(9) . . ?
F02S B05T F03Q 107.0(8) . . ?
F19 B05T F02P 123.0(14) . . ?
F19 B05T F02S 93.6(12) . . ?
F19 B05T F03Q 109.0(13) . . ?
N15 C5AA C6AA 173(2) . . ?
N22 C3AA C4AA 178.7(17) . . ?
C71 N4 Ru1 119.3(2) . . ?
C71 N4 C75 120.0 . . ?
C75 N4 Ru1 120.6(2) . . ?
N4 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 O2 100.6(6) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 O2 139.4(6) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 N4 120.0 . . ?
C76 O2 C73 96.9(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
Ru1 N2 1.987(4) . ?
Ru1 N6 2.088(4) . ?
Ru1 N3 2.099(5) . ?
Ru1 N5 2.107(5) . ?
Ru1 N1 2.002(4) . ?
Ru1 N4 2.066(3) . ?
Fe1 P1 2.2460(15) . ?
Fe1 P2 2.2431(14) . ?
Fe1 C7 2.088(5) . ?
Fe1 C3 2.103(5) . ?
Fe1 C6 2.117(5) . ?
Fe1 C1 1.900(5) . ?
Fe1 C5 2.146(5) . ?
Fe1 C4 2.144(5) . ?
Fe2 P3 2.2265(16) . ?
Fe2 P4 2.2471(18) . ?
Fe2 C2 1.891(5) . ?
Fe2 C38 2.130(6) . ?
Fe2 C34 2.102(7) . ?
Fe2 C36 2.094(6) . ?
Fe2 C37 2.120(6) . ?
Fe2 C35 2.085(6) . ?
P1 C8 1.840(5) . ?
P1 C16 1.810(5) . ?
P1 C10 1.825(5) . ?
P3 C41 1.813(5) . ?
P3 C47 1.846(8) . ?
P3 C39 1.801(8) . ?
P2 C28 1.814(5) . ?
P2 C9 1.826(6) . ?
P2 C22 1.826(6) . ?
P4 C53 1.839(7) . ?
P4 C59 1.817(6) . ?
P4 C40 1.828(8) . ?
N2 C2 1.157(6) . ?
O4 C85 1.345(6) . ?
O4 C88 1.442(8) . ?
O3 C79 1.353(8) . ?
O3 C82 1.453(7) . ?
O1 C67 1.344(8) . ?
O1 C70 1.436(8) . ?
N6 C83 1.346(6) . ?
N6 C87 1.345(6) . ?
N3 C65 1.340(7) . ?
N3 C69 1.350(7) . ?
N5 C81 1.345(6) . ?
N5 C77 1.346(7) . ?
N1 C1 1.157(6) . ?
C64 C63 1.376(10) . ?
C64 C59 1.389(9) . ?
C68 C67 1.401(8) . ?
C68 C69 1.349(8) . ?
C80 C79 1.370(9) . ?
C80 C81 1.378(9) . ?
C46 C41 1.395(7) . ?
C46 C45 1.386(7) . ?
C17 C18 1.370(8) . ?
C17 C16 1.416(7) . ?
C85 C84 1.390(8) . ?
C85 C86 1.370(8) . ?
C55 C54 1.397(9) . ?
C55 C56 1.371(10) . ?
C30 C29 1.387(9) . ?
C30 C31 1.363(9) . ?
C66 C67 1.379(9) . ?
C66 C65 1.405(9) . ?
C41 C42 1.386(7) . ?
C42 C43 1.378(8) . ?
C18 C19 1.382(8) . ?
C38 C34 1.391(8) . ?
C38 C37 1.397(8) . ?
C34 C35 1.401(9) . ?
C78 C79 1.400(8) . ?
C78 C77 1.377(9) . ?
C63 C62 1.375(11) . ?
C54 C53 1.374(9) . ?
C28 C33 1.384(8) . ?
C28 C29 1.394(8) . ?
C61 C60 1.375(8) . ?
C61 C62 1.395(10) . ?
C21 C16 1.389(7) . ?
C21 C20 1.380(7) . ?
C84 C83 1.364(7) . ?
C27 C22 1.386(10) . ?
C27 C26 1.390(11) . ?
C7 C3 1.408(8) . ?
C7 C6 1.422(8) . ?
C60 C59 1.396(9) . ?
C8 C9 1.526(7) . ?
C87 C86 1.378(7) . ?
C3 C4 1.415(8) . ?
C43 C44 1.389(9) . ?
C32 C33 1.382(8) . ?
C32 C31 1.376(9) . ?
C11 C12 1.385(8) . ?
C11 C10 1.387(8) . ?
C50 C49 1.291(15) . ?
C50 C51 1.36(2) . ?
C57 C56 1.362(11) . ?
C57 C58 1.392(13) . ?
