#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:55:22 +0300 (Wed, 05 May 2021) $
#$Revision: 264853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560264.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_1560264
loop_
_publ_author_name
'León, Félix'
'Comas-Vives, Aleix'
'Álvarez, Eleuterio'
'Pizzano, Antonio'
_publ_section_title
;
 A combined experimental and computational study to decipher complexity in
 the asymmetric hydrogenation of imines with Ru catalysts bearing
 atropisomerizable ligands
;
_journal_issue                   7
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2497
_journal_page_last               2511
_journal_paper_doi               10.1039/D0CY02390F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_sum            'C55 H68 Cl2 N2 O3 P2 Ru'
_chemical_formula_weight         1039.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.344(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.485(3)
_cell_length_b                   13.276(3)
_cell_length_c                   16.008(4)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.29
_cell_volume                     2982.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.451
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
; 
 Flack x determined using 4754 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.022(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+0.6833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10364
_reflns_number_total             10789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy02390f2.cif
_cod_data_source_block           cis-1a-M
_cod_depositor_comments
'Adding full bibliography for 1560262--1560266.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560264
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.18909(2) 0.37730(2) 0.01419(2) 0.01863(8) Uani 1 1 d . . . . .
Cl1 Cl 0.03228(6) 0.31924(8) -0.07250(6) 0.0306(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15334(7) 0.54909(7) -0.03130(6) 0.0330(2) Uani 1 1 d . . . . .
P1 P 0.33513(6) 0.41160(7) 0.08223(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.25647(6) 0.33897(8) -0.09382(6) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.38677(18) 0.3246(2) 0.15029(16) 0.0263(6) Uani 1 1 d . . . . .
O2 O 0.37737(17) 0.5124(2) 0.13672(16) 0.0226(5) Uani 1 1 d . . . . .
O3 O 0.41066(17) 0.4107(2) 0.02229(15) 0.0266(6) Uani 1 1 d . . . . .
N1 N 0.1974(2) 0.2307(2) 0.0682(2) 0.0237(7) Uani 1 1 d . . . . .
H1A H 0.185011 0.184385 0.024919 0.028 Uiso 1 1 calc R U . . .
H1B H 0.257626 0.219723 0.100668 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1091(2) 0.4015(2) 0.11129(19) 0.0243(7) Uani 1 1 d . . . . .
H2A H 0.130809 0.458161 0.141825 0.029 Uiso 1 1 calc R U . . .
H2B H 0.046509 0.410900 0.084716 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4178(2) 0.3281(3) 0.2400(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.4842(2) 0.2519(3) 0.2778(2) 0.0256(8) Uani 1 1 d . . . . .
C3 C 0.5074(3) 0.2447(3) 0.3680(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.550113 0.193161 0.394665 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4712(3) 0.3090(3) 0.4203(3) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.4098(2) 0.3839(4) 0.3805(2) 0.0264(7) Uani 1 1 d . . . . .
H5 H 0.386351 0.430080 0.415667 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3799(2) 0.3954(3) 0.2897(2) 0.0218(8) Uani 1 1 d . . . . .
C7 C 0.3138(2) 0.4834(3) 0.2590(2) 0.0217(8) Uani 1 1 d . . . . .
C8 C 0.3226(2) 0.5479(3) 0.1920(2) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.2819(2) 0.6447(3) 0.1809(2) 0.0225(8) Uani 1 1 d . . . . .
C10 C 0.2179(3) 0.6657(3) 0.2313(3) 0.0270(9) Uani 1 1 d . . . . .
H10 H 0.187270 0.729451 0.224234 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1961(3) 0.5995(3) 0.2913(2) 0.0253(8) Uani 1 1 d . . . . .
C12 C 0.2473(3) 0.5099(3) 0.3060(2) 0.0239(8) Uani 1 1 d . . . . .
H12 H 0.237106 0.465275 0.349190 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5304(3) 0.1793(3) 0.2236(3) 0.0343(10) Uani 1 1 d . . . . .
C14 C 0.6066(4) 0.1123(5) 0.2825(3) 0.0537(14) Uani 1 1 d . . . . .
