#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:30:15 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704044.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_7704044
loop_
_publ_author_name
'Oliveira, Katia M.'
'Peterson, Erica J.'
'Carroccia, Murilo C.'
'Cominetti, Marcia R.'
'Deflon, Victor M.'
'Farrell, Nicholas P.'
'Batista, Alzir A.'
'Correa, Rodrigo S.'
_publ_section_title
;
 Ru(II)-Naphthoquinone complexes with high selectivity for triple-negative
 breast cancer.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16193
_journal_page_last               16203
_journal_paper_doi               10.1039/d0dt01091j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C53 H49 N2 O3 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C54 H51 Cl2 F6 N2 O3 P3 Ru'
_chemical_formula_weight         1154.84
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.5210(10)
_cell_angle_beta                 100.4210(10)
_cell_angle_gamma                92.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7860(2)
_cell_length_b                   12.8648(2)
_cell_length_c                   17.3677(3)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.39
_cell_volume                     2576.50(7)
_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      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30352
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         1.591
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0664 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.9364.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+2.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8251
_reflns_number_total             9463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01091j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704043--7704045.cif.'
_cod_database_code               7704044
_shelx_shelxl_version_number     2016/6
_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   0.961
_shelx_estimated_absorpt_t_min   0.809
_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. Others
 Sof(F1B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C131(H13a,H13b), C132(H13c,H13d), C232(H23a,H23b), C231(H23c,H23d), C11(H11a,
 H11b), C1S(H1Sa,H1Sb)
3.b Aromatic/amide H refined with riding coordinates:
 C116(H116), C115(H115), C114(H114), C113(H113), C112(H112), C122(H122),
 C125(H125), C126(H126), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C226(H226), C225(H225), C224(H224), C223(H223), C222(H222),
 C10(H10), C9(H9), C8(H8), C7(H7), C25(H25), C24(H24), C23(H23), C22(H22),
 C16(H16), C17(H17), C18(H18), C19(H19), C123(H123), C124(H124)
3.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_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 0.25001(2) 0.17017(2) 0.27261(2) 0.02847(7) Uani 1 1 d . . . . .
P3 P 0.71505(9) 0.57061(8) 0.13225(6) 0.0647(3) Uani 1 1 d . . . . .
P1 P 0.35938(5) 0.26784(5) 0.37759(4) 0.03344(15) Uani 1 1 d . . . . .
P2 P 0.32443(5) 0.01345(5) 0.30530(4) 0.03253(15) Uani 1 1 d . . . . .
F1A F 0.8008(17) 0.5763(16) 0.0743(11) 0.133(6) Uani 0.47(2) 1 d . . P A 1
F3A F 0.8291(11) 0.5957(7) 0.2047(8) 0.123(4) Uani 0.47(2) 1 d . . P A 1
F5A F 0.6152(11) 0.5444(19) 0.0705(10) 0.155(7) Uani 0.47(2) 1 d . . P A 1
F6A F 0.6400(17) 0.5775(14) 0.1991(8) 0.123(6) Uani 0.47(2) 1 d . . P A 1
F1B F 0.8290(12) 0.5735(12) 0.1001(12) 0.129(6) Uani 0.53(2) 1 d . . P A 2
F3B F 0.7616(18) 0.6359(14) 0.2041(6) 0.178(7) Uani 0.53(2) 1 d . . P A 2
F5B F 0.6559(13) 0.5024(7) 0.0486(5) 0.109(3) Uani 0.53(2) 1 d . . P A 2
F6B F 0.5959(13) 0.5542(10) 0.1590(12) 0.128(5) Uani 0.53(2) 1 d . . P A 2
F2 F 0.6840(4) 0.6779(3) 0.1045(3) 0.177(2) Uani 1 1 d . . . . .
F4 F 0.7402(2) 0.45600(19) 0.15396(17) 0.1031(8) Uani 1 1 d . . . . .
O1 O 0.12931(14) 0.08073(13) 0.17895(10) 0.0334(4) Uani 1 1 d . . . . .
O4 O -0.29099(18) 0.0456(2) 0.24697(16) 0.0781(8) Uani 1 1 d . . . . .
N1 N 0.36173(18) 0.21986(17) 0.20122(12) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.16887(17) 0.29961(16) 0.22726(13) 0.0366(5) Uani 1 1 d . . . . .
C111 C 0.3245(2) 0.2548(2) 0.47516(15) 0.0387(6) Uani 1 1 d . . . . .
C116 C 0.3786(3) 0.3208(3) 0.54026(18) 0.0576(8) Uani 1 1 d . . . . .
H116 H 0.432888 0.373007 0.534317 0.069 Uiso 1 1 calc R . . . .