C47 C52 1.334(11) . ?
C47 C48 1.422(13) . ?
C19 C20 1.391(8) . ?
C6 C5 1.405(7) . ?
C36 C37 1.389(8) . ?
C36 C35 1.434(8) . ?
C44 C45 1.382(8) . ?
C25 C26 1.354(15) . ?
C25 C24 1.401(16) . ?
C5 C4 1.414(8) . ?
C49 C48 1.397(10) . ?
C23 C22 1.372(10) . ?
C23 C24 1.387(10) . ?
C53 C58 1.429(11) . ?
C52 C51 1.524(15) . ?
C14 C15 1.383(8) . ?
C14 C13 1.392(10) . ?
C39 C40 1.531(9) . ?
C12 C13 1.372(10) . ?
C15 C10 1.403(8) . ?
F00F B019 1.392(6) . ?
F00O B019 1.385(7) . ?
F00Q B019 1.404(7) . ?
F017 B019 1.381(6) . ?
F00I B040 1.386(7) . ?
F00V B040 1.395(8) . ?
F01D B040 1.380(8) . ?
F02V B040 1.414(10) . ?
F00M B01X 1.347(9) . ?
F00S B01X 1.413(9) . ?
F00Y B01X 1.366(9) . ?
F018 B01X 1.377(9) . ?
F02P B05T 1.321(8) . ?
F02S B05T 1.345(8) . ?
F03Q B05T 1.346(9) . ?
B05T F19 1.226(18) . ?
N15 C5AA 1.102(16) . ?
C5AA C6AA 1.51(2) . ?
N22 C3AA 1.24(3) . ?
C3AA C4AA 1.55(2) . ?
N4 C71 1.3900 . ?
N4 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 O2 1.558(11) . ?
C74 C75 1.3900 . ?
O2 C76 1.389(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N6 C83 C84 -175.6(4) . . . . ?
Ru1 N6 C87 C86 176.8(4) . . . . ?
Ru1 N3 C65 C66 -178.3(4) . . . . ?
Ru1 N3 C69 C68 177.9(4) . . . . ?
Ru1 N5 C81 C80 170.6(4) . . . . ?
Ru1 N5 C77 C78 -170.3(4) . . . . ?
Ru1 N4 C71 C72 175.4(3) . . . . ?
Ru1 N4 C75 C74 -175.3(3) . . . . ?
Fe1 P1 C8 C9 8.8(5) . . . . ?
Fe1 P1 C16 C17 -162.0(3) . . . . ?
Fe1 P1 C16 C21 23.3(4) . . . . ?
Fe1 P1 C10 C11 73.3(5) . . . . ?
Fe1 P1 C10 C15 -100.0(4) . . . . ?
Fe1 P2 C28 C33 -17.2(6) . . . . ?
Fe1 P2 C28 C29 165.1(4) . . . . ?
Fe1 P2 C9 C8 48.4(4) . . . . ?
Fe1 P2 C22 C27 -112.1(5) . . . . ?
Fe1 P2 C22 C23 69.0(6) . . . . ?
Fe1 C7 C3 C4 -62.2(4) . . . . ?
Fe1 C7 C6 C5 61.8(3) . . . . ?
Fe1 C3 C4 C5 -60.7(3) . . . . ?
Fe1 C6 C5 C4 60.2(3) . . . . ?
Fe1 C5 C4 C3 59.5(3) . . . . ?
Fe2 P3 C41 C46 21.8(5) . . . . ?
Fe2 P3 C41 C42 -163.3(4) . . . . ?
Fe2 P3 C47 C52 101.0(8) . . . . ?
Fe2 P3 C47 C48 -80.2(6) . . . . ?
Fe2 P3 C39 C40 -43.5(7) . . . . ?
Fe2 P4 C53 C54 120.4(7) . . . . ?
Fe2 P4 C53 C58 -49.0(8) . . . . ?
Fe2 P4 C59 C64 160.0(4) . . . . ?
Fe2 P4 C59 C60 -31.8(5) . . . . ?
Fe2 P4 C40 C39 -14.2(10) . . . . ?
Fe2 C38 C34 C35 -60.4(5) . . . . ?
Fe2 C38 C37 C36 59.8(4) . . . . ?
Fe2 C34 C35 C36 -61.5(4) . . . . ?
Fe2 C36 C37 C38 -60.7(4) . . . . ?
Fe2 C36 C35 C34 62.0(4) . . . . ?
P1 C8 C9 P2 -36.2(5) . . . . ?
P3 C41 C42 C43 -176.0(4) . . . . ?
P3 C47 C52 C51 177.4(8) . . . . ?
P3 C47 C48 C49 -178.9(6) . . . . ?
P3 C39 C40 P4 36.7(10) . . . . ?
P2 C28 C33 C32 -178.0(5) . . . . ?