H14A H 0.576199 0.068864 0.317453 0.081 Uiso 1 1 calc R U . . .
H14B H 0.654317 0.154924 0.320459 0.081 Uiso 1 1 calc R U . . .
H14C H 0.637556 0.070406 0.246949 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4562(3) 0.1089(4) 0.1690(3) 0.0448(11) Uani 1 1 d . . . . .
H15A H 0.407492 0.148716 0.129161 0.067 Uiso 1 1 calc R U . . .
H15B H 0.426140 0.069243 0.206711 0.067 Uiso 1 1 calc R U . . .
H15C H 0.487159 0.063483 0.136069 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5820(3) 0.2408(4) 0.1671(3) 0.0429(11) Uani 1 1 d . . . . .
H16A H 0.614299 0.194858 0.135689 0.064 Uiso 1 1 calc R U . . .
H16B H 0.629051 0.285311 0.203802 0.064 Uiso 1 1 calc R U . . .
H16C H 0.535426 0.281407 0.125830 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4984(4) 0.2989(4) 0.5199(3) 0.0500(10) Uani 1 1 d . U . . .
C18 C 0.5474(5) 0.3957(5) 0.5581(4) 0.0860(16) Uani 1 1 d . U . . .
H18A H 0.566421 0.390155 0.621083 0.129 Uiso 1 1 calc R U . . .
H18B H 0.503296 0.452444 0.541637 0.129 Uiso 1 1 calc R U . . .
H18C H 0.603961 0.407024 0.536140 0.129 Uiso 1 1 calc R U . . .
C19 C 0.4068(5) 0.2913(6) 0.5513(4) 0.0809(15) Uani 1 1 d . U . . .
H19A H 0.373356 0.228677 0.529797 0.121 Uiso 1 1 calc R U . . .
H19B H 0.365539 0.348924 0.529555 0.121 Uiso 1 1 calc R U . . .
H19C H 0.422861 0.291352 0.614443 0.121 Uiso 1 1 calc R U . . .
C20 C 0.5597(5) 0.2093(5) 0.5520(4) 0.0773(15) Uani 1 1 d . U . . .
H20A H 0.618800 0.213874 0.532968 0.116 Uiso 1 1 calc R U . . .
H20B H 0.525499 0.147640 0.528989 0.116 Uiso 1 1 calc R U . . .
H20C H 0.574785 0.207695 0.615184 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3093(3) 0.7311(3) 0.1255(2) 0.0254(8) Uani 1 1 d . . . . .
C22 C 0.3630(3) 0.6997(3) 0.0587(3) 0.0365(10) Uani 1 1 d . . . . .
H22A H 0.378672 0.759714 0.029287 0.055 Uiso 1 1 calc R U . . .
H22B H 0.322999 0.654513 0.016474 0.055 Uiso 1 1 calc R U . . .
H22C H 0.421922 0.664854 0.087641 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2198(3) 0.7892(4) 0.0768(3) 0.0377(10) Uani 1 1 d . . . . .
H23A H 0.238267 0.841757 0.041138 0.057 Uiso 1 1 calc R U . . .
H23B H 0.189040 0.820243 0.118498 0.057 Uiso 1 1 calc R U . . .
H23C H 0.175267 0.742499 0.039968 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3739(3) 0.8028(4) 0.1904(3) 0.0450(11) Uani 1 1 d . . . . .
H24A H 0.430770 0.766356 0.221762 0.067 Uiso 1 1 calc R U . . .
H24B H 0.338986 0.828028 0.231250 0.067 Uiso 1 1 calc R U . . .
H24C H 0.392981 0.859599 0.159282 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1183(3) 0.6236(3) 0.3392(3) 0.0343(9) Uani 1 1 d . . . . .
C26 C 0.0231(4) 0.6108(7) 0.2784(4) 0.085(2) Uani 1 1 d . U . . .
H26A H -0.026135 0.638101 0.304394 0.128 Uiso 1 1 calc R U . . .
H26B H 0.011003 0.539026 0.265996 0.128 Uiso 1 1 calc R U . . .
H26C H 0.021674 0.646826 0.224638 0.128 Uiso 1 1 calc R U . . .
