#------------------------------------------------------------------------------
#$Date: 2025-10-04 21:59:23 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/95/7719580.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_7719580
loop_
_publ_author_name
'Andrews, Thomas S.'
'Robertson, Craig'
'Meijer, Anthony J. H. M.'
'Thomas, Jim A.'
_publ_section_title
;
 Investigating the DNA binding properties of two new RuII(dppz)
 complexes incorporating the facially coordinated ligands
 tris(pyridin-2-yl)methylamine and di(pyridin-2-yl)methylamine.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14587
_journal_page_last               14596
_journal_paper_doi               10.1039/d5dt01159k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H29 N9 Ru, 2(F6 P), 1[C4H10O]'
_chemical_formula_sum            'C43 H39 F12 N9 O P2 Ru'
_chemical_formula_weight         1088.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.982(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.6903(14)
_cell_length_b                   15.0788(7)
_cell_length_c                   17.6527(8)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      5.01
_cell_volume                     8689.8(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.712
_diffrn_reflns_theta_max         66.712
_diffrn_reflns_theta_min         2.707
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.7068.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0362
_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)+(0.0318P)²+38.7636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7141
_reflns_number_total             7688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01159k2.cif
_cod_data_source_block           iaj642k
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7719580
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 N48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C42(H42), C43(H43), C44(H44), C45(H45)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method
'mounted on a MiTeGen micromount in fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru01 Ru 0.35141(2) 0.69614(2) 0.68778(2) 0.01999(8) Uani 1 1 d . . . . .
N1 N 0.40670(7) 0.70817(15) 0.74908(13) 0.0213(5) Uani 1 1 d . . . . .
N8 N 0.36894(7) 0.56416(16) 0.69677(13) 0.0210(5) Uani 1 1 d . . . . .
N14 N 0.47138(7) 0.37643(16) 0.81844(14) 0.0255(5) Uani 1 1 d . . . . .
N21 N 0.50831(7) 0.52922(17) 0.88624(13) 0.0235(5) Uani 1 1 d . . . . .
N23 N 0.37895(8) 0.70471(16) 0.58374(14) 0.0249(5) Uani 1 1 d . . . . .
N29 N 0.29259(7) 0.67290(17) 0.64302(14) 0.0251(5) Uani 1 1 d . . . . .
N35 N 0.33291(8) 0.82652(17) 0.68766(14) 0.0244(5) Uani 1 1 d . . . . .
N41 N 0.22716(9) 0.70523(17) 0.83638(16) 0.0331(6) Uani 1 1 d . . . . .
N48 N 0.31757(7) 0.70411(16) 0.78497(13) 0.0218(5) Uani 1 1 d . . . . .
H48A H 0.310699 0.649342 0.801848 0.026 Uiso 1 1 calc R U . . .
H48B H 0.331516 0.733974 0.822939 0.026 Uiso 1 1 calc R U . . .
C2 C 0.42480(9) 0.78201(19) 0.77539(17) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.412902 0.837532 0.761511 0.031 Uiso 1 1 calc R U . . .
C3 C 0.46027(10) 0.7814(2) 0.82216(18) 0.0285(7) Uani 1 1 d . . . . .
H3 H 0.472393 0.835626 0.838971 0.034 Uiso 1 1 calc R U . . .
C4 C 0.47782(9) 0.7019(2) 0.84410(17) 0.0260(6) Uani 1 1 d . . . . .
H4 H 0.501783 0.700529 0.876910 0.031 Uiso 1 1 calc R U . . .
C5 C 0.45979(8) 0.62308(19) 0.81730(16) 0.0206(6) Uani 1 1 d . . . . .
C6 C 0.42461(8) 0.62885(19) 0.76965(16) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.40422(8) 0.55048(19) 0.73956(16) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.34956(9) 0.49215(19) 0.66774(17) 0.0252(6) Uani 1 1 d . . . . .
H9 H 0.324701 0.500254 0.638240 0.030 Uiso 1 1 calc R U . . .