C115 C 0.3523(3) 0.3093(3) 0.6135(2) 0.0699(10) Uani 1 1 d . . . . .
H115 H 0.387661 0.354894 0.656287 0.084 Uiso 1 1 calc R . . . .
C114 C 0.2745(3) 0.2312(3) 0.62369(19) 0.0641(10) Uani 1 1 d . . . . .
H114 H 0.257654 0.223441 0.673308 0.077 Uiso 1 1 calc R . . . .
C113 C 0.2214(3) 0.1645(3) 0.56062(18) 0.0540(8) Uani 1 1 d . . . . .
H113 H 0.169592 0.110758 0.567642 0.065 Uiso 1 1 calc R . . . .
C112 C 0.2449(2) 0.1769(2) 0.48628(16) 0.0429(6) Uani 1 1 d . . . . .
H112 H 0.206905 0.132669 0.443501 0.051 Uiso 1 1 calc R . . . .
C121 C 0.3474(2) 0.4074(2) 0.36561(18) 0.0446(7) Uani 1 1 d . . . . .
C122 C 0.2715(3) 0.4655(3) 0.4006(3) 0.0698(10) Uani 1 1 d . . . . .
H122 H 0.231766 0.435878 0.435988 0.084 Uiso 1 1 calc R . . . .
C125 C 0.3858(4) 0.5560(3) 0.2957(3) 0.0796(12) Uani 1 1 d . . . . .
H125 H 0.423949 0.586206 0.259848 0.096 Uiso 1 1 calc R . . . .
C126 C 0.4061(3) 0.4545(2) 0.31358(19) 0.0549(8) Uani 1 1 d . . . . .
H126 H 0.459228 0.417734 0.290600 0.066 Uiso 1 1 calc R . . . .
C131 C 0.5185(2) 0.2621(2) 0.39679(17) 0.0428(6) Uani 1 1 d . . . . .
H13A H 0.543761 0.260597 0.346581 0.051 Uiso 1 1 calc R . . . .
H13B H 0.551402 0.326702 0.426830 0.051 Uiso 1 1 calc R . . . .
C132 C 0.5712(2) 0.1721(2) 0.43976(17) 0.0467(7) Uani 1 1 d . . . . .
H13C H 0.653883 0.188429 0.454463 0.056 Uiso 1 1 calc R . . . .
H13D H 0.541058 0.169853 0.488052 0.056 Uiso 1 1 calc R . . . .
C232 C 0.5521(2) 0.0634(2) 0.39688(17) 0.0461(7) Uani 1 1 d . . . . .
H23A H 0.611083 0.020475 0.421677 0.055 Uiso 1 1 calc R . . . .
H23B H 0.563058 0.068498 0.343250 0.055 Uiso 1 1 calc R . . . .
C231 C 0.4327(2) 0.0071(2) 0.39453(16) 0.0418(6) Uani 1 1 d . . . . .
H23C H 0.401503 0.036300 0.438892 0.050 Uiso 1 1 calc R . . . .
H23D H 0.444057 -0.065904 0.401870 0.050 Uiso 1 1 calc R . . . .
C211 C 0.3845(2) -0.0597(2) 0.22882(16) 0.0381(6) Uani 1 1 d . . . . .
C212 C 0.4573(3) -0.1398(2) 0.24652(19) 0.0516(8) Uani 1 1 d . . . . .
H212 H 0.479961 -0.153801 0.298591 0.062 Uiso 1 1 calc R . . . .
C213 C 0.4965(3) -0.1988(3) 0.1880(2) 0.0625(9) Uani 1 1 d . . . . .
H213 H 0.545175 -0.252111 0.200626 0.075 Uiso 1 1 calc R . . . .
C214 C 0.4632(3) -0.1782(3) 0.1108(2) 0.0622(9) Uani 1 1 d . . . . .
H214 H 0.489659 -0.217753 0.071267 0.075 Uiso 1 1 calc R . . . .
C215 C 0.3914(3) -0.0999(3) 0.09201(19) 0.0568(8) Uani 1 1 d . . . . .
H215 H 0.369293 -0.086089 0.039839 0.068 Uiso 1 1 calc R . . . .
C216 C 0.3516(2) -0.0411(2) 0.15095(17) 0.0460(7) Uani 1 1 d . . . . .
H216 H 0.302112 0.011585 0.137848 0.055 Uiso 1 1 calc R . . . .
C221 C 0.2107(2) -0.0825(2) 0.31917(16) 0.0368(6) Uani 1 1 d . . . . .
C226 C 0.1819(3) -0.0933(2) 0.39275(18) 0.0506(7) Uani 1 1 d . . . . .