C27 C 0.1276(5) 0.7317(5) 0.3718(5) 0.0792(19) Uani 1 1 d . U . . .
H27A H 0.119037 0.777922 0.322721 0.119 Uiso 1 1 calc R U . . .
H27B H 0.190873 0.741719 0.410428 0.119 Uiso 1 1 calc R U . . .
H27C H 0.078719 0.745122 0.403154 0.119 Uiso 1 1 calc R U . . .
C28 C 0.1256(4) 0.5575(5) 0.4183(4) 0.0630(15) Uani 1 1 d . U . . .
H28A H 0.084739 0.584981 0.453301 0.095 Uiso 1 1 calc R U . . .
H28B H 0.191802 0.556068 0.452604 0.095 Uiso 1 1 calc R U . . .
H28C H 0.104918 0.488954 0.400040 0.095 Uiso 1 1 calc R U . . .
C29 C 0.3715(3) 0.4071(3) -0.0700(2) 0.0288(9) Uani 1 1 d . . . . .
H29A H 0.416502 0.372325 -0.097790 0.035 Uiso 1 1 calc R U . . .
H29B H 0.361670 0.476430 -0.093344 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2050(2) 0.3695(4) -0.2078(2) 0.0296(8) Uani 1 1 d . . . . .
C31 C 0.1339(4) 0.4415(4) -0.2294(3) 0.0494(13) Uani 1 1 d . . . . .
H31 H 0.111669 0.474356 -0.185395 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0946(4) 0.4659(5) -0.3165(3) 0.0632(16) Uani 1 1 d . . . . .
H32 H 0.046383 0.515872 -0.331592 0.076 Uiso 1 1 calc R U . . .
C33 C 0.1268(4) 0.4165(5) -0.3802(3) 0.0660(17) Uani 1 1 d . . . . .
H33 H 0.099803 0.431897 -0.439154 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1975(4) 0.3455(5) -0.3584(3) 0.0678(18) Uani 1 1 d . . . . .
H34 H 0.219157 0.311722 -0.402316 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2375(4) 0.3228(5) -0.2721(3) 0.0567(14) Uani 1 1 d . . . . .
H35 H 0.287583 0.274778 -0.257384 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2854(3) 0.2051(3) -0.0976(2) 0.0257(8) Uani 1 1 d . . . . .
C37 C 0.2086(3) 0.1384(3) -0.1261(3) 0.0406(11) Uani 1 1 d . . . . .
H37 H 0.145986 0.164312 -0.147174 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2235(4) 0.0354(4) -0.1237(4) 0.0512(13) Uani 1 1 d . . . . .
H38 H 0.171153 -0.008910 -0.143407 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3139(4) -0.0032(4) -0.0929(3) 0.0506(13) Uani 1 1 d . . . . .
H39 H 0.323774 -0.073956 -0.091489 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3901(4) 0.0613(4) -0.0642(3) 0.0504(13) Uani 1 1 d . . . . .
H40 H 0.452523 0.034837 -0.043217 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3753(3) 0.1660(4) -0.0659(3) 0.0379(10) Uani 1 1 d . . . . .
H41 H 0.427599 0.210012 -0.045013 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1284(2) 0.2164(3) 0.1233(2) 0.0223(8) Uani 1 1 d . . . . .
H42 H 0.064656 0.200042 0.084582 0.027 Uiso 1 1 calc R U . . .
C43 C 0.1187(3) 0.3141(3) 0.1715(2) 0.0244(8) Uani 1 1 d . . . . .
H43 H 0.178453 0.323478 0.218039 0.029 Uiso 1 1 calc R U . . .
C44 C 0.1574(3) 0.1298(3) 0.1866(2) 0.0242(8) Uani 1 1 d . . . . .
C45 C 0.1007(3) 0.0445(3) 0.1800(3) 0.0295(9) Uani 1 1 d . . . . .
H45 H 0.044339 0.039070 0.134824 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1267(3) -0.0337(3) 0.2400(3) 0.0391(11) Uani 1 1 d . . . . .
H46 H 0.087830 -0.092001 0.235308 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2089(3) -0.0265(3) 0.3061(3) 0.0402(11) Uani 1 1 d . . . . .