C10 C 0.36420(10) 0.4068(2) 0.67890(18) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.349795 0.357995 0.656306 0.035 Uiso 1 1 calc R U . . .
C11 C 0.39947(9) 0.3927(2) 0.72256(17) 0.0267(6) Uani 1 1 d . . . . .
H11 H 0.409621 0.334352 0.731234 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42031(9) 0.46652(19) 0.75426(16) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.45708(9) 0.45779(19) 0.80435(16) 0.0225(6) Uani 1 1 d . . . . .
C15 C 0.50440(9) 0.3701(2) 0.86754(17) 0.0267(6) Uani 1 1 d . . . . .
C16 C 0.52088(10) 0.2847(2) 0.8849(2) 0.0339(7) Uani 1 1 d . . . . .
H16 H 0.509653 0.233560 0.860195 0.041 Uiso 1 1 calc R U . . .
C17 C 0.55277(10) 0.2764(2) 0.9372(2) 0.0376(8) Uani 1 1 d . . . . .
H17 H 0.563460 0.219231 0.949148 0.045 Uiso 1 1 calc R U . . .
C18 C 0.57023(10) 0.3519(2) 0.97382(19) 0.0348(7) Uani 1 1 d . . . . .
H18 H 0.592291 0.344671 1.010487 0.042 Uiso 1 1 calc R U . . .
C19 C 0.55582(9) 0.4352(2) 0.95727(18) 0.0306(7) Uani 1 1 d . . . . .
H19 H 0.568030 0.485436 0.981827 0.037 Uiso 1 1 calc R U . . .
C20 C 0.52256(9) 0.4462(2) 0.90329(17) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.47621(8) 0.5345(2) 0.83714(16) 0.0219(6) Uani 1 1 d . . . . .
C24 C 0.41550(9) 0.6683(2) 0.57263(18) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.428496 0.635273 0.612909 0.034 Uiso 1 1 calc R U . . .
C25 C 0.43533(10) 0.6761(2) 0.50569(18) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.461386 0.649548 0.500491 0.037 Uiso 1 1 calc R U . . .
C26 C 0.41668(10) 0.7230(2) 0.44689(19) 0.0327(7) Uani 1 1 d . . . . .
H26 H 0.429763 0.730226 0.400488 0.039 Uiso 1 1 calc R U . . .
C27 C 0.37894(11) 0.7591(3) 0.4563(2) 0.0394(8) Uani 1 1 d . . . . .
H27 H 0.365229 0.790938 0.416069 0.047 Uiso 1 1 calc R U . . .
C28 C 0.36088(11) 0.7489(2) 0.52481(19) 0.0378(8) Uani 1 1 d . . . . .
H28 H 0.334590 0.774097 0.530554 0.045 Uiso 1 1 calc R U . . .
C30 C 0.28184(10) 0.6289(2) 0.57860(19) 0.0331(7) Uani 1 1 d . . . . .
H30 H 0.302537 0.613071 0.545244 0.040 Uiso 1 1 calc R U . . .
C31 C 0.24166(11) 0.6060(2) 0.5595(2) 0.0413(8) Uani 1 1 d . . . . .
H31 H 0.234884 0.574321 0.514016 0.050 Uiso 1 1 calc R U . . .
C32 C 0.21181(11) 0.6297(3) 0.6072(2) 0.0434(9) Uani 1 1 d . . . . .
H32 H 0.184231 0.612086 0.596342 0.052 Uiso 1 1 calc R U . . .
C33 C 0.22201(10) 0.6796(2) 0.6713(2) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.201315 0.699831 0.702977 0.043 Uiso 1 1 calc R U . . .
C34 C 0.26272(9) 0.6997(2) 0.68863(17) 0.0260(6) Uani 1 1 d . . . . .
C36 C 0.35028(10) 0.8955(2) 0.65299(19) 0.0318(7) Uani 1 1 d . . . . .
H36 H 0.376233 0.887628 0.632091 0.038 Uiso 1 1 calc R U . . .
C37 C 0.33147(11) 0.9774(2) 0.6469(2) 0.0386(8) Uani 1 1 d . . . . .