H226 H 0.223240 -0.053467 0.436841 0.061 Uiso 1 1 calc R . . . .
C225 C 0.0925(3) -0.1628(3) 0.4005(2) 0.0645(9) Uani 1 1 d . . . . .
H225 H 0.074862 -0.169861 0.449944 0.077 Uiso 1 1 calc R . . . .
C224 C 0.0294(3) -0.2216(3) 0.3364(2) 0.0636(9) Uani 1 1 d . . . . .
H224 H -0.031108 -0.267583 0.342357 0.076 Uiso 1 1 calc R . . . .
C223 C 0.0560(3) -0.2122(3) 0.2632(2) 0.0569(8) Uani 1 1 d . . . . .
H223 H 0.013305 -0.251648 0.219428 0.068 Uiso 1 1 calc R . . . .
C222 C 0.1466(2) -0.1437(2) 0.25505(18) 0.0457(7) Uani 1 1 d . . . . .
H222 H 0.164913 -0.138573 0.205545 0.055 Uiso 1 1 calc R . . . .
O2 O 0.10589(13) 0.13978(13) 0.32374(10) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.0151(2) 0.09663(19) 0.27599(14) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.0340(2) 0.05763(19) 0.19713(15) 0.0315(5) Uani 1 1 d . . . . .
C6 C -0.0576(2) -0.0048(2) 0.14248(15) 0.0372(6) Uani 1 1 d . . . . .
C5 C -0.1684(2) -0.0095(2) 0.16048(17) 0.0445(7) Uani 1 1 d . . . . .
C10 C -0.2581(3) -0.0638(3) 0.1079(2) 0.0645(9) Uani 1 1 d . . . . .
H10 H -0.332786 -0.065618 0.118380 0.077 Uiso 1 1 calc R . . . .
C9 C -0.2362(3) -0.1152(3) 0.0399(2) 0.0720(11) Uani 1 1 d . . . . .
H9 H -0.296784 -0.151454 0.004768 0.086 Uiso 1 1 calc R . . . .
C8 C -0.1271(3) -0.1137(3) 0.0232(2) 0.0644(9) Uani 1 1 d . . . . .
H8 H -0.113688 -0.149996 -0.022451 0.077 Uiso 1 1 calc R . . . .
C7 C -0.0362(3) -0.0579(2) 0.07452(17) 0.0490(7) Uani 1 1 d . . . . .
H7 H 0.038125 -0.056180 0.063359 0.059 Uiso 1 1 calc R . . . .
C4 C -0.1908(2) 0.0439(2) 0.23536(19) 0.0491(7) Uani 1 1 d . . . . .
C3 C -0.0942(2) 0.0914(2) 0.29292(16) 0.0386(6) Uani 1 1 d . . . . .
C11 C -0.1181(2) 0.1422(2) 0.36889(18) 0.0492(7) Uani 1 1 d . . . . .
H11A H -0.046535 0.152691 0.407047 0.059 Uiso 1 1 calc R . . . .
H11B H -0.170858 0.096420 0.389548 0.059 Uiso 1 1 calc R . . . .
C12 C -0.1701(3) 0.2461(3) 0.3570(2) 0.0617(9) Uani 1 1 d . . . . .
C13 C -0.1303(3) 0.3380(3) 0.3919(2) 0.0646(9) Uani 1 1 d . . . . .
C14 C -0.0215(4) 0.3570(3) 0.4527(3) 0.0897(13) Uani 1 1 d . . . . .
H14A H -0.041093 0.371394 0.503626 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.023693 0.415622 0.440721 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.022428 0.296082 0.452681 0.135 Uiso 1 1 calc GR . . . .
C25 C 0.0734(2) 0.3385(2) 0.24715(19) 0.0492(7) Uani 1 1 d . . . . .
H25 H 0.044053 0.312151 0.288428 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0179(3) 0.4157(3) 0.2087(3) 0.0699(10) Uani 1 1 d . . . . .
H24 H -0.047548 0.442000 0.223973 0.084 Uiso 1 1 calc R . . . .
C23 C 0.0598(3) 0.4535(3) 0.1477(3) 0.0828(13) Uani 1 1 d . . . . .
H23 H 0.022621 0.505451 0.120575 0.099 Uiso 1 1 calc R . . . .
C22 C 0.1571(3) 0.4147(3) 0.1261(2) 0.0686(10) Uani 1 1 d . . . . .
H22 H 0.185800 0.439598 0.084121 0.082 Uiso 1 1 calc R . . . .
C21 C 0.2122(2) 0.3379(2) 0.16787(17) 0.0428(6) Uani 1 1 d . . . . .
C20 C 0.3218(2) 0.2974(2) 0.15518(16) 0.0402(6) Uani 1 1 d . . . . .