H47 H 0.226327 -0.079700 0.346632 0.048 Uiso 1 1 calc R U . . .
C48 C 0.2658(3) 0.0594(3) 0.3128(3) 0.0383(10) Uani 1 1 d . . . . .
H48 H 0.322237 0.065000 0.357936 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2397(3) 0.1364(3) 0.2534(3) 0.0330(10) Uani 1 1 d . . . . .
H49 H 0.278568 0.194840 0.258289 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0357(3) 0.3030(4) 0.2143(3) 0.0386(8) Uani 1 1 d . U . . .
C51 C -0.0568(3) 0.2926(4) 0.1642(3) 0.0457(8) Uani 1 1 d . U . . .
H51 H -0.069223 0.297887 0.103251 0.055 Uiso 1 1 calc R U . . .
C52 C -0.1317(4) 0.2745(5) 0.2027(4) 0.0570(9) Uani 1 1 d . U . . .
H52 H -0.194596 0.265505 0.168039 0.068 Uiso 1 1 calc R U . . .
C53 C -0.1145(4) 0.2699(5) 0.2887(4) 0.0619(9) Uani 1 1 d . U . . .
H53 H -0.166327 0.259628 0.314268 0.074 Uiso 1 1 calc R U . . .
C54 C -0.0243(4) 0.2796(5) 0.3412(4) 0.0589(9) Uani 1 1 d . U . . .
H54 H -0.013721 0.275653 0.402121 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0522(4) 0.2954(4) 0.3032(3) 0.0481(8) Uani 1 1 d . U . . .
H55 H 0.115258 0.300944 0.338384 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Ru1 P1 92.19(9) . . ?
N1 Ru1 N2 80.26(11) . . ?
P1 Ru1 N2 103.59(8) . . ?
N1 Ru1 P2 96.57(9) . . ?
P1 Ru1 P2 83.02(4) . . ?
N2 Ru1 P2 172.71(8) . . ?
N1 Ru1 Cl2 167.79(8) . . ?
P1 Ru1 Cl2 93.59(4) . . ?
N2 Ru1 Cl2 87.93(8) . . ?
P2 Ru1 Cl2 94.79(4) . . ?
N1 Ru1 Cl1 83.92(9) . . ?
P1 Ru1 Cl1 172.16(4) . . ?
N2 Ru1 Cl1 82.51(8) . . ?
P2 Ru1 Cl1 90.65(4) . . ?
Cl2 Ru1 Cl1 91.53(3) . . ?
O3 P1 O2 95.96(13) . . ?
O3 P1 O1 97.13(14) . . ?
O2 P1 O1 100.03(13) . . ?
O3 P1 Ru1 114.63(10) . . ?
O2 P1 Ru1 128.99(10) . . ?
O1 P1 Ru1 114.40(10) . . ?
C36 P2 C30 102.8(2) . . ?
C36 P2 C29 106.26(18) . . ?
C30 P2 C29 102.71(17) . . ?
C36 P2 Ru1 113.10(12) . . ?
C30 P2 Ru1 124.60(13) . . ?
C29 P2 Ru1 105.76(12) . . ?
C1 O1 P1 129.7(2) . . ?
C8 O2 P1 114.6(2) . . ?
C29 O3 P1 116.9(2) . . ?
C42 N1 Ru1 112.2(2) . . ?
C42 N1 H1A 109.2 . . ?
Ru1 N1 H1A 109.2 . . ?
C42 N1 H1B 109.2 . . ?
Ru1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C43 N2 Ru1 111.4(2) . . ?
C43 N2 H2A 109.3 . . ?
Ru1 N2 H2A 109.3 . . ?
C43 N2 H2B 109.3 . . ?
Ru1 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 115.2(3) . . ?
C6 C1 C2 122.1(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C13 120.4(3) . . ?
C1 C2 C13 122.8(3) . . ?
C4 C3 C2 123.3(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C17 120.5(4) . . ?
C3 C4 C17 122.0(4) . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 116.9(3) . . ?
C1 C6 C7 128.0(3) . . ?
C5 C6 C7 115.1(3) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C6 123.3(3) . . ?