H37 H 0.344732 1.025651 0.623823 0.046 Uiso 1 1 calc R U . . .
C38 C 0.29307(11) 0.9882(2) 0.6750(2) 0.0385(8) Uani 1 1 d . . . . .
H38 H 0.279082 1.043215 0.669304 0.046 Uiso 1 1 calc R U . . .
C39 C 0.27532(10) 0.9181(2) 0.71130(18) 0.0316(7) Uani 1 1 d . . . . .
H39 H 0.248905 0.924219 0.730732 0.038 Uiso 1 1 calc R U . . .
C40 C 0.29650(9) 0.8388(2) 0.71908(17) 0.0245(6) Uani 1 1 d . . . . .
C42 C 0.20520(11) 0.7133(2) 0.8982(2) 0.0349(7) Uani 1 1 d . . . . .
H42 H 0.187139 0.666363 0.909600 0.042 Uiso 1 1 calc R U . . .
C43 C 0.20727(10) 0.7855(2) 0.94606(19) 0.0325(7) Uani 1 1 d . . . . .
H43 H 0.190527 0.789140 0.988358 0.039 Uiso 1 1 calc R U . . .
C44 C 0.23430(10) 0.8519(2) 0.93065(18) 0.0320(7) Uani 1 1 d . . . . .
H44 H 0.237015 0.902085 0.963088 0.038 Uiso 1 1 calc R U . . .
C45 C 0.25753(10) 0.8455(2) 0.86772(18) 0.0299(7) Uani 1 1 d . . . . .
H45 H 0.276543 0.890648 0.856499 0.036 Uiso 1 1 calc R U . . .
C46 C 0.25251(9) 0.7715(2) 0.82111(17) 0.0257(6) Uani 1 1 d . . . . .
C47 C 0.28020(9) 0.75519(19) 0.75548(16) 0.0231(6) Uani 1 1 d . . . . .
P1 P 0.33143(3) 0.49899(6) 0.90746(5) 0.03230(19) Uani 1 1 d . . . . .
F1 F 0.31609(7) 0.50805(14) 0.82008(11) 0.0452(5) Uani 1 1 d . . . . .
F2 F 0.34638(7) 0.49228(19) 0.99477(12) 0.0607(7) Uani 1 1 d . . . . .
F3A F 0.3372(4) 0.6023(5) 0.9222(5) 0.059(3) Uani 0.356(11) 1 d . . P A 1
F3B F 0.35852(16) 0.5866(4) 0.8938(3) 0.0563(17) Uani 0.644(11) 1 d . . P A 2
F4A F 0.3767(3) 0.4916(9) 0.8888(5) 0.060(3) Uani 0.356(11) 1 d . . P A 1
F4B F 0.3693(2) 0.4418(5) 0.8848(4) 0.086(2) Uani 0.644(11) 1 d . . P A 2
F5A F 0.3242(4) 0.3979(6) 0.9023(7) 0.065(3) Uani 0.356(11) 1 d . . P A 1
F5B F 0.3041(2) 0.4135(4) 0.9153(3) 0.0605(17) Uani 0.644(11) 1 d . . P A 2
F6A F 0.2854(3) 0.5095(9) 0.9370(4) 0.057(3) Uani 0.356(11) 1 d . . P A 1
F6B F 0.29436(15) 0.5602(5) 0.9236(3) 0.0589(15) Uani 0.644(11) 1 d . . P A 2
P2 P 0.37164(3) 0.92465(6) 0.94100(5) 0.0395(2) Uani 1 1 d . . . . .
F7 F 0.38604(9) 0.8988(2) 1.02525(14) 0.0729(8) Uani 1 1 d . . . . .
F8 F 0.35572(8) 0.9463(2) 0.85654(14) 0.0783(9) Uani 1 1 d . . . . .
F9 F 0.32601(7) 0.93479(16) 0.96757(12) 0.0496(5) Uani 1 1 d . . . . .
F10 F 0.37877(8) 1.02603(16) 0.95847(17) 0.0676(7) Uani 1 1 d . . . . .