C16 C 0.4667(2) 0.1864(2) 0.19524(17) 0.0438(7) Uani 1 1 d . . . . .
H16 H 0.494896 0.133747 0.225751 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5341(3) 0.2263(3) 0.14619(19) 0.0552(8) Uani 1 1 d . . . . .
H17 H 0.606369 0.201332 0.144257 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4933(3) 0.3035(3) 0.1000(2) 0.0622(9) Uani 1 1 d . . . . .
H18 H 0.537352 0.331438 0.066404 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3872(3) 0.3382(3) 0.10457(18) 0.0543(8) Uani 1 1 d . . . . .
H19 H 0.358242 0.389917 0.073336 0.065 Uiso 1 1 calc R . . . .
C15 C -0.1939(5) 0.4345(4) 0.3742(3) 0.1074(17) Uani 1 1 d . . . . .
H15A H -0.258946 0.417023 0.332402 0.161 Uiso 1 1 calc GR . . . .
H15B H -0.142909 0.486008 0.358648 0.161 Uiso 1 1 calc GR . . . .
H15C H -0.220461 0.462009 0.420340 0.161 Uiso 1 1 calc GR . . . .
C123 C 0.2547(4) 0.5675(3) 0.3832(4) 0.1013(17) Uani 1 1 d . . . . .
H123 H 0.204758 0.606242 0.407851 0.122 Uiso 1 1 calc R . . . .
C124 C 0.3100(4) 0.6118(3) 0.3306(4) 0.1005(17) Uani 1 1 d . . . . .
H124 H 0.296474 0.679694 0.318447 0.121 Uiso 1 1 calc R . . . .
Cl1 Cl -0.1086(3) 0.31181(14) -0.06096(14) 0.2345(15) Uani 1 1 d . . . . .
Cl2 Cl -0.16054(13) 0.21107(10) 0.06789(8) 0.1117(4) Uani 1 1 d . . . . .
C1S C -0.1841(5) 0.3141(3) 0.0100(3) 0.0994(15) Uani 1 1 d . . . . .
H1SA H -0.265630 0.312346 -0.012939 0.119 Uiso 1 1 calc R . . . .
H1SB H -0.164368 0.379226 0.042945 0.119 Uiso 1 1 calc R . . . .
H12 H -0.242(3) 0.251(3) 0.312(2) 0.072(11) Uiso 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
P1 Ru1 P2 95.26(2) . . ?
O1 Ru1 P1 173.53(4) . . ?
O1 Ru1 P2 87.08(5) . . ?
N1 Ru1 P1 89.95(6) . . ?
N1 Ru1 P2 100.81(6) . . ?
N1 Ru1 O1 95.55(7) . . ?
N1 Ru1 N2 78.35(8) . . ?
N1 Ru1 O2 164.75(7) . . ?
N2 Ru1 P1 93.42(6) . . ?
N2 Ru1 P2 171.28(6) . . ?
N2 Ru1 O1 84.37(7) . . ?
O2 Ru1 P1 97.38(5) . . ?
O2 Ru1 P2 91.85(5) . . ?
O2 Ru1 O1 76.49(6) . . ?
O2 Ru1 N2 87.84(7) . . ?
F1A P3 F3A 87.2(8) . . ?
F1A P3 F6A 171.7(10) . . ?
F1A P3 F4 95.8(7) . . ?
F5A P3 F1A 93.9(9) . . ?
F5A P3 F3A 177.6(8) . . ?
F5A P3 F6A 93.2(7) . . ?
F5A P3 F2 77.4(9) . . ?
F5A P3 F4 97.9(9) . . ?
F6A P3 F3A 85.9(6) . . ?
F1B P3 F5B 86.6(7) . . ?
F1B P3 F6B 172.9(8) . . ?
F1B P3 F4 87.6(6) . . ?
F3B P3 F1B 95.1(8) . . ?
F3B P3 F5B 176.1(9) . . ?
F3B P3 F6B 91.1(6) . . ?
F3B P3 F2 80.6(9) . . ?
F3B P3 F4 104.2(9) . . ?
F6B P3 F5B 87.4(6) . . ?
F6B P3 F4 87.6(5) . . ?
F2 P3 F1A 83.2(7) . . ?
F2 P3 F3A 104.9(4) . . ?
F2 P3 F6A 94.1(6) . . ?
F2 P3 F1B 92.9(6) . . ?
F2 P3 F5B 95.8(4) . . ?
F2 P3 F6B 91.4(5) . . ?
F2 P3 F4 175.1(3) . . ?
F4 P3 F3A 79.8(3) . . ?
F4 P3 F6A 87.5(6) . . ?