P2 C28 C29 C30 176.9(5) . . . . ?
P4 C53 C58 C57 174.4(9) . . . . ?
O4 C85 C84 C83 179.0(5) . . . . ?
O4 C85 C86 C87 -178.1(5) . . . . ?
N6 C87 C86 C85 -1.7(8) . . . . ?
C64 C63 C62 C61 -0.5(10) . . . . ?
C46 C41 C42 C43 -0.9(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C85 C84 C83 N6 -0.3(8) . . . . ?
C55 C54 C53 P4 -178.6(6) . . . . ?
C55 C54 C53 C58 -8.8(12) . . . . ?
C41 P3 C47 C52 -131.7(8) . . . . ?
C41 P3 C47 C48 47.1(6) . . . . ?
C41 P3 C39 C40 -168.6(6) . . . . ?
C41 C46 C45 C44 1.4(8) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C45 1.1(9) . . . . ?
C18 C17 C16 P1 -175.8(4) . . . . ?
C18 C17 C16 C21 -1.0(7) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C38 C34 C35 Fe2 61.7(4) . . . . ?
C38 C34 C35 C36 0.2(7) . . . . ?
C34 C38 C37 Fe2 -59.8(4) . . . . ?
C34 C38 C37 C36 0.0(7) . . . . ?
C63 C64 C59 P4 167.7(5) . . . . ?
C63 C64 C59 C60 -0.5(9) . . . . ?
C54 C55 C56 C57 -2.5(16) . . . . ?
C54 C53 C58 C57 4.4(15) . . . . ?
C28 P2 C9 C8 171.6(4) . . . . ?
C28 P2 C22 C27 117.5(5) . . . . ?
C28 P2 C22 C23 -61.3(6) . . . . ?
C61 C60 C59 P4 -168.2(4) . . . . ?
C61 C60 C59 C64 0.2(8) . . . . ?
C67 C68 C69 N3 0.2(8) . . . . ?
C67 C66 C65 N3 0.5(8) . . . . ?
C84 C85 C86 C87 1.6(7) . . . . ?
C83 N6 C87 C86 0.7(7) . . . . ?
C7 C3 C4 Fe1 60.7(3) . . . . ?
C7 C3 C4 C5 0.0(6) . . . . ?
C7 C6 C5 Fe1 -60.1(3) . . . . ?
C7 C6 C5 C4 0.1(5) . . . . ?
C79 C80 C81 N5 0.5(9) . . . . ?
C79 C78 C77 N5 -0.7(9) . . . . ?
C65 N3 C69 C68 0.0(8) . . . . ?
C65 C66 C67 O1 -178.3(5) . . . . ?
C65 C66 C67 C68 -0.3(8) . . . . ?
C60 C61 C62 C63 0.1(9) . . . . ?
C8 P1 C16 C17 -39.8(5) . . . . ?
C8 P1 C16 C21 145.4(4) . . . . ?
C8 P1 C10 C11 -48.5(5) . . . . ?
C8 P1 C10 C15 138.2(4) . . . . ?
C16 P1 C8 C9 -116.0(4) . . . . ?
C16 P1 C10 C11 -161.2(5) . . . . ?
C16 P1 C10 C15 25.5(5) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C16 C21 C20 C19 -0.1(7) . . . . ?
C69 N3 C65 C66 -0.3(8) . . . . ?
C69 C68 C67 O1 178.2(5) . . . . ?
C69 C68 C67 C66 0.0(8) . . . . ?
C81 N5 C77 C78 2.2(8) . . . . ?
C81 C80 C79 O3 179.9(5) . . . . ?
C81 C80 C79 C78 1.1(9) . . . . ?
C87 N6 C83 C84 0.4(7) . . . . ?
C9 P2 C28 C33 -133.5(5) . . . . ?
C9 P2 C28 C29 48.8(5) . . . . ?
C9 P2 C22 C27 5.9(6) . . . . ?
C9 P2 C22 C23 -172.9(5) . . . . ?
C3 C7 C6 Fe1 -61.9(3) . . . . ?
C3 C7 C6 C5 -0.1(6) . . . . ?
C43 C44 C45 C46 -2.0(8) . . . . ?
C86 C85 C84 C83 -0.7(8) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C50 C49 C48 C47 -2.9(12) . . . . ?
C33 C28 C29 C30 -0.9(9) . . . . ?
C33 C32 C31 C30 0.1(11) . . . . ?
C47 P3 C41 C46 -106.1(5) . . . . ?
C47 P3 C41 C42 68.8(5) . . . . ?
C47 P3 C39 C40 84.9(7) . . . . ?
C47 C52 C51 C50 5.3(16) . . . . ?
C20 C21 C16 P1 175.6(4) . . . . ?
C20 C21 C16 C17 0.7(7) . . . . ?