F11 F 0.41725(7) 0.9152(2) 0.91578(17) 0.0723(8) Uani 1 1 d . . . . .
F12 F 0.36362(9) 0.82217(18) 0.92207(19) 0.0794(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N1 Ru01 N8 79.26(9) . . ?
N1 Ru01 N23 92.85(9) . . ?
N1 Ru01 N29 169.98(10) . . ?
N1 Ru01 N48 92.92(9) . . ?
N8 Ru01 N23 89.81(9) . . ?
N8 Ru01 N48 98.52(9) . . ?
N23 Ru01 N48 170.63(9) . . ?
N29 Ru01 N8 96.55(10) . . ?
N29 Ru01 N23 96.26(10) . . ?
N29 Ru01 N48 78.61(10) . . ?
N35 Ru01 N1 99.54(10) . . ?
N35 Ru01 N8 175.50(9) . . ?
N35 Ru01 N23 94.59(10) . . ?
N35 Ru01 N29 83.93(10) . . ?
N35 Ru01 N48 77.17(9) . . ?
C2 N1 Ru01 128.0(2) . . ?
C2 N1 C6 117.4(2) . . ?
C6 N1 Ru01 114.31(19) . . ?
C7 N8 Ru01 114.23(19) . . ?
C9 N8 Ru01 128.5(2) . . ?
C9 N8 C7 117.2(2) . . ?
C13 N14 C15 116.5(3) . . ?
C22 N21 C20 116.7(3) . . ?
C24 N23 Ru01 122.1(2) . . ?
C24 N23 C28 116.7(3) . . ?
C28 N23 Ru01 121.2(2) . . ?
C30 N29 Ru01 127.0(2) . . ?
C30 N29 C34 118.9(3) . . ?
C34 N29 Ru01 113.91(19) . . ?
C36 N35 Ru01 127.4(2) . . ?
C36 N35 C40 118.8(3) . . ?
C40 N35 Ru01 113.3(2) . . ?
C46 N41 C42 117.4(3) . . ?
Ru01 N48 H48A 111.5 . . ?
Ru01 N48 H48B 111.5 . . ?
H48A N48 H48B 109.3 . . ?
C47 N48 Ru01 101.47(16) . . ?
C47 N48 H48A 111.5 . . ?
C47 N48 H48B 111.5 . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 122.9(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C22 123.2(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C22 118.6(3) . . ?
N1 C6 C5 122.8(3) . . ?
N1 C6 C7 115.7(2) . . ?
C5 C6 C7 121.5(3) . . ?
N8 C7 C6 116.2(2) . . ?
N8 C7 C12 122.9(3) . . ?
C12 C7 C6 120.9(3) . . ?
N8 C9 H9 118.5 . . ?
N8 C9 C10 123.0(3) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 118.4(3) . . ?
C7 C12 C13 119.1(3) . . ?
C11 C12 C13 122.4(3) . . ?
N14 C13 C12 117.8(3) . . ?
N14 C13 C22 122.0(3) . . ?
C22 C13 C12 120.2(3) . . ?
N14 C15 C16 118.9(3) . . ?
N14 C15 C20 121.8(3) . . ?
C16 C15 C20 119.3(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
N21 C20 C15 120.8(3) . . ?
N21 C20 C19 119.8(3) . . ?
C19 C20 C15 119.4(3) . . ?
N21 C22 C5 118.4(3) . . ?
N21 C22 C13 122.1(3) . . ?
C13 C22 C5 119.5(3) . . ?
N23 C24 H24 118.2 . . ?
N23 C24 C25 123.5(3) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
N23 C28 C27 122.8(3) . . ?
N23 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
N29 C30 H30 118.9 . . ?
N29 C30 C31 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.4 . . ?
N29 C34 C33 121.1(3) . . ?
N29 C34 C47 111.6(3) . . ?
C33 C34 C47 127.2(3) . . ?
N35 C36 H36 119.0 . . ?
N35 C36 C37 121.9(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(3) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
N35 C40 C39 121.6(3) . . ?