F4 P3 F5B 79.3(4) . . ?
C111 P1 Ru1 118.34(9) . . ?
C111 P1 C121 103.33(13) . . ?
C111 P1 C131 102.16(12) . . ?
C121 P1 Ru1 110.27(9) . . ?
C121 P1 C131 100.24(13) . . ?
C131 P1 Ru1 119.89(10) . . ?
C231 P2 Ru1 120.84(10) . . ?
C231 P2 C211 103.82(12) . . ?
C231 P2 C221 101.87(12) . . ?
C211 P2 Ru1 115.84(9) . . ?
C211 P2 C221 100.07(12) . . ?
C221 P2 Ru1 111.62(8) . . ?
C1 O1 Ru1 113.58(15) . . ?
C20 N1 Ru1 114.45(17) . . ?
C16 N1 Ru1 128.33(19) . . ?
C16 N1 C20 117.2(2) . . ?
C25 N2 Ru1 125.56(19) . . ?
C25 N2 C21 119.3(2) . . ?
C21 N2 Ru1 114.84(17) . . ?
C116 C111 P1 121.3(2) . . ?
C112 C111 P1 120.5(2) . . ?
C112 C111 C116 118.2(3) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C116 C115 H115 119.8 . . ?
C114 C115 C116 120.5(3) . . ?
C114 C115 H115 119.8 . . ?
C115 C114 H114 120.1 . . ?
C113 C114 C115 119.9(3) . . ?
C113 C114 H114 120.1 . . ?
C114 C113 H113 119.9 . . ?
C114 C113 C112 120.2(3) . . ?
C112 C113 H113 119.9 . . ?
C111 C112 C113 120.6(3) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C122 C121 P1 121.7(2) . . ?
C122 C121 C126 118.3(3) . . ?
C126 C121 P1 119.7(2) . . ?
C121 C122 H122 119.9 . . ?
C121 C122 C123 120.2(4) . . ?
C123 C122 H122 119.9 . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.4(4) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 C121 120.4(4) . . ?
C125 C126 H126 119.8 . . ?
P1 C131 H13A 107.7 . . ?
P1 C131 H13B 107.7 . . ?
H13A C131 H13B 107.1 . . ?
C132 C131 P1 118.65(19) . . ?
C132 C131 H13A 107.7 . . ?
C132 C131 H13B 107.7 . . ?
C131 C132 H13C 107.8 . . ?
C131 C132 H13D 107.8 . . ?
H13C C132 H13D 107.2 . . ?
C232 C132 C131 117.9(2) . . ?
C232 C132 H13C 107.8 . . ?
C232 C132 H13D 107.8 . . ?
C132 C232 H23A 108.3 . . ?
C132 C232 H23B 108.3 . . ?
C132 C232 C231 115.8(2) . . ?
H23A C232 H23B 107.4 . . ?
C231 C232 H23A 108.3 . . ?
C231 C232 H23B 108.3 . . ?
P2 C231 H23C 108.1 . . ?
P2 C231 H23D 108.1 . . ?
C232 C231 P2 116.67(19) . . ?
C232 C231 H23C 108.1 . . ?
C232 C231 H23D 108.1 . . ?
H23C C231 H23D 107.3 . . ?
C212 C211 P2 121.4(2) . . ?
C216 C211 P2 120.2(2) . . ?
C216 C211 C212 118.3(3) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 C211 121.0(3) . . ?
C213 C212 H212 119.5 . . ?
C212 C213 H213 120.2 . . ?
C214 C213 C212 119.7(3) . . ?
C214 C213 H213 120.2 . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.3(3) . . ?
C215 C214 H214 119.9 . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 119.9(3) . . ?
C216 C215 H215 120.0 . . ?
C211 C216 C215 120.8(3) . . ?
C211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C226 C221 P2 121.9(2) . . ?
C222 C221 P2 120.3(2) . . ?
C222 C221 C226 117.7(3) . . ?
C221 C226 H226 119.8 . . ?
C225 C226 C221 120.4(3) . . ?
C225 C226 H226 119.8 . . ?
C226 C225 H225 119.5 . . ?
C224 C225 C226 121.0(3) . . ?
C224 C225 H225 119.5 . . ?
C225 C224 H224 120.2 . . ?
C225 C224 C223 119.7(3) . . ?
C223 C224 H224 120.2 . . ?
C224 C223 H223 120.2 . . ?
C224 C223 C222 119.7(3) . . ?
C222 C223 H223 120.2 . . ?
C221 C222 H222 119.3 . . ?
C223 C222 C221 121.5(3) . . ?
C223 C222 H222 119.3 . . ?
C2 O2 Ru1 115.35(15) . . ?