C6 C7 C3 Fe1 62.2(3) . . . . ?
C6 C7 C3 C4 0.0(6) . . . . ?
C6 C5 C4 Fe1 -59.6(3) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C45 C46 C41 P3 175.0(4) . . . . ?
C45 C46 C41 C42 0.0(7) . . . . ?
C56 C55 C54 C53 8.2(13) . . . . ?
C56 C57 C58 C53 0.9(18) . . . . ?
C82 O3 C79 C80 -2.0(9) . . . . ?
C82 O3 C79 C78 176.8(6) . . . . ?
C49 C50 C51 C52 -10.4(19) . . . . ?
C88 O4 C85 C84 176.5(5) . . . . ?
C88 O4 C85 C86 -3.8(8) . . . . ?
C29 C30 C31 C32 -1.3(11) . . . . ?
C29 C28 C33 C32 -0.3(9) . . . . ?
C53 P4 C59 C64 -74.5(6) . . . . ?
C53 P4 C59 C60 93.7(5) . . . . ?
C53 P4 C40 C39 -139.0(8) . . . . ?
C31 C30 C29 C28 1.7(11) . . . . ?
C31 C32 C33 C28 0.7(11) . . . . ?
C52 C47 C48 C49 -0.1(13) . . . . ?
C77 N5 C81 C80 -2.1(8) . . . . ?
C77 C78 C79 O3 -179.9(5) . . . . ?
C77 C78 C79 C80 -1.0(9) . . . . ?
C14 C15 C10 P1 173.9(4) . . . . ?
C14 C15 C10 C11 0.5(8) . . . . ?
C37 C38 C34 Fe2 60.2(4) . . . . ?
C37 C38 C34 C35 -0.1(7) . . . . ?
C37 C36 C35 Fe2 -62.2(4) . . . . ?
C37 C36 C35 C34 -0.2(7) . . . . ?
C70 O1 C67 C68 -178.8(6) . . . . ?
C70 O1 C67 C66 -0.8(9) . . . . ?
C22 P2 C28 C33 115.7(5) . . . . ?
C22 P2 C28 C29 -61.9(5) . . . . ?
C22 P2 C9 C8 -79.3(4) . . . . ?
C22 C27 C26 C25 3.3(12) . . . . ?
C22 C23 C24 C25 1.7(14) . . . . ?
C51 C50 C49 C48 9.2(17) . . . . ?
C39 P3 C41 C46 140.3(5) . . . . ?
C39 P3 C41 C42 -44.8(5) . . . . ?
C39 P3 C47 C52 -21.0(9) . . . . ?
C39 P3 C47 C48 157.8(6) . . . . ?
C26 C27 C22 P2 178.2(5) . . . . ?
C26 C27 C22 C23 -2.9(10) . . . . ?
C26 C25 C24 C23 -1.4(15) . . . . ?
C48 C47 C52 C51 -1.4(15) . . . . ?
C59 P4 C53 C54 -4.7(8) . . . . ?
C59 P4 C53 C58 -174.1(8) . . . . ?
C59 P4 C40 C39 112.7(8) . . . . ?
C59 C64 C63 C62 0.7(10) . . . . ?
C62 C61 C60 C59 0.0(9) . . . . ?
C35 C36 C37 Fe2 60.8(4) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C12 C11 C10 P1 -173.1(5) . . . . ?
C12 C11 C10 C15 0.2(9) . . . . ?
C15 C14 C13 C12 2.4(10) . . . . ?
C24 C25 C26 C27 -1.1(14) . . . . ?
C24 C23 C22 P2 179.3(7) . . . . ?
C24 C23 C22 C27 0.4(12) . . . . ?
C40 P4 C53 C54 -118.5(8) . . . . ?
C40 P4 C53 C58 72.1(9) . . . . ?
C40 P4 C59 C64 36.1(6) . . . . ?
C40 P4 C59 C60 -155.7(5) . . . . ?
C13 C14 C15 C10 -1.8(9) . . . . ?
C58 C57 C56 C55 -1.9(18) . . . . ?
C10 P1 C8 C9 133.4(4) . . . . ?
C10 P1 C16 C17 72.4(4) . . . . ?
C10 P1 C16 C21 -102.4(4) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
N4 C71 C72 C73 0.0 . . . . ?
C71 N4 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 O2 178.4(5) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 O2 C76 173.2(6) . . . . ?
C73 C74 C75 N4 0.0 . . . . ?
C74 C73 O2 C76 -8.9(10) . . . . ?
C75 N4 C71 C72 0.0 . . . . ?
O2 C73 C74 C75 -177.6(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.248 0.145 0.828 229 54 ' '
2 0.248 0.855 0.172 228 54 ' '
3 0.235 0.348 0.812 11 0 ' '
4 0.765 0.652 0.188 11 0 ' '