C12 C7 C6 118.8(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 O2 116.7(3) . . ?
C9 C8 O2 120.7(3) . . ?
C10 C9 C8 115.3(3) . . ?
C10 C9 C21 118.7(3) . . ?
C8 C9 C21 125.8(3) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C25 121.1(3) . . ?
C10 C11 C25 122.0(4) . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C15 C13 C14 107.0(4) . . ?
C15 C13 C16 111.3(4) . . ?
C14 C13 C16 106.6(4) . . ?
C15 C13 C2 111.1(3) . . ?
C14 C13 C2 111.0(3) . . ?
C16 C13 C2 109.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 110.9(5) . . ?
C20 C17 C19 108.8(5) . . ?
C18 C17 C19 106.2(5) . . ?
C20 C17 C4 113.6(4) . . ?
C18 C17 C4 108.3(4) . . ?
C19 C17 C4 108.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 108.1(3) . . ?
C22 C21 C23 107.0(3) . . ?
C24 C21 C23 109.0(3) . . ?
C22 C21 C9 116.3(3) . . ?
C24 C21 C9 105.6(3) . . ?
C23 C21 C9 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 108.7(5) . . ?
C26 C25 C28 109.9(5) . . ?
C27 C25 C28 106.1(5) . . ?
C26 C25 C11 108.8(4) . . ?
C27 C25 C11 110.6(4) . . ?
C28 C25 C11 112.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 P2 109.4(2) . . ?
O3 C29 H29A 109.8 . . ?
P2 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
P2 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 119.6(4) . . ?
C31 C30 P2 119.6(3) . . ?
C35 C30 P2 120.8(3) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.8(4) . . ?
C41 C36 P2 123.9(3) . . ?
C37 C36 P2 116.9(3) . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.4(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
N1 C42 C44 111.9(3) . . ?
N1 C42 C43 110.2(3) . . ?
C44 C42 C43 110.4(3) . . ?
N1 C42 H42 108.0 . . ?
C44 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
N2 C43 C50 114.0(3) . . ?
N2 C43 C42 109.8(3) . . ?
C50 C43 C42 108.8(3) . . ?
N2 C43 H43 108.0 . . ?
C50 C43 H43 108.0 . . ?
C42 C43 H43 108.0 . . ?
C45 C44 C49 119.2(4) . . ?
C45 C44 C42 120.4(3) . . ?
C49 C44 C42 120.4(3) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 121.1(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C55 C50 C51 118.8(4) . . ?
C55 C50 C43 120.8(4) . . ?
C51 C50 C43 120.2(4) . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 122.1(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 118.7(5) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C50 C55 C54 120.1(5) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
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 N1 2.121(3) . ?
Ru1 P1 2.1741(10) . ?
Ru1 N2 2.180(3) . ?
Ru1 P2 2.2445(10) . ?
Ru1 Cl2 2.4112(11) . ?
Ru1 Cl1 2.4733(10) . ?
P1 O3 1.624(3) . ?
P1 O2 1.631(3) . ?
P1 O1 1.637(3) . ?
P2 C36 1.830(4) . ?
P2 C30 1.837(4) . ?
P2 C29 1.851(4) . ?
O1 C1 1.395(4) . ?
O2 C8 1.407(4) . ?
O3 C29 1.446(4) . ?
N1 C42 1.500(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C43 1.492(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C6 1.397(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.402(5) . ?
C2 C13 1.555(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C17 1.552(6) . ?
C5 C6 1.418(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(5) . ?
C7 C8 1.403(5) . ?
C7 C12 1.405(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.399(5) . ?
C9 C21 1.561(5) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 C25 1.546(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.526(7) . ?
C13 C14 1.544(6) . ?
C13 C16 1.543(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.497(8) . ?
C17 C18 1.522(8) . ?
C17 C19 1.534(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(6) . ?
C21 C24 1.542(6) . ?
C21 C23 1.543(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.488(8) . ?
C25 C27 1.522(8) . ?
C25 C28 1.522(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.384(7) . ?
C30 C35 1.382(6) . ?
C31 C32 1.408(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.377(6) . ?