O2 C2 C1 115.6(2) . . ?
O2 C2 C3 124.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
O1 C1 C2 118.0(2) . . ?
O1 C1 C6 121.7(2) . . ?
C6 C1 C2 120.3(2) . . ?
C5 C6 C1 118.1(2) . . ?
C7 C6 C1 121.4(2) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C5 C4 120.7(2) . . ?
C10 C5 C6 119.3(3) . . ?
C10 C5 C4 120.0(3) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
O4 C4 C5 119.3(3) . . ?
O4 C4 C3 121.6(3) . . ?
C3 C4 C5 119.1(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 C11 120.9(2) . . ?
C4 C3 C11 118.4(2) . . ?
C3 C11 H11A 109.4 . . ?
C3 C11 H11B 109.4 . . ?
C3 C11 C12 111.2(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12 119.5(19) . . ?
C13 C12 C11 127.8(3) . . ?
C13 C12 H12 112.4(19) . . ?
C12 C13 C14 124.4(4) . . ?
C12 C13 C15 121.2(4) . . ?
C14 C13 C15 114.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C25 H25 118.9 . . ?
N2 C25 C24 122.1(3) . . ?
C24 C25 H25 118.9 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
N2 C21 C22 120.5(3) . . ?
N2 C21 C20 115.2(2) . . ?
C22 C21 C20 124.2(3) . . ?
N1 C20 C21 115.7(2) . . ?
N1 C20 C19 120.8(3) . . ?
C19 C20 C21 123.3(3) . . ?
N1 C16 H16 118.4 . . ?
N1 C16 C17 123.2(3) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C122 C123 H123 119.5 . . ?
C124 C123 C122 121.0(4) . . ?
C124 C123 H123 119.5 . . ?
C125 C124 H124 120.2 . . ?
C123 C124 C125 119.7(4) . . ?
C123 C124 H124 120.2 . . ?
Cl1 C1S Cl2 113.2(3) . . ?
Cl1 C1S H1SA 108.9 . . ?
Cl1 C1S H1SB 108.9 . . ?
Cl2 C1S H1SA 108.9 . . ?
Cl2 C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?
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 P1 2.2791(7) . ?
Ru1 P2 2.3087(6) . ?
Ru1 O1 2.1684(17) . ?
Ru1 N1 2.077(2) . ?
Ru1 N2 2.097(2) . ?
Ru1 O2 2.0886(16) . ?
P3 F1A 1.552(13) . ?
P3 F3A 1.666(8) . ?
P3 F5A 1.448(11) . ?
P3 F6A 1.581(12) . ?
P3 F1B 1.544(12) . ?
P3 F3B 1.450(7) . ?
P3 F5B 1.655(8) . ?
P3 F6B 1.567(11) . ?
P3 F2 1.537(3) . ?
P3 F4 1.579(2) . ?
P1 C111 1.832(3) . ?
P1 C121 1.833(3) . ?
P1 C131 1.851(3) . ?
P2 C231 1.831(3) . ?
P2 C211 1.833(3) . ?
P2 C221 1.839(3) . ?
O1 C1 1.249(3) . ?
O4 C4 1.234(3) . ?
N1 C20 1.376(3) . ?
N1 C16 1.348(3) . ?
N2 C25 1.344(3) . ?
N2 C21 1.346(4) . ?
C111 C116 1.392(4) . ?
C111 C112 1.388(4) . ?
C116 H116 0.9300 . ?
C116 C115 1.380(5) . ?
C115 H115 0.9300 . ?
C115 C114 1.371(5) . ?
C114 H114 0.9300 . ?
C114 C113 1.370(5) . ?
C113 H113 0.9300 . ?
C113 C112 1.388(4) . ?
C112 H112 0.9300 . ?
C121 C122 1.385(4) . ?
C121 C126 1.391(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.386(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.387(5) . ?
C125 C124 1.368(7) . ?
C126 H126 0.9300 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C132 1.523(4) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C132 C232 1.518(4) . ?
C232 H23A 0.9700 . ?
C232 H23B 0.9700 . ?
C232 C231 1.543(4) . ?
C231 H23C 0.9700 . ?
C231 H23D 0.9700 . ?
C211 C212 1.390(4) . ?
C211 C216 1.381(4) . ?
C212 H212 0.9300 . ?
C212 C213 1.380(4) . ?
C213 H213 0.9300 . ?
C213 C214 1.377(5) . ?
C214 H214 0.9300 . ?
C214 C215 1.369(5) . ?
C215 H215 0.9300 . ?
C215 C216 1.388(4) . ?
C216 H216 0.9300 . ?
C221 C226 1.396(4) . ?
C221 C222 1.389(4) . ?