N35 C40 C47 113.2(2) . . ?
C39 C40 C47 124.9(3) . . ?
N41 C42 H42 118.0 . . ?
N41 C42 C43 124.0(3) . . ?
C43 C42 H42 118.0 . . ?
C42 C43 H43 121.1 . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(3) . . ?
C46 C45 H45 120.7 . . ?
N41 C46 C45 122.4(3) . . ?
N41 C46 C47 115.6(3) . . ?
C45 C46 C47 121.5(3) . . ?
N48 C47 C34 104.4(2) . . ?
N48 C47 C40 105.8(2) . . ?
N48 C47 C46 108.7(2) . . ?
C40 C47 C34 104.6(2) . . ?
C40 C47 C46 114.9(2) . . ?
C46 C47 C34 117.4(3) . . ?
F1 P1 F3B 86.15(17) . . ?
F1 P1 F6A 92.9(3) . . ?
F2 P1 F1 178.67(15) . . ?
F2 P1 F3B 93.07(19) . . ?
F2 P1 F6A 86.5(3) . . ?
F3A P1 F1 95.9(3) . . ?
F3A P1 F2 82.9(3) . . ?
F3A P1 F6A 87.5(5) . . ?
F4A P1 F1 93.2(4) . . ?
F4A P1 F2 87.3(4) . . ?
F4A P1 F3A 89.9(5) . . ?
F4A P1 F5A 93.5(5) . . ?
F4A P1 F6A 173.5(4) . . ?
F4B P1 F1 90.8(3) . . ?
F4B P1 F2 90.3(3) . . ?
F4B P1 F3B 88.0(3) . . ?
F4B P1 F5B 91.8(3) . . ?
F5A P1 F1 89.3(4) . . ?
F5A P1 F2 91.9(4) . . ?
F5A P1 F3A 173.6(5) . . ?
F5A P1 F6A 88.5(5) . . ?
F5B P1 F1 90.2(2) . . ?
F5B P1 F2 90.6(2) . . ?
F5B P1 F3B 176.3(3) . . ?
F6B P1 F1 85.3(2) . . ?
F6B P1 F2 93.6(2) . . ?
F6B P1 F3B 88.9(3) . . ?
F6B P1 F4B 175.1(3) . . ?
F6B P1 F5B 91.1(3) . . ?
F7 P2 F8 177.09(19) . . ?
F7 P2 F9 89.11(14) . . ?
F7 P2 F12 89.74(18) . . ?
F8 P2 F9 89.46(14) . . ?
F8 P2 F12 87.74(18) . . ?
F9 P2 F12 90.48(15) . . ?
F10 P2 F7 91.23(16) . . ?
F10 P2 F8 91.28(18) . . ?
F10 P2 F9 88.89(14) . . ?
F10 P2 F11 90.62(15) . . ?
F10 P2 F12 178.83(18) . . ?
F11 P2 F7 90.19(16) . . ?
F11 P2 F8 91.27(16) . . ?
F11 P2 F9 179.13(14) . . ?
F11 P2 F12 90.02(15) . . ?
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
Ru01 N1 2.066(2) . ?
Ru01 N8 2.075(2) . ?
Ru01 N23 2.091(2) . ?
Ru01 N29 2.070(2) . ?
Ru01 N35 2.057(2) . ?
Ru01 N48 2.093(2) . ?
N1 C2 1.333(4) . ?
N1 C6 1.372(4) . ?
N8 C7 1.361(4) . ?
N8 C9 1.345(4) . ?
N14 C13 1.332(4) . ?
N14 C15 1.352(4) . ?
N21 C20 1.363(4) . ?
N21 C22 1.328(4) . ?
N23 C24 1.339(4) . ?
N23 C28 1.346(4) . ?
N29 C30 1.347(4) . ?
N29 C34 1.359(4) . ?
N35 C36 1.348(4) . ?
N35 C40 1.352(4) . ?
N41 C42 1.342(4) . ?
N41 C46 1.335(4) . ?
N48 H48A 0.9100 . ?