C36 C37 1.406(6) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C44 1.521(5) . ?
C42 C43 1.534(5) . ?
C42 H42 1.0000 . ?
C43 C50 1.531(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.387(5) . ?
C44 C49 1.393(5) . ?
C45 C46 1.400(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.386(7) . ?
C50 C51 1.388(6) . ?
C51 C52 1.394(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.339(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
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
O3 P1 O1 C1 124.9(3) . . . . ?
O2 P1 O1 C1 27.5(3) . . . . ?
Ru1 P1 O1 C1 -113.9(3) . . . . ?
O3 P1 O2 C8 172.8(2) . . . . ?
O1 P1 O2 C8 -88.8(2) . . . . ?
Ru1 P1 O2 C8 44.2(3) . . . . ?
O2 P1 O3 C29 -126.4(3) . . . . ?
O1 P1 O3 C29 132.7(3) . . . . ?
Ru1 P1 O3 C29 11.7(3) . . . . ?
P1 O1 C1 C6 23.7(5) . . . . ?
P1 O1 C1 C2 -162.1(3) . . . . ?
O1 C1 C2 C3 -171.8(3) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
O1 C1 C2 C13 8.4(5) . . . . ?
C6 C1 C2 C13 -177.3(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C13 C2 C3 C4 177.9(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C17 180.0(4) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C17 C4 C5 C6 -178.1(4) . . . . ?
O1 C1 C6 C5 173.1(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
O1 C1 C6 C7 -10.1(6) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
C4 C5 C6 C1 -1.8(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C1 C6 C7 C8 -39.7(5) . . . . ?
C5 C6 C7 C8 137.1(4) . . . . ?
C1 C6 C7 C12 148.2(4) . . . . ?
C5 C6 C7 C12 -35.0(5) . . . . ?
C12 C7 C8 C9 12.0(5) . . . . ?
C6 C7 C8 C9 -160.1(3) . . . . ?
C12 C7 C8 O2 -169.9(3) . . . . ?
C6 C7 C8 O2 18.0(5) . . . . ?
P1 O2 C8 C7 62.8(3) . . . . ?
P1 O2 C8 C9 -119.0(3) . . . . ?
C7 C8 C9 C10 -11.0(5) . . . . ?
O2 C8 C9 C10 171.0(3) . . . . ?
C7 C8 C9 C21 162.7(3) . . . . ?
O2 C8 C9 C21 -15.3(5) . . . . ?
C8 C9 C10 C11 2.1(6) . . . . ?
C21 C9 C10 C11 -172.0(3) . . . . ?
C9 C10 C11 C12 5.2(6) . . . . ?
C9 C10 C11 C25 -174.6(4) . . . . ?
C10 C11 C12 C7 -4.1(6) . . . . ?
C25 C11 C12 C7 175.6(4) . . . . ?
C8 C7 C12 C11 -4.1(5) . . . . ?
C6 C7 C12 C11 168.5(3) . . . . ?
C3 C2 C13 C15 113.5(4) . . . . ?
C1 C2 C13 C15 -66.7(5) . . . . ?
C3 C2 C13 C14 -5.4(6) . . . . ?
C1 C2 C13 C14 174.3(4) . . . . ?
C3 C2 C13 C16 -123.0(4) . . . . ?
C1 C2 C13 C16 56.8(5) . . . . ?
C5 C4 C17 C20 175.6(5) . . . . ?
C3 C4 C17 C20 -4.8(7) . . . . ?
C5 C4 C17 C18 -60.8(6) . . . . ?
C3 C4 C17 C18 118.8(5) . . . . ?
C5 C4 C17 C19 54.3(6) . . . . ?
C3 C4 C17 C19 -126.1(5) . . . . ?
C10 C9 C21 C22 -168.3(3) . . . . ?
C8 C9 C21 C22 18.3(5) . . . . ?
C10 C9 C21 C24 71.9(4) . . . . ?
C8 C9 C21 C24 -101.5(4) . . . . ?
C10 C9 C21 C23 -45.9(5) . . . . ?
C8 C9 C21 C23 140.7(4) . . . . ?
C12 C11 C25 C26 -105.5(5) . . . . ?