C226 H226 0.9300 . ?
C226 C225 1.381(4) . ?
C225 H225 0.9300 . ?
C225 C224 1.369(5) . ?
C224 H224 0.9300 . ?
C224 C223 1.376(5) . ?
C223 H223 0.9300 . ?
C223 C222 1.385(4) . ?
C222 H222 0.9300 . ?
O2 C2 1.300(3) . ?
C2 C1 1.480(3) . ?
C2 C3 1.372(3) . ?
C1 C6 1.462(4) . ?
C6 C5 1.396(4) . ?
C6 C7 1.386(4) . ?
C5 C10 1.384(4) . ?
C5 C4 1.495(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(4) . ?
C7 H7 0.9300 . ?
C4 C3 1.447(4) . ?
C3 C11 1.504(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.512(5) . ?
C12 C13 1.309(5) . ?
C12 H12 1.05(4) . ?
C13 C14 1.503(6) . ?
C13 C15 1.505(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.368(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.360(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(4) . ?
C21 C20 1.463(4) . ?
C20 C19 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(5) . ?
C19 H19 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C123 H123 0.9300 . ?
C123 C124 1.357(7) . ?
C124 H124 0.9300 . ?
Cl1 C1S 1.644(5) . ?
Cl2 C1S 1.729(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
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 P1 C111 C116 -172.3(2) . . . . ?
Ru1 P1 C111 C112 9.1(3) . . . . ?
Ru1 P1 C121 C122 97.2(3) . . . . ?
Ru1 P1 C121 C126 -75.8(2) . . . . ?
Ru1 P1 C131 C132 -81.9(2) . . . . ?
Ru1 P2 C231 C232 -66.4(2) . . . . ?
Ru1 P2 C211 C212 163.3(2) . . . . ?
Ru1 P2 C211 C216 -21.2(3) . . . . ?
Ru1 P2 C221 C226 -92.1(2) . . . . ?
Ru1 P2 C221 C222 84.8(2) . . . . ?
Ru1 O1 C1 C2 2.4(3) . . . . ?
Ru1 O1 C1 C6 -178.37(17) . . . . ?
Ru1 N1 C20 C21 4.4(3) . . . . ?
Ru1 N1 C20 C19 -180.0(2) . . . . ?
Ru1 N1 C16 C17 -179.2(2) . . . . ?
Ru1 N2 C25 C24 -172.4(3) . . . . ?
Ru1 N2 C21 C22 171.8(2) . . . . ?
Ru1 N2 C21 C20 -11.7(3) . . . . ?
Ru1 O2 C2 C1 11.2(3) . . . . ?
Ru1 O2 C2 C3 -164.9(2) . . . . ?
P1 C111 C116 C115 -179.3(3) . . . . ?
P1 C111 C112 C113 177.6(2) . . . . ?
P1 C121 C122 C123 -172.5(3) . . . . ?
P1 C121 C126 C125 171.2(3) . . . . ?
P1 C131 C132 C232 69.3(3) . . . . ?
P2 C211 C212 C213 176.0(3) . . . . ?
P2 C211 C216 C215 -176.4(2) . . . . ?
P2 C221 C226 C225 177.0(3) . . . . ?
P2 C221 C222 C223 -176.2(2) . . . . ?
O1 C1 C6 C5 -167.2(2) . . . . ?
O1 C1 C6 C7 12.6(4) . . . . ?
O4 C4 C3 C2 -174.3(3) . . . . ?
O4 C4 C3 C11 1.0(5) . . . . ?
N1 C20 C19 C18 -0.9(5) . . . . ?
N1 C16 C17 C18 -0.6(5) . . . . ?
N2 C25 C24 C23 0.8(6) . . . . ?
N2 C21 C20 N1 4.9(4) . . . . ?
N2 C21 C20 C19 -170.6(3) . . . . ?
C111 P1 C121 C122 -30.2(3) . . . . ?
C111 P1 C121 C126 156.8(2) . . . . ?
C111 P1 C131 C132 51.3(3) . . . . ?
C111 C116 C115 C114 1.5(5) . . . . ?
C116 C111 C112 C113 -1.0(4) . . . . ?
C116 C115 C114 C113 -0.6(6) . . . . ?
C115 C114 C113 C112 -1.1(5) . . . . ?
C114 C113 C112 C111 1.9(4) . . . . ?
C112 C111 C116 C115 -0.7(5) . . . . ?
C121 P1 C111 C116 -50.2(3) . . . . ?
C121 P1 C111 C112 131.3(2) . . . . ?
C121 P1 C131 C132 157.5(2) . . . . ?
C121 C122 C123 C124 1.3(7) . . . . ?