N48 H48B 0.9100 . ?
N48 C47 1.513(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 C6 1.392(4) . ?
C5 C22 1.474(4) . ?
C6 C7 1.444(4) . ?
C7 C12 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(4) . ?
C12 C13 1.461(4) . ?
C13 C22 1.424(4) . ?
C15 C16 1.424(4) . ?
C15 C20 1.425(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 C47 1.533(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(4) . ?
C40 C47 1.524(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C46 C47 1.527(4) . ?
P1 F1 1.603(2) . ?
P1 F2 1.596(2) . ?
P1 F3A 1.589(7) . ?
P1 F3B 1.615(4) . ?
P1 F4A 1.537(9) . ?
P1 F4B 1.578(5) . ?
P1 F5A 1.544(10) . ?
P1 F5B 1.578(5) . ?
P1 F6A 1.626(8) . ?
P1 F6B 1.562(4) . ?
P2 F7 1.585(3) . ?
P2 F8 1.587(3) . ?
P2 F9 1.594(2) . ?
P2 F10 1.574(3) . ?
P2 F11 1.584(3) . ?
P2 F12 1.600(3) . ?
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
Ru01 N1 C2 C3 173.7(2) . . . . ?
Ru01 N1 C6 C5 -173.5(2) . . . . ?
Ru01 N1 C6 C7 5.5(3) . . . . ?
Ru01 N8 C7 C6 -2.0(3) . . . . ?
Ru01 N8 C7 C12 178.0(2) . . . . ?
Ru01 N8 C9 C10 -178.9(2) . . . . ?
Ru01 N23 C24 C25 -177.0(2) . . . . ?
Ru01 N23 C28 C27 177.2(3) . . . . ?
Ru01 N29 C30 C31 170.4(3) . . . . ?
Ru01 N29 C34 C33 -172.3(2) . . . . ?
Ru01 N29 C34 C47 10.1(3) . . . . ?
Ru01 N35 C36 C37 169.6(3) . . . . ?
Ru01 N35 C40 C39 -167.4(2) . . . . ?
Ru01 N35 C40 C47 6.8(3) . . . . ?
Ru01 N48 C47 C34 56.8(2) . . . . ?
Ru01 N48 C47 C40 -53.3(2) . . . . ?
Ru01 N48 C47 C46 -177.18(19) . . . . ?
N1 C2 C3 C4 -1.0(5) . . . . ?
N1 C6 C7 N8 -2.3(4) . . . . ?
N1 C6 C7 C12 177.7(2) . . . . ?
N8 C7 C12 C11 0.9(4) . . . . ?
N8 C7 C12 C13 -176.5(2) . . . . ?
N8 C9 C10 C11 1.5(5) . . . . ?
N14 C13 C22 N21 -3.0(4) . . . . ?
N14 C13 C22 C5 177.9(3) . . . . ?
N14 C15 C16 C17 -176.6(3) . . . . ?
N14 C15 C20 N21 -3.2(4) . . . . ?
N14 C15 C20 C19 176.7(3) . . . . ?
N23 C24 C25 C26 -0.6(5) . . . . ?
N29 C30 C31 C32 0.8(6) . . . . ?
N29 C34 C47 N48 -45.5(3) . . . . ?
N29 C34 C47 C40 65.4(3) . . . . ?
N29 C34 C47 C46 -165.9(2) . . . . ?
N35 C36 C37 C38 -2.2(5) . . . . ?
N35 C40 C47 N48 32.2(3) . . . . ?
N35 C40 C47 C34 -77.7(3) . . . . ?
N35 C40 C47 C46 152.1(3) . . . . ?
N41 C42 C43 C44 -1.9(5) . . . . ?
N41 C46 C47 N48 -83.9(3) . . . . ?
N41 C46 C47 C34 34.2(4) . . . . ?
N41 C46 C47 C40 157.8(3) . . . . ?
C2 N1 C6 C5 1.4(4) . . . . ?
C2 N1 C6 C7 -179.6(2) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C22 179.8(3) . . . . ?