C10 C11 C25 C26 74.3(6) . . . . ?
C12 C11 C25 C27 135.2(5) . . . . ?
C10 C11 C25 C27 -45.1(6) . . . . ?
C12 C11 C25 C28 16.7(6) . . . . ?
C10 C11 C25 C28 -163.6(4) . . . . ?
P1 O3 C29 P2 -30.0(3) . . . . ?
C36 P2 C29 O3 -86.0(3) . . . . ?
C30 P2 C29 O3 166.4(3) . . . . ?
Ru1 P2 C29 O3 34.4(3) . . . . ?
C36 P2 C30 C31 147.4(4) . . . . ?
C29 P2 C30 C31 -102.3(4) . . . . ?
Ru1 P2 C30 C31 17.3(5) . . . . ?
C36 P2 C30 C35 -33.7(5) . . . . ?
C29 P2 C30 C35 76.5(5) . . . . ?
Ru1 P2 C30 C35 -163.9(4) . . . . ?
C35 C30 C31 C32 0.6(8) . . . . ?
P2 C30 C31 C32 179.5(5) . . . . ?
C30 C31 C32 C33 0.8(9) . . . . ?
C31 C32 C33 C34 -1.0(10) . . . . ?
C32 C33 C34 C35 -0.2(10) . . . . ?
C31 C30 C35 C34 -1.8(9) . . . . ?
P2 C30 C35 C34 179.3(5) . . . . ?
C33 C34 C35 C30 1.6(10) . . . . ?
C30 P2 C36 C41 123.0(4) . . . . ?
C29 P2 C36 C41 15.4(4) . . . . ?
Ru1 P2 C36 C41 -100.2(4) . . . . ?
C30 P2 C36 C37 -64.3(3) . . . . ?
C29 P2 C36 C37 -171.8(3) . . . . ?
Ru1 P2 C36 C37 72.6(3) . . . . ?
C41 C36 C37 C38 -1.2(7) . . . . ?
P2 C36 C37 C38 -174.3(4) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C37 C36 C41 C40 1.6(7) . . . . ?
P2 C36 C41 C40 174.2(4) . . . . ?
C39 C40 C41 C36 -1.2(8) . . . . ?
Ru1 N1 C42 C44 -159.1(2) . . . . ?
Ru1 N1 C42 C43 -35.8(3) . . . . ?
Ru1 N2 C43 C50 -155.0(3) . . . . ?
Ru1 N2 C43 C42 -32.6(3) . . . . ?
N1 C42 C43 N2 44.8(4) . . . . ?
C44 C42 C43 N2 169.0(3) . . . . ?
N1 C42 C43 C50 170.2(3) . . . . ?
C44 C42 C43 C50 -65.6(4) . . . . ?
N1 C42 C44 C45 -114.9(4) . . . . ?
C43 C42 C44 C45 121.9(4) . . . . ?
N1 C42 C44 C49 66.9(5) . . . . ?
C43 C42 C44 C49 -56.3(5) . . . . ?
C49 C44 C45 C46 -0.1(6) . . . . ?
C42 C44 C45 C46 -178.3(4) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C47 C48 C49 0.0(7) . . . . ?
C47 C48 C49 C44 -0.1(7) . . . . ?
C45 C44 C49 C48 0.2(7) . . . . ?
C42 C44 C49 C48 178.4(4) . . . . ?
N2 C43 C50 C55 -127.3(4) . . . . ?
C42 C43 C50 C55 109.8(5) . . . . ?
N2 C43 C50 C51 57.6(5) . . . . ?
C42 C43 C50 C51 -65.3(5) . . . . ?
C55 C50 C51 C52 -0.3(8) . . . . ?
C43 C50 C51 C52 175.0(5) . . . . ?
C50 C51 C52 C53 1.9(9) . . . . ?
C51 C52 C53 C54 -1.9(10) . . . . ?
C52 C53 C54 C55 0.4(9) . . . . ?
C51 C50 C55 C54 -1.3(8) . . . . ?
C43 C50 C55 C54 -176.5(4) . . . . ?
C53 C54 C55 C50 1.2(8) . . . . ?