C122 C121 C126 C125 -2.0(5) . . . . ?
C122 C123 C124 C125 -1.7(8) . . . . ?
C126 C121 C122 C123 0.5(5) . . . . ?
C126 C125 C124 C123 0.2(7) . . . . ?
C131 P1 C111 C116 53.6(3) . . . . ?
C131 P1 C111 C112 -124.9(2) . . . . ?
C131 P1 C121 C122 -135.5(3) . . . . ?
C131 P1 C121 C126 51.6(3) . . . . ?
C131 C132 C232 C231 -78.7(3) . . . . ?
C132 C232 C231 P2 97.6(3) . . . . ?
C231 P2 C211 C212 28.4(3) . . . . ?
C231 P2 C211 C216 -156.1(2) . . . . ?
C231 P2 C221 C226 38.2(2) . . . . ?
C231 P2 C221 C222 -144.9(2) . . . . ?
C211 P2 C231 C232 65.6(2) . . . . ?
C211 P2 C221 C226 144.7(2) . . . . ?
C211 P2 C221 C222 -38.3(2) . . . . ?
C211 C212 C213 C214 0.0(5) . . . . ?
C212 C211 C216 C215 -0.8(4) . . . . ?
C212 C213 C214 C215 -0.1(5) . . . . ?
C213 C214 C215 C216 -0.2(5) . . . . ?
C214 C215 C216 C211 0.7(5) . . . . ?
C216 C211 C212 C213 0.4(5) . . . . ?
C221 P2 C231 C232 169.2(2) . . . . ?
C221 P2 C211 C212 -76.6(3) . . . . ?
C221 P2 C211 C216 98.9(2) . . . . ?
C221 C226 C225 C224 -0.8(5) . . . . ?
C226 C221 C222 C223 0.9(4) . . . . ?
C226 C225 C224 C223 0.7(6) . . . . ?
C225 C224 C223 C222 0.2(5) . . . . ?
C224 C223 C222 C221 -1.0(5) . . . . ?
C222 C221 C226 C225 0.0(4) . . . . ?
O2 C2 C1 O1 -9.2(3) . . . . ?
O2 C2 C1 C6 171.6(2) . . . . ?
O2 C2 C3 C4 178.6(3) . . . . ?
O2 C2 C3 C11 3.5(4) . . . . ?
C2 C1 C6 C5 12.0(4) . . . . ?
C2 C1 C6 C7 -168.2(2) . . . . ?
C2 C3 C11 C12 100.1(3) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C2 C3 C11 -172.4(2) . . . . ?
C1 C6 C5 C10 176.8(3) . . . . ?
C1 C6 C5 C4 -2.8(4) . . . . ?
C1 C6 C7 C8 -178.1(3) . . . . ?
C6 C5 C10 C9 2.1(5) . . . . ?
C6 C5 C4 O4 174.3(3) . . . . ?
C6 C5 C4 C3 -6.4(4) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C5 C10 C9 C8 0.0(6) . . . . ?
C5 C4 C3 C2 6.5(4) . . . . ?
C5 C4 C3 C11 -178.3(3) . . . . ?
C10 C5 C4 O4 -5.3(5) . . . . ?
C10 C5 C4 C3 174.0(3) . . . . ?
C10 C9 C8 C7 -1.3(6) . . . . ?
C9 C8 C7 C6 0.4(5) . . . . ?
C7 C6 C5 C10 -3.0(4) . . . . ?
C7 C6 C5 C4 177.4(3) . . . . ?
C4 C5 C10 C9 -178.3(3) . . . . ?
C4 C3 C11 C12 -75.1(3) . . . . ?
C3 C2 C1 O1 167.1(2) . . . . ?
C3 C2 C1 C6 -12.2(4) . . . . ?
C3 C11 C12 C13 -122.0(4) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 C15 -179.1(3) . . . . ?
C25 N2 C21 C22 -1.8(4) . . . . ?
C25 N2 C21 C20 174.7(2) . . . . ?
C25 C24 C23 C22 -0.6(6) . . . . ?
C24 C23 C22 C21 -0.7(6) . . . . ?
C23 C22 C21 N2 1.9(5) . . . . ?
C23 C22 C21 C20 -174.2(3) . . . . ?
C22 C21 C20 N1 -178.8(3) . . . . ?
C22 C21 C20 C19 5.8(5) . . . . ?
C21 N2 C25 C24 0.4(4) . . . . ?
C21 C20 C19 C18 174.3(3) . . . . ?
C20 N1 C16 C17 0.3(4) . . . . ?
C16 N1 C20 C21 -175.1(2) . . . . ?
C16 N1 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C124 C125 C126 C121 1.7(5) . . . . ?