C4 C5 C6 N1 -1.1(4) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C22 N21 4.0(4) . . . . ?
C4 C5 C22 C13 -176.9(3) . . . . ?
C5 C6 C7 N8 176.7(2) . . . . ?
C5 C6 C7 C12 -3.3(4) . . . . ?
C6 N1 C2 C3 -0.3(4) . . . . ?
C6 C5 C22 N21 -176.0(2) . . . . ?
C6 C5 C22 C13 3.1(4) . . . . ?
C6 C7 C12 C11 -179.1(3) . . . . ?
C6 C7 C12 C13 3.5(4) . . . . ?
C7 N8 C9 C10 -0.8(4) . . . . ?
C7 C12 C13 N14 178.8(3) . . . . ?
C7 C12 C13 C22 -0.4(4) . . . . ?
C9 N8 C7 C6 179.6(2) . . . . ?
C9 N8 C7 C12 -0.4(4) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C10 C11 C12 C13 177.1(3) . . . . ?
C11 C12 C13 N14 1.5(4) . . . . ?
C11 C12 C13 C22 -177.7(3) . . . . ?
C12 C13 C22 N21 176.2(2) . . . . ?
C12 C13 C22 C5 -2.9(4) . . . . ?
C13 N14 C15 C16 179.7(3) . . . . ?
C13 N14 C15 C20 1.0(4) . . . . ?
C15 N14 C13 C12 -177.2(2) . . . . ?
C15 N14 C13 C22 2.0(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C15 C20 N21 178.1(3) . . . . ?
C16 C15 C20 C19 -2.0(4) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 N21 -179.5(3) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C20 N21 C22 C5 179.9(2) . . . . ?
C20 N21 C22 C13 0.8(4) . . . . ?
C20 C15 C16 C17 2.2(5) . . . . ?
C22 N21 C20 C15 2.1(4) . . . . ?
C22 N21 C20 C19 -177.8(3) . . . . ?
C22 C5 C6 N1 178.9(2) . . . . ?
C22 C5 C6 C7 -0.1(4) . . . . ?
C24 N23 C28 C27 -1.6(5) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 N23 0.2(6) . . . . ?
C28 N23 C24 C25 1.8(5) . . . . ?
C30 N29 C34 C33 2.4(5) . . . . ?
C30 N29 C34 C47 -175.2(3) . . . . ?
C30 C31 C32 C33 3.1(6) . . . . ?
C31 C32 C33 C34 -4.2(6) . . . . ?
C32 C33 C34 N29 1.4(5) . . . . ?
C32 C33 C34 C47 178.6(3) . . . . ?
C33 C34 C47 N48 137.1(3) . . . . ?
C33 C34 C47 C40 -112.0(4) . . . . ?
C33 C34 C47 C46 16.7(5) . . . . ?
C34 N29 C30 C31 -3.5(5) . . . . ?
C36 N35 C40 C39 5.1(4) . . . . ?
C36 N35 C40 C47 179.3(3) . . . . ?
C36 C37 C38 C39 2.9(6) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C39 C40 N35 -4.4(5) . . . . ?
C38 C39 C40 C47 -177.9(3) . . . . ?
C39 C40 C47 N48 -153.8(3) . . . . ?
C39 C40 C47 C34 96.3(3) . . . . ?
C39 C40 C47 C46 -33.9(4) . . . . ?
C40 N35 C36 C37 -1.8(5) . . . . ?
C42 N41 C46 C45 2.0(5) . . . . ?
C42 N41 C46 C47 173.6(3) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 N41 -2.4(5) . . . . ?
C44 C45 C46 C47 -173.5(3) . . . . ?
C45 C46 C47 N48 87.8(3) . . . . ?
C45 C46 C47 C34 -154.1(3) . . . . ?
C45 C46 C47 C40 -30.5(4) . . . . ?
C46 N41 C42 C43 0.2(5) . . . . ?
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 0.500 0.618 735.2 175.8 '4 ether'
2 0.500 0.000 -0.527 735.2 175.8 '4 ether'
